Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine gfprint 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=101,11=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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 -0.59972 -0.70196 1.45337 C -0.60103 0.70597 1.45178 C -0.99239 1.35706 0.28981 C -2.08196 0.7695 -0.57498 C -2.08002 -0.77306 -0.57368 C -0.98895 -1.35635 0.29233 H -0.83861 2.43034 0.18608 H -0.13945 1.25268 2.2688 H -0.13751 -1.24604 2.27175 H -3.05605 1.13423 -0.18371 H -2.01973 1.1544 -1.60965 H -3.05321 -1.13969 -0.18203 H -2.01645 -1.15942 -1.60774 H -0.8341 -2.42987 0.19199 C 0.62255 -0.70092 -0.95457 C 0.62242 0.69843 -0.95695 C 2.40422 0.00129 0.32785 H 0.29577 -1.41667 -1.68458 H 0.29383 1.41224 -1.68785 H 3.4496 0.00134 -0.00522 H 2.23847 0.00283 1.41312 O 1.74976 -1.16403 -0.24218 O 1.74859 1.16452 -0.24541 Add virtual bond connecting atoms C15 and C6 Dist= 4.04D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.51 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1438 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5102 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.1404 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3994 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0733 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4116 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4113 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0979 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.453 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0409 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.1483 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.8872 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0479 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1426 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8898 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.017 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.1362 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.4891 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 115.5154 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 95.2155 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 98.1059 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8125 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6449 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 111.0905 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2091 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.4151 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 105.3402 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8069 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 109.2148 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.4087 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 107.6485 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 111.0875 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 105.3472 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0025 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 120.1106 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 97.5714 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 115.5019 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 95.2565 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 98.1115 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 107.8865 calculate D2E/DX2 analytically ! ! A32 A(6,15,18) 87.8674 calculate D2E/DX2 analytically ! ! A33 A(6,15,22) 101.9323 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 131.7342 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 109.2088 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 111.5676 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 107.837 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.7712 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 101.9112 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 131.7835 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 109.2273 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5945 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.3558 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.0657 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.0651 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 108.7196 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 108.7075 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.5 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1305 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 107.1312 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0485 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.0757 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 169.1495 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0252 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.4532 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 169.1014 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 65.1187 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 155.53 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) 0.0846 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,15) -103.8981 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.3868 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -169.0212 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.0899 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -155.5739 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 0.0181 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 103.9494 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.701 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 86.853 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -158.2987 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) 169.6274 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -69.8187 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 45.0296 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 68.0635 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -171.3826 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -56.5342 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) 57.2649 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -169.2654 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -57.6602 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) -63.9775 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 69.4922 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -178.9026 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,15) 179.2846 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,19) -47.2458 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,23) 64.3595 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0071 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 119.667 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -124.9461 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6479 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) 0.012 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.399 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 124.9733 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -115.3668 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) 0.0201 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 33.7082 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,14) -169.763 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,15) -68.1748 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,1) -86.8519 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,14) 69.6769 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,15) 171.2652 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 158.2909 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) -45.1803 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,15) 56.4079 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) -57.2507 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,18) 169.2812 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,22) 57.6822 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) 64.0007 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,18) -69.4674 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,22) 178.9337 calculate D2E/DX2 analytically ! ! D59 D(14,6,15,16) -179.2658 calculate D2E/DX2 analytically ! ! D60 D(14,6,15,18) 47.2662 calculate D2E/DX2 analytically ! ! D61 D(14,6,15,22) -64.3328 calculate D2E/DX2 analytically ! ! D62 D(6,15,16,3) -0.0081 calculate D2E/DX2 analytically ! ! D63 D(6,15,16,19) -103.4671 calculate D2E/DX2 analytically ! ! D64 D(6,15,16,23) 109.9816 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 103.6123 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.1534 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -146.3979 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,3) -110.0379 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 146.5031 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.0481 calculate D2E/DX2 analytically ! ! D71 D(6,15,22,17) -108.4089 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 5.548 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 159.1477 calculate D2E/DX2 analytically ! ! D74 D(3,16,23,17) 108.427 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -5.4713 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -159.2378 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -124.63 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 108.2433 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -8.7297 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 124.602 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -108.2798 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 8.7012 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 -0.599720 -0.701964 1.453374 2 6 0 -0.601034 0.705967 1.451783 3 6 0 -0.992394 1.357062 0.289811 4 6 0 -2.081959 0.769496 -0.574976 5 6 0 -2.080018 -0.773060 -0.573684 6 6 0 -0.988952 -1.356345 0.292325 7 1 0 -0.838614 2.430338 0.186084 8 1 0 -0.139447 1.252676 2.268796 9 1 0 -0.137514 -1.246042 2.271754 10 1 0 -3.056048 1.134233 -0.183706 11 1 0 -2.019728 1.154397 -1.609649 12 1 0 -3.053208 -1.139686 -0.182030 13 1 0 -2.016450 -1.159423 -1.607742 14 1 0 -0.834103 -2.429873 0.191991 15 6 0 0.622550 -0.700922 -0.954574 16 6 0 0.622416 0.698434 -0.956950 17 6 0 2.404222 0.001290 0.327850 18 1 0 0.295766 -1.416665 -1.684576 19 1 0 0.293831 1.412238 -1.687853 20 1 0 3.449604 0.001341 -0.005219 21 1 0 2.238474 0.002829 1.413118 22 8 0 1.749755 -1.164032 -0.242183 23 8 0 1.748591 1.164519 -0.245407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407933 0.000000 3 C 2.397428 1.388260 0.000000 4 C 2.911431 2.510961 1.510047 0.000000 5 C 2.511036 2.911603 2.542827 1.542558 0.000000 6 C 1.388435 2.397489 2.713410 2.542848 1.510172 7 H 3.387390 2.152183 1.089187 2.209868 3.518535 8 H 2.167344 1.086031 2.157498 3.477622 3.993634 9 H 1.086002 2.167381 3.381578 3.993386 3.477578 10 H 3.476377 2.980827 2.128976 1.111294 2.177724 11 H 3.852870 3.403843 2.168971 1.105699 2.189052 12 H 2.980898 3.476915 3.271596 2.177776 1.111263 13 H 3.403942 3.852762 3.313924 2.188978 1.105709 14 H 2.152137 3.387461 3.791504 3.518714 2.209885 15 C 2.700400 3.044183 2.896867 3.101708 2.730230 16 C 3.043746 2.701644 2.143785 2.732142 3.100861 17 C 3.284058 3.285020 3.657399 4.640157 4.639051 18 H 3.340572 3.891859 3.640209 3.415273 2.700492 19 H 3.890449 3.340197 2.359783 2.701109 3.413511 20 H 4.361096 4.361997 4.653640 5.613633 5.612448 21 H 2.924671 2.925526 3.678896 4.817306 4.816509 22 O 2.934017 3.448569 3.762753 4.304801 3.863925 23 O 3.447344 2.934529 2.799380 3.864941 4.303513 6 7 8 9 10 6 C 0.000000 7 H 3.791155 0.000000 8 H 3.381581 2.492672 0.000000 9 H 2.157603 4.284546 2.498720 0.000000 10 H 3.271463 2.594927 3.812526 4.495869 0.000000 11 H 3.314186 2.499543 4.311317 4.936611 1.762861 12 H 2.129109 4.217227 4.496660 3.812301 2.273921 13 H 2.169052 4.182283 4.936487 4.311426 2.893009 14 H 1.089269 4.860217 4.284487 2.492410 4.216757 15 C 2.140391 3.638803 3.845426 3.359173 4.182597 16 C 2.894704 2.537839 3.360514 3.844868 3.784035 17 C 3.654869 4.054178 3.435621 3.434388 5.599982 18 H 2.358448 4.425564 4.789983 3.983640 4.471504 19 H 3.637539 2.414663 3.983499 4.788632 3.682585 20 H 4.651088 4.932082 4.429252 4.428091 6.605968 21 H 3.676929 4.106931 2.819364 2.818200 5.644633 22 O 2.796998 4.450007 3.964162 3.144581 5.327399 23 O 3.760060 2.912407 3.145421 3.962865 4.805131 11 12 13 14 15 11 H 0.000000 12 H 2.892921 0.000000 13 H 2.313823 1.762927 0.000000 14 H 4.183133 2.594013 2.500205 0.000000 15 C 3.294384 3.781605 2.757022 2.534901 0.000000 16 C 2.759501 4.182033 3.292230 3.637007 1.399358 17 C 4.965369 5.598691 4.963478 4.051637 2.304792 18 H 3.460851 3.681031 2.327750 2.413441 1.073303 19 H 2.329196 4.470178 3.457927 4.423558 2.260796 20 H 5.815267 6.604526 5.813192 4.929487 3.063769 21 H 5.347477 5.643734 5.346102 4.104865 2.951684 22 O 4.631855 4.803401 4.006129 2.909842 1.411582 23 O 4.007678 5.326411 4.629492 4.447615 2.291453 16 17 18 19 20 16 C 0.000000 17 C 2.304681 0.000000 18 H 2.260483 3.241302 0.000000 19 H 1.073174 3.241540 2.828906 0.000000 20 H 3.063449 1.097159 3.844174 3.844579 0.000000 21 H 2.951734 1.097853 3.922344 3.922256 1.865079 22 O 2.291411 1.453011 2.063590 3.293455 2.074544 23 O 1.411311 1.453127 3.293087 2.063575 2.074637 21 22 23 21 H 0.000000 22 O 2.083370 0.000000 23 O 2.083318 2.328554 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 0.599720 0.701964 1.453374 2 6 0 0.601034 -0.705967 1.451783 3 6 0 0.992394 -1.357062 0.289811 4 6 0 2.081959 -0.769496 -0.574976 5 6 0 2.080018 0.773060 -0.573684 6 6 0 0.988952 1.356345 0.292325 7 1 0 0.838614 -2.430338 0.186084 8 1 0 0.139447 -1.252676 2.268796 9 1 0 0.137514 1.246042 2.271754 10 1 0 3.056048 -1.134233 -0.183706 11 1 0 2.019728 -1.154397 -1.609649 12 1 0 3.053208 1.139686 -0.182030 13 1 0 2.016450 1.159423 -1.607742 14 1 0 0.834103 2.429873 0.191991 15 6 0 -0.622550 0.700922 -0.954574 16 6 0 -0.622416 -0.698434 -0.956950 17 6 0 -2.404222 -0.001290 0.327850 18 1 0 -0.295766 1.416665 -1.684576 19 1 0 -0.293831 -1.412238 -1.687853 20 1 0 -3.449604 -0.001341 -0.005219 21 1 0 -2.238474 -0.002829 1.413118 22 8 0 -1.749755 1.164032 -0.242183 23 8 0 -1.748591 -1.164519 -0.245407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533349 1.0814115 0.9942626 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.133306534480 1.326519836136 2.746478782566 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 1.133306534480 1.326519836136 2.746478782566 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 1.133306534480 1.326519836136 2.746478782566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.133306534480 1.326519836136 2.746478782566 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.135789539945 -1.334084167952 2.743472228288 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 1.135789539945 -1.334084167952 2.743472228288 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 1.135789539945 -1.334084167952 2.743472228288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.135789539945 -1.334084167952 2.743472228288 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.875352715529 -2.564475430760 0.547663374207 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 1.875352715529 -2.564475430760 0.547663374207 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 1.875352715529 -2.564475430760 0.547663374207 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.875352715529 -2.564475430760 0.547663374207 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.934332209017 -1.454136679030 -1.086547219073 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 3.934332209017 -1.454136679030 -1.086547219073 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 3.934332209017 -1.454136679030 -1.086547219073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.934332209017 -1.454136679030 -1.086547219073 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.930664354319 1.460871705740 -1.084105692909 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.930664354319 1.460871705740 -1.084105692909 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.930664354319 1.460871705740 -1.084105692909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.930664354319 1.460871705740 -1.084105692909 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.868848460638 2.563120686527 0.552414145705 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 C6 Shell 22 SP 3 bf 77 - 80 1.868848460638 2.563120686527 0.552414145705 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 C6 Shell 23 SP 1 bf 81 - 84 1.868848460638 2.563120686527 0.552414145705 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.868848460638 2.563120686527 0.552414145705 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.584750558644 -4.592673125418 0.351647751621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.584750558644 -4.592673125418 0.351647751621 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 1.584750558644 -4.592673125418 0.351647751621 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 0.263516486682 -2.367214421297 4.287403045296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 0.263516486682 -2.367214421297 4.287403045296 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 0.263516486682 -2.367214421297 4.287403045296 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 0.259863814089 2.354678282144 4.292992855197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 0.259863814089 2.354678282144 4.292992855197 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 0.259863814089 2.354678282144 4.292992855197 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 5.775093623547 -2.143389785062 -0.347154075059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 5.775093623547 -2.143389785062 -0.347154075059 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 5.775093623547 -2.143389785062 -0.347154075059 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 3.816732636159 -2.181494153120 -3.041795826164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 3.816732636159 -2.181494153120 -3.041795826164 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 3.816732636159 -2.181494153120 -3.041795826164 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 5.769726954235 2.153694373495 -0.343986894060 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 5.769726954235 2.153694373495 -0.343986894060 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 5.769726954235 2.153694373495 -0.343986894060 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 3.810538269484 2.190991967894 -3.038192118429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 3.810538269484 2.190991967894 -3.038192118429 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 3.810538269484 2.190991967894 -3.038192118429 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 1.576226330874 4.591794612924 0.362810363888 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 1.576226330874 4.591794612924 0.362810363888 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 1.576226330874 4.591794612924 0.362810363888 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -1.176449026032 1.324550823695 -1.803883479664 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 50 SP 3 bf 132 - 135 -1.176449026032 1.324550823695 -1.803883479664 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 51 SP 1 bf 136 - 139 -1.176449026032 1.324550823695 -1.803883479664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -1.176449026032 1.324550823695 -1.803883479664 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -1.176195896827 -1.319848778725 -1.808373468956 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 C16 Shell 54 SP 3 bf 147 - 150 -1.176195896827 -1.319848778725 -1.808373468956 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 C16 Shell 55 SP 1 bf 151 - 154 -1.176195896827 -1.319848778725 -1.808373468956 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -1.176195896827 -1.319848778725 -1.808373468956 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -4.543321211882 -0.002437423726 0.619546666576 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 58 SP 3 bf 162 - 165 -4.543321211882 -0.002437423726 0.619546666576 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 59 SP 1 bf 166 - 169 -4.543321211882 -0.002437423726 0.619546666576 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -4.543321211882 -0.002437423726 0.619546666576 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 -0.558916713294 2.677109053251 -3.183387336123 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 -0.558916713294 2.677109053251 -3.183387336123 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 -0.558916713294 2.677109053251 -3.183387336123 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 -0.555260283452 -2.668742873378 -3.189579968660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 -0.555260283452 -2.668742873378 -3.189579968660 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 -0.555260283452 -2.668742873378 -3.189579968660 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -6.518806896133 -0.002533729464 -0.009862526778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -6.518806896133 -0.002533729464 -0.009862526778 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -6.518806896133 -0.002533729464 -0.009862526778 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -4.230102884912 -0.005345723390 2.670405967360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -4.230102884912 -0.005345723390 2.670405967360 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -4.230102884912 -0.005345723390 2.670405967360 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.306557740510 2.199701968892 -0.457659590132 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 O22 Shell 74 SP 3 bf 197 - 200 -3.306557740510 2.199701968892 -0.457659590132 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 O22 Shell 75 SP 1 bf 201 - 204 -3.306557740510 2.199701968892 -0.457659590132 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.306557740510 2.199701968892 -0.457659590132 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.304358255871 -2.200621707643 -0.463752067184 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 O23 Shell 78 SP 3 bf 212 - 215 -3.304358255871 -2.200621707643 -0.463752067184 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 O23 Shell 79 SP 1 bf 216 - 219 -3.304358255871 -2.200621707643 -0.463752067184 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.304358255871 -2.200621707643 -0.463752067184 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6002436652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.502779212 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.25D-02 3.97D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.14D-04 1.97D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 5.37D-07 9.20D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-10 2.96D-06. 61 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 8.35D-13 9.13D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.52D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 394 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16439 -19.16429 -10.28709 -10.24316 -10.24262 Alpha occ. eigenvalues -- -10.18756 -10.18751 -10.18729 -10.18715 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.08262 -0.99368 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63845 -0.60797 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52749 -0.50044 -0.49133 -0.47288 Alpha occ. eigenvalues -- -0.45533 -0.44239 -0.42494 -0.41080 -0.39848 Alpha occ. eigenvalues -- -0.39235 -0.38362 -0.36017 -0.35574 -0.34225 Alpha occ. eigenvalues -- -0.33179 -0.32295 -0.31905 -0.27366 -0.19920 Alpha occ. eigenvalues -- -0.18731 Alpha virt. eigenvalues -- 0.00509 0.01805 0.07794 0.10057 0.10618 Alpha virt. eigenvalues -- 0.11316 0.12914 0.13645 0.14021 0.14520 Alpha virt. eigenvalues -- 0.16555 0.17081 0.17669 0.18566 0.19373 Alpha virt. eigenvalues -- 0.20107 0.20466 0.24240 0.24287 0.24497 Alpha virt. eigenvalues -- 0.30746 0.31139 0.32557 0.35945 0.43199 Alpha virt. eigenvalues -- 0.46479 0.47453 0.49324 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53474 0.56332 0.56646 0.57232 Alpha virt. eigenvalues -- 0.58065 0.60221 0.63133 0.64815 0.65669 Alpha virt. eigenvalues -- 0.68539 0.69456 0.71987 0.73729 0.76392 Alpha virt. eigenvalues -- 0.76605 0.78926 0.80248 0.82111 0.82672 Alpha virt. eigenvalues -- 0.83234 0.83318 0.84296 0.84890 0.86845 Alpha virt. eigenvalues -- 0.86988 0.87586 0.87857 0.89254 0.92215 Alpha virt. eigenvalues -- 0.92834 0.92964 0.95238 0.96912 1.02312 Alpha virt. eigenvalues -- 1.04772 1.06959 1.10425 1.12723 1.13631 Alpha virt. eigenvalues -- 1.17156 1.20897 1.21390 1.23389 1.27729 Alpha virt. eigenvalues -- 1.30262 1.35063 1.37191 1.37800 1.40939 Alpha virt. eigenvalues -- 1.41753 1.44787 1.47904 1.55656 1.60159 Alpha virt. eigenvalues -- 1.60219 1.61092 1.65221 1.67918 1.69246 Alpha virt. eigenvalues -- 1.70480 1.71425 1.76481 1.81358 1.84068 Alpha virt. eigenvalues -- 1.84404 1.87435 1.89647 1.91114 1.91382 Alpha virt. eigenvalues -- 1.91684 1.93290 1.93761 1.95456 1.97493 Alpha virt. eigenvalues -- 1.98473 2.01525 2.02016 2.02231 2.04666 Alpha virt. eigenvalues -- 2.06393 2.08326 2.09824 2.15807 2.18576 Alpha virt. eigenvalues -- 2.19180 2.24727 2.25160 2.26398 2.28987 Alpha virt. eigenvalues -- 2.30834 2.32405 2.33480 2.36020 2.38982 Alpha virt. eigenvalues -- 2.39848 2.41657 2.41964 2.45535 2.45799 Alpha virt. eigenvalues -- 2.46397 2.48000 2.48735 2.51260 2.53070 Alpha virt. eigenvalues -- 2.55606 2.56893 2.57187 2.58728 2.59177 Alpha virt. eigenvalues -- 2.61360 2.62272 2.64053 2.69677 2.73209 Alpha virt. eigenvalues -- 2.73547 2.75777 2.76209 2.77370 2.77858 Alpha virt. eigenvalues -- 2.79952 2.84720 2.86185 2.89286 2.92139 Alpha virt. eigenvalues -- 2.96397 2.97689 3.06262 3.09977 3.11276 Alpha virt. eigenvalues -- 3.21657 3.25731 3.25768 3.28147 3.29234 Alpha virt. eigenvalues -- 3.32460 3.34407 3.38647 3.39550 3.47322 Alpha virt. eigenvalues -- 3.52772 3.68853 3.76762 4.06938 4.22720 Alpha virt. eigenvalues -- 4.26002 4.38128 4.42783 4.53411 4.54756 Alpha virt. eigenvalues -- 4.60408 4.70806 4.82273 5.07888 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16439 -19.16429 -10.28709 -10.24316 -10.24262 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00015 0.00017 2 2S -0.00006 0.00005 -0.00015 -0.00024 0.00049 3 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 4 2PY 0.00001 0.00002 0.00003 0.00004 0.00004 5 2PZ 0.00000 -0.00003 -0.00001 0.00014 -0.00015 6 3S 0.00070 -0.00056 0.00145 -0.00010 -0.00144 7 3PX -0.00006 0.00005 -0.00008 -0.00005 0.00036 8 3PY -0.00021 0.00023 0.00029 -0.00037 0.00182 9 3PZ -0.00019 0.00020 -0.00040 -0.00017 -0.00014 10 4XX -0.00004 0.00006 -0.00011 -0.00014 0.00018 11 4YY -0.00002 0.00005 -0.00006 -0.00014 0.00018 12 4ZZ -0.00002 0.00004 -0.00004 -0.00014 0.00013 13 4XY 0.00001 -0.00001 -0.00003 0.00007 -0.00009 14 4XZ 0.00000 0.00002 -0.00003 0.00007 -0.00005 15 4YZ 0.00001 -0.00001 0.00000 -0.00006 0.00000 16 2 C 1S 0.00002 -0.00002 -0.00006 -0.00014 -0.00017 17 2S 0.00005 -0.00006 -0.00015 -0.00023 -0.00049 18 2PX -0.00006 0.00002 0.00008 0.00004 0.00000 19 2PY -0.00002 -0.00001 -0.00003 -0.00004 0.00004 20 2PZ -0.00003 0.00000 -0.00001 0.00014 0.00015 21 3S -0.00059 0.00067 0.00144 -0.00014 0.00144 22 3PX 0.00006 -0.00006 -0.00008 -0.00004 -0.00036 23 3PY -0.00024 0.00020 -0.00029 0.00032 0.00183 24 3PZ 0.00021 -0.00018 -0.00039 -0.00017 0.00014 25 4XX 0.00006 -0.00003 -0.00010 -0.00014 -0.00018 26 4YY 0.00006 -0.00002 -0.00006 -0.00014 -0.00018 27 4ZZ 0.00004 -0.00002 -0.00004 -0.00013 -0.00013 28 4XY 0.00001 -0.00001 0.00003 -0.00007 -0.00010 29 4XZ 0.00002 0.00000 -0.00003 0.00007 0.00005 30 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00000 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00021 32 2S -0.00011 0.00002 0.00017 -0.00047 -0.00105 33 2PX -0.00007 -0.00001 -0.00002 0.00005 -0.00002 34 2PY 0.00000 -0.00001 0.00003 -0.00003 -0.00008 35 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 36 3S 0.00092 -0.00028 -0.00131 0.00198 0.00459 37 3PX 0.00029 0.00009 0.00036 -0.00114 -0.00167 38 3PY 0.00033 -0.00015 -0.00064 0.00033 0.00128 39 3PZ -0.00039 -0.00008 -0.00048 -0.00009 0.00025 40 4XX 0.00004 -0.00001 0.00004 -0.00003 -0.00007 41 4YY 0.00001 -0.00001 0.00006 -0.00023 -0.00032 42 4ZZ 0.00002 0.00001 0.00005 -0.00012 -0.00020 43 4XY 0.00001 0.00000 0.00003 -0.00010 -0.00016 44 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 45 4YZ -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 46 4 C 1S 0.00003 -0.00001 -0.00002 -0.00007 -0.00006 47 2S 0.00015 -0.00003 -0.00005 -0.00012 -0.00012 48 2PX -0.00001 0.00001 0.00001 0.00012 0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00002 50 2PZ -0.00003 0.00000 0.00002 0.00006 0.00001 51 3S -0.00106 0.00029 0.00009 0.00029 -0.00022 52 3PX 0.00055 -0.00019 -0.00024 -0.00040 -0.00059 53 3PY -0.00003 0.00016 0.00021 -0.00006 -0.00022 54 3PZ -0.00014 0.00001 0.00009 -0.00038 -0.00060 55 4XX 0.00001 -0.00001 0.00000 -0.00007 -0.00006 56 4YY 0.00003 0.00000 -0.00004 -0.00006 -0.00005 57 4ZZ 0.00004 0.00000 -0.00002 -0.00003 -0.00005 58 4XY -0.00001 -0.00001 -0.00001 0.00006 0.00000 59 4XZ 0.00003 0.00000 -0.00002 0.00001 0.00000 60 4YZ 0.00001 0.00000 0.00001 -0.00001 -0.00005 61 5 C 1S -0.00001 0.00003 -0.00002 -0.00008 0.00006 62 2S -0.00004 0.00015 -0.00005 -0.00012 0.00012 63 2PX 0.00001 -0.00001 0.00001 0.00012 -0.00014 64 2PY -0.00002 -0.00001 0.00004 0.00003 0.00002 65 2PZ 0.00000 -0.00003 0.00002 0.00006 -0.00001 66 3S 0.00032 -0.00105 0.00009 0.00030 0.00023 67 3PX -0.00021 0.00054 -0.00024 -0.00042 0.00058 68 3PY -0.00016 0.00002 -0.00021 0.00006 -0.00021 69 3PZ 0.00001 -0.00014 0.00009 -0.00039 0.00059 70 4XX -0.00001 0.00001 0.00000 -0.00007 0.00005 71 4YY 0.00000 0.00003 -0.00004 -0.00006 0.00005 72 4ZZ 0.00000 0.00004 -0.00002 -0.00003 0.00005 73 4XY 0.00001 0.00002 0.00001 -0.00006 0.00000 74 4XZ 0.00000 0.00003 -0.00002 0.00001 0.00000 75 4YZ 0.00000 -0.00001 -0.00001 0.00001 -0.00005 76 6 C 1S 0.00000 -0.00001 0.00005 -0.00008 0.00020 77 2S 0.00002 -0.00010 0.00018 -0.00050 0.00104 78 2PX -0.00001 -0.00007 -0.00002 0.00005 0.00003 79 2PY 0.00001 0.00000 -0.00003 0.00003 -0.00008 80 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 81 3S -0.00032 0.00090 -0.00132 0.00211 -0.00454 82 3PX 0.00008 0.00030 0.00036 -0.00119 0.00165 83 3PY 0.00016 -0.00032 0.00065 -0.00037 0.00127 84 3PZ -0.00007 -0.00039 -0.00048 -0.00008 -0.00025 85 4XX -0.00001 0.00004 0.00004 -0.00004 0.00007 86 4YY -0.00001 0.00001 0.00006 -0.00024 0.00032 87 4ZZ 0.00001 0.00002 0.00005 -0.00012 0.00019 88 4XY 0.00000 -0.00001 -0.00003 0.00010 -0.00016 89 4XZ 0.00001 -0.00001 0.00003 0.00011 -0.00014 90 4YZ 0.00001 0.00002 0.00001 0.00002 -0.00004 91 7 H 1S 0.00001 0.00000 0.00001 -0.00008 -0.00012 92 2S 0.00003 -0.00003 -0.00017 -0.00013 -0.00014 93 3PX -0.00004 -0.00001 -0.00003 0.00005 0.00011 94 3PY 0.00000 0.00000 -0.00001 0.00005 0.00004 95 3PZ 0.00002 0.00001 0.00002 0.00000 0.00002 96 8 H 1S 0.00003 -0.00001 -0.00004 0.00011 0.00002 97 2S -0.00003 0.00001 -0.00025 0.00002 0.00008 98 3PX -0.00002 0.00001 0.00002 0.00005 0.00007 99 3PY 0.00000 -0.00001 0.00000 0.00003 -0.00003 100 3PZ -0.00002 0.00000 0.00004 -0.00003 -0.00004 101 9 H 1S -0.00001 0.00003 -0.00004 0.00011 -0.00002 102 2S 0.00001 -0.00003 -0.00025 0.00002 -0.00008 103 3PX 0.00001 -0.00002 0.00002 0.00005 -0.00007 104 3PY 0.00001 0.00000 0.00000 -0.00002 -0.00003 105 3PZ 0.00000 -0.00002 0.00004 -0.00003 0.00004 106 10 H 1S 0.00001 0.00001 0.00002 0.00003 0.00007 107 2S -0.00011 0.00005 0.00009 0.00043 0.00053 108 3PX 0.00000 0.00000 -0.00001 -0.00006 -0.00005 109 3PY -0.00001 0.00000 -0.00001 0.00002 0.00002 110 3PZ 0.00001 -0.00001 -0.00002 0.00001 0.00001 111 11 H 1S 0.00007 -0.00002 -0.00001 -0.00006 -0.00007 112 2S -0.00003 0.00001 0.00007 -0.00039 -0.00028 113 3PX -0.00001 0.00001 0.00002 0.00004 0.00003 114 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00002 115 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 116 12 H 1S 0.00001 0.00001 0.00002 0.00003 -0.00007 117 2S 0.00006 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0.50968 203 3PY 0.56972 204 3PZ 0.60351 205 4XX 0.00163 206 4YY -0.00216 207 4ZZ -0.00848 208 4XY 0.00782 209 4XZ 0.00387 210 4YZ 0.00600 211 23 O 1S 1.99240 212 2S 0.89823 213 2PX 0.91340 214 2PY 0.95080 215 2PZ 1.03197 216 3S 1.03237 217 3PX 0.50966 218 3PY 0.57002 219 3PZ 0.60309 220 4XX 0.00163 221 4YY -0.00220 222 4ZZ -0.00845 223 4XY 0.00784 224 4XZ 0.00387 225 4YZ 0.00601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837752 0.551282 -0.044874 -0.027820 -0.029276 0.521451 2 C 0.551282 4.836848 0.521784 -0.029315 -0.027813 -0.044763 3 C -0.044874 0.521784 5.004203 0.365652 -0.040441 -0.024676 4 C -0.027820 -0.029315 0.365652 4.977132 0.338301 -0.040391 5 C -0.029276 -0.027813 -0.040441 0.338301 4.977708 0.365394 6 C 0.521451 -0.044763 -0.024676 -0.040391 0.365394 5.004605 7 H 0.006851 -0.035719 0.372733 -0.049709 0.005549 0.000250 8 H -0.048886 0.378910 -0.048436 0.004989 -0.000072 0.005781 9 H 0.378927 -0.048850 0.005784 -0.000071 0.004988 -0.048425 10 H 0.002389 -0.006440 -0.033660 0.372328 -0.035512 0.002225 11 H 0.000785 0.004198 -0.038645 0.366981 -0.030944 0.002126 12 H -0.006426 0.002385 0.002219 -0.035445 0.372262 -0.033560 13 H 0.004202 0.000785 0.002130 -0.030968 0.366940 -0.038708 14 H -0.035712 0.006851 0.000254 0.005547 -0.049674 0.372712 15 C -0.021981 -0.035753 -0.014030 -0.012377 -0.024737 0.160639 16 C -0.035939 -0.021703 0.160229 -0.024455 -0.012440 -0.014152 17 C -0.000269 -0.000287 0.000285 -0.000022 -0.000023 0.000280 18 H 0.000173 0.001373 0.002183 0.000161 -0.003428 -0.033548 19 H 0.001380 0.000142 -0.033372 -0.003409 0.000170 0.002187 20 H 0.000449 0.000446 -0.000129 0.000005 0.000005 -0.000129 21 H -0.000770 -0.000752 0.001380 -0.000039 -0.000039 0.001390 22 O 0.003021 0.002953 -0.000124 0.000271 0.000804 -0.032917 23 O 0.002998 0.003004 -0.032764 0.000792 0.000273 -0.000137 7 8 9 10 11 12 1 C 0.006851 -0.048886 0.378927 0.002389 0.000785 -0.006426 2 C -0.035719 0.378910 -0.048850 -0.006440 0.004198 0.002385 3 C 0.372733 -0.048436 0.005784 -0.033660 -0.038645 0.002219 4 C -0.049709 0.004989 -0.000071 0.372328 0.366981 -0.035445 5 C 0.005549 -0.000072 0.004988 -0.035512 -0.030944 0.372262 6 C 0.000250 0.005781 -0.048425 0.002225 0.002126 -0.033560 7 H 0.638539 -0.007881 -0.000147 -0.001188 -0.001884 -0.000126 8 H -0.007881 0.644252 -0.007766 -0.000014 -0.000184 0.000005 9 H -0.000147 -0.007766 0.644196 0.000005 0.000016 -0.000015 10 H -0.001188 -0.000014 0.000005 0.644052 -0.043001 -0.012779 11 H -0.001884 -0.000184 0.000016 -0.043001 0.662827 0.005072 12 H -0.000126 0.000005 -0.000015 -0.012779 0.005072 0.643955 13 H -0.000183 0.000016 -0.000184 0.005080 -0.013838 -0.042970 14 H -0.000004 -0.000147 -0.007881 -0.000125 -0.000183 -0.001209 15 C 0.001721 0.000556 0.000465 0.000512 0.000664 0.002824 16 C -0.014223 0.000475 0.000553 0.002809 -0.006925 0.000512 17 C -0.000110 -0.000265 -0.000266 0.000001 -0.000011 0.000001 18 H -0.000062 0.000013 -0.000177 0.000024 -0.000560 -0.000322 19 H -0.001169 -0.000177 0.000013 -0.000322 0.008090 0.000024 20 H 0.000001 -0.000004 -0.000003 0.000000 0.000000 0.000000 21 H -0.000002 0.001077 0.001076 0.000002 -0.000003 0.000002 22 O -0.000021 -0.000045 0.000177 -0.000001 -0.000006 -0.000044 23 O 0.001613 0.000166 -0.000045 -0.000044 0.000192 -0.000001 13 14 15 16 17 18 1 C 0.004202 -0.035712 -0.021981 -0.035939 -0.000269 0.000173 2 C 0.000785 0.006851 -0.035753 -0.021703 -0.000287 0.001373 3 C 0.002130 0.000254 -0.014030 0.160229 0.000285 0.002183 4 C -0.030968 0.005547 -0.012377 -0.024455 -0.000022 0.000161 5 C 0.366940 -0.049674 -0.024737 -0.012440 -0.000023 -0.003428 6 C -0.038708 0.372712 0.160639 -0.014152 0.000280 -0.033548 7 H -0.000183 -0.000004 0.001721 -0.014223 -0.000110 -0.000062 8 H 0.000016 -0.000147 0.000556 0.000475 -0.000265 0.000013 9 H -0.000184 -0.007881 0.000465 0.000553 -0.000266 -0.000177 10 H 0.005080 -0.000125 0.000512 0.002809 0.000001 0.000024 11 H -0.013838 -0.000183 0.000664 -0.006925 -0.000011 -0.000560 12 H -0.042970 -0.001209 0.002824 0.000512 0.000001 -0.000322 13 H 0.662904 -0.001861 -0.006941 0.000668 -0.000011 0.008130 14 H -0.001861 0.638541 -0.014317 0.001740 -0.000112 -0.001196 15 C -0.006941 -0.014317 4.872070 0.469907 -0.051633 0.380595 16 C 0.000668 0.001740 0.469907 4.871577 -0.051612 -0.040062 17 C -0.000011 -0.000112 -0.051633 -0.051612 4.552280 0.005371 18 H 0.008130 -0.001196 0.380595 -0.040062 0.005371 0.592208 19 H -0.000563 -0.000063 -0.040095 0.380628 0.005377 -0.001579 20 H 0.000000 0.000001 0.003997 0.003983 0.366007 0.000057 21 H -0.000003 -0.000002 0.003617 0.003635 0.372110 -0.000342 22 O 0.000193 0.001618 0.222102 -0.036885 0.249550 -0.033623 23 O -0.000006 -0.000021 -0.036901 0.222236 0.249428 0.002067 19 20 21 22 23 1 C 0.001380 0.000449 -0.000770 0.003021 0.002998 2 C 0.000142 0.000446 -0.000752 0.002953 0.003004 3 C -0.033372 -0.000129 0.001380 -0.000124 -0.032764 4 C -0.003409 0.000005 -0.000039 0.000271 0.000792 5 C 0.000170 0.000005 -0.000039 0.000804 0.000273 6 C 0.002187 -0.000129 0.001390 -0.032917 -0.000137 7 H -0.001169 0.000001 -0.000002 -0.000021 0.001613 8 H -0.000177 -0.000004 0.001077 -0.000045 0.000166 9 H 0.000013 -0.000003 0.001076 0.000177 -0.000045 10 H -0.000322 0.000000 0.000002 -0.000001 -0.000044 11 H 0.008090 0.000000 -0.000003 -0.000006 0.000192 12 H 0.000024 0.000000 0.000002 -0.000044 -0.000001 13 H -0.000563 0.000000 -0.000003 0.000193 -0.000006 14 H -0.000063 0.000001 -0.000002 0.001618 -0.000021 15 C -0.040095 0.003997 0.003617 0.222102 -0.036901 16 C 0.380628 0.003983 0.003635 -0.036885 0.222236 17 C 0.005377 0.366007 0.372110 0.249550 0.249428 18 H -0.001579 0.000057 -0.000342 -0.033623 0.002067 19 H 0.592045 0.000056 -0.000341 0.002067 -0.033626 20 H 0.000056 0.652173 -0.061517 -0.037292 -0.037270 21 H -0.000341 -0.061517 0.656552 -0.044545 -0.044546 22 O 0.002067 -0.037292 -0.044545 8.254333 -0.040774 23 O -0.033626 -0.037270 -0.044546 -0.040774 8.253998 Mulliken charges: 1 1 C -0.059708 2 C -0.059566 3 C -0.127683 4 C -0.178137 5 C -0.177994 6 C -0.127636 7 H 0.085172 8 H 0.077636 9 H 0.077631 10 H 0.103657 11 H 0.085234 12 H 0.103636 13 H 0.085188 14 H 0.085240 15 C 0.139094 16 C 0.139444 17 C 0.303931 18 H 0.122543 19 H 0.122538 20 H 0.109164 21 H 0.112060 22 O -0.510811 23 O -0.510632 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017922 2 C 0.018070 3 C -0.042511 4 C 0.010754 5 C 0.010829 6 C -0.042396 15 C 0.261637 16 C 0.261982 17 C 0.525156 22 O -0.510811 23 O -0.510632 APT charges: 1 1 C -0.465655 2 C -0.465333 3 C -0.464258 4 C -0.885353 5 C -0.884829 6 C -0.464669 7 H 0.438713 8 H 0.459054 9 H 0.459025 10 H 0.536425 11 H 0.373713 12 H 0.536408 13 H 0.373369 14 H 0.438754 15 C -0.315590 16 C -0.315389 17 C -0.458102 18 H 0.451534 19 H 0.451323 20 H 0.612462 21 H 0.270752 22 O -0.341389 23 O -0.340966 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006630 2 C -0.006279 3 C -0.025544 4 C 0.024785 5 C 0.024948 6 C -0.025915 15 C 0.135944 16 C 0.135935 17 C 0.425112 22 O -0.341389 23 O -0.340966 Electronic spatial extent (au): = 1410.9234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4518 Y= 0.0004 Z= -0.6679 Tot= 0.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5613 YY= -66.3126 ZZ= -62.8157 XY= 0.0073 XZ= -3.8594 YZ= -0.0063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0019 YY= -1.7494 ZZ= 1.7475 XY= 0.0073 XZ= -3.8594 YZ= -0.0063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3145 YYY= 0.0124 ZZZ= -3.1529 XYY= 4.4027 XXY= -0.0212 XXZ= 2.2262 XZZ= -9.7477 YZZ= -0.0124 YYZ= -2.9920 XYZ= 0.0227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5690 YYYY= -455.7596 ZZZZ= -374.9865 XXXY= 0.0912 XXXZ= -9.6015 YYYX= -0.0144 YYYZ= -0.0037 ZZZX= -10.5132 ZZZY= 0.0245 XXYY= -266.5301 XXZZ= -239.5387 YYZZ= -133.5118 XXYZ= -0.0063 YYXZ= -2.6810 ZZXY= -0.0064 N-N= 6.586002436652D+02 E-N=-2.482312580845D+03 KE= 4.958066802404D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164388 29.027166 2 O -19.164294 29.027171 3 O -10.287089 15.890435 4 O -10.243160 15.883101 5 O -10.242624 15.894416 6 O -10.187558 15.883711 7 O -10.187508 15.887292 8 O -10.187292 15.886729 9 O -10.187151 15.892925 10 O -10.169366 15.877431 11 O -10.168856 15.886851 12 O -1.082624 2.283526 13 O -0.993677 2.767587 14 O -0.837536 1.391241 15 O -0.757806 1.706596 16 O -0.738290 1.484488 17 O -0.734095 1.514139 18 O -0.638446 1.882474 19 O -0.607965 1.658175 20 O -0.604911 1.481539 21 O -0.588769 1.406883 22 O -0.527489 1.218934 23 O -0.500439 1.094904 24 O -0.491326 1.126909 25 O -0.472880 1.381399 26 O -0.455335 1.075536 27 O -0.442390 1.574343 28 O -0.424944 1.491252 29 O -0.410797 1.470321 30 O -0.398484 1.222512 31 O -0.392352 1.411878 32 O -0.383618 1.609855 33 O -0.360172 1.502062 34 O -0.355740 1.402094 35 O -0.342247 2.173110 36 O -0.331794 1.817876 37 O -0.322945 1.587498 38 O -0.319051 1.388812 39 O -0.273663 1.540570 40 O -0.199198 1.475811 41 O -0.187313 1.723792 42 V 0.005094 1.530282 43 V 0.018045 1.556152 44 V 0.077935 0.905184 45 V 0.100568 1.306229 46 V 0.106183 1.772574 47 V 0.113156 0.960554 48 V 0.129144 1.426052 49 V 0.136451 1.018971 50 V 0.140208 1.628574 51 V 0.145201 1.327180 52 V 0.165554 1.514200 53 V 0.170814 1.266014 54 V 0.176694 2.078881 55 V 0.185659 1.317752 56 V 0.193727 1.258121 57 V 0.201069 1.190200 58 V 0.204657 1.849138 59 V 0.242404 1.301057 60 V 0.242870 1.337495 61 V 0.244969 1.466662 62 V 0.307464 1.656616 63 V 0.311393 1.472419 64 V 0.325566 1.966127 65 V 0.359449 2.342651 66 V 0.431992 1.978459 67 V 0.464795 1.743844 68 V 0.474532 1.906471 69 V 0.493240 1.725769 70 V 0.503022 2.069836 71 V 0.522132 2.198897 72 V 0.534553 2.519724 73 V 0.534741 1.827131 74 V 0.563321 1.875110 75 V 0.566461 2.033217 76 V 0.572318 1.999100 77 V 0.580646 2.321495 78 V 0.602207 2.010309 79 V 0.631331 2.007262 80 V 0.648154 2.587732 81 V 0.656691 2.533069 82 V 0.685389 2.481069 83 V 0.694559 2.246522 84 V 0.719866 2.403224 85 V 0.737294 2.507847 86 V 0.763924 2.402840 87 V 0.766051 2.524377 88 V 0.789257 2.660613 89 V 0.802485 2.455242 90 V 0.821107 2.414989 91 V 0.826720 2.499562 92 V 0.832338 2.668308 93 V 0.833182 2.434243 94 V 0.842963 2.590247 95 V 0.848901 2.382500 96 V 0.868446 2.316053 97 V 0.869876 2.561666 98 V 0.875863 2.689748 99 V 0.878570 2.368987 100 V 0.892537 2.685957 101 V 0.922153 2.435290 102 V 0.928336 2.435393 103 V 0.929638 2.622288 104 V 0.952380 2.549496 105 V 0.969116 2.446065 106 V 1.023122 2.652598 107 V 1.047723 2.384168 108 V 1.069589 2.852341 109 V 1.104252 2.749159 110 V 1.127231 2.476600 111 V 1.136309 2.587049 112 V 1.171557 2.519805 113 V 1.208966 2.390298 114 V 1.213899 2.826371 115 V 1.233894 2.401769 116 V 1.277289 2.459791 117 V 1.302619 2.557872 118 V 1.350630 3.031727 119 V 1.371907 2.452309 120 V 1.378000 2.665082 121 V 1.409389 2.545423 122 V 1.417525 2.593615 123 V 1.447873 2.604510 124 V 1.479041 2.632511 125 V 1.556557 2.912322 126 V 1.601594 2.724100 127 V 1.602194 2.756179 128 V 1.610921 2.773801 129 V 1.652208 2.783749 130 V 1.679182 2.705580 131 V 1.692459 2.894740 132 V 1.704802 2.741349 133 V 1.714250 2.904570 134 V 1.764809 2.989488 135 V 1.813581 3.108220 136 V 1.840677 3.090832 137 V 1.844035 3.094533 138 V 1.874347 3.115486 139 V 1.896473 3.152635 140 V 1.911143 3.696803 141 V 1.913824 3.141165 142 V 1.916843 3.288955 143 V 1.932902 3.190299 144 V 1.937610 3.085529 145 V 1.954558 3.347512 146 V 1.974931 3.263351 147 V 1.984728 3.180987 148 V 2.015245 3.245772 149 V 2.020164 3.229657 150 V 2.022306 3.206184 151 V 2.046664 3.427306 152 V 2.063930 3.339540 153 V 2.083262 3.302342 154 V 2.098242 3.347125 155 V 2.158065 3.322218 156 V 2.185764 3.553834 157 V 2.191800 3.406719 158 V 2.247273 3.399325 159 V 2.251603 3.607389 160 V 2.263980 3.230013 161 V 2.289869 3.549831 162 V 2.308337 3.484463 163 V 2.324047 3.705511 164 V 2.334797 3.472595 165 V 2.360197 3.516101 166 V 2.389820 3.472342 167 V 2.398479 3.592835 168 V 2.416567 3.557095 169 V 2.419642 3.510359 170 V 2.455348 3.575393 171 V 2.457995 3.577043 172 V 2.463965 3.622743 173 V 2.479997 3.545903 174 V 2.487352 3.749376 175 V 2.512600 3.676211 176 V 2.530702 3.767511 177 V 2.556065 3.677515 178 V 2.568929 3.808112 179 V 2.571870 3.870322 180 V 2.587281 3.620491 181 V 2.591767 3.774604 182 V 2.613598 3.776781 183 V 2.622724 3.947433 184 V 2.640526 3.995224 185 V 2.696770 3.815952 186 V 2.732091 4.004317 187 V 2.735474 4.027249 188 V 2.757768 3.792628 189 V 2.762088 4.057632 190 V 2.773699 3.908359 191 V 2.778578 4.222929 192 V 2.799517 4.026762 193 V 2.847200 4.564165 194 V 2.861852 4.141695 195 V 2.892857 4.119715 196 V 2.921390 4.195191 197 V 2.963966 4.305118 198 V 2.976893 4.355769 199 V 3.062621 4.559239 200 V 3.099772 4.600245 201 V 3.112755 4.965105 202 V 3.216570 4.952906 203 V 3.257308 4.803530 204 V 3.257683 5.031557 205 V 3.281468 4.993383 206 V 3.292336 5.060506 207 V 3.324598 5.024286 208 V 3.344067 5.124742 209 V 3.386469 4.997254 210 V 3.395501 5.016880 211 V 3.473225 5.258957 212 V 3.527723 5.124826 213 V 3.688530 5.937691 214 V 3.767621 5.718572 215 V 4.069376 10.846799 216 V 4.227203 10.056174 217 V 4.260019 10.510203 218 V 4.381283 9.991119 219 V 4.427833 10.274557 220 V 4.534107 10.325205 221 V 4.547562 10.021690 222 V 4.604083 10.379860 223 V 4.708063 10.431052 224 V 4.822733 10.452411 225 V 5.078885 11.710966 Total kinetic energy from orbitals= 4.958066802404D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 160.687 -0.055 175.874 16.423 0.046 167.673 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 -0.004734208 0.015084843 0.013818002 2 6 -0.004658116 -0.015088581 0.013828621 3 6 0.010724400 -0.001188653 -0.018139330 4 6 -0.014235661 0.008959727 -0.000356888 5 6 -0.014211643 -0.008998143 -0.000332869 6 6 0.010688082 0.001129398 -0.018122338 7 1 -0.001740389 -0.000256216 0.003670745 8 1 0.001182273 0.000126830 -0.000531687 9 1 0.001194292 -0.000126148 -0.000524701 10 1 0.006175912 -0.002654274 -0.003896567 11 1 0.000657981 0.000047196 0.005435779 12 1 0.006171295 0.002667345 -0.003896398 13 1 0.000649251 -0.000047768 0.005440334 14 1 -0.001740594 0.000311586 0.003652120 15 6 0.004633292 -0.014811630 0.019950627 16 6 0.004627609 0.014850503 0.019917624 17 6 -0.022398896 -0.000049398 -0.020991670 18 1 0.000048327 0.004257527 -0.011453776 19 1 0.000050544 -0.004246396 -0.011486261 20 1 0.000803022 0.000013975 0.007566315 21 1 0.008355352 0.000002866 -0.002545842 22 8 0.003874762 0.018085622 -0.000525360 23 8 0.003883112 -0.018070214 -0.000476483 ------------------------------------------------------------------- Cartesian Forces: Max 0.022398896 RMS 0.009240581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015168443 RMS 0.003561357 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 --- -0.04149 0.00021 0.00189 0.00240 0.00408 Eigenvalues --- 0.01336 0.01401 0.01493 0.01571 0.02273 Eigenvalues --- 0.02363 0.02510 0.02869 0.03304 0.03471 Eigenvalues --- 0.03553 0.03984 0.04272 0.04617 0.05129 Eigenvalues --- 0.05139 0.05478 0.07110 0.07204 0.07367 Eigenvalues --- 0.07573 0.07774 0.08408 0.09212 0.09437 Eigenvalues --- 0.09546 0.10027 0.10479 0.10882 0.11689 Eigenvalues --- 0.11740 0.12638 0.14490 0.18558 0.19077 Eigenvalues --- 0.23533 0.25293 0.25727 0.26073 0.28469 Eigenvalues --- 0.29690 0.29921 0.30246 0.31295 0.31680 Eigenvalues --- 0.32045 0.32541 0.33698 0.35074 0.35092 Eigenvalues --- 0.35790 0.35866 0.37343 0.38574 0.38939 Eigenvalues --- 0.41353 0.41585 0.43709 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 0.55324 0.55216 -0.18537 0.18531 0.14142 D76 R17 D5 D11 D8 1 -0.14113 -0.13195 0.12206 -0.12195 0.12060 RFO step: Lambda0=3.986387661D-03 Lambda=-1.19933388D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.03931572 RMS(Int)= 0.00050148 Iteration 2 RMS(Cart)= 0.00049698 RMS(Int)= 0.00016590 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66061 -0.01168 0.00000 0.00198 0.00169 2.66230 R2 2.62376 0.01168 0.00000 -0.00433 -0.00447 2.61929 R3 2.05225 0.00018 0.00000 0.00089 0.00089 2.05314 R4 2.62343 0.01168 0.00000 -0.00421 -0.00435 2.61908 R5 2.05230 0.00017 0.00000 0.00086 0.00086 2.05316 R6 2.85358 0.00340 0.00000 0.00535 0.00530 2.85888 R7 2.05827 -0.00085 0.00000 -0.00164 -0.00164 2.05663 R8 4.05117 0.00101 0.00000 0.18159 0.18171 4.23288 R9 2.91501 0.00312 0.00000 0.01820 0.01807 2.93308 R10 2.10004 -0.00766 0.00000 -0.01893 -0.01893 2.08111 R11 2.08947 -0.00503 0.00000 -0.01146 -0.01146 2.07800 R12 2.85381 0.00339 0.00000 0.00524 0.00519 2.85900 R13 2.09998 -0.00766 0.00000 -0.01891 -0.01891 2.08108 R14 2.08949 -0.00503 0.00000 -0.01147 -0.01147 2.07802 R15 2.05842 -0.00089 0.00000 -0.00173 -0.00173 2.05669 R16 4.04475 0.00103 0.00000 0.18295 0.18308 4.22783 R17 2.64440 0.00231 0.00000 -0.02252 -0.02236 2.62204 R18 2.02825 0.00494 0.00000 0.00828 0.00828 2.03653 R19 2.66750 -0.00870 0.00000 -0.03103 -0.03112 2.63639 R20 2.02801 0.00498 0.00000 0.00840 0.00840 2.03641 R21 2.66699 -0.00871 0.00000 -0.03086 -0.03094 2.63605 R22 2.07333 -0.00153 0.00000 0.00263 0.00263 2.07597 R23 2.07464 -0.00378 0.00000 -0.00156 -0.00156 2.07308 R24 2.74579 -0.01517 0.00000 -0.04340 -0.04320 2.70260 R25 2.74601 -0.01517 0.00000 -0.04347 -0.04327 2.70275 A1 2.06020 -0.00028 0.00000 0.00495 0.00479 2.06500 A2 2.09698 0.00015 0.00000 -0.00187 -0.00198 2.09500 A3 2.10988 -0.00012 0.00000 -0.00766 -0.00774 2.10214 A4 2.06032 -0.00026 0.00000 0.00496 0.00481 2.06514 A5 2.09688 0.00015 0.00000 -0.00182 -0.00193 2.09496 A6 2.10993 -0.00014 0.00000 -0.00771 -0.00779 2.10214 A7 2.09469 0.00000 0.00000 0.00521 0.00537 2.10006 A8 2.09677 -0.00072 0.00000 -0.00776 -0.00790 2.08887 A9 1.70151 0.00247 0.00000 0.00348 0.00348 1.70498 A10 2.01612 -0.00076 0.00000 0.00437 0.00436 2.02049 A11 1.66182 0.00108 0.00000 -0.01176 -0.01192 1.64990 A12 1.71227 0.00002 0.00000 0.00381 0.00399 1.71626 A13 1.96895 -0.00146 0.00000 -0.00028 -0.00047 1.96848 A14 1.87876 0.00162 0.00000 0.00267 0.00272 1.88148 A15 1.93889 -0.00144 0.00000 -0.00821 -0.00814 1.93076 A16 1.90606 0.00024 0.00000 -0.00322 -0.00308 1.90298 A17 1.92711 0.00169 0.00000 0.00951 0.00950 1.93660 A18 1.83853 -0.00055 0.00000 -0.00067 -0.00070 1.83783 A19 1.96885 -0.00146 0.00000 -0.00025 -0.00045 1.96840 A20 1.90616 0.00025 0.00000 -0.00323 -0.00309 1.90307 A21 1.92700 0.00169 0.00000 0.00954 0.00953 1.93652 A22 1.87882 0.00161 0.00000 0.00265 0.00270 1.88153 A23 1.93884 -0.00144 0.00000 -0.00819 -0.00812 1.93072 A24 1.83866 -0.00055 0.00000 -0.00072 -0.00075 1.83791 A25 2.09444 0.00001 0.00000 0.00533 0.00549 2.09993 A26 2.09633 -0.00073 0.00000 -0.00763 -0.00777 2.08855 A27 1.70294 0.00246 0.00000 0.00317 0.00317 1.70611 A28 2.01589 -0.00077 0.00000 0.00441 0.00440 2.02029 A29 1.66254 0.00107 0.00000 -0.01196 -0.01212 1.65042 A30 1.71237 0.00003 0.00000 0.00365 0.00384 1.71621 A31 1.88298 -0.00062 0.00000 -0.00891 -0.00869 1.87428 A32 1.53357 0.00216 0.00000 0.00128 0.00038 1.53395 A33 1.77905 0.00560 0.00000 0.01738 0.01728 1.79634 A34 2.29919 -0.00326 0.00000 -0.04024 -0.04033 2.25887 A35 1.90605 -0.00309 0.00000 -0.00151 -0.00159 1.90447 A36 1.94722 0.00317 0.00000 0.04050 0.04063 1.98785 A37 1.88211 -0.00065 0.00000 -0.00884 -0.00862 1.87349 A38 1.53190 0.00217 0.00000 0.00172 0.00083 1.53273 A39 1.77869 0.00559 0.00000 0.01748 0.01738 1.79607 A40 2.30006 -0.00325 0.00000 -0.04044 -0.04052 2.25954 A41 1.90638 -0.00307 0.00000 -0.00156 -0.00163 1.90474 A42 1.94769 0.00317 0.00000 0.04039 0.04051 1.98820 A43 2.03079 -0.00760 0.00000 -0.07488 -0.07480 1.95599 A44 1.88610 0.00087 0.00000 0.01930 0.01890 1.90500 A45 1.88609 0.00086 0.00000 0.01929 0.01889 1.90498 A46 1.89751 0.00174 0.00000 0.01568 0.01538 1.91289 A47 1.89730 0.00174 0.00000 0.01571 0.01541 1.91271 A48 1.85878 0.00327 0.00000 0.01156 0.01147 1.87024 A49 1.86978 0.00140 0.00000 -0.00243 -0.00243 1.86735 A50 1.86979 0.00139 0.00000 -0.00247 -0.00247 1.86732 D1 0.00085 0.00000 0.00000 -0.00011 -0.00011 0.00074 D2 -2.95093 0.00148 0.00000 0.02742 0.02755 -2.92338 D3 2.95222 -0.00149 0.00000 -0.02771 -0.02784 2.92437 D4 0.00044 -0.00001 0.00000 -0.00018 -0.00018 0.00026 D5 -0.61878 -0.00352 0.00000 0.01731 0.01727 -0.60150 D6 2.95138 0.00064 0.00000 0.01063 0.01057 2.96195 D7 1.13654 -0.00075 0.00000 0.00643 0.00623 1.14276 D8 2.71451 -0.00204 0.00000 0.04444 0.04446 2.75897 D9 0.00148 0.00211 0.00000 0.03776 0.03776 0.03923 D10 -1.81336 0.00073 0.00000 0.03356 0.03341 -1.77995 D11 0.61762 0.00351 0.00000 -0.01714 -0.01711 0.60051 D12 -2.94998 -0.00065 0.00000 -0.01120 -0.01115 -2.96112 D13 -1.13603 0.00072 0.00000 -0.00665 -0.00645 -1.14248 D14 -2.71528 0.00205 0.00000 -0.04420 -0.04421 -2.75949 D15 0.00032 -0.00212 0.00000 -0.03826 -0.03825 -0.03794 D16 1.81426 -0.00074 0.00000 -0.03371 -0.03356 1.78070 D17 -0.58819 -0.00298 0.00000 0.01794 0.01786 -0.57033 D18 1.51587 -0.00249 0.00000 0.01556 0.01556 1.53143 D19 -2.76283 -0.00298 0.00000 0.01194 0.01198 -2.75086 D20 2.96056 0.00100 0.00000 0.01514 0.01502 2.97558 D21 -1.21857 0.00149 0.00000 0.01276 0.01273 -1.20584 D22 0.78592 0.00100 0.00000 0.00914 0.00914 0.79506 D23 1.18793 0.00058 0.00000 0.01597 0.01577 1.20371 D24 -2.99119 0.00107 0.00000 0.01359 0.01348 -2.97771 D25 -0.98671 0.00058 0.00000 0.00997 0.00989 -0.97682 D26 0.99946 -0.00063 0.00000 -0.00391 -0.00380 0.99566 D27 -2.95424 -0.00342 0.00000 -0.04912 -0.04907 -3.00331 D28 -1.00636 0.00051 0.00000 -0.00671 -0.00647 -1.01283 D29 -1.11662 -0.00131 0.00000 -0.00745 -0.00746 -1.12408 D30 1.21287 -0.00410 0.00000 -0.05265 -0.05273 1.16014 D31 -3.12244 -0.00017 0.00000 -0.01024 -0.01013 -3.13256 D32 3.12911 -0.00076 0.00000 -0.01018 -0.01016 3.11895 D33 -0.82459 -0.00355 0.00000 -0.05538 -0.05543 -0.88002 D34 1.12328 0.00039 0.00000 -0.01297 -0.01283 1.11046 D35 0.00012 0.00000 0.00000 0.00007 0.00006 0.00019 D36 2.08858 0.00126 0.00000 0.00104 0.00108 2.08966 D37 -2.18072 0.00169 0.00000 0.00368 0.00374 -2.17698 D38 -2.08825 -0.00126 0.00000 -0.00093 -0.00096 -2.08921 D39 0.00021 0.00000 0.00000 0.00005 0.00005 0.00026 D40 2.01409 0.00043 0.00000 0.00268 0.00271 2.01681 D41 2.18119 -0.00169 0.00000 -0.00360 -0.00367 2.17752 D42 -2.01353 -0.00043 0.00000 -0.00263 -0.00266 -2.01619 D43 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 D44 0.58832 0.00298 0.00000 -0.01804 -0.01796 0.57035 D45 -2.96292 -0.00099 0.00000 -0.01453 -0.01441 -2.97734 D46 -1.18987 -0.00056 0.00000 -0.01562 -0.01543 -1.20530 D47 -1.51585 0.00249 0.00000 -0.01565 -0.01566 -1.53151 D48 1.21609 -0.00149 0.00000 -0.01214 -0.01211 1.20398 D49 2.98914 -0.00106 0.00000 -0.01323 -0.01312 2.97602 D50 2.76270 0.00298 0.00000 -0.01197 -0.01201 2.75069 D51 -0.78855 -0.00099 0.00000 -0.00846 -0.00846 -0.79701 D52 0.98450 -0.00056 0.00000 -0.00956 -0.00947 0.97503 D53 -0.99921 0.00062 0.00000 0.00375 0.00365 -0.99557 D54 2.95451 0.00342 0.00000 0.04901 0.04896 3.00347 D55 1.00675 -0.00053 0.00000 0.00654 0.00630 1.01305 D56 1.11702 0.00131 0.00000 0.00729 0.00731 1.12433 D57 -1.21243 0.00411 0.00000 0.05255 0.05262 -1.15981 D58 3.12298 0.00017 0.00000 0.01008 0.00997 3.13295 D59 -3.12878 0.00075 0.00000 0.00999 0.00998 -3.11880 D60 0.82495 0.00355 0.00000 0.05524 0.05529 0.88024 D61 -1.12282 -0.00040 0.00000 0.01278 0.01263 -1.11018 D62 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D63 -1.80584 -0.00073 0.00000 0.02842 0.02807 -1.77777 D64 1.91954 0.00472 0.00000 0.01528 0.01521 1.93476 D65 1.80838 0.00073 0.00000 -0.02900 -0.02864 1.77973 D66 0.00268 0.00000 0.00000 -0.00066 -0.00065 0.00202 D67 -2.55513 0.00545 0.00000 -0.01380 -0.01351 -2.56863 D68 -1.92052 -0.00473 0.00000 -0.01500 -0.01493 -1.93546 D69 2.55696 -0.00546 0.00000 0.01334 0.01306 2.57002 D70 -0.00084 -0.00001 0.00000 0.00020 0.00020 -0.00064 D71 -1.89209 -0.00057 0.00000 -0.01050 -0.01058 -1.90267 D72 0.09683 0.00020 0.00000 -0.01286 -0.01277 0.08406 D73 2.77765 -0.00593 0.00000 -0.02819 -0.02829 2.74936 D74 1.89241 0.00056 0.00000 0.01028 0.01036 1.90277 D75 -0.09549 -0.00019 0.00000 0.01254 0.01245 -0.08305 D76 -2.77922 0.00593 0.00000 0.02843 0.02855 -2.75068 D77 -2.17520 -0.00390 0.00000 -0.01865 -0.01893 -2.19414 D78 1.88920 0.00384 0.00000 0.05141 0.05163 1.94083 D79 -0.15236 -0.00081 0.00000 0.01897 0.01897 -0.13339 D80 2.17471 0.00390 0.00000 0.01878 0.01906 2.19377 D81 -1.88984 -0.00385 0.00000 -0.05127 -0.05149 -1.94133 D82 0.15187 0.00081 0.00000 -0.01886 -0.01886 0.13301 Item Value Threshold Converged? Maximum Force 0.015168 0.000450 NO RMS Force 0.003561 0.000300 NO Maximum Displacement 0.191130 0.001800 NO RMS Displacement 0.039265 0.001200 NO Predicted change in Energy=-4.159350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656187 -0.702543 1.486028 2 6 0 -0.657335 0.706282 1.484364 3 6 0 -1.033392 1.362171 0.322785 4 6 0 -2.099282 0.774233 -0.575509 5 6 0 -2.097513 -0.777886 -0.574089 6 6 0 -1.030377 -1.361669 0.325544 7 1 0 -0.882988 2.436693 0.237775 8 1 0 -0.181975 1.251399 2.295125 9 1 0 -0.180171 -1.245004 2.298165 10 1 0 -3.076958 1.132580 -0.216970 11 1 0 -2.003626 1.166750 -1.598236 12 1 0 -3.074415 -1.137892 -0.215162 13 1 0 -2.000592 -1.171973 -1.596102 14 1 0 -0.878778 -2.436295 0.243654 15 6 0 0.672816 -0.694896 -0.962839 16 6 0 0.672572 0.692628 -0.965134 17 6 0 2.442480 0.001401 0.278639 18 1 0 0.319727 -1.380586 -1.715540 19 1 0 0.317935 1.376216 -1.718927 20 1 0 3.494754 0.001461 -0.036857 21 1 0 2.339616 0.002994 1.370830 22 8 0 1.790405 -1.150460 -0.262977 23 8 0 1.789305 1.151204 -0.266228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408826 0.000000 3 C 2.399680 1.385957 0.000000 4 C 2.917761 2.515334 1.512853 0.000000 5 C 2.515388 2.917892 2.552759 1.552121 0.000000 6 C 1.386069 2.399676 2.723844 2.552750 1.512918 7 H 3.385908 2.144580 1.088322 2.214627 3.530964 8 H 2.167349 1.086486 2.151117 3.484866 4.002458 9 H 1.086472 2.167366 3.380456 4.002288 3.484859 10 H 3.482530 2.988452 2.126079 1.101278 2.176402 11 H 3.850004 3.395137 2.160987 1.099633 2.199841 12 H 2.988546 3.483051 3.271923 2.176455 1.101259 13 H 3.395189 3.849863 3.322572 2.199788 1.099640 14 H 2.144513 3.385881 3.802435 3.531027 2.214574 15 C 2.786262 3.117917 2.965721 3.161154 2.798703 16 C 3.117739 2.787271 2.239942 2.800294 3.160490 17 C 3.399274 3.399924 3.733005 4.685557 4.684652 18 H 3.414994 3.943229 3.675380 3.434316 2.740294 19 H 3.942320 3.414825 2.448442 2.740936 3.432957 20 H 4.477177 4.477805 4.741833 5.672792 5.671812 21 H 3.079917 3.080458 3.784566 4.907837 4.907198 22 O 3.040635 3.534420 3.824953 4.351067 3.918100 23 O 3.533724 3.041147 2.891204 3.919040 4.350117 6 7 8 9 10 6 C 0.000000 7 H 3.802233 0.000000 8 H 3.380408 2.475688 0.000000 9 H 2.151208 4.277155 2.496406 0.000000 10 H 3.271711 2.592491 3.834797 4.513335 0.000000 11 H 3.322807 2.497903 4.299283 4.931885 1.749602 12 H 2.126154 4.217246 4.514030 3.834702 2.270474 13 H 2.161024 4.199358 4.931707 4.299369 2.893360 14 H 1.088352 4.872993 4.277050 2.475529 4.216757 15 C 2.237271 3.697141 3.890123 3.415312 4.237546 16 C 2.964122 2.628407 3.416397 3.889822 3.848673 17 C 3.731071 4.122020 3.537863 3.536992 5.655917 18 H 2.447276 4.453490 4.823326 4.046988 4.483212 19 H 3.673394 2.528934 4.046986 4.822441 3.720287 20 H 4.739860 5.017012 4.529771 4.528917 6.670778 21 H 3.783091 4.194267 2.961631 2.960875 5.756418 22 O 2.889252 4.501716 4.025307 3.232887 5.376394 23 O 3.823000 3.007931 3.233653 4.024520 4.866548 11 12 13 14 15 11 H 0.000000 12 H 2.893244 0.000000 13 H 2.338726 1.749643 0.000000 14 H 4.199973 2.591753 2.498335 0.000000 15 C 3.321566 3.846688 2.788500 2.625935 0.000000 16 C 2.790635 4.237119 3.319738 3.695675 1.387526 17 C 4.964731 5.654906 4.963098 4.119993 2.271080 18 H 3.449732 3.718903 2.332738 2.527721 1.077683 19 H 2.334113 4.482197 3.447306 4.451863 2.233185 20 H 5.833351 6.669626 5.831554 5.014890 3.050523 21 H 5.388268 5.755756 5.387080 4.192698 2.951488 22 O 4.641880 4.865071 4.018624 3.005758 1.395116 23 O 4.020051 5.375718 4.639939 4.499866 2.267135 16 17 18 19 20 16 C 0.000000 17 C 2.270977 0.000000 18 H 2.232895 3.223773 0.000000 19 H 1.077619 3.223984 2.756805 0.000000 20 H 3.050266 1.098553 3.848223 3.848570 0.000000 21 H 2.951501 1.097025 3.939533 3.939483 1.820970 22 O 2.267057 1.430152 2.079853 3.266810 2.069508 23 O 1.394939 1.430232 3.266515 2.079879 2.069559 21 22 23 21 H 0.000000 22 O 2.073985 0.000000 23 O 2.073930 2.301667 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 0.700006 0.702929 1.465925 2 6 0 0.700923 -0.705896 1.464681 3 6 0 1.043415 -1.362206 0.293001 4 6 0 2.083171 -0.774701 -0.635691 5 6 0 2.081645 0.777419 -0.634718 6 6 0 1.040834 1.361636 0.294973 7 1 0 0.890494 -2.436733 0.212685 8 1 0 0.248948 -1.250690 2.288920 9 1 0 0.247557 1.245714 2.291211 10 1 0 3.070684 -1.133070 -0.305234 11 1 0 1.958161 -1.167528 -1.655127 12 1 0 3.068490 1.137403 -0.304082 13 1 0 1.955494 1.171196 -1.653656 14 1 0 0.887088 2.436257 0.217121 15 6 0 -0.698707 0.694692 -0.943802 16 6 0 -0.698710 -0.692832 -0.945659 17 6 0 -2.432116 -0.000965 0.348158 18 1 0 -0.367269 1.380094 -1.706543 19 1 0 -0.365933 -1.376709 -1.709096 20 1 0 -3.493009 -0.000979 0.062981 21 1 0 -2.297960 -0.002227 1.436949 22 8 0 -1.795698 1.150634 -0.212312 23 8 0 -1.794992 -1.151031 -0.214855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383508 1.0403558 0.9658912 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9551916881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.77D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000163 -0.013848 0.000059 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=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506941373 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002824276 0.004560423 0.004861502 2 6 -0.002803242 -0.004559049 0.004862448 3 6 0.004432816 -0.000590931 -0.006652824 4 6 -0.004649160 0.002820882 0.000138877 5 6 -0.004642138 -0.002827699 0.000144962 6 6 0.004395166 0.000556072 -0.006629200 7 1 -0.000917164 0.000060155 0.001940022 8 1 0.000806433 -0.000014486 -0.000393342 9 1 0.000811288 0.000014670 -0.000392786 10 1 0.001564278 -0.000620665 -0.001114549 11 1 0.000389144 -0.000004738 0.001473054 12 1 0.001563239 0.000627276 -0.001113008 13 1 0.000383060 0.000000690 0.001475875 14 1 -0.000909747 -0.000041914 0.001924737 15 6 0.000619334 -0.006592608 0.006656076 16 6 0.000579650 0.006618676 0.006656823 17 6 -0.005730417 -0.000014776 -0.006408617 18 1 -0.000001744 0.002546120 -0.004449893 19 1 0.000013513 -0.002547707 -0.004462708 20 1 0.000526861 0.000004681 0.002458059 21 1 0.002888425 0.000000504 -0.000576315 22 8 0.001753779 0.004337524 -0.000201746 23 8 0.001750902 -0.004333100 -0.000197446 ------------------------------------------------------------------- Cartesian Forces: Max 0.006656823 RMS 0.003132930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003739448 RMS 0.001147320 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 --- -0.04013 0.00021 0.00188 0.00248 0.00408 Eigenvalues --- 0.01336 0.01398 0.01493 0.01575 0.02270 Eigenvalues --- 0.02363 0.02510 0.02848 0.03231 0.03470 Eigenvalues --- 0.03553 0.03984 0.04265 0.04617 0.05129 Eigenvalues --- 0.05137 0.05431 0.07108 0.07207 0.07367 Eigenvalues --- 0.07569 0.07789 0.08408 0.09180 0.09435 Eigenvalues --- 0.09511 0.10005 0.10478 0.10879 0.11685 Eigenvalues --- 0.11734 0.12635 0.14488 0.18555 0.19055 Eigenvalues --- 0.23531 0.25306 0.25726 0.26066 0.28475 Eigenvalues --- 0.29689 0.29919 0.30248 0.31295 0.31680 Eigenvalues --- 0.32006 0.32541 0.33698 0.35074 0.35092 Eigenvalues --- 0.35789 0.35867 0.37432 0.38574 0.38939 Eigenvalues --- 0.41350 0.41601 0.43691 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.56005 -0.55905 0.17857 -0.17854 -0.14506 D76 R17 D5 D11 D8 1 0.14484 0.12733 -0.11990 0.11980 -0.11641 RFO step: Lambda0=5.291198238D-04 Lambda=-2.32330916D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03424326 RMS(Int)= 0.00046178 Iteration 2 RMS(Cart)= 0.00050755 RMS(Int)= 0.00009397 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66230 -0.00344 0.00000 0.00301 0.00291 2.66520 R2 2.61929 0.00374 0.00000 -0.00433 -0.00438 2.61491 R3 2.05314 0.00005 0.00000 0.00042 0.00042 2.05355 R4 2.61908 0.00374 0.00000 -0.00406 -0.00411 2.61497 R5 2.05316 0.00005 0.00000 0.00039 0.00039 2.05355 R6 2.85888 0.00113 0.00000 0.00288 0.00287 2.86175 R7 2.05663 -0.00022 0.00000 -0.00035 -0.00035 2.05628 R8 4.23288 0.00092 0.00000 0.10428 0.10431 4.33719 R9 2.93308 0.00099 0.00000 0.00979 0.00977 2.94285 R10 2.08111 -0.00195 0.00000 -0.00653 -0.00653 2.07458 R11 2.07800 -0.00134 0.00000 -0.00412 -0.00412 2.07388 R12 2.85900 0.00113 0.00000 0.00273 0.00272 2.86172 R13 2.08108 -0.00196 0.00000 -0.00649 -0.00649 2.07459 R14 2.07802 -0.00134 0.00000 -0.00413 -0.00413 2.07388 R15 2.05669 -0.00023 0.00000 -0.00041 -0.00041 2.05628 R16 4.22783 0.00094 0.00000 0.10907 0.10911 4.33694 R17 2.62204 0.00182 0.00000 -0.00941 -0.00934 2.61271 R18 2.03653 0.00149 0.00000 0.00417 0.00417 2.04069 R19 2.63639 -0.00134 0.00000 -0.01144 -0.01146 2.62492 R20 2.03641 0.00150 0.00000 0.00430 0.00430 2.04071 R21 2.63605 -0.00135 0.00000 -0.01100 -0.01101 2.62504 R22 2.07597 -0.00020 0.00000 0.00265 0.00265 2.07862 R23 2.07308 -0.00084 0.00000 0.00084 0.00084 2.07392 R24 2.70260 -0.00343 0.00000 -0.01127 -0.01123 2.69137 R25 2.70275 -0.00343 0.00000 -0.01149 -0.01145 2.69130 A1 2.06500 -0.00010 0.00000 0.00316 0.00311 2.06810 A2 2.09500 0.00005 0.00000 -0.00309 -0.00326 2.09174 A3 2.10214 -0.00008 0.00000 -0.00571 -0.00586 2.09628 A4 2.06514 -0.00010 0.00000 0.00298 0.00293 2.06807 A5 2.09496 0.00005 0.00000 -0.00301 -0.00319 2.09177 A6 2.10214 -0.00009 0.00000 -0.00568 -0.00584 2.09630 A7 2.10006 -0.00013 0.00000 0.00252 0.00258 2.10265 A8 2.08887 -0.00031 0.00000 -0.01009 -0.01020 2.07867 A9 1.70498 0.00109 0.00000 0.00336 0.00338 1.70837 A10 2.02049 -0.00019 0.00000 0.00414 0.00416 2.02465 A11 1.64990 0.00033 0.00000 -0.00832 -0.00840 1.64150 A12 1.71626 0.00007 0.00000 0.01373 0.01382 1.73008 A13 1.96848 -0.00042 0.00000 0.00020 0.00012 1.96860 A14 1.88148 0.00056 0.00000 0.00267 0.00269 1.88417 A15 1.93076 -0.00055 0.00000 -0.00558 -0.00556 1.92520 A16 1.90298 0.00005 0.00000 0.00068 0.00071 1.90369 A17 1.93660 0.00053 0.00000 0.00192 0.00192 1.93853 A18 1.83783 -0.00013 0.00000 0.00026 0.00025 1.83809 A19 1.96840 -0.00042 0.00000 0.00027 0.00020 1.96860 A20 1.90307 0.00005 0.00000 0.00059 0.00062 1.90369 A21 1.93652 0.00053 0.00000 0.00199 0.00199 1.93851 A22 1.88153 0.00056 0.00000 0.00265 0.00267 1.88420 A23 1.93072 -0.00055 0.00000 -0.00554 -0.00551 1.92521 A24 1.83791 -0.00014 0.00000 0.00016 0.00015 1.83806 A25 2.09993 -0.00012 0.00000 0.00277 0.00283 2.10275 A26 2.08855 -0.00031 0.00000 -0.00979 -0.00988 2.07867 A27 1.70611 0.00109 0.00000 0.00229 0.00232 1.70843 A28 2.02029 -0.00019 0.00000 0.00434 0.00437 2.02466 A29 1.65042 0.00033 0.00000 -0.00892 -0.00899 1.64142 A30 1.71621 0.00007 0.00000 0.01353 0.01362 1.72983 A31 1.87428 -0.00033 0.00000 -0.00554 -0.00548 1.86880 A32 1.53395 0.00088 0.00000 0.00916 0.00876 1.54271 A33 1.79634 0.00234 0.00000 0.01267 0.01264 1.80898 A34 2.25887 -0.00152 0.00000 -0.03860 -0.03857 2.22030 A35 1.90447 -0.00103 0.00000 0.00236 0.00225 1.90672 A36 1.98785 0.00121 0.00000 0.02915 0.02910 2.01695 A37 1.87349 -0.00034 0.00000 -0.00463 -0.00456 1.86893 A38 1.53273 0.00089 0.00000 0.01061 0.01026 1.54298 A39 1.79607 0.00234 0.00000 0.01299 0.01298 1.80904 A40 2.25954 -0.00152 0.00000 -0.03939 -0.03936 2.22018 A41 1.90474 -0.00102 0.00000 0.00203 0.00191 1.90665 A42 1.98820 0.00121 0.00000 0.02879 0.02868 2.01688 A43 1.95599 -0.00263 0.00000 -0.03494 -0.03493 1.92106 A44 1.90500 0.00035 0.00000 0.00995 0.00988 1.91489 A45 1.90498 0.00035 0.00000 0.00997 0.00990 1.91488 A46 1.91289 0.00062 0.00000 0.00447 0.00451 1.91740 A47 1.91271 0.00062 0.00000 0.00470 0.00474 1.91745 A48 1.87024 0.00084 0.00000 0.00779 0.00744 1.87768 A49 1.86735 0.00060 0.00000 -0.00233 -0.00272 1.86463 A50 1.86732 0.00060 0.00000 -0.00231 -0.00269 1.86463 D1 0.00074 0.00000 0.00000 -0.00067 -0.00066 0.00007 D2 -2.92338 0.00070 0.00000 0.02920 0.02927 -2.89411 D3 2.92437 -0.00070 0.00000 -0.03013 -0.03019 2.89419 D4 0.00026 0.00000 0.00000 -0.00026 -0.00025 0.00001 D5 -0.60150 -0.00130 0.00000 0.01142 0.01141 -0.59009 D6 2.96195 0.00040 0.00000 0.01763 0.01756 2.97951 D7 1.14276 -0.00027 0.00000 0.00295 0.00287 1.14564 D8 2.75897 -0.00062 0.00000 0.04066 0.04067 2.79964 D9 0.03923 0.00109 0.00000 0.04688 0.04683 0.08606 D10 -1.77995 0.00041 0.00000 0.03219 0.03214 -1.74782 D11 0.60051 0.00130 0.00000 -0.01033 -0.01032 0.59019 D12 -2.96112 -0.00041 0.00000 -0.01866 -0.01858 -2.97970 D13 -1.14248 0.00026 0.00000 -0.00316 -0.00308 -1.14556 D14 -2.75949 0.00062 0.00000 -0.03998 -0.03999 -2.79948 D15 -0.03794 -0.00110 0.00000 -0.04831 -0.04825 -0.08619 D16 1.78070 -0.00042 0.00000 -0.03280 -0.03275 1.74795 D17 -0.57033 -0.00114 0.00000 0.01086 0.01083 -0.55950 D18 1.53143 -0.00096 0.00000 0.01363 0.01362 1.54505 D19 -2.75086 -0.00110 0.00000 0.01250 0.01250 -2.73836 D20 2.97558 0.00054 0.00000 0.02215 0.02215 2.99774 D21 -1.20584 0.00072 0.00000 0.02493 0.02494 -1.18090 D22 0.79506 0.00058 0.00000 0.02380 0.02382 0.81888 D23 1.20371 0.00032 0.00000 0.01021 0.01016 1.21386 D24 -2.97771 0.00050 0.00000 0.01298 0.01294 -2.96477 D25 -0.97682 0.00037 0.00000 0.01185 0.01182 -0.96499 D26 0.99566 -0.00027 0.00000 -0.00303 -0.00299 0.99267 D27 -3.00331 -0.00164 0.00000 -0.04218 -0.04218 -3.04549 D28 -1.01283 -0.00004 0.00000 -0.00933 -0.00917 -1.02200 D29 -1.12408 -0.00041 0.00000 -0.00447 -0.00448 -1.12856 D30 1.16014 -0.00177 0.00000 -0.04363 -0.04367 1.11647 D31 -3.13256 -0.00018 0.00000 -0.01078 -0.01066 3.13996 D32 3.11895 -0.00030 0.00000 -0.00925 -0.00922 3.10972 D33 -0.88002 -0.00166 0.00000 -0.04841 -0.04841 -0.92843 D34 1.11046 -0.00007 0.00000 -0.01555 -0.01540 1.09506 D35 0.00019 0.00000 0.00000 0.00022 0.00022 0.00041 D36 2.08966 0.00047 0.00000 0.00413 0.00414 2.09379 D37 -2.17698 0.00064 0.00000 0.00580 0.00581 -2.17116 D38 -2.08921 -0.00047 0.00000 -0.00372 -0.00373 -2.09294 D39 0.00026 0.00000 0.00000 0.00019 0.00019 0.00045 D40 2.01681 0.00017 0.00000 0.00185 0.00187 2.01867 D41 2.17752 -0.00064 0.00000 -0.00552 -0.00554 2.17198 D42 -2.01619 -0.00016 0.00000 -0.00162 -0.00163 -2.01782 D43 0.00036 0.00000 0.00000 0.00005 0.00005 0.00041 D44 0.57035 0.00114 0.00000 -0.01149 -0.01147 0.55889 D45 -2.97734 -0.00053 0.00000 -0.02074 -0.02074 -2.99808 D46 -1.20530 -0.00031 0.00000 -0.00927 -0.00923 -1.21453 D47 -1.53151 0.00096 0.00000 -0.01419 -0.01418 -1.54569 D48 1.20398 -0.00071 0.00000 -0.02344 -0.02345 1.18054 D49 2.97602 -0.00049 0.00000 -0.01197 -0.01193 2.96409 D50 2.75069 0.00110 0.00000 -0.01295 -0.01295 2.73773 D51 -0.79701 -0.00057 0.00000 -0.02220 -0.02222 -0.81923 D52 0.97503 -0.00036 0.00000 -0.01074 -0.01071 0.96432 D53 -0.99557 0.00027 0.00000 0.00269 0.00266 -0.99291 D54 3.00347 0.00164 0.00000 0.04177 0.04177 3.04524 D55 1.01305 0.00004 0.00000 0.00886 0.00870 1.02175 D56 1.12433 0.00040 0.00000 0.00407 0.00409 1.12842 D57 -1.15981 0.00177 0.00000 0.04315 0.04320 -1.11661 D58 3.13295 0.00018 0.00000 0.01025 0.01013 -3.14010 D59 -3.11880 0.00029 0.00000 0.00891 0.00889 -3.10992 D60 0.88024 0.00166 0.00000 0.04798 0.04800 0.92824 D61 -1.11018 0.00006 0.00000 0.01508 0.01493 -1.09525 D62 -0.00006 0.00000 0.00000 0.00019 0.00019 0.00013 D63 -1.77777 -0.00017 0.00000 0.00907 0.00903 -1.76874 D64 1.93476 0.00206 0.00000 0.01390 0.01385 1.94861 D65 1.77973 0.00016 0.00000 -0.01122 -0.01115 1.76858 D66 0.00202 -0.00001 0.00000 -0.00234 -0.00231 -0.00029 D67 -2.56863 0.00222 0.00000 0.00249 0.00251 -2.56612 D68 -1.93546 -0.00206 0.00000 -0.01285 -0.01280 -1.94825 D69 2.57002 -0.00223 0.00000 -0.00397 -0.00396 2.56606 D70 -0.00064 0.00000 0.00000 0.00086 0.00086 0.00023 D71 -1.90267 -0.00031 0.00000 -0.03114 -0.03110 -1.93377 D72 0.08406 0.00002 0.00000 -0.03037 -0.03027 0.05379 D73 2.74936 -0.00268 0.00000 -0.05471 -0.05495 2.69441 D74 1.90277 0.00031 0.00000 0.03081 0.03079 1.93356 D75 -0.08305 -0.00002 0.00000 0.02900 0.02890 -0.05415 D76 -2.75068 0.00268 0.00000 0.05604 0.05637 -2.69431 D77 -2.19414 -0.00122 0.00000 0.02566 0.02561 -2.16852 D78 1.94083 0.00142 0.00000 0.05971 0.05970 2.00053 D79 -0.13339 -0.00015 0.00000 0.04715 0.04714 -0.08626 D80 2.19377 0.00122 0.00000 -0.02515 -0.02511 2.16866 D81 -1.94133 -0.00142 0.00000 -0.05905 -0.05904 -2.00037 D82 0.13301 0.00015 0.00000 -0.04664 -0.04662 0.08639 Item Value Threshold Converged? Maximum Force 0.003739 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.211219 0.001800 NO RMS Displacement 0.034212 0.001200 NO Predicted change in Energy=-9.777856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704636 -0.703651 1.509476 2 6 0 -0.705450 0.706713 1.507741 3 6 0 -1.064782 1.365180 0.344917 4 6 0 -2.110339 0.776726 -0.579126 5 6 0 -2.109162 -0.780562 -0.577436 6 6 0 -1.063107 -1.365422 0.348300 7 1 0 -0.924133 2.442333 0.281669 8 1 0 -0.215512 1.248854 2.312066 9 1 0 -0.214073 -1.243225 2.315149 10 1 0 -3.094068 1.135086 -0.248875 11 1 0 -1.984848 1.170248 -1.595881 12 1 0 -3.092501 -1.139690 -0.246843 13 1 0 -1.982661 -1.176089 -1.593289 14 1 0 -0.921033 -2.442539 0.287688 15 6 0 0.701564 -0.692136 -0.955422 16 6 0 0.700647 0.690448 -0.957261 17 6 0 2.486545 0.001899 0.242874 18 1 0 0.337105 -1.346519 -1.733310 19 1 0 0.335507 1.342178 -1.737068 20 1 0 3.531275 0.002009 -0.101283 21 1 0 2.451388 0.003408 1.339780 22 8 0 1.814794 -1.148362 -0.261134 23 8 0 1.813502 1.149923 -0.264394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410365 0.000000 3 C 2.401242 1.383784 0.000000 4 C 2.920578 2.516670 1.514372 0.000000 5 C 2.516706 2.920677 2.558451 1.557289 0.000000 6 C 1.383752 2.401242 2.730604 2.558439 1.514358 7 H 3.384215 2.136224 1.088137 2.218626 3.539691 8 H 2.166950 1.086690 2.145803 3.488878 4.006702 9 H 1.086693 2.166937 3.377765 4.006601 3.488907 10 H 3.490291 2.995780 2.126860 1.097821 2.178921 11 H 3.846255 3.388833 2.156667 1.097450 2.204165 12 H 2.996111 3.490814 3.276614 2.178923 1.097826 13 H 3.388760 3.846115 3.325236 2.204158 1.097452 14 H 2.136194 3.384197 3.810861 3.539701 2.218616 15 C 2.837825 3.162853 3.007225 3.194675 2.837406 16 C 3.162771 2.837888 2.295140 2.837616 3.194239 17 C 3.505099 3.505065 3.805374 4.733643 4.733464 18 H 3.466145 3.975813 3.692915 3.439519 2.764159 19 H 3.975847 3.466438 2.509183 2.764548 3.439066 20 H 4.586441 4.586437 4.814672 5.714571 5.714339 21 H 3.238706 3.238591 3.899696 5.008949 5.008886 22 O 3.111326 3.594697 3.870032 4.383349 3.953828 23 O 3.594909 3.111594 2.949934 3.954094 4.383157 6 7 8 9 10 6 C 0.000000 7 H 3.810873 0.000000 8 H 3.377756 2.459482 0.000000 9 H 2.145760 4.268790 2.492082 0.000000 10 H 3.276272 2.588241 3.854536 4.530448 0.000000 11 H 3.325517 2.503699 4.290545 4.925104 1.745288 12 H 2.126873 4.220431 4.531029 3.854850 2.274778 13 H 2.156663 4.210574 4.924933 4.290489 2.895549 14 H 1.088136 4.884877 4.268753 2.459419 4.220116 15 C 2.295010 3.741414 3.909597 3.440745 4.271389 16 C 3.006978 2.691460 3.440881 3.909536 3.885791 17 C 3.805353 4.194037 3.624578 3.624637 5.715695 18 H 2.508795 4.472836 4.838018 4.087112 4.487188 19 H 3.692693 2.621513 4.087520 4.838058 3.744274 20 H 4.814597 5.094359 4.627882 4.627891 6.723155 21 H 3.899795 4.296754 3.099811 3.100019 5.878486 22 O 2.949718 4.548565 4.060806 3.280629 5.413983 23 O 3.870043 3.076224 3.280980 4.061066 4.907617 11 12 13 14 15 11 H 0.000000 12 H 2.895274 0.000000 13 H 2.346340 1.745276 0.000000 14 H 4.210910 2.588129 2.503802 0.000000 15 C 3.330986 3.885527 2.801098 2.691107 0.000000 16 C 2.801771 4.271074 3.329960 3.741036 1.382585 17 C 4.973873 5.715663 4.973224 4.193910 2.259149 18 H 3.427020 3.743602 2.330229 2.620802 1.079888 19 H 2.330995 4.486834 3.425820 4.472428 2.209842 20 H 5.833199 6.723026 5.832451 5.094130 3.036224 21 H 5.446082 5.878669 5.445631 4.296834 2.968774 22 O 4.647018 4.907323 4.024434 3.075849 1.389050 23 O 4.025013 5.414010 4.646198 4.548435 2.259891 16 17 18 19 20 16 C 0.000000 17 C 2.259172 0.000000 18 H 2.209898 3.216151 0.000000 19 H 1.079897 3.216128 2.688700 0.000000 20 H 3.036298 1.099957 3.832070 3.832073 0.000000 21 H 2.968757 1.097470 3.966910 3.966895 1.800784 22 O 2.259898 1.424210 2.095265 3.251071 2.072490 23 O 1.389111 1.424172 3.251106 2.095280 2.072452 21 22 23 21 H 0.000000 22 O 2.072378 0.000000 23 O 2.072383 2.298288 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 0.771121 0.705102 1.471445 2 6 0 0.771134 -0.705263 1.471402 3 6 0 1.078536 -1.365328 0.294679 4 6 0 2.082658 -0.778576 -0.675260 5 6 0 2.082356 0.778713 -0.675425 6 6 0 1.078413 1.365276 0.294792 7 1 0 0.934683 -2.442477 0.239009 8 1 0 0.316838 -1.246161 2.297199 9 1 0 0.316814 1.245920 2.297292 10 1 0 3.079801 -1.137097 -0.388241 11 1 0 1.912281 -1.173247 -1.685014 12 1 0 3.079493 1.137681 -0.388925 13 1 0 1.911415 1.173093 -1.685200 14 1 0 0.934358 2.442400 0.239182 15 6 0 -0.742341 0.691425 -0.929075 16 6 0 -0.742215 -0.691160 -0.929261 17 6 0 -2.473138 -0.000160 0.347564 18 1 0 -0.412180 1.344669 -1.723068 19 1 0 -0.412129 -1.344032 -1.723603 20 1 0 -3.532019 -0.000090 0.049779 21 1 0 -2.389678 -0.000372 1.441856 22 8 0 -1.823660 1.149115 -0.186963 23 8 0 -1.823692 -1.149173 -0.187465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292716 1.0121154 0.9435674 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2856315263 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000464 -0.008416 0.000167 Ang= 0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.507972971 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.000384279 0.000424916 0.000568185 2 6 -0.000391727 -0.000413538 0.000539956 3 6 0.000485727 -0.000011129 -0.000865710 4 6 -0.000464932 0.000107106 0.000187942 5 6 -0.000482208 -0.000105147 0.000190169 6 6 0.000486438 -0.000008944 -0.000890606 7 1 -0.000200144 0.000042555 0.000248712 8 1 -0.000030893 -0.000000452 0.000051182 9 1 -0.000032714 0.000000730 0.000050419 10 1 -0.000049420 0.000022815 -0.000070187 11 1 0.000085448 -0.000018654 0.000020268 12 1 -0.000047859 -0.000020835 -0.000071851 13 1 0.000085843 0.000015687 0.000020423 14 1 -0.000209012 -0.000044511 0.000253619 15 6 -0.000640042 -0.001134002 0.000490126 16 6 -0.000608144 0.001143894 0.000462690 17 6 0.000480659 -0.000005550 0.000056285 18 1 0.000211227 0.000250323 -0.000490923 19 1 0.000205527 -0.000248960 -0.000480879 20 1 0.000061446 -0.000000939 -0.000217974 21 1 0.000180088 -0.000000393 -0.000189460 22 8 0.000645628 0.000163341 0.000069503 23 8 0.000613343 -0.000158311 0.000068110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143894 RMS 0.000376829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791179 RMS 0.000229406 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 --- -0.03888 0.00021 0.00188 0.00246 0.00408 Eigenvalues --- 0.01336 0.01420 0.01493 0.01590 0.02270 Eigenvalues --- 0.02362 0.02510 0.02804 0.03157 0.03469 Eigenvalues --- 0.03553 0.03984 0.04260 0.04615 0.05128 Eigenvalues --- 0.05137 0.05409 0.07104 0.07186 0.07366 Eigenvalues --- 0.07474 0.07815 0.08406 0.09139 0.09432 Eigenvalues --- 0.09473 0.09975 0.10478 0.10875 0.11675 Eigenvalues --- 0.11712 0.12627 0.14482 0.18549 0.18975 Eigenvalues --- 0.23521 0.25300 0.25725 0.26048 0.28474 Eigenvalues --- 0.29686 0.29904 0.30248 0.31295 0.31678 Eigenvalues --- 0.31956 0.32539 0.33696 0.35074 0.35092 Eigenvalues --- 0.35789 0.35865 0.37421 0.38574 0.38924 Eigenvalues --- 0.41346 0.41597 0.43676 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D76 1 -0.56246 -0.56244 -0.17362 0.17336 0.15332 D73 R17 D11 D5 D44 1 -0.15312 0.12483 0.11805 -0.11790 0.11225 RFO step: Lambda0=5.828756226D-06 Lambda=-1.70820962D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02252406 RMS(Int)= 0.00040981 Iteration 2 RMS(Cart)= 0.00049220 RMS(Int)= 0.00009963 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66520 -0.00027 0.00000 0.00064 0.00060 2.66580 R2 2.61491 0.00048 0.00000 -0.00012 -0.00014 2.61478 R3 2.05355 0.00002 0.00000 0.00000 0.00000 2.05355 R4 2.61497 0.00046 0.00000 -0.00048 -0.00050 2.61447 R5 2.05355 0.00002 0.00000 0.00003 0.00003 2.05358 R6 2.86175 0.00017 0.00000 0.00050 0.00053 2.86227 R7 2.05628 0.00000 0.00000 0.00012 0.00012 2.05640 R8 4.33719 0.00050 0.00000 0.02213 0.02212 4.35931 R9 2.94285 0.00000 0.00000 0.00063 0.00069 2.94354 R10 2.07458 0.00003 0.00000 0.00015 0.00015 2.07473 R11 2.07388 -0.00002 0.00000 0.00008 0.00008 2.07396 R12 2.86172 0.00018 0.00000 0.00073 0.00076 2.86248 R13 2.07459 0.00003 0.00000 0.00010 0.00010 2.07469 R14 2.07388 -0.00001 0.00000 0.00005 0.00005 2.07393 R15 2.05628 0.00000 0.00000 0.00014 0.00014 2.05642 R16 4.33694 0.00051 0.00000 0.01680 0.01679 4.35373 R17 2.61271 0.00079 0.00000 0.00045 0.00045 2.61316 R18 2.04069 0.00013 0.00000 0.00088 0.00088 2.04157 R19 2.62492 0.00072 0.00000 0.00111 0.00112 2.62604 R20 2.04071 0.00013 0.00000 0.00074 0.00074 2.04145 R21 2.62504 0.00070 0.00000 0.00035 0.00035 2.62539 R22 2.07862 0.00013 0.00000 0.00190 0.00190 2.08052 R23 2.07392 -0.00019 0.00000 -0.00022 -0.00022 2.07370 R24 2.69137 0.00006 0.00000 -0.00030 -0.00031 2.69106 R25 2.69130 0.00006 0.00000 0.00014 0.00012 2.69141 A1 2.06810 -0.00001 0.00000 0.00041 0.00042 2.06853 A2 2.09174 -0.00003 0.00000 -0.00038 -0.00039 2.09135 A3 2.09628 0.00003 0.00000 0.00039 0.00038 2.09666 A4 2.06807 0.00000 0.00000 0.00079 0.00080 2.06887 A5 2.09177 -0.00003 0.00000 -0.00049 -0.00050 2.09126 A6 2.09630 0.00003 0.00000 0.00020 0.00020 2.09650 A7 2.10265 -0.00012 0.00000 0.00054 0.00054 2.10318 A8 2.07867 -0.00001 0.00000 -0.00169 -0.00172 2.07695 A9 1.70837 0.00034 0.00000 -0.00053 -0.00051 1.70786 A10 2.02465 0.00000 0.00000 -0.00008 -0.00005 2.02460 A11 1.64150 -0.00003 0.00000 -0.00176 -0.00180 1.63970 A12 1.73008 -0.00002 0.00000 0.00539 0.00539 1.73548 A13 1.96860 0.00001 0.00000 0.00038 0.00037 1.96897 A14 1.88417 0.00006 0.00000 0.00091 0.00091 1.88508 A15 1.92520 -0.00006 0.00000 -0.00130 -0.00129 1.92391 A16 1.90369 -0.00002 0.00000 0.00118 0.00118 1.90487 A17 1.93853 0.00002 0.00000 -0.00097 -0.00096 1.93757 A18 1.83809 0.00000 0.00000 -0.00014 -0.00014 1.83795 A19 1.96860 0.00000 0.00000 0.00037 0.00036 1.96896 A20 1.90369 -0.00002 0.00000 0.00127 0.00127 1.90496 A21 1.93851 0.00002 0.00000 -0.00105 -0.00104 1.93748 A22 1.88420 0.00006 0.00000 0.00065 0.00066 1.88485 A23 1.92521 -0.00006 0.00000 -0.00125 -0.00125 1.92396 A24 1.83806 0.00000 0.00000 0.00007 0.00007 1.83813 A25 2.10275 -0.00012 0.00000 -0.00024 -0.00025 2.10251 A26 2.07867 -0.00001 0.00000 -0.00184 -0.00187 2.07680 A27 1.70843 0.00033 0.00000 0.00070 0.00072 1.70915 A28 2.02466 0.00000 0.00000 -0.00023 -0.00021 2.02445 A29 1.64142 -0.00003 0.00000 -0.00047 -0.00051 1.64092 A30 1.72983 -0.00001 0.00000 0.00545 0.00546 1.73529 A31 1.86880 -0.00011 0.00000 -0.00031 -0.00030 1.86850 A32 1.54271 -0.00003 0.00000 0.00411 0.00409 1.54680 A33 1.80898 0.00078 0.00000 0.00230 0.00240 1.81138 A34 2.22030 -0.00005 0.00000 -0.00640 -0.00634 2.21396 A35 1.90672 -0.00029 0.00000 0.00002 -0.00016 1.90656 A36 2.01695 0.00004 0.00000 0.00307 0.00315 2.02010 A37 1.86893 -0.00011 0.00000 -0.00181 -0.00180 1.86713 A38 1.54298 -0.00003 0.00000 0.00204 0.00200 1.54498 A39 1.80904 0.00078 0.00000 0.00217 0.00227 1.81131 A40 2.22018 -0.00005 0.00000 -0.00531 -0.00526 2.21492 A41 1.90665 -0.00028 0.00000 0.00051 0.00033 1.90698 A42 2.01688 0.00004 0.00000 0.00365 0.00375 2.02063 A43 1.92106 0.00000 0.00000 0.00005 0.00004 1.92110 A44 1.91489 -0.00001 0.00000 0.00086 0.00098 1.91587 A45 1.91488 -0.00001 0.00000 0.00084 0.00097 1.91585 A46 1.91740 0.00009 0.00000 -0.00140 -0.00127 1.91613 A47 1.91745 0.00009 0.00000 -0.00180 -0.00166 1.91579 A48 1.87768 -0.00016 0.00000 0.00149 0.00096 1.87864 A49 1.86463 0.00037 0.00000 0.00218 0.00151 1.86614 A50 1.86463 0.00037 0.00000 0.00215 0.00145 1.86608 D1 0.00007 0.00000 0.00000 0.00033 0.00033 0.00040 D2 -2.89411 0.00002 0.00000 -0.00195 -0.00194 -2.89604 D3 2.89419 -0.00002 0.00000 0.00226 0.00225 2.89643 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 -0.59009 -0.00023 0.00000 0.00134 0.00134 -0.58875 D6 2.97951 0.00011 0.00000 0.00749 0.00747 2.98698 D7 1.14564 -0.00008 0.00000 0.00116 0.00113 1.14677 D8 2.79964 -0.00020 0.00000 -0.00048 -0.00047 2.79917 D9 0.08606 0.00013 0.00000 0.00567 0.00566 0.09172 D10 -1.74782 -0.00005 0.00000 -0.00066 -0.00068 -1.74850 D11 0.59019 0.00022 0.00000 -0.00310 -0.00309 0.58710 D12 -2.97970 -0.00010 0.00000 -0.00635 -0.00633 -2.98604 D13 -1.14556 0.00008 0.00000 -0.00081 -0.00078 -1.14634 D14 -2.79948 0.00019 0.00000 -0.00091 -0.00092 -2.80040 D15 -0.08619 -0.00013 0.00000 -0.00417 -0.00416 -0.09035 D16 1.74795 0.00005 0.00000 0.00137 0.00139 1.74935 D17 -0.55950 -0.00021 0.00000 0.00424 0.00425 -0.55525 D18 1.54505 -0.00019 0.00000 0.00657 0.00657 1.55162 D19 -2.73836 -0.00019 0.00000 0.00623 0.00623 -2.73213 D20 2.99774 0.00011 0.00000 0.00779 0.00780 3.00553 D21 -1.18090 0.00013 0.00000 0.01012 0.01012 -1.17078 D22 0.81888 0.00013 0.00000 0.00978 0.00978 0.82866 D23 1.21386 0.00014 0.00000 0.00264 0.00265 1.21651 D24 -2.96477 0.00016 0.00000 0.00497 0.00497 -2.95980 D25 -0.96499 0.00016 0.00000 0.00463 0.00463 -0.96036 D26 0.99267 -0.00011 0.00000 0.00053 0.00050 0.99317 D27 -3.04549 -0.00020 0.00000 -0.00476 -0.00475 -3.05024 D28 -1.02200 -0.00009 0.00000 -0.00028 -0.00016 -1.02215 D29 -1.12856 -0.00003 0.00000 0.00043 0.00040 -1.12816 D30 1.11647 -0.00012 0.00000 -0.00487 -0.00484 1.11162 D31 3.13996 -0.00002 0.00000 -0.00038 -0.00025 3.13971 D32 3.10972 -0.00003 0.00000 0.00002 -0.00003 3.10969 D33 -0.92843 -0.00012 0.00000 -0.00528 -0.00528 -0.93371 D34 1.09506 -0.00002 0.00000 -0.00079 -0.00069 1.09437 D35 0.00041 0.00000 0.00000 -0.00249 -0.00249 -0.00208 D36 2.09379 0.00007 0.00000 -0.00056 -0.00056 2.09323 D37 -2.17116 0.00007 0.00000 -0.00031 -0.00031 -2.17147 D38 -2.09294 -0.00007 0.00000 -0.00468 -0.00468 -2.09762 D39 0.00045 0.00000 0.00000 -0.00275 -0.00275 -0.00230 D40 2.01867 0.00000 0.00000 -0.00250 -0.00250 2.01618 D41 2.17198 -0.00007 0.00000 -0.00466 -0.00466 2.16732 D42 -2.01782 0.00000 0.00000 -0.00273 -0.00273 -2.02055 D43 0.00041 0.00000 0.00000 -0.00248 -0.00248 -0.00207 D44 0.55889 0.00021 0.00000 -0.00011 -0.00012 0.55877 D45 -2.99808 -0.00011 0.00000 -0.00646 -0.00646 -3.00454 D46 -1.21453 -0.00014 0.00000 -0.00060 -0.00061 -1.21514 D47 -1.54569 0.00019 0.00000 -0.00238 -0.00238 -1.54807 D48 1.18054 -0.00013 0.00000 -0.00873 -0.00873 1.17181 D49 2.96409 -0.00015 0.00000 -0.00287 -0.00287 2.96122 D50 2.73773 0.00019 0.00000 -0.00217 -0.00217 2.73556 D51 -0.81923 -0.00013 0.00000 -0.00852 -0.00852 -0.82775 D52 0.96432 -0.00016 0.00000 -0.00266 -0.00266 0.96166 D53 -0.99291 0.00011 0.00000 0.00116 0.00119 -0.99172 D54 3.04524 0.00020 0.00000 0.00652 0.00650 3.05175 D55 1.02175 0.00009 0.00000 0.00209 0.00197 1.02373 D56 1.12842 0.00003 0.00000 0.00093 0.00095 1.12937 D57 -1.11661 0.00012 0.00000 0.00629 0.00627 -1.11034 D58 -3.14010 0.00002 0.00000 0.00187 0.00174 -3.13836 D59 -3.10992 0.00003 0.00000 0.00148 0.00152 -3.10840 D60 0.92824 0.00012 0.00000 0.00684 0.00684 0.93508 D61 -1.09525 0.00001 0.00000 0.00241 0.00231 -1.09295 D62 0.00013 0.00000 0.00000 -0.00098 -0.00098 -0.00085 D63 -1.76874 0.00016 0.00000 0.00028 0.00029 -1.76846 D64 1.94861 0.00071 0.00000 0.00087 0.00091 1.94952 D65 1.76858 -0.00015 0.00000 0.00129 0.00128 1.76986 D66 -0.00029 0.00000 0.00000 0.00255 0.00254 0.00226 D67 -2.56612 0.00056 0.00000 0.00314 0.00316 -2.56296 D68 -1.94825 -0.00071 0.00000 -0.00350 -0.00353 -1.95179 D69 2.56606 -0.00056 0.00000 -0.00224 -0.00227 2.56379 D70 0.00023 -0.00001 0.00000 -0.00164 -0.00165 -0.00142 D71 -1.93377 -0.00018 0.00000 -0.03787 -0.03786 -1.97163 D72 0.05379 -0.00005 0.00000 -0.03709 -0.03710 0.01670 D73 2.69441 -0.00056 0.00000 -0.04460 -0.04465 2.64976 D74 1.93356 0.00019 0.00000 0.03891 0.03890 1.97246 D75 -0.05415 0.00006 0.00000 0.03970 0.03970 -0.01445 D76 -2.69431 0.00056 0.00000 0.04337 0.04340 -2.65090 D77 -2.16852 0.00020 0.00000 0.05856 0.05864 -2.10989 D78 2.00053 0.00015 0.00000 0.05885 0.05877 2.05930 D79 -0.08626 0.00008 0.00000 0.06094 0.06093 -0.02533 D80 2.16866 -0.00020 0.00000 -0.05953 -0.05961 2.10906 D81 -2.00037 -0.00015 0.00000 -0.06008 -0.06000 -2.06037 D82 0.08639 -0.00009 0.00000 -0.06191 -0.06191 0.02448 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.167563 0.001800 NO RMS Displacement 0.022487 0.001200 NO Predicted change in Energy=-8.536638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726188 -0.703504 1.517416 2 6 0 -0.727962 0.707175 1.515764 3 6 0 -1.078578 1.366327 0.350984 4 6 0 -2.113922 0.776734 -0.584221 5 6 0 -2.112909 -0.780918 -0.581488 6 6 0 -1.074780 -1.365919 0.353688 7 1 0 -0.942827 2.444503 0.293605 8 1 0 -0.246284 1.249130 2.325208 9 1 0 -0.243171 -1.242428 2.328068 10 1 0 -3.101582 1.136640 -0.267389 11 1 0 -1.974880 1.168608 -1.599896 12 1 0 -3.099316 -1.141075 -0.261138 13 1 0 -1.975459 -1.176076 -1.596089 14 1 0 -0.937174 -2.444010 0.299013 15 6 0 0.707352 -0.691954 -0.941573 16 6 0 0.707524 0.690870 -0.943287 17 6 0 2.515982 0.000955 0.224508 18 1 0 0.348231 -1.340799 -1.727189 19 1 0 0.347071 1.338652 -1.729084 20 1 0 3.541543 0.001180 -0.175921 21 1 0 2.540059 0.001898 1.321597 22 8 0 1.817219 -1.149096 -0.241343 23 8 0 1.816071 1.149913 -0.242894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410681 0.000000 3 C 2.401862 1.383519 0.000000 4 C 2.921265 2.517074 1.514650 0.000000 5 C 2.516821 2.920781 2.559298 1.557654 0.000000 6 C 1.383680 2.401754 2.732250 2.559385 1.514758 7 H 3.384464 2.134982 1.088203 2.218895 3.540935 8 H 2.166937 1.086705 2.145695 3.489413 4.006777 9 H 1.086693 2.166983 3.378220 4.007262 3.489188 10 H 3.494876 2.999691 2.127836 1.097901 2.180175 11 H 3.844693 3.387486 2.156011 1.097495 2.203828 12 H 2.997742 3.492381 3.277978 2.180223 1.097877 13 H 3.387907 3.845323 3.325552 2.203750 1.097477 14 H 2.135036 3.384408 3.813314 3.540907 2.218898 15 C 2.846366 3.171150 3.016085 3.200677 2.844548 16 C 3.170941 2.847422 2.306846 2.845498 3.201860 17 C 3.560834 3.562199 3.847220 4.763601 4.763150 18 H 3.476777 3.983608 3.699070 3.442749 2.771878 19 H 3.982718 3.476132 2.521889 2.771814 3.443988 20 H 4.645158 4.646385 4.846315 5.722978 5.722673 21 H 3.347283 3.348891 3.987265 5.088423 5.087695 22 O 3.124213 3.607092 3.881217 4.390929 3.961965 23 O 3.605125 3.124260 2.962856 3.962400 4.390859 6 7 8 9 10 6 C 0.000000 7 H 3.813180 0.000000 8 H 3.378132 2.457946 0.000000 9 H 2.145927 4.268726 2.491562 0.000000 10 H 3.279705 2.585623 3.858360 4.535072 0.000000 11 H 3.324229 2.505671 4.289635 4.923496 1.745295 12 H 2.127748 4.220729 4.532334 3.856401 2.277725 13 H 2.156129 4.212584 4.924250 4.290016 2.895212 14 H 1.088211 4.888519 4.268732 2.458151 4.222147 15 C 2.303894 3.753148 3.917791 3.449214 4.278582 16 C 3.014819 2.707173 3.450284 3.917043 3.894206 17 C 3.844296 4.235453 3.687952 3.685634 5.752284 18 H 2.521040 4.480954 4.845936 4.099335 4.491095 19 H 3.697879 2.641593 4.098459 4.844672 3.751076 20 H 4.843541 5.128338 4.707510 4.705378 6.740085 21 H 3.984323 4.376480 3.213491 3.210561 5.969977 22 O 2.960530 4.562672 4.073906 3.294814 5.424009 23 O 3.878446 3.094400 3.295193 4.071072 4.917732 11 12 13 14 15 11 H 0.000000 12 H 2.896767 0.000000 13 H 2.344686 1.745386 0.000000 14 H 4.211139 2.585781 2.505414 0.000000 15 C 3.330083 3.892997 2.803612 2.704297 0.000000 16 C 2.802617 4.279414 3.333172 3.751775 1.382825 17 C 4.985951 5.750796 4.987286 4.231748 2.260755 18 H 3.422012 3.751636 2.333207 2.640991 1.080352 19 H 2.331751 4.492381 3.425739 4.480066 2.207563 20 H 5.815627 6.738918 5.817226 5.124785 3.016503 21 H 5.502818 5.967745 5.503673 4.372561 2.993690 22 O 4.647304 4.916582 4.027465 3.091192 1.389642 23 O 4.026551 5.423097 4.649415 4.559638 2.260505 16 17 18 19 20 16 C 0.000000 17 C 2.260586 0.000000 18 H 2.207096 3.210697 0.000000 19 H 1.080289 3.210939 2.679451 0.000000 20 H 3.015988 1.100962 3.795337 3.795497 0.000000 21 H 2.993754 1.097353 3.987737 3.987826 1.801536 22 O 2.260447 1.424045 2.098194 3.250169 2.073814 23 O 1.389297 1.424235 3.249820 2.098176 2.073964 21 22 23 21 H 0.000000 22 O 2.071247 0.000000 23 O 2.071166 2.299010 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 0.793196 0.703743 1.472716 2 6 0 0.794717 -0.706936 1.471293 3 6 0 1.091668 -1.366383 0.291854 4 6 0 2.083278 -0.777129 -0.689805 5 6 0 2.082586 0.780524 -0.687369 6 6 0 1.088340 1.365864 0.294132 7 1 0 0.953302 -2.444553 0.240973 8 1 0 0.350455 -1.248654 2.302016 9 1 0 0.347788 1.242905 2.304472 10 1 0 3.084337 -1.137101 -0.418349 11 1 0 1.897928 -1.169200 -1.697982 12 1 0 3.082643 1.140615 -0.412499 13 1 0 1.898974 1.175484 -1.694717 14 1 0 0.948514 2.443961 0.245565 15 6 0 -0.751193 0.691864 -0.918208 16 6 0 -0.751617 -0.690961 -0.919610 17 6 0 -2.504746 -0.000553 0.329439 18 1 0 -0.428259 1.340493 -1.719553 19 1 0 -0.427522 -1.338958 -1.720913 20 1 0 -3.547530 -0.000725 -0.023717 21 1 0 -2.478674 -0.001260 1.426482 22 8 0 -1.827852 1.149304 -0.168102 23 8 0 -1.827064 -1.149705 -0.169202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9303258 1.0030113 0.9350870 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0402540267 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000467 -0.002140 -0.000179 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=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508087461 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.000109846 -0.000065324 -0.000109513 2 6 -0.000110771 0.000047540 -0.000062961 3 6 -0.000022495 0.000029625 0.000043362 4 6 0.000033520 -0.000070777 -0.000027889 5 6 0.000074963 0.000064362 -0.000032672 6 6 -0.000071853 -0.000010237 0.000101318 7 1 -0.000003530 -0.000010173 -0.000030898 8 1 -0.000005611 0.000017082 -0.000018313 9 1 0.000001636 -0.000016137 -0.000020215 10 1 0.000041883 -0.000016062 0.000011796 11 1 -0.000023002 -0.000013488 0.000012754 12 1 0.000037573 0.000016248 0.000014238 13 1 -0.000023639 0.000013477 0.000010745 14 1 0.000013415 0.000014277 -0.000041626 15 6 0.000135569 0.000168286 -0.000087988 16 6 0.000013649 -0.000170952 -0.000013660 17 6 0.000042797 0.000018242 0.000298679 18 1 -0.000049231 -0.000073739 0.000102171 19 1 -0.000029841 0.000069893 0.000081532 20 1 -0.000000357 0.000001433 -0.000164090 21 1 0.000159199 -0.000000757 -0.000342754 22 8 -0.000091728 0.000139192 0.000140330 23 8 -0.000012297 -0.000152012 0.000135653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342754 RMS 0.000089981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338746 RMS 0.000067828 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 --- -0.03895 0.00021 0.00088 0.00189 0.00408 Eigenvalues --- 0.01336 0.01433 0.01493 0.01590 0.02274 Eigenvalues --- 0.02362 0.02510 0.02792 0.03170 0.03469 Eigenvalues --- 0.03553 0.03984 0.04262 0.04615 0.05128 Eigenvalues --- 0.05134 0.05420 0.07103 0.07152 0.07366 Eigenvalues --- 0.07438 0.07817 0.08406 0.09131 0.09426 Eigenvalues --- 0.09472 0.09964 0.10478 0.10873 0.11675 Eigenvalues --- 0.11714 0.12622 0.14481 0.18546 0.18948 Eigenvalues --- 0.23496 0.25299 0.25725 0.26023 0.28474 Eigenvalues --- 0.29676 0.29868 0.30247 0.31294 0.31677 Eigenvalues --- 0.31946 0.32523 0.33678 0.35074 0.35092 Eigenvalues --- 0.35789 0.35865 0.37402 0.38574 0.38920 Eigenvalues --- 0.41344 0.41584 0.43668 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D76 1 0.56249 0.56209 0.17330 -0.17302 -0.15187 D73 R17 D11 D5 D44 1 0.15184 -0.12491 -0.11794 0.11785 -0.11218 RFO step: Lambda0=1.530665415D-07 Lambda=-1.36561368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03758440 RMS(Int)= 0.00152978 Iteration 2 RMS(Cart)= 0.00184934 RMS(Int)= 0.00042685 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00042685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66580 0.00005 0.00000 -0.00018 -0.00030 2.66550 R2 2.61478 -0.00015 0.00000 -0.00143 -0.00149 2.61329 R3 2.05355 -0.00001 0.00000 -0.00019 -0.00019 2.05336 R4 2.61447 -0.00011 0.00000 0.00143 0.00137 2.61585 R5 2.05358 -0.00001 0.00000 -0.00040 -0.00040 2.05317 R6 2.86227 -0.00004 0.00000 0.00085 0.00095 2.86323 R7 2.05640 -0.00001 0.00000 0.00016 0.00016 2.05656 R8 4.35931 0.00003 0.00000 -0.02813 -0.02815 4.33116 R9 2.94354 -0.00010 0.00000 -0.00080 -0.00056 2.94298 R10 2.07473 -0.00004 0.00000 -0.00039 -0.00039 2.07434 R11 2.07396 -0.00002 0.00000 -0.00009 -0.00009 2.07388 R12 2.86248 -0.00005 0.00000 -0.00111 -0.00102 2.86146 R13 2.07469 -0.00004 0.00000 0.00003 0.00003 2.07472 R14 2.07393 -0.00002 0.00000 0.00022 0.00022 2.07416 R15 2.05642 -0.00001 0.00000 0.00000 0.00000 2.05642 R16 4.35373 0.00004 0.00000 0.02268 0.02263 4.37636 R17 2.61316 -0.00008 0.00000 -0.00003 -0.00006 2.61310 R18 2.04157 -0.00001 0.00000 -0.00003 -0.00003 2.04154 R19 2.62604 0.00003 0.00000 -0.00321 -0.00327 2.62278 R20 2.04145 -0.00001 0.00000 0.00108 0.00108 2.04253 R21 2.62539 0.00007 0.00000 0.00307 0.00319 2.62858 R22 2.08052 0.00006 0.00000 0.00375 0.00375 2.08427 R23 2.07370 -0.00034 0.00000 -0.00224 -0.00224 2.07145 R24 2.69106 -0.00008 0.00000 -0.00063 -0.00076 2.69029 R25 2.69141 -0.00010 0.00000 -0.00419 -0.00421 2.68721 A1 2.06853 0.00001 0.00000 0.00146 0.00153 2.07006 A2 2.09135 0.00002 0.00000 0.00001 -0.00004 2.09132 A3 2.09666 -0.00003 0.00000 -0.00032 -0.00036 2.09630 A4 2.06887 0.00000 0.00000 -0.00178 -0.00171 2.06716 A5 2.09126 0.00002 0.00000 0.00084 0.00080 2.09206 A6 2.09650 -0.00002 0.00000 0.00115 0.00111 2.09761 A7 2.10318 -0.00003 0.00000 -0.00262 -0.00271 2.10048 A8 2.07695 0.00002 0.00000 -0.00077 -0.00088 2.07608 A9 1.70786 0.00007 0.00000 0.00355 0.00366 1.71152 A10 2.02460 0.00000 0.00000 -0.00159 -0.00149 2.02311 A11 1.63970 -0.00006 0.00000 0.00738 0.00725 1.64696 A12 1.73548 0.00000 0.00000 0.00096 0.00099 1.73646 A13 1.96897 0.00001 0.00000 0.00000 -0.00008 1.96889 A14 1.88508 -0.00002 0.00000 -0.00102 -0.00100 1.88407 A15 1.92391 0.00002 0.00000 0.00006 0.00009 1.92400 A16 1.90487 0.00000 0.00000 0.00071 0.00071 1.90558 A17 1.93757 -0.00001 0.00000 -0.00049 -0.00045 1.93712 A18 1.83795 0.00000 0.00000 0.00079 0.00078 1.83873 A19 1.96896 0.00002 0.00000 0.00002 -0.00007 1.96889 A20 1.90496 0.00000 0.00000 -0.00015 -0.00015 1.90481 A21 1.93748 -0.00001 0.00000 0.00036 0.00041 1.93788 A22 1.88485 -0.00002 0.00000 0.00114 0.00117 1.88602 A23 1.92396 0.00002 0.00000 -0.00043 -0.00040 1.92356 A24 1.83813 0.00001 0.00000 -0.00097 -0.00099 1.83715 A25 2.10251 -0.00002 0.00000 0.00378 0.00370 2.10621 A26 2.07680 0.00002 0.00000 0.00079 0.00069 2.07748 A27 1.70915 0.00007 0.00000 -0.00839 -0.00828 1.70087 A28 2.02445 0.00000 0.00000 -0.00009 0.00004 2.02449 A29 1.64092 -0.00007 0.00000 -0.00374 -0.00388 1.63704 A30 1.73529 -0.00001 0.00000 0.00174 0.00177 1.73706 A31 1.86850 0.00000 0.00000 -0.00629 -0.00626 1.86224 A32 1.54680 -0.00014 0.00000 -0.01007 -0.01012 1.53668 A33 1.81138 0.00018 0.00000 -0.00609 -0.00564 1.80575 A34 2.21396 0.00009 0.00000 0.00537 0.00548 2.21944 A35 1.90656 -0.00005 0.00000 0.00154 0.00068 1.90724 A36 2.02010 -0.00004 0.00000 0.00602 0.00635 2.02645 A37 1.86713 0.00000 0.00000 0.00647 0.00645 1.87357 A38 1.54498 -0.00013 0.00000 0.00734 0.00726 1.55224 A39 1.81131 0.00020 0.00000 -0.00499 -0.00450 1.80681 A40 2.21492 0.00008 0.00000 -0.00372 -0.00356 2.21136 A41 1.90698 -0.00006 0.00000 -0.00264 -0.00335 1.90363 A42 2.02063 -0.00004 0.00000 0.00096 0.00133 2.02196 A43 1.92110 -0.00001 0.00000 -0.00089 -0.00092 1.92018 A44 1.91587 -0.00001 0.00000 0.00176 0.00230 1.91817 A45 1.91585 -0.00001 0.00000 0.00190 0.00244 1.91830 A46 1.91613 0.00007 0.00000 -0.00343 -0.00282 1.91331 A47 1.91579 0.00007 0.00000 0.00002 0.00062 1.91641 A48 1.87864 -0.00012 0.00000 0.00068 -0.00163 1.87701 A49 1.86614 0.00012 0.00000 0.00183 -0.00131 1.86483 A50 1.86608 0.00011 0.00000 0.00240 -0.00033 1.86575 D1 0.00040 0.00000 0.00000 -0.00408 -0.00409 -0.00369 D2 -2.89604 0.00002 0.00000 -0.00520 -0.00517 -2.90121 D3 2.89643 -0.00002 0.00000 0.00109 0.00105 2.89748 D4 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D5 -0.58875 0.00000 0.00000 0.00869 0.00870 -0.58005 D6 2.98698 -0.00001 0.00000 -0.00289 -0.00294 2.98404 D7 1.14677 -0.00004 0.00000 -0.00004 -0.00017 1.14659 D8 2.79917 0.00001 0.00000 0.00345 0.00350 2.80267 D9 0.09172 0.00001 0.00000 -0.00813 -0.00814 0.08358 D10 -1.74850 -0.00003 0.00000 -0.00528 -0.00537 -1.75387 D11 0.58710 0.00001 0.00000 0.00718 0.00718 0.59427 D12 -2.98604 0.00000 0.00000 -0.00622 -0.00618 -2.99221 D13 -1.14634 0.00005 0.00000 -0.00314 -0.00303 -1.14937 D14 -2.80040 -0.00001 0.00000 0.00825 0.00821 -2.79219 D15 -0.09035 -0.00001 0.00000 -0.00515 -0.00514 -0.09549 D16 1.74935 0.00003 0.00000 -0.00207 -0.00199 1.74735 D17 -0.55525 -0.00001 0.00000 -0.01575 -0.01573 -0.57098 D18 1.55162 -0.00002 0.00000 -0.01557 -0.01557 1.53605 D19 -2.73213 -0.00001 0.00000 -0.01515 -0.01515 -2.74727 D20 3.00553 -0.00001 0.00000 -0.00294 -0.00292 3.00261 D21 -1.17078 -0.00002 0.00000 -0.00275 -0.00276 -1.17354 D22 0.82866 -0.00001 0.00000 -0.00234 -0.00234 0.82632 D23 1.21651 0.00002 0.00000 -0.00754 -0.00750 1.20902 D24 -2.95980 0.00002 0.00000 -0.00735 -0.00734 -2.96713 D25 -0.96036 0.00002 0.00000 -0.00694 -0.00692 -0.96727 D26 0.99317 -0.00004 0.00000 -0.00549 -0.00564 0.98753 D27 -3.05024 0.00000 0.00000 -0.00540 -0.00532 -3.05556 D28 -1.02215 -0.00005 0.00000 -0.00295 -0.00249 -1.02464 D29 -1.12816 -0.00001 0.00000 -0.00490 -0.00500 -1.13316 D30 1.11162 0.00003 0.00000 -0.00481 -0.00469 1.10694 D31 3.13971 -0.00003 0.00000 -0.00236 -0.00185 3.13786 D32 3.10969 0.00000 0.00000 -0.00506 -0.00527 3.10443 D33 -0.93371 0.00004 0.00000 -0.00497 -0.00495 -0.93866 D34 1.09437 -0.00002 0.00000 -0.00252 -0.00212 1.09226 D35 -0.00208 0.00000 0.00000 0.01934 0.01933 0.01725 D36 2.09323 -0.00002 0.00000 0.02068 0.02066 2.11389 D37 -2.17147 -0.00002 0.00000 0.01961 0.01961 -2.15187 D38 -2.09762 0.00002 0.00000 0.02014 0.02016 -2.07745 D39 -0.00230 0.00000 0.00000 0.02149 0.02149 0.01919 D40 2.01618 0.00000 0.00000 0.02042 0.02043 2.03661 D41 2.16732 0.00002 0.00000 0.01904 0.01905 2.18636 D42 -2.02055 0.00000 0.00000 0.02038 0.02037 -2.00018 D43 -0.00207 0.00000 0.00000 0.01932 0.01932 0.01724 D44 0.55877 0.00001 0.00000 -0.01706 -0.01709 0.54167 D45 -3.00454 0.00001 0.00000 -0.00564 -0.00567 -3.01021 D46 -1.21514 -0.00003 0.00000 -0.00562 -0.00566 -1.22080 D47 -1.54807 0.00002 0.00000 -0.01766 -0.01766 -1.56573 D48 1.17181 0.00002 0.00000 -0.00624 -0.00624 1.16557 D49 2.96122 -0.00002 0.00000 -0.00622 -0.00623 2.95499 D50 2.73556 0.00001 0.00000 -0.01691 -0.01692 2.71864 D51 -0.82775 0.00002 0.00000 -0.00549 -0.00550 -0.83325 D52 0.96166 -0.00002 0.00000 -0.00547 -0.00549 0.95617 D53 -0.99172 0.00003 0.00000 -0.00799 -0.00783 -0.99955 D54 3.05175 -0.00001 0.00000 -0.00864 -0.00871 3.04304 D55 1.02373 0.00005 0.00000 -0.01166 -0.01218 1.01154 D56 1.12937 0.00001 0.00000 -0.00631 -0.00618 1.12319 D57 -1.11034 -0.00003 0.00000 -0.00696 -0.00706 -1.11740 D58 -3.13836 0.00003 0.00000 -0.00997 -0.01053 3.13429 D59 -3.10840 0.00000 0.00000 -0.00694 -0.00672 -3.11511 D60 0.93508 -0.00004 0.00000 -0.00759 -0.00760 0.92748 D61 -1.09295 0.00002 0.00000 -0.01061 -0.01107 -1.10402 D62 -0.00085 0.00000 0.00000 0.00790 0.00789 0.00704 D63 -1.76846 0.00014 0.00000 -0.00551 -0.00546 -1.77392 D64 1.94952 0.00020 0.00000 0.00411 0.00430 1.95382 D65 1.76986 -0.00015 0.00000 -0.00823 -0.00828 1.76158 D66 0.00226 -0.00001 0.00000 -0.02164 -0.02163 -0.01937 D67 -2.56296 0.00005 0.00000 -0.01202 -0.01187 -2.57482 D68 -1.95179 -0.00018 0.00000 0.01736 0.01719 -1.93460 D69 2.56379 -0.00005 0.00000 0.00395 0.00384 2.56764 D70 -0.00142 0.00001 0.00000 0.01358 0.01360 0.01218 D71 -1.97163 -0.00013 0.00000 -0.08070 -0.08053 -2.05216 D72 0.01670 -0.00007 0.00000 -0.09020 -0.09012 -0.07342 D73 2.64976 -0.00005 0.00000 -0.06781 -0.06785 2.58191 D74 1.97246 0.00012 0.00000 0.07254 0.07243 2.04489 D75 -0.01445 0.00005 0.00000 0.06872 0.06870 0.05425 D76 -2.65090 0.00005 0.00000 0.07871 0.07886 -2.57204 D77 -2.10989 0.00018 0.00000 0.12743 0.12776 -1.98212 D78 2.05930 0.00015 0.00000 0.12960 0.12924 2.18854 D79 -0.02533 0.00010 0.00000 0.13112 0.13105 0.10572 D80 2.10906 -0.00017 0.00000 -0.11946 -0.11978 1.98927 D81 -2.06037 -0.00014 0.00000 -0.11934 -0.11897 -2.17934 D82 0.02448 -0.00009 0.00000 -0.12307 -0.12298 -0.09850 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.282546 0.001800 NO RMS Displacement 0.037483 0.001200 NO Predicted change in Energy=-7.775508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758040 -0.706383 1.524539 2 6 0 -0.751838 0.704124 1.522040 3 6 0 -1.083039 1.362729 0.350424 4 6 0 -2.115978 0.777547 -0.591008 5 6 0 -2.115102 -0.779806 -0.595587 6 6 0 -1.098499 -1.369054 0.359485 7 1 0 -0.946067 2.440959 0.295420 8 1 0 -0.279571 1.244550 2.337740 9 1 0 -0.290247 -1.247392 2.342562 10 1 0 -3.103869 1.136725 -0.274794 11 1 0 -1.973524 1.173695 -1.604499 12 1 0 -3.108898 -1.141165 -0.300365 13 1 0 -1.954756 -1.170663 -1.608621 14 1 0 -0.963652 -2.447586 0.306704 15 6 0 0.715629 -0.693317 -0.911566 16 6 0 0.706306 0.689444 -0.913683 17 6 0 2.551154 0.009061 0.200116 18 1 0 0.364389 -1.349533 -1.694596 19 1 0 0.359324 1.331872 -1.710648 20 1 0 3.531492 0.007316 -0.305278 21 1 0 2.689576 0.014311 1.287495 22 8 0 1.807048 -1.143047 -0.181601 23 8 0 1.804183 1.152423 -0.195944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410523 0.000000 3 C 2.401123 1.384246 0.000000 4 C 2.919175 2.516195 1.515155 0.000000 5 C 2.518321 2.923162 2.559404 1.557360 0.000000 6 C 1.382894 2.402035 2.731841 2.558631 1.514218 7 H 3.384058 2.135162 1.088287 2.218420 3.540320 8 H 2.167110 1.086491 2.146846 3.488272 4.008940 9 H 1.086592 2.166734 3.377849 4.004935 3.490194 10 H 3.483900 2.991288 2.127377 1.097693 2.180289 11 H 3.847463 3.389433 2.156484 1.097447 2.203205 12 H 3.007631 3.504566 3.285897 2.179867 1.097893 13 H 3.385909 3.842249 3.319010 2.203872 1.097596 14 H 2.134756 3.384550 3.812436 3.540513 2.218436 15 C 2.847187 3.166818 3.009178 3.206898 2.849624 16 C 3.168212 2.838863 2.291950 2.842036 3.196908 17 C 3.635480 3.624962 3.881026 4.795682 4.798895 18 H 3.469339 3.976206 3.692359 3.448854 2.771332 19 H 3.983644 3.475488 2.515826 2.772722 3.438797 20 H 4.717804 4.708668 4.853966 5.706910 5.708578 21 H 3.530105 3.517696 4.114481 5.215807 5.221259 22 O 3.111473 3.586409 3.861938 4.387075 3.960630 23 O 3.602806 3.112183 2.945980 3.957811 4.387940 6 7 8 9 10 6 C 0.000000 7 H 3.813599 0.000000 8 H 3.378618 2.459000 0.000000 9 H 2.144917 4.269054 2.491969 0.000000 10 H 3.271505 2.585011 3.848846 4.522282 0.000000 11 H 3.329935 2.504260 4.291357 4.926903 1.745613 12 H 2.128154 4.226632 4.544923 3.865377 2.278039 13 H 2.155452 4.205549 4.920697 4.288161 2.902343 14 H 1.088211 4.888590 4.269068 2.457368 4.214968 15 C 2.315869 3.747231 3.912000 3.450817 4.282884 16 C 3.019220 2.694452 3.442651 3.917599 3.889174 17 C 3.904429 4.260724 3.756178 3.773898 5.785884 18 H 2.521839 4.477197 4.837735 4.091164 4.497347 19 H 3.702120 2.637884 4.099421 4.847995 3.754127 20 H 4.875769 5.131471 4.800052 4.815707 6.730863 21 H 4.138165 4.482268 3.381173 3.403587 6.104471 22 O 2.964129 4.544479 4.049898 3.283433 5.415086 23 O 3.884831 3.076628 3.281779 4.073053 4.908711 11 12 13 14 15 11 H 0.000000 12 H 2.889363 0.000000 13 H 2.344437 1.744835 0.000000 14 H 4.217371 2.584057 2.506251 0.000000 15 C 3.346256 3.898864 2.800839 2.716915 0.000000 16 C 2.809486 4.275871 3.320269 3.757534 1.382794 17 C 5.008564 5.797386 4.996649 4.289561 2.257947 18 H 3.441022 3.748469 2.327621 2.640950 1.080335 19 H 2.340612 4.487023 3.409994 4.483779 2.206100 20 H 5.775259 6.738977 5.760665 5.158235 2.964382 21 H 5.608234 6.121987 5.600131 4.513198 3.038598 22 O 4.656678 4.917381 4.023471 3.101135 1.387913 23 O 4.031817 5.423082 4.639182 4.568767 2.259165 16 17 18 19 20 16 C 0.000000 17 C 2.259852 0.000000 18 H 2.210013 3.196506 0.000000 19 H 1.080862 3.194521 2.681457 0.000000 20 H 2.969366 1.102946 3.715076 3.713780 0.000000 21 H 3.038807 1.096167 4.019879 4.019316 1.801610 22 O 2.259557 1.423641 2.100728 3.249479 2.076617 23 O 1.390983 1.422008 3.252499 2.100987 2.075289 21 22 23 21 H 0.000000 22 O 2.067988 0.000000 23 O 2.068770 2.295517 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 0.815331 0.717852 1.464908 2 6 0 0.803431 -0.692574 1.476385 3 6 0 1.084214 -1.363788 0.298773 4 6 0 2.080430 -0.792145 -0.689394 5 6 0 2.085555 0.765082 -0.709085 6 6 0 1.110880 1.367863 0.280622 7 1 0 0.940841 -2.441887 0.259857 8 1 0 0.362498 -1.223111 2.315772 9 1 0 0.383260 1.268692 2.295914 10 1 0 3.078901 -1.152591 -0.409994 11 1 0 1.895408 -1.197338 -1.692378 12 1 0 3.091936 1.124907 -0.457908 13 1 0 1.885802 1.146933 -1.718543 14 1 0 0.978288 2.446420 0.222860 15 6 0 -0.755984 0.687929 -0.909233 16 6 0 -0.752248 -0.694816 -0.898274 17 6 0 -2.547679 0.004226 0.282700 18 1 0 -0.434193 1.335090 -1.712201 19 1 0 -0.440435 -1.346341 -1.702358 20 1 0 -3.547697 0.005418 -0.182544 21 1 0 -2.641897 0.009975 1.374795 22 8 0 -1.815099 1.149374 -0.140048 23 8 0 -1.821937 -1.146119 -0.132163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400046 0.9983159 0.9292726 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7204818652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004516 -0.000582 0.001726 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508203002 A.U. after 12 cycles NFock= 12 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 -0.000128948 -0.000076829 0.000101905 2 6 -0.000044742 0.000211877 -0.000316516 3 6 -0.000218266 -0.000039054 0.000344403 4 6 0.000368188 -0.000039839 -0.000081455 5 6 -0.000003075 0.000099235 -0.000049027 6 6 0.000231034 -0.000133993 -0.000129535 7 1 0.000110544 -0.000028063 -0.000054885 8 1 0.000152914 -0.000009062 -0.000064990 9 1 0.000089191 -0.000002416 -0.000047982 10 1 -0.000018876 0.000017237 0.000039189 11 1 0.000003916 -0.000016482 -0.000007846 12 1 0.000020307 -0.000023298 0.000025640 13 1 0.000009962 0.000020441 0.000010469 14 1 -0.000057603 -0.000008916 0.000051424 15 6 -0.000726939 -0.000056839 -0.000249242 16 6 0.000496325 0.000084278 -0.000826007 17 6 0.000056926 -0.000220024 0.000169350 18 1 -0.000084799 0.000042940 -0.000019274 19 1 -0.000260620 0.000003618 0.000154808 20 1 -0.000174265 -0.000035782 -0.000274575 21 1 -0.000068349 0.000029182 -0.000220221 22 8 0.000562845 -0.000324458 0.000702908 23 8 -0.000315671 0.000506246 0.000741459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826007 RMS 0.000251107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633449 RMS 0.000108545 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 --- -0.03895 -0.00034 0.00041 0.00203 0.00408 Eigenvalues --- 0.01336 0.01433 0.01493 0.01592 0.02274 Eigenvalues --- 0.02362 0.02510 0.02792 0.03172 0.03467 Eigenvalues --- 0.03552 0.03984 0.04262 0.04615 0.05128 Eigenvalues --- 0.05134 0.05420 0.07104 0.07153 0.07366 Eigenvalues --- 0.07439 0.07815 0.08406 0.09130 0.09407 Eigenvalues --- 0.09468 0.09953 0.10477 0.10869 0.11676 Eigenvalues --- 0.11717 0.12606 0.14480 0.18535 0.18941 Eigenvalues --- 0.23387 0.25298 0.25723 0.25911 0.28473 Eigenvalues --- 0.29579 0.29773 0.30246 0.31293 0.31676 Eigenvalues --- 0.31909 0.32521 0.33676 0.35073 0.35091 Eigenvalues --- 0.35789 0.35865 0.37332 0.38573 0.38907 Eigenvalues --- 0.41340 0.41532 0.43666 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D76 1 -0.56245 -0.56198 0.17360 -0.17336 0.15221 D73 R17 D5 D11 D44 1 -0.15133 0.12471 -0.11802 0.11783 0.11232 RFO step: Lambda0=3.398282621D-09 Lambda=-6.36669799D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06231582 RMS(Int)= 0.02441279 Iteration 2 RMS(Cart)= 0.03257161 RMS(Int)= 0.00329861 Iteration 3 RMS(Cart)= 0.00148143 RMS(Int)= 0.00302340 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00302340 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00302340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66550 0.00016 0.00000 -0.00048 -0.00108 2.66442 R2 2.61329 0.00002 0.00000 0.00667 0.00635 2.61964 R3 2.05336 0.00000 0.00000 -0.00131 -0.00131 2.05205 R4 2.61585 -0.00027 0.00000 -0.00869 -0.00895 2.60689 R5 2.05317 0.00001 0.00000 -0.00013 -0.00013 2.05304 R6 2.86323 -0.00015 0.00000 -0.00558 -0.00497 2.85826 R7 2.05656 -0.00001 0.00000 -0.00040 -0.00040 2.05616 R8 4.33116 -0.00027 0.00000 0.10181 0.10131 4.43247 R9 2.94298 0.00001 0.00000 -0.00052 0.00120 2.94419 R10 2.07434 0.00003 0.00000 0.00137 0.00137 2.07571 R11 2.07388 0.00000 0.00000 0.00048 0.00048 2.07435 R12 2.86146 -0.00001 0.00000 0.00434 0.00507 2.86652 R13 2.07472 0.00000 0.00000 -0.00114 -0.00114 2.07357 R14 2.07416 -0.00002 0.00000 -0.00007 -0.00007 2.07409 R15 2.05642 0.00000 0.00000 0.00070 0.00070 2.05712 R16 4.37636 -0.00027 0.00000 -0.13551 -0.13566 4.24069 R17 2.61310 0.00019 0.00000 0.00124 0.00106 2.61416 R18 2.04154 0.00002 0.00000 0.00389 0.00389 2.04543 R19 2.62278 0.00063 0.00000 0.02178 0.02314 2.64591 R20 2.04253 -0.00003 0.00000 -0.00161 -0.00161 2.04092 R21 2.62858 0.00013 0.00000 -0.01090 -0.01163 2.61695 R22 2.08427 -0.00003 0.00000 0.00863 0.00863 2.09289 R23 2.07145 -0.00023 0.00000 -0.00621 -0.00621 2.06524 R24 2.69029 -0.00007 0.00000 -0.01396 -0.01390 2.67639 R25 2.68721 0.00023 0.00000 0.00547 0.00387 2.69108 A1 2.07006 -0.00003 0.00000 -0.00742 -0.00699 2.06306 A2 2.09132 0.00004 0.00000 0.00181 0.00149 2.09281 A3 2.09630 -0.00001 0.00000 0.00248 0.00223 2.09852 A4 2.06716 0.00006 0.00000 0.00718 0.00772 2.07488 A5 2.09206 -0.00002 0.00000 -0.00238 -0.00274 2.08932 A6 2.09761 -0.00005 0.00000 -0.00236 -0.00264 2.09497 A7 2.10048 0.00003 0.00000 0.01421 0.01312 2.11360 A8 2.07608 0.00000 0.00000 0.00412 0.00300 2.07908 A9 1.71152 -0.00003 0.00000 -0.03614 -0.03535 1.67617 A10 2.02311 0.00003 0.00000 0.00505 0.00559 2.02870 A11 1.64696 -0.00005 0.00000 -0.01456 -0.01539 1.63156 A12 1.73646 -0.00005 0.00000 -0.00257 -0.00226 1.73420 A13 1.96889 0.00007 0.00000 0.00073 0.00024 1.96913 A14 1.88407 -0.00005 0.00000 0.00253 0.00270 1.88677 A15 1.92400 0.00000 0.00000 0.00023 0.00036 1.92436 A16 1.90558 -0.00002 0.00000 -0.00215 -0.00210 1.90347 A17 1.93712 -0.00002 0.00000 0.00153 0.00178 1.93889 A18 1.83873 0.00002 0.00000 -0.00314 -0.00322 1.83551 A19 1.96889 -0.00001 0.00000 -0.00070 -0.00105 1.96784 A20 1.90481 0.00001 0.00000 0.00320 0.00320 1.90801 A21 1.93788 0.00001 0.00000 -0.00184 -0.00164 1.93625 A22 1.88602 -0.00002 0.00000 -0.00131 -0.00122 1.88480 A23 1.92356 0.00000 0.00000 -0.00212 -0.00200 1.92156 A24 1.83715 0.00001 0.00000 0.00313 0.00308 1.84022 A25 2.10621 -0.00004 0.00000 -0.00787 -0.00884 2.09737 A26 2.07748 0.00001 0.00000 -0.00520 -0.00596 2.07153 A27 1.70087 -0.00005 0.00000 0.01637 0.01714 1.71802 A28 2.02449 0.00004 0.00000 -0.00556 -0.00504 2.01945 A29 1.63704 -0.00004 0.00000 0.02502 0.02426 1.66130 A30 1.73706 0.00005 0.00000 0.00394 0.00414 1.74120 A31 1.86224 0.00003 0.00000 0.03169 0.03145 1.89369 A32 1.53668 0.00002 0.00000 0.03723 0.03719 1.57386 A33 1.80575 -0.00010 0.00000 -0.01676 -0.01269 1.79306 A34 2.21944 -0.00004 0.00000 -0.01771 -0.01793 2.20150 A35 1.90724 -0.00001 0.00000 -0.01553 -0.02044 1.88680 A36 2.02645 0.00008 0.00000 0.00333 0.00519 2.03164 A37 1.87357 -0.00002 0.00000 -0.02992 -0.02954 1.84404 A38 1.55224 -0.00004 0.00000 -0.04229 -0.04176 1.51048 A39 1.80681 -0.00027 0.00000 -0.03587 -0.03278 1.77403 A40 2.21136 0.00002 0.00000 0.02633 0.02529 2.23665 A41 1.90363 0.00011 0.00000 0.00780 0.00043 1.90407 A42 2.02196 0.00004 0.00000 0.02832 0.02905 2.05101 A43 1.92018 0.00019 0.00000 0.00530 0.00504 1.92521 A44 1.91817 -0.00015 0.00000 0.00527 0.00874 1.92692 A45 1.91830 -0.00014 0.00000 0.00476 0.00838 1.92667 A46 1.91331 -0.00012 0.00000 0.00394 0.00862 1.92193 A47 1.91641 -0.00013 0.00000 -0.01418 -0.00949 1.90692 A48 1.87701 0.00035 0.00000 -0.00536 -0.02205 1.85496 A49 1.86483 -0.00026 0.00000 -0.01045 -0.02841 1.83642 A50 1.86575 -0.00020 0.00000 -0.01637 -0.03859 1.82716 D1 -0.00369 0.00004 0.00000 0.03000 0.03000 0.02631 D2 -2.90121 0.00007 0.00000 0.01919 0.01944 -2.88177 D3 2.89748 -0.00001 0.00000 0.01585 0.01564 2.91312 D4 -0.00004 0.00001 0.00000 0.00504 0.00508 0.00504 D5 -0.58005 0.00005 0.00000 -0.03032 -0.03025 -0.61030 D6 2.98404 0.00000 0.00000 0.02086 0.02057 3.00461 D7 1.14659 -0.00003 0.00000 0.00771 0.00699 1.15358 D8 2.80267 0.00010 0.00000 -0.01604 -0.01573 2.78694 D9 0.08358 0.00005 0.00000 0.03515 0.03509 0.11867 D10 -1.75387 0.00002 0.00000 0.02199 0.02150 -1.73236 D11 0.59427 -0.00011 0.00000 -0.03951 -0.03969 0.55459 D12 -2.99221 0.00003 0.00000 0.02060 0.02094 -2.97128 D13 -1.14937 -0.00005 0.00000 -0.00338 -0.00237 -1.15174 D14 -2.79219 -0.00014 0.00000 -0.02866 -0.02911 -2.82129 D15 -0.09549 0.00000 0.00000 0.03145 0.03152 -0.06398 D16 1.74735 -0.00007 0.00000 0.00747 0.00821 1.75556 D17 -0.57098 0.00009 0.00000 0.05172 0.05200 -0.51898 D18 1.53605 0.00007 0.00000 0.05122 0.05135 1.58740 D19 -2.74727 0.00006 0.00000 0.04900 0.04921 -2.69807 D20 3.00261 -0.00004 0.00000 -0.00632 -0.00626 2.99636 D21 -1.17354 -0.00006 0.00000 -0.00683 -0.00690 -1.18044 D22 0.82632 -0.00006 0.00000 -0.00904 -0.00905 0.81727 D23 1.20902 0.00004 0.00000 0.00313 0.00324 1.21226 D24 -2.96713 0.00001 0.00000 0.00263 0.00259 -2.96454 D25 -0.96727 0.00001 0.00000 0.00041 0.00045 -0.96682 D26 0.98753 0.00001 0.00000 0.02181 0.02065 1.00818 D27 -3.05556 0.00001 0.00000 0.02710 0.02747 -3.02809 D28 -1.02464 0.00002 0.00000 0.04187 0.04545 -0.97919 D29 -1.13316 0.00000 0.00000 0.01671 0.01569 -1.11747 D30 1.10694 0.00000 0.00000 0.02200 0.02252 1.12945 D31 3.13786 0.00000 0.00000 0.03677 0.04049 -3.10484 D32 3.10443 -0.00001 0.00000 0.01527 0.01374 3.11817 D33 -0.93866 -0.00001 0.00000 0.02056 0.02056 -0.91810 D34 1.09226 -0.00001 0.00000 0.03532 0.03854 1.13079 D35 0.01725 -0.00003 0.00000 -0.05086 -0.05081 -0.03356 D36 2.11389 -0.00005 0.00000 -0.05076 -0.05083 2.06306 D37 -2.15187 -0.00003 0.00000 -0.04611 -0.04613 -2.19800 D38 -2.07745 0.00001 0.00000 -0.05305 -0.05292 -2.13037 D39 0.01919 -0.00001 0.00000 -0.05295 -0.05294 -0.03376 D40 2.03661 0.00001 0.00000 -0.04830 -0.04824 1.98837 D41 2.18636 0.00001 0.00000 -0.04883 -0.04878 2.13759 D42 -2.00018 -0.00001 0.00000 -0.04873 -0.04880 -2.04899 D43 0.01724 0.00001 0.00000 -0.04409 -0.04410 -0.02686 D44 0.54167 -0.00006 0.00000 0.04302 0.04285 0.58453 D45 -3.01021 -0.00002 0.00000 -0.00657 -0.00669 -3.01690 D46 -1.22080 0.00003 0.00000 0.00975 0.00951 -1.21129 D47 -1.56573 -0.00006 0.00000 0.04034 0.04034 -1.52539 D48 1.16557 -0.00002 0.00000 -0.00926 -0.00921 1.15637 D49 2.95499 0.00003 0.00000 0.00707 0.00699 2.96198 D50 2.71864 -0.00006 0.00000 0.03846 0.03841 2.75705 D51 -0.83325 -0.00002 0.00000 -0.01113 -0.01114 -0.84438 D52 0.95617 0.00003 0.00000 0.00519 0.00506 0.96123 D53 -0.99955 0.00001 0.00000 0.01289 0.01413 -0.98543 D54 3.04304 0.00004 0.00000 0.01231 0.01151 3.05455 D55 1.01154 -0.00003 0.00000 0.00091 -0.00197 1.00957 D56 1.12319 -0.00004 0.00000 0.01232 0.01327 1.13646 D57 -1.11740 -0.00001 0.00000 0.01174 0.01065 -1.10675 D58 3.13429 -0.00009 0.00000 0.00034 -0.00284 3.13145 D59 -3.11511 0.00001 0.00000 0.01282 0.01442 -3.10069 D60 0.92748 0.00003 0.00000 0.01224 0.01180 0.93928 D61 -1.10402 -0.00004 0.00000 0.00083 -0.00168 -1.10570 D62 0.00704 0.00002 0.00000 -0.02015 -0.02013 -0.01309 D63 -1.77392 0.00007 0.00000 0.04855 0.04902 -1.72489 D64 1.95382 -0.00025 0.00000 -0.07284 -0.07161 1.88221 D65 1.76158 0.00006 0.00000 0.04773 0.04707 1.80866 D66 -0.01937 0.00012 0.00000 0.11643 0.11623 0.09686 D67 -2.57482 -0.00021 0.00000 -0.00496 -0.00440 -2.57923 D68 -1.93460 0.00013 0.00000 -0.00928 -0.01110 -1.94569 D69 2.56764 0.00018 0.00000 0.05942 0.05806 2.62569 D70 0.01218 -0.00014 0.00000 -0.06198 -0.06257 -0.05039 D71 -2.05216 0.00006 0.00000 -0.18007 -0.17822 -2.23038 D72 -0.07342 0.00004 0.00000 -0.15857 -0.15695 -0.23038 D73 2.58191 0.00006 0.00000 -0.21518 -0.21588 2.36603 D74 2.04489 0.00008 0.00000 0.20808 0.20508 2.24997 D75 0.05425 0.00018 0.00000 0.25629 0.25354 0.30779 D76 -2.57204 -0.00009 0.00000 0.14941 0.14758 -2.42446 D77 -1.98212 0.00013 0.00000 0.30863 0.31092 -1.67121 D78 2.18854 0.00008 0.00000 0.29621 0.29333 2.48188 D79 0.10572 0.00009 0.00000 0.31418 0.31275 0.41848 D80 1.98927 -0.00024 0.00000 -0.34502 -0.34708 1.64220 D81 -2.17934 -0.00018 0.00000 -0.34448 -0.34160 -2.52094 D82 -0.09850 -0.00018 0.00000 -0.35089 -0.34915 -0.44764 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.619253 0.001800 NO RMS Displacement 0.090854 0.001200 NO Predicted change in Energy=-6.072796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805135 -0.693862 1.536938 2 6 0 -0.821202 0.715995 1.535248 3 6 0 -1.146964 1.377234 0.369193 4 6 0 -2.118419 0.778237 -0.623385 5 6 0 -2.105687 -0.779692 -0.616551 6 6 0 -1.088343 -1.353733 0.351162 7 1 0 -1.006775 2.454860 0.314641 8 1 0 -0.374906 1.260539 2.362656 9 1 0 -0.351825 -1.229192 2.365854 10 1 0 -3.127291 1.129843 -0.368291 11 1 0 -1.923556 1.170426 -1.629946 12 1 0 -3.096830 -1.149574 -0.325240 13 1 0 -1.931295 -1.174946 -1.625509 14 1 0 -0.952579 -2.432966 0.308375 15 6 0 0.705193 -0.697546 -0.827197 16 6 0 0.738838 0.685322 -0.841867 17 6 0 2.604628 -0.019269 0.142092 18 1 0 0.404916 -1.337464 -1.646904 19 1 0 0.402076 1.352633 -1.621421 20 1 0 3.421284 -0.014418 -0.605993 21 1 0 3.017270 -0.017207 1.154074 22 8 0 1.772658 -1.150475 -0.042458 23 8 0 1.769963 1.122064 -0.027132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409949 0.000000 3 C 2.402065 1.379509 0.000000 4 C 2.925540 2.519195 1.512525 0.000000 5 C 2.517204 2.918427 2.557962 1.557996 0.000000 6 C 1.386254 2.399416 2.731656 2.560487 1.516898 7 H 3.383654 2.132597 1.088075 2.219620 3.540770 8 H 2.164854 1.086422 2.140932 3.491260 4.004225 9 H 1.085896 2.166558 3.378219 4.010758 3.488957 10 H 3.514001 3.018738 2.127623 1.098418 2.179823 11 H 3.841300 3.382329 2.154628 1.097701 2.205244 12 H 2.987849 3.481414 3.266339 2.182346 1.097287 13 H 3.391275 3.846862 3.332811 2.203222 1.097559 14 H 2.134383 3.382075 3.815640 3.541071 2.217760 15 C 2.805395 3.147876 3.027631 3.192532 2.819959 16 C 3.153524 2.843473 2.345561 2.867104 3.207547 17 C 3.745284 3.770651 4.009519 4.850685 4.831237 18 H 3.466308 3.980722 3.720560 3.448332 2.770535 19 H 3.952307 3.444746 2.522434 2.771082 3.441722 20 H 4.787109 4.808024 4.874071 5.596151 5.579709 21 H 3.900670 3.926416 4.461093 5.492485 5.473681 22 O 3.057450 3.563842 3.883679 4.381539 3.938098 23 O 3.517817 3.052877 2.954768 3.948829 4.357150 6 7 8 9 10 6 C 0.000000 7 H 3.809642 0.000000 8 H 3.374836 2.453575 0.000000 9 H 2.148709 4.267162 2.489840 0.000000 10 H 3.292882 2.592037 3.879533 4.554537 0.000000 11 H 3.315683 2.504332 4.283377 4.918834 1.744247 12 H 2.129136 4.215415 4.521316 3.844916 2.280027 13 H 2.156331 4.218342 4.925383 4.292860 2.884970 14 H 1.088580 4.888131 4.265649 2.458292 4.228576 15 C 2.244078 3.764611 3.895623 3.405219 4.270583 16 C 2.986580 2.741521 3.440969 3.891579 3.920310 17 C 3.932244 4.381018 3.930196 3.892255 5.868206 18 H 2.494465 4.496916 4.840900 4.084924 4.494323 19 H 3.665632 2.635925 4.060179 4.809631 3.751853 20 H 4.800692 5.152922 4.984923 4.954180 6.652042 21 H 4.391701 4.796738 3.821016 3.779964 6.433424 22 O 2.895095 4.566312 4.026114 3.212412 5.414380 23 O 3.800342 3.098940 3.214146 3.969481 4.909129 11 12 13 14 15 11 H 0.000000 12 H 2.908819 0.000000 13 H 2.345388 1.746372 0.000000 14 H 4.205273 2.578056 2.506075 0.000000 15 C 3.323259 3.861563 2.795762 2.655074 0.000000 16 C 2.818642 4.283235 3.347283 3.729300 1.383355 17 C 5.005991 5.831176 5.003459 4.302012 2.237730 18 H 3.422219 3.747575 2.341955 2.620312 1.082396 19 H 2.332774 4.492601 3.439955 4.459817 2.219438 20 H 5.569529 6.622175 5.571026 5.080956 2.809402 21 H 5.794222 6.391623 5.792645 4.723432 3.119935 22 O 4.644212 4.877691 4.028141 3.032290 1.400158 23 O 4.026592 5.379115 4.640084 4.490328 2.254955 16 17 18 19 20 16 C 0.000000 17 C 2.223914 0.000000 18 H 2.202556 3.126800 0.000000 19 H 1.080008 3.137408 2.690220 0.000000 20 H 2.782227 1.107511 3.454333 3.466344 0.000000 21 H 3.109434 1.092880 4.051290 4.052046 1.805844 22 O 2.253440 1.416284 2.116585 3.261468 2.079943 23 O 1.384830 1.424058 3.245966 2.113300 2.086512 21 22 23 21 H 0.000000 22 O 2.065199 0.000000 23 O 2.061301 2.272593 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 0.815240 0.663538 1.483140 2 6 0 0.849269 -0.745447 1.443673 3 6 0 1.154819 -1.371477 0.252972 4 6 0 2.093962 -0.733699 -0.746520 5 6 0 2.061502 0.823204 -0.698064 6 6 0 1.060895 1.357993 0.308795 7 1 0 1.027113 -2.449087 0.173258 8 1 0 0.430347 -1.317423 2.266875 9 1 0 0.375550 1.170836 2.336658 10 1 0 3.113183 -1.078304 -0.525254 11 1 0 1.879552 -1.101958 -1.758133 12 1 0 3.054671 1.198589 -0.421044 13 1 0 1.857437 1.242385 -1.691685 14 1 0 0.910349 2.436058 0.297933 15 6 0 -0.752413 0.708907 -0.842939 16 6 0 -0.768740 -0.673429 -0.893462 17 6 0 -2.618740 -0.019954 0.153564 18 1 0 -0.480483 1.374054 -1.652392 19 1 0 -0.442658 -1.315507 -1.698338 20 1 0 -3.453329 -0.016156 -0.574466 21 1 0 -3.006434 -0.054067 1.174796 22 8 0 -1.806052 1.126758 -0.020938 23 8 0 -1.773955 -1.145162 -0.065957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9666997 0.9964357 0.9245191 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4882219764 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.017912 -0.000695 -0.007306 Ang= -2.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.507901649 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.000042429 -0.000416793 -0.000897179 2 6 -0.000321660 -0.000320394 0.001696674 3 6 0.001134582 0.000716011 -0.001583496 4 6 -0.000848466 -0.000495167 0.000008564 5 6 0.001126333 0.000232678 -0.000080758 6 6 -0.000830499 0.000235044 0.000866817 7 1 -0.000586302 0.000107386 0.000217284 8 1 0.000006993 -0.000001609 -0.000026388 9 1 0.000289838 0.000026829 -0.000063069 10 1 0.000188965 0.000030566 -0.000050921 11 1 0.000152016 -0.000111046 0.000120284 12 1 -0.000013211 0.000029962 0.000191787 13 1 -0.000077498 0.000092596 0.000035622 14 1 0.000351773 0.000105221 -0.000287822 15 6 0.002188096 -0.001742899 -0.001893000 16 6 -0.006029966 0.001473705 0.000242255 17 6 -0.001317920 0.001530775 0.002032737 18 1 -0.000528826 -0.000135016 0.000315656 19 1 0.000358536 -0.000181763 -0.000501450 20 1 -0.001838428 0.000434437 -0.000016175 21 1 -0.000686382 -0.000532594 0.000298354 22 8 0.000463493 -0.002070960 -0.000144809 23 8 0.006776104 0.000993031 -0.000480967 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776104 RMS 0.001362590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003767897 RMS 0.000563780 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 --- -0.03893 0.00041 0.00119 0.00273 0.00428 Eigenvalues --- 0.01335 0.01433 0.01493 0.01592 0.02273 Eigenvalues --- 0.02365 0.02509 0.02791 0.03171 0.03484 Eigenvalues --- 0.03556 0.03984 0.04262 0.04610 0.05125 Eigenvalues --- 0.05132 0.05416 0.07102 0.07151 0.07365 Eigenvalues --- 0.07438 0.07815 0.08405 0.09124 0.09321 Eigenvalues --- 0.09466 0.09906 0.10477 0.10862 0.11673 Eigenvalues --- 0.11717 0.12511 0.14470 0.18466 0.18912 Eigenvalues --- 0.22797 0.25270 0.25344 0.25720 0.28471 Eigenvalues --- 0.28610 0.29731 0.30242 0.31288 0.31676 Eigenvalues --- 0.31712 0.32524 0.33677 0.35070 0.35088 Eigenvalues --- 0.35788 0.35864 0.36944 0.38570 0.38851 Eigenvalues --- 0.41321 0.41343 0.43660 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D73 1 0.56535 0.55926 0.17448 -0.17264 0.15643 D76 R17 D5 D11 D44 1 -0.15221 -0.12402 0.11812 -0.11786 -0.11224 RFO step: Lambda0=8.859371363D-06 Lambda=-1.18230353D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04279572 RMS(Int)= 0.00206129 Iteration 2 RMS(Cart)= 0.00249670 RMS(Int)= 0.00068980 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00068980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66442 0.00039 0.00000 0.00194 0.00179 2.66621 R2 2.61964 -0.00044 0.00000 -0.00615 -0.00625 2.61339 R3 2.05205 0.00006 0.00000 0.00085 0.00085 2.05290 R4 2.60689 0.00138 0.00000 0.00716 0.00712 2.61401 R5 2.05304 -0.00002 0.00000 -0.00019 -0.00019 2.05285 R6 2.85826 0.00019 0.00000 0.00342 0.00354 2.86180 R7 2.05616 0.00002 0.00000 0.00036 0.00036 2.05652 R8 4.43247 -0.00028 0.00000 -0.08137 -0.08151 4.35096 R9 2.94419 -0.00013 0.00000 -0.00238 -0.00197 2.94221 R10 2.07571 -0.00018 0.00000 -0.00122 -0.00122 2.07449 R11 2.07435 -0.00012 0.00000 -0.00028 -0.00028 2.07408 R12 2.86652 -0.00044 0.00000 -0.00518 -0.00499 2.86153 R13 2.07357 0.00005 0.00000 0.00112 0.00112 2.07469 R14 2.07409 -0.00008 0.00000 -0.00031 -0.00031 2.07377 R15 2.05712 -0.00005 0.00000 -0.00067 -0.00067 2.05644 R16 4.24069 -0.00039 0.00000 0.09980 0.09978 4.34048 R17 2.61416 0.00187 0.00000 0.00135 0.00141 2.61557 R18 2.04543 -0.00001 0.00000 -0.00271 -0.00271 2.04273 R19 2.64591 0.00021 0.00000 -0.01436 -0.01385 2.63207 R20 2.04092 0.00014 0.00000 0.00149 0.00149 2.04241 R21 2.61695 0.00377 0.00000 0.01840 0.01808 2.63503 R22 2.09289 -0.00134 0.00000 -0.00592 -0.00592 2.08697 R23 2.06524 0.00001 0.00000 0.00214 0.00214 2.06738 R24 2.67639 0.00070 0.00000 0.01134 0.01142 2.68781 R25 2.69108 -0.00145 0.00000 -0.00701 -0.00758 2.68350 A1 2.06306 0.00033 0.00000 0.00561 0.00570 2.06877 A2 2.09281 -0.00017 0.00000 -0.00211 -0.00217 2.09063 A3 2.09852 -0.00014 0.00000 -0.00168 -0.00174 2.09678 A4 2.07488 -0.00031 0.00000 -0.00602 -0.00589 2.06898 A5 2.08932 0.00017 0.00000 0.00190 0.00177 2.09110 A6 2.09497 0.00011 0.00000 0.00134 0.00124 2.09622 A7 2.11360 -0.00033 0.00000 -0.00665 -0.00703 2.10657 A8 2.07908 0.00011 0.00000 -0.00142 -0.00184 2.07724 A9 1.67617 0.00004 0.00000 0.02236 0.02255 1.69872 A10 2.02870 0.00014 0.00000 -0.00526 -0.00521 2.02349 A11 1.63156 -0.00009 0.00000 0.00907 0.00891 1.64047 A12 1.73420 0.00024 0.00000 0.00373 0.00381 1.73802 A13 1.96913 -0.00005 0.00000 0.00013 0.00005 1.96918 A14 1.88677 -0.00001 0.00000 -0.00068 -0.00067 1.88610 A15 1.92436 -0.00004 0.00000 -0.00213 -0.00210 1.92226 A16 1.90347 0.00005 0.00000 0.00229 0.00231 1.90578 A17 1.93889 0.00002 0.00000 -0.00152 -0.00150 1.93739 A18 1.83551 0.00003 0.00000 0.00215 0.00214 1.83766 A19 1.96784 0.00047 0.00000 0.00170 0.00170 1.96954 A20 1.90801 -0.00017 0.00000 -0.00264 -0.00266 1.90535 A21 1.93625 -0.00016 0.00000 0.00074 0.00075 1.93700 A22 1.88480 -0.00023 0.00000 -0.00126 -0.00126 1.88354 A23 1.92156 -0.00005 0.00000 0.00276 0.00275 1.92430 A24 1.84022 0.00012 0.00000 -0.00166 -0.00165 1.83857 A25 2.09737 -0.00006 0.00000 0.00634 0.00593 2.10331 A26 2.07153 0.00005 0.00000 0.00558 0.00524 2.07677 A27 1.71802 0.00020 0.00000 -0.01694 -0.01672 1.70129 A28 2.01945 0.00010 0.00000 0.00477 0.00474 2.02419 A29 1.66130 -0.00010 0.00000 -0.01350 -0.01363 1.64767 A30 1.74120 -0.00031 0.00000 -0.00577 -0.00571 1.73549 A31 1.89369 -0.00028 0.00000 -0.02504 -0.02515 1.86854 A32 1.57386 0.00011 0.00000 -0.02920 -0.02899 1.54487 A33 1.79306 -0.00052 0.00000 -0.00799 -0.00686 1.78620 A34 2.20150 -0.00008 0.00000 0.01685 0.01608 2.21758 A35 1.88680 0.00047 0.00000 0.01740 0.01602 1.90282 A36 2.03164 -0.00003 0.00000 0.00342 0.00298 2.03462 A37 1.84404 0.00008 0.00000 0.02394 0.02407 1.86811 A38 1.51048 0.00038 0.00000 0.03078 0.03112 1.54160 A39 1.77403 0.00058 0.00000 0.01861 0.01909 1.79313 A40 2.23665 -0.00024 0.00000 -0.01609 -0.01708 2.21956 A41 1.90407 -0.00055 0.00000 -0.00158 -0.00364 1.90043 A42 2.05101 0.00036 0.00000 -0.01680 -0.01719 2.03382 A43 1.92521 0.00103 0.00000 0.00427 0.00417 1.92939 A44 1.92692 -0.00106 0.00000 -0.01050 -0.00973 1.91719 A45 1.92667 -0.00148 0.00000 -0.01246 -0.01162 1.91506 A46 1.92193 -0.00060 0.00000 -0.01100 -0.01006 1.91187 A47 1.90692 -0.00004 0.00000 0.00861 0.00962 1.91654 A48 1.85496 0.00217 0.00000 0.02162 0.01801 1.87297 A49 1.83642 -0.00065 0.00000 0.01598 0.01254 1.84896 A50 1.82716 -0.00085 0.00000 0.02878 0.02353 1.85069 D1 0.02631 -0.00021 0.00000 -0.02735 -0.02734 -0.00103 D2 -2.88177 -0.00010 0.00000 -0.01422 -0.01417 -2.89594 D3 2.91312 -0.00013 0.00000 -0.01967 -0.01970 2.89342 D4 0.00504 -0.00002 0.00000 -0.00654 -0.00653 -0.00149 D5 -0.61030 0.00027 0.00000 0.02480 0.02486 -0.58545 D6 3.00461 0.00003 0.00000 -0.01552 -0.01558 2.98903 D7 1.15358 0.00026 0.00000 -0.00007 -0.00019 1.15339 D8 2.78694 0.00019 0.00000 0.01715 0.01725 2.80419 D9 0.11867 -0.00005 0.00000 -0.02316 -0.02319 0.09548 D10 -1.73236 0.00019 0.00000 -0.00771 -0.00780 -1.74017 D11 0.55459 0.00006 0.00000 0.02543 0.02537 0.57996 D12 -2.97128 -0.00013 0.00000 -0.01546 -0.01541 -2.98669 D13 -1.15174 0.00020 0.00000 0.00201 0.00224 -1.14950 D14 -2.82129 -0.00004 0.00000 0.01233 0.01223 -2.80907 D15 -0.06398 -0.00024 0.00000 -0.02856 -0.02855 -0.09253 D16 1.75556 0.00009 0.00000 -0.01109 -0.01090 1.74466 D17 -0.51898 -0.00001 0.00000 -0.02269 -0.02263 -0.54162 D18 1.58740 0.00001 0.00000 -0.02020 -0.02016 1.56724 D19 -2.69807 0.00003 0.00000 -0.01914 -0.01909 -2.71715 D20 2.99636 0.00018 0.00000 0.01625 0.01623 3.01258 D21 -1.18044 0.00021 0.00000 0.01874 0.01870 -1.16174 D22 0.81727 0.00022 0.00000 0.01981 0.01977 0.83705 D23 1.21226 -0.00007 0.00000 0.00824 0.00824 1.22050 D24 -2.96454 -0.00005 0.00000 0.01073 0.01072 -2.95382 D25 -0.96682 -0.00003 0.00000 0.01179 0.01179 -0.95503 D26 1.00818 -0.00015 0.00000 -0.01036 -0.01070 0.99748 D27 -3.02809 -0.00027 0.00000 -0.01414 -0.01393 -3.04202 D28 -0.97919 0.00020 0.00000 -0.02440 -0.02355 -1.00275 D29 -1.11747 0.00020 0.00000 -0.00814 -0.00849 -1.12596 D30 1.12945 0.00007 0.00000 -0.01192 -0.01173 1.11773 D31 -3.10484 0.00054 0.00000 -0.02218 -0.02135 -3.12619 D32 3.11817 0.00003 0.00000 -0.00529 -0.00573 3.11244 D33 -0.91810 -0.00009 0.00000 -0.00907 -0.00896 -0.92706 D34 1.13079 0.00037 0.00000 -0.01933 -0.01858 1.11221 D35 -0.03356 0.00011 0.00000 0.02013 0.02012 -0.01343 D36 2.06306 -0.00001 0.00000 0.01782 0.01781 2.08087 D37 -2.19800 -0.00006 0.00000 0.01467 0.01465 -2.18335 D38 -2.13037 0.00011 0.00000 0.01933 0.01934 -2.11103 D39 -0.03376 0.00000 0.00000 0.01703 0.01703 -0.01673 D40 1.98837 -0.00005 0.00000 0.01387 0.01387 2.00224 D41 2.13759 0.00004 0.00000 0.01623 0.01623 2.15381 D42 -2.04899 -0.00007 0.00000 0.01392 0.01391 -2.03507 D43 -0.02686 -0.00013 0.00000 0.01077 0.01076 -0.01610 D44 0.58453 -0.00010 0.00000 -0.02174 -0.02178 0.56275 D45 -3.01690 0.00012 0.00000 0.01762 0.01761 -2.99929 D46 -1.21129 -0.00027 0.00000 0.00512 0.00507 -1.20622 D47 -1.52539 -0.00002 0.00000 -0.01864 -0.01866 -1.54405 D48 1.15637 0.00020 0.00000 0.02071 0.02073 1.17710 D49 2.96198 -0.00018 0.00000 0.00822 0.00819 2.97017 D50 2.75705 0.00000 0.00000 -0.01743 -0.01744 2.73961 D51 -0.84438 0.00022 0.00000 0.02193 0.02195 -0.82243 D52 0.96123 -0.00017 0.00000 0.00944 0.00940 0.97064 D53 -0.98543 -0.00009 0.00000 -0.00923 -0.00892 -0.99434 D54 3.05455 0.00002 0.00000 -0.00825 -0.00858 3.04597 D55 1.00957 0.00008 0.00000 -0.00336 -0.00389 1.00568 D56 1.13646 -0.00013 0.00000 -0.00915 -0.00885 1.12761 D57 -1.10675 -0.00001 0.00000 -0.00817 -0.00851 -1.11526 D58 3.13145 0.00005 0.00000 -0.00328 -0.00382 3.12764 D59 -3.10069 -0.00011 0.00000 -0.00857 -0.00818 -3.10887 D60 0.93928 0.00000 0.00000 -0.00759 -0.00784 0.93144 D61 -1.10570 0.00006 0.00000 -0.00270 -0.00315 -1.10885 D62 -0.01309 -0.00005 0.00000 0.01092 0.01094 -0.00216 D63 -1.72489 -0.00053 0.00000 -0.04366 -0.04331 -1.76820 D64 1.88221 0.00042 0.00000 0.04242 0.04247 1.92468 D65 1.80866 -0.00018 0.00000 -0.04048 -0.04096 1.76770 D66 0.09686 -0.00065 0.00000 -0.09506 -0.09520 0.00165 D67 -2.57923 0.00030 0.00000 -0.00899 -0.00942 -2.58865 D68 -1.94569 0.00046 0.00000 0.02371 0.02337 -1.92232 D69 2.62569 -0.00002 0.00000 -0.03087 -0.03087 2.59482 D70 -0.05039 0.00093 0.00000 0.05520 0.05491 0.00452 D71 -2.23038 0.00062 0.00000 0.07478 0.07494 -2.15544 D72 -0.23038 0.00025 0.00000 0.04985 0.04972 -0.18065 D73 2.36603 0.00077 0.00000 0.11166 0.11105 2.47709 D74 2.24997 -0.00137 0.00000 -0.09888 -0.09946 2.15051 D75 0.30779 -0.00153 0.00000 -0.13346 -0.13390 0.17389 D76 -2.42446 -0.00054 0.00000 -0.05743 -0.05793 -2.48239 D77 -1.67121 0.00065 0.00000 -0.12382 -0.12325 -1.79445 D78 2.48188 0.00046 0.00000 -0.11486 -0.11553 2.36635 D79 0.41848 -0.00041 0.00000 -0.13166 -0.13193 0.28654 D80 1.64220 0.00035 0.00000 0.15660 0.15615 1.79834 D81 -2.52094 0.00066 0.00000 0.15956 0.16011 -2.36083 D82 -0.44764 0.00114 0.00000 0.16317 0.16362 -0.28402 Item Value Threshold Converged? Maximum Force 0.003768 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.274080 0.001800 NO RMS Displacement 0.042583 0.001200 NO Predicted change in Energy=-7.232433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782930 -0.704111 1.528953 2 6 0 -0.787935 0.706776 1.529056 3 6 0 -1.110933 1.366697 0.357037 4 6 0 -2.113698 0.775762 -0.611810 5 6 0 -2.116084 -0.781168 -0.603803 6 6 0 -1.102408 -1.365719 0.357310 7 1 0 -0.976946 2.445402 0.304449 8 1 0 -0.326645 1.248412 2.349995 9 1 0 -0.316456 -1.242151 2.349360 10 1 0 -3.111279 1.139625 -0.333358 11 1 0 -1.935956 1.163703 -1.623017 12 1 0 -3.110191 -1.138596 -0.304909 13 1 0 -1.955817 -1.179562 -1.613689 14 1 0 -0.962799 -2.443702 0.305427 15 6 0 0.716321 -0.690836 -0.872495 16 6 0 0.715699 0.693263 -0.872227 17 6 0 2.580719 0.000410 0.174948 18 1 0 0.384284 -1.342245 -1.668674 19 1 0 0.382309 1.346290 -1.666289 20 1 0 3.474182 -0.000430 -0.474186 21 1 0 2.872234 -0.001456 1.229404 22 8 0 1.782907 -1.144512 -0.100131 23 8 0 1.787441 1.144956 -0.103014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410896 0.000000 3 C 2.401920 1.383276 0.000000 4 C 2.922984 2.519070 1.514400 0.000000 5 C 2.516324 2.920111 2.558685 1.556952 0.000000 6 C 1.382945 2.401482 2.732429 2.558875 1.514258 7 H 3.384742 2.134996 1.088265 2.217979 3.540241 8 H 2.166715 1.086324 2.144990 3.491310 4.005772 9 H 1.086348 2.166450 3.377371 4.008813 3.488888 10 H 3.505535 3.008965 2.128284 1.097770 2.180137 11 H 3.840978 3.385601 2.154642 1.097556 2.203126 12 H 2.994657 3.487363 3.272873 2.179898 1.097881 13 H 3.387908 3.846955 3.328817 2.202720 1.097394 14 H 2.134372 3.384281 3.813627 3.539893 2.218285 15 C 2.831057 3.159676 3.013976 3.198105 2.846555 16 C 3.156613 2.833241 2.302431 2.842553 3.203902 17 C 3.693753 3.698701 3.940582 4.822625 4.824653 18 H 3.463296 3.974677 3.698317 3.441341 2.774995 19 H 3.971335 3.462467 2.514764 2.769022 3.449192 20 H 4.757177 4.762222 4.856259 5.643210 5.646010 21 H 3.734123 3.740082 4.300986 5.371560 5.371398 22 O 3.071057 3.562407 3.858689 4.374105 3.948143 23 O 3.562187 3.080295 2.943024 3.951464 4.381581 6 7 8 9 10 6 C 0.000000 7 H 3.813551 0.000000 8 H 3.377319 2.457628 0.000000 9 H 2.145053 4.268015 2.490584 0.000000 10 H 3.284712 2.582097 3.868644 4.547622 0.000000 11 H 3.318806 2.505509 4.287410 4.918403 1.745045 12 H 2.126338 4.215103 4.527080 3.854974 2.278399 13 H 2.155876 4.216373 4.925449 4.289194 2.890150 14 H 1.088224 4.889124 4.268098 2.457467 4.226612 15 C 2.296881 3.753443 3.902935 3.427963 4.276889 16 C 3.009432 2.705476 3.431820 3.897409 3.890421 17 C 3.932554 4.318765 3.839414 3.829575 5.827094 18 H 2.513048 4.482458 4.833904 4.079908 4.490179 19 H 3.695176 2.634280 4.079551 4.828430 3.744940 20 H 4.847739 5.138181 4.897131 4.887046 6.684897 21 H 4.291798 4.653906 3.612578 3.600190 6.288618 22 O 2.929715 4.546202 4.022364 3.227518 5.405990 23 O 3.855725 3.082049 3.239957 4.017313 4.904136 11 12 13 14 15 11 H 0.000000 12 H 2.901175 0.000000 13 H 2.343367 1.745613 0.000000 14 H 4.204676 2.585944 2.503427 0.000000 15 C 3.322224 3.894206 2.815767 2.698052 0.000000 16 C 2.795759 4.279602 3.345779 3.747636 1.384099 17 C 4.998628 5.823577 5.017142 4.306649 2.247429 18 H 3.415461 3.756685 2.346393 2.631523 1.080964 19 H 2.325847 4.497285 3.442314 4.478953 2.211686 20 H 5.651956 6.684164 5.672188 5.124858 2.870733 21 H 5.710743 6.279857 5.725486 4.639587 3.088881 22 O 4.634326 4.897385 4.033627 3.064519 1.392829 23 O 4.021747 5.407604 4.658058 4.539726 2.260427 16 17 18 19 20 16 C 0.000000 17 C 2.248315 0.000000 18 H 2.210760 3.166385 0.000000 19 H 1.080799 3.167736 2.688537 0.000000 20 H 2.872086 1.104379 3.574177 3.576932 0.000000 21 H 3.090329 1.094012 4.048020 4.049837 1.806810 22 O 2.261080 1.422328 2.110823 3.258622 2.075873 23 O 1.394399 1.420049 3.256733 2.111577 2.072383 21 22 23 21 H 0.000000 22 O 2.064188 0.000000 23 O 2.065520 2.289474 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 0.814236 0.707077 1.465639 2 6 0 0.818984 -0.703808 1.468529 3 6 0 1.107085 -1.366237 0.288852 4 6 0 2.080889 -0.777557 -0.710433 5 6 0 2.083795 0.779385 -0.705738 6 6 0 1.099071 1.366175 0.283693 7 1 0 0.971405 -2.445016 0.242491 8 1 0 0.382057 -1.243628 2.303866 9 1 0 0.372309 1.246931 2.298352 10 1 0 3.086196 -1.141086 -0.460826 11 1 0 1.873270 -1.167551 -1.715136 12 1 0 3.086366 1.137190 -0.437096 13 1 0 1.893827 1.175722 -1.711274 14 1 0 0.958187 2.444083 0.233716 15 6 0 -0.755330 0.689188 -0.890423 16 6 0 -0.754953 -0.694908 -0.887294 17 6 0 -2.588086 0.000571 0.213095 18 1 0 -0.446847 1.338864 -1.697419 19 1 0 -0.445295 -1.349661 -1.689501 20 1 0 -3.500342 0.000283 -0.409353 21 1 0 -2.848311 0.004695 1.275699 22 8 0 -1.798542 1.144725 -0.087822 23 8 0 -1.803578 -1.144743 -0.085807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530004 0.9978943 0.9265109 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9848369447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.014332 0.001148 0.005629 Ang= 1.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508370796 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 0.000120818 0.000036783 0.000083979 2 6 -0.000096558 0.000090421 -0.000396200 3 6 0.000122232 -0.000166518 0.000240098 4 6 0.000091741 0.000070692 0.000024556 5 6 -0.000088591 -0.000028630 0.000007114 6 6 -0.000128654 -0.000049991 0.000113464 7 1 0.000028966 -0.000009248 0.000059189 8 1 0.000009236 -0.000002924 0.000011485 9 1 0.000006101 0.000011482 -0.000011605 10 1 -0.000006667 0.000019292 0.000036506 11 1 -0.000042835 -0.000002333 -0.000012100 12 1 0.000009738 -0.000008001 -0.000074991 13 1 0.000052641 -0.000023009 -0.000008608 14 1 0.000008011 -0.000011170 0.000014995 15 6 -0.000074429 0.000382852 0.000071569 16 6 0.001465453 -0.000414791 0.000370120 17 6 -0.000206905 -0.000792762 -0.000768309 18 1 -0.000078057 0.000037162 0.000053020 19 1 0.000048102 -0.000048704 -0.000018061 20 1 0.000353568 -0.000197879 0.000174631 21 1 -0.000086891 0.000199605 -0.000072543 22 8 0.000111378 0.000644988 0.000015541 23 8 -0.001618398 0.000262686 0.000086150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618398 RMS 0.000332601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137353 RMS 0.000148460 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 --- -0.03896 0.00041 0.00160 0.00300 0.00476 Eigenvalues --- 0.01336 0.01434 0.01493 0.01592 0.02274 Eigenvalues --- 0.02383 0.02510 0.02792 0.03173 0.03503 Eigenvalues --- 0.03565 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05134 0.05421 0.07105 0.07153 0.07366 Eigenvalues --- 0.07440 0.07822 0.08406 0.09132 0.09397 Eigenvalues --- 0.09493 0.09965 0.10478 0.10875 0.11675 Eigenvalues --- 0.11713 0.12585 0.14479 0.18509 0.18932 Eigenvalues --- 0.23114 0.25300 0.25692 0.25727 0.28473 Eigenvalues --- 0.29193 0.29738 0.30244 0.31291 0.31679 Eigenvalues --- 0.31848 0.32530 0.33684 0.35072 0.35090 Eigenvalues --- 0.35789 0.35866 0.37185 0.38572 0.38887 Eigenvalues --- 0.41343 0.41454 0.43668 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 0.56688 0.55765 -0.17419 0.17252 0.15708 D76 R17 D5 D11 D44 1 -0.15429 -0.12423 0.11896 -0.11684 -0.11323 RFO step: Lambda0=9.094194213D-07 Lambda=-2.76939636D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00415773 RMS(Int)= 0.00001439 Iteration 2 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66621 -0.00005 0.00000 -0.00046 -0.00046 2.66575 R2 2.61339 0.00002 0.00000 0.00018 0.00018 2.61357 R3 2.05290 -0.00001 0.00000 -0.00001 -0.00001 2.05289 R4 2.61401 -0.00034 0.00000 -0.00021 -0.00021 2.61380 R5 2.05285 0.00001 0.00000 0.00002 0.00002 2.05287 R6 2.86180 -0.00004 0.00000 0.00003 0.00003 2.86183 R7 2.05652 -0.00001 0.00000 -0.00001 -0.00001 2.05652 R8 4.35096 -0.00002 0.00000 -0.00874 -0.00874 4.34223 R9 2.94221 0.00001 0.00000 0.00028 0.00028 2.94249 R10 2.07449 0.00002 0.00000 0.00008 0.00008 2.07457 R11 2.07408 0.00000 0.00000 -0.00011 -0.00011 2.07397 R12 2.86153 -0.00001 0.00000 0.00015 0.00015 2.86168 R13 2.07469 -0.00003 0.00000 -0.00010 -0.00010 2.07460 R14 2.07377 0.00002 0.00000 0.00021 0.00021 2.07399 R15 2.05644 0.00001 0.00000 0.00005 0.00005 2.05650 R16 4.34048 0.00004 0.00000 0.00242 0.00242 4.34290 R17 2.61557 -0.00043 0.00000 -0.00056 -0.00057 2.61500 R18 2.04273 -0.00004 0.00000 -0.00021 -0.00021 2.04251 R19 2.63207 -0.00033 0.00000 -0.00043 -0.00043 2.63164 R20 2.04241 -0.00003 0.00000 0.00025 0.00025 2.04267 R21 2.63503 -0.00114 0.00000 -0.00362 -0.00362 2.63141 R22 2.08697 0.00018 0.00000 0.00062 0.00062 2.08760 R23 2.06738 -0.00009 0.00000 -0.00025 -0.00025 2.06713 R24 2.68781 -0.00065 0.00000 -0.00366 -0.00366 2.68415 R25 2.68350 0.00034 0.00000 0.00291 0.00291 2.68642 A1 2.06877 -0.00007 0.00000 0.00006 0.00006 2.06882 A2 2.09063 0.00002 0.00000 0.00029 0.00029 2.09092 A3 2.09678 0.00004 0.00000 -0.00014 -0.00014 2.09664 A4 2.06898 0.00007 0.00000 -0.00024 -0.00025 2.06874 A5 2.09110 -0.00004 0.00000 -0.00025 -0.00025 2.09084 A6 2.09622 -0.00003 0.00000 0.00037 0.00037 2.09659 A7 2.10657 0.00004 0.00000 -0.00174 -0.00176 2.10481 A8 2.07724 -0.00002 0.00000 -0.00076 -0.00076 2.07648 A9 1.69872 -0.00003 0.00000 0.00103 0.00104 1.69976 A10 2.02349 -0.00002 0.00000 0.00035 0.00035 2.02384 A11 1.64047 0.00005 0.00000 0.00455 0.00455 1.64503 A12 1.73802 -0.00001 0.00000 -0.00036 -0.00036 1.73765 A13 1.96918 0.00002 0.00000 -0.00002 -0.00005 1.96913 A14 1.88610 -0.00001 0.00000 -0.00107 -0.00107 1.88503 A15 1.92226 0.00000 0.00000 0.00089 0.00090 1.92316 A16 1.90578 0.00000 0.00000 -0.00009 -0.00008 1.90570 A17 1.93739 -0.00001 0.00000 -0.00018 -0.00017 1.93722 A18 1.83766 0.00000 0.00000 0.00046 0.00046 1.83812 A19 1.96954 -0.00009 0.00000 -0.00036 -0.00038 1.96916 A20 1.90535 0.00004 0.00000 0.00026 0.00026 1.90561 A21 1.93700 0.00003 0.00000 0.00017 0.00017 1.93717 A22 1.88354 0.00004 0.00000 0.00165 0.00166 1.88520 A23 1.92430 0.00001 0.00000 -0.00114 -0.00114 1.92316 A24 1.83857 -0.00002 0.00000 -0.00052 -0.00052 1.83805 A25 2.10331 0.00004 0.00000 0.00168 0.00167 2.10497 A26 2.07677 -0.00001 0.00000 0.00004 0.00004 2.07680 A27 1.70129 -0.00010 0.00000 -0.00130 -0.00129 1.70000 A28 2.02419 -0.00002 0.00000 -0.00001 0.00000 2.02419 A29 1.64767 0.00001 0.00000 -0.00317 -0.00317 1.64450 A30 1.73549 0.00005 0.00000 0.00044 0.00043 1.73592 A31 1.86854 0.00009 0.00000 -0.00017 -0.00017 1.86837 A32 1.54487 -0.00001 0.00000 -0.00137 -0.00137 1.54350 A33 1.78620 -0.00011 0.00000 0.00146 0.00146 1.78766 A34 2.21758 0.00002 0.00000 0.00100 0.00100 2.21858 A35 1.90282 -0.00006 0.00000 -0.00124 -0.00124 1.90158 A36 2.03462 0.00005 0.00000 0.00047 0.00047 2.03509 A37 1.86811 -0.00004 0.00000 0.00054 0.00054 1.86864 A38 1.54160 0.00007 0.00000 0.00324 0.00324 1.54485 A39 1.79313 -0.00033 0.00000 -0.00449 -0.00449 1.78864 A40 2.21956 -0.00007 0.00000 -0.00256 -0.00257 2.21699 A41 1.90043 0.00029 0.00000 0.00152 0.00151 1.90194 A42 2.03382 -0.00010 0.00000 0.00107 0.00108 2.03490 A43 1.92939 -0.00014 0.00000 -0.00158 -0.00158 1.92781 A44 1.91719 0.00009 0.00000 0.00122 0.00122 1.91840 A45 1.91506 0.00038 0.00000 0.00354 0.00354 1.91859 A46 1.91187 0.00002 0.00000 0.00154 0.00154 1.91341 A47 1.91654 -0.00028 0.00000 -0.00429 -0.00429 1.91225 A48 1.87297 -0.00006 0.00000 -0.00039 -0.00039 1.87257 A49 1.84896 -0.00005 0.00000 0.00059 0.00059 1.84954 A50 1.85069 -0.00019 0.00000 -0.00193 -0.00194 1.84875 D1 -0.00103 -0.00002 0.00000 -0.00042 -0.00042 -0.00145 D2 -2.89594 -0.00002 0.00000 0.00012 0.00012 -2.89581 D3 2.89342 -0.00002 0.00000 0.00050 0.00050 2.89392 D4 -0.00149 -0.00002 0.00000 0.00105 0.00105 -0.00044 D5 -0.58545 0.00002 0.00000 0.00272 0.00272 -0.58272 D6 2.98903 -0.00003 0.00000 -0.00172 -0.00172 2.98731 D7 1.15339 -0.00002 0.00000 -0.00145 -0.00145 1.15194 D8 2.80419 0.00002 0.00000 0.00173 0.00173 2.80592 D9 0.09548 -0.00002 0.00000 -0.00271 -0.00270 0.09277 D10 -1.74017 -0.00002 0.00000 -0.00244 -0.00244 -1.74261 D11 0.57996 0.00000 0.00000 0.00439 0.00439 0.58434 D12 -2.98669 0.00000 0.00000 -0.00124 -0.00124 -2.98793 D13 -1.14950 -0.00004 0.00000 -0.00125 -0.00125 -1.15075 D14 -2.80907 0.00000 0.00000 0.00376 0.00375 -2.80531 D15 -0.09253 0.00000 0.00000 -0.00187 -0.00187 -0.09440 D16 1.74466 -0.00004 0.00000 -0.00189 -0.00189 1.74277 D17 -0.54162 -0.00001 0.00000 -0.01085 -0.01085 -0.55247 D18 1.56724 0.00000 0.00000 -0.01171 -0.01171 1.55553 D19 -2.71715 0.00000 0.00000 -0.01128 -0.01128 -2.72843 D20 3.01258 0.00000 0.00000 -0.00515 -0.00515 3.00744 D21 -1.16174 0.00001 0.00000 -0.00600 -0.00601 -1.16775 D22 0.83705 0.00000 0.00000 -0.00558 -0.00558 0.83147 D23 1.22050 -0.00001 0.00000 -0.00714 -0.00715 1.21336 D24 -2.95382 0.00000 0.00000 -0.00800 -0.00801 -2.96183 D25 -0.95503 0.00000 0.00000 -0.00758 -0.00758 -0.96261 D26 0.99748 0.00006 0.00000 0.00044 0.00044 0.99792 D27 -3.04202 0.00001 0.00000 -0.00099 -0.00099 -3.04300 D28 -1.00275 -0.00010 0.00000 0.00052 0.00052 -1.00223 D29 -1.12596 0.00002 0.00000 0.00117 0.00117 -1.12479 D30 1.11773 -0.00003 0.00000 -0.00026 -0.00026 1.11747 D31 -3.12619 -0.00015 0.00000 0.00124 0.00125 -3.12494 D32 3.11244 0.00003 0.00000 -0.00016 -0.00016 3.11228 D33 -0.92706 -0.00002 0.00000 -0.00159 -0.00159 -0.92865 D34 1.11221 -0.00014 0.00000 -0.00008 -0.00008 1.11213 D35 -0.01343 0.00001 0.00000 0.01247 0.01247 -0.00096 D36 2.08087 0.00003 0.00000 0.01451 0.01450 2.09537 D37 -2.18335 0.00004 0.00000 0.01413 0.01413 -2.16922 D38 -2.11103 0.00001 0.00000 0.01391 0.01391 -2.09712 D39 -0.01673 0.00002 0.00000 0.01594 0.01594 -0.00079 D40 2.00224 0.00004 0.00000 0.01556 0.01556 2.01780 D41 2.15381 0.00001 0.00000 0.01350 0.01349 2.16731 D42 -2.03507 0.00003 0.00000 0.01553 0.01552 -2.01955 D43 -0.01610 0.00004 0.00000 0.01515 0.01515 -0.00095 D44 0.56275 -0.00004 0.00000 -0.00936 -0.00936 0.55339 D45 -2.99929 0.00001 0.00000 -0.00506 -0.00506 -3.00435 D46 -1.20622 0.00006 0.00000 -0.00621 -0.00621 -1.21243 D47 -1.54405 -0.00005 0.00000 -0.01058 -0.01058 -1.55463 D48 1.17710 -0.00001 0.00000 -0.00628 -0.00628 1.17082 D49 2.97017 0.00005 0.00000 -0.00743 -0.00743 2.96274 D50 2.73961 -0.00005 0.00000 -0.01029 -0.01029 2.72932 D51 -0.82243 -0.00001 0.00000 -0.00598 -0.00598 -0.82842 D52 0.97064 0.00005 0.00000 -0.00713 -0.00713 0.96350 D53 -0.99434 0.00003 0.00000 0.00025 0.00024 -0.99410 D54 3.04597 -0.00001 0.00000 -0.00028 -0.00028 3.04569 D55 1.00568 -0.00005 0.00000 -0.00056 -0.00057 1.00511 D56 1.12761 0.00006 0.00000 0.00110 0.00110 1.12871 D57 -1.11526 0.00002 0.00000 0.00058 0.00058 -1.11469 D58 3.12764 -0.00002 0.00000 0.00029 0.00029 3.12792 D59 -3.10887 0.00005 0.00000 0.00045 0.00045 -3.10842 D60 0.93144 0.00001 0.00000 -0.00007 -0.00007 0.93137 D61 -1.10885 -0.00003 0.00000 -0.00036 -0.00036 -1.10921 D62 -0.00216 -0.00002 0.00000 -0.00004 -0.00004 -0.00220 D63 -1.76820 -0.00005 0.00000 -0.00364 -0.00364 -1.77184 D64 1.92468 -0.00028 0.00000 -0.00427 -0.00427 1.92041 D65 1.76770 0.00006 0.00000 -0.00155 -0.00155 1.76615 D66 0.00165 0.00002 0.00000 -0.00514 -0.00514 -0.00349 D67 -2.58865 -0.00020 0.00000 -0.00577 -0.00577 -2.59442 D68 -1.92232 0.00009 0.00000 -0.00108 -0.00108 -1.92340 D69 2.59482 0.00006 0.00000 -0.00467 -0.00468 2.59014 D70 0.00452 -0.00017 0.00000 -0.00530 -0.00531 -0.00079 D71 -2.15544 -0.00006 0.00000 0.00124 0.00124 -2.15421 D72 -0.18065 -0.00003 0.00000 0.00125 0.00125 -0.17940 D73 2.47709 -0.00001 0.00000 0.00193 0.00192 2.47901 D74 2.15051 0.00015 0.00000 0.00565 0.00565 2.15616 D75 0.17389 0.00023 0.00000 0.00656 0.00656 0.18045 D76 -2.48239 0.00003 0.00000 0.00733 0.00733 -2.47506 D77 -1.79445 -0.00033 0.00000 -0.00190 -0.00190 -1.79635 D78 2.36635 -0.00022 0.00000 -0.00170 -0.00171 2.36465 D79 0.28654 0.00013 0.00000 0.00281 0.00280 0.28935 D80 1.79834 0.00004 0.00000 -0.00251 -0.00250 1.79584 D81 -2.36083 -0.00007 0.00000 -0.00495 -0.00495 -2.36578 D82 -0.28402 -0.00024 0.00000 -0.00572 -0.00571 -0.28973 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.022758 0.001800 NO RMS Displacement 0.004158 0.001200 NO Predicted change in Energy=-1.344669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783293 -0.703065 1.529422 2 6 0 -0.785522 0.707586 1.527519 3 6 0 -1.107008 1.366120 0.354437 4 6 0 -2.115255 0.776150 -0.609318 5 6 0 -2.114229 -0.780946 -0.606277 6 6 0 -1.104346 -1.365824 0.358746 7 1 0 -0.971784 2.444638 0.301255 8 1 0 -0.322813 1.249247 2.347653 9 1 0 -0.318531 -1.241125 2.350781 10 1 0 -3.111307 1.136886 -0.321315 11 1 0 -1.946430 1.167500 -1.620676 12 1 0 -3.109622 -1.141774 -0.316064 13 1 0 -1.945844 -1.175975 -1.616286 14 1 0 -0.965337 -2.443961 0.307844 15 6 0 0.715756 -0.691737 -0.871860 16 6 0 0.715559 0.692060 -0.871863 17 6 0 2.579076 0.000113 0.174445 18 1 0 0.382641 -1.343993 -1.666740 19 1 0 0.384615 1.342901 -1.668919 20 1 0 3.473887 0.000439 -0.473393 21 1 0 2.870464 0.000500 1.228798 22 8 0 1.783253 -1.143877 -0.100263 23 8 0 1.782093 1.144946 -0.099589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410654 0.000000 3 C 2.401438 1.383164 0.000000 4 C 2.921713 2.517729 1.514414 0.000000 5 C 2.517671 2.921348 2.558780 1.557099 0.000000 6 C 1.383042 2.401397 2.731948 2.558737 1.514337 7 H 3.384074 2.134424 1.088262 2.218224 3.540224 8 H 2.166348 1.086332 2.145118 3.490035 4.007063 9 H 1.086344 2.166406 3.377100 4.007468 3.490055 10 H 3.497183 3.001959 2.127534 1.097813 2.180239 11 H 3.843828 3.386792 2.155261 1.097498 2.203089 12 H 3.001682 3.495765 3.278653 2.180183 1.097829 13 H 3.386835 3.844172 3.324100 2.203061 1.097506 14 H 2.134505 3.384108 3.812998 3.540143 2.218375 15 C 2.830800 3.157366 3.010157 3.199726 2.843819 16 C 3.155804 2.830286 2.297807 2.844207 3.201247 17 C 3.692688 3.694841 3.935173 4.822163 4.821482 18 H 3.462029 3.972011 3.694445 3.442765 2.770553 19 H 3.972326 3.462667 2.513851 2.773682 3.447340 20 H 4.757076 4.758810 4.851287 5.644352 5.644047 21 H 3.733004 3.735698 4.295312 5.370074 5.368922 22 O 3.072026 3.560364 3.854924 4.375386 3.946914 23 O 3.556688 3.071061 2.932910 3.947803 4.375742 6 7 8 9 10 6 C 0.000000 7 H 3.813200 0.000000 8 H 3.377150 2.457208 0.000000 9 H 2.145054 4.267568 2.490377 0.000000 10 H 3.279318 2.583673 3.861569 4.538130 0.000000 11 H 3.323394 2.504962 4.288409 4.921788 1.745340 12 H 2.127604 4.220638 4.536373 3.861622 2.278667 13 H 2.155207 4.211246 4.922270 4.288358 2.895613 14 H 1.088253 4.888607 4.267721 2.457389 4.221787 15 C 2.298163 3.749778 3.900168 3.428846 4.277075 16 C 3.010206 2.700900 3.428404 3.897689 3.891770 17 C 3.932855 4.312816 3.834596 3.830566 5.823957 18 H 2.512807 4.478973 4.830933 4.079546 4.491391 19 H 3.696704 2.633482 4.079470 4.830071 3.752325 20 H 4.849675 5.132074 4.892112 4.888750 6.684266 21 H 4.292196 4.647258 3.606691 3.601412 6.282977 22 O 2.932265 4.541903 4.019309 3.230258 5.404392 23 O 3.852995 3.071435 3.229629 4.013760 4.898427 11 12 13 14 15 11 H 0.000000 12 H 2.896165 0.000000 13 H 2.343479 1.745316 0.000000 14 H 4.210033 2.585132 2.504289 0.000000 15 C 3.332375 3.891653 2.805846 2.699641 0.000000 16 C 2.805878 4.278303 3.335685 3.748567 1.383798 17 C 5.006541 5.822868 5.006476 4.307454 2.246190 18 H 3.425535 3.749816 2.335084 2.631721 1.080851 19 H 2.338132 4.495945 3.431988 4.479987 2.210138 20 H 5.661990 6.683712 5.662477 5.127586 2.871441 21 H 5.716980 6.281148 5.716242 4.640788 3.087834 22 O 4.643776 4.897632 4.025608 3.067819 1.392602 23 O 4.026921 5.404149 4.645918 4.538131 2.259841 16 17 18 19 20 16 C 0.000000 17 C 2.246384 0.000000 18 H 2.210923 3.165582 0.000000 19 H 1.080933 3.164921 2.686896 0.000000 20 H 2.871496 1.104709 3.575945 3.574226 0.000000 21 H 3.087822 1.093877 4.047353 4.047005 1.805983 22 O 2.259646 1.420392 2.110832 3.255908 2.075315 23 O 1.392482 1.421590 3.257184 2.110670 2.076486 21 22 23 21 H 0.000000 22 O 2.063499 0.000000 23 O 2.063715 2.288824 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 0.813506 0.702366 1.468140 2 6 0 0.815489 -0.708284 1.465529 3 6 0 1.102693 -1.366317 0.283308 4 6 0 2.082613 -0.776027 -0.709044 5 6 0 2.081885 0.781068 -0.705264 6 6 0 1.100525 1.365624 0.288940 7 1 0 0.965836 -2.444794 0.233582 8 1 0 0.376714 -1.250266 2.298505 9 1 0 0.372859 1.240104 2.302892 10 1 0 3.086558 -1.137015 -0.450246 11 1 0 1.884444 -1.166890 -1.715253 12 1 0 3.085333 1.141642 -0.443909 13 1 0 1.884301 1.176582 -1.709779 14 1 0 0.960242 2.443801 0.242587 15 6 0 -0.754629 0.692325 -0.888611 16 6 0 -0.754619 -0.691473 -0.889252 17 6 0 -2.586879 0.000219 0.211034 18 1 0 -0.444645 1.344906 -1.692530 19 1 0 -0.447043 -1.341987 -1.695878 20 1 0 -3.500122 0.000300 -0.410552 21 1 0 -2.847533 -0.000618 1.273403 22 8 0 -1.799213 1.144239 -0.086141 23 8 0 -1.798342 -1.144585 -0.086546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539382 0.9991077 0.9275192 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2153973387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001292 0.000217 -0.000014 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508382306 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 -0.000042879 -0.000013887 0.000017834 2 6 0.000048565 0.000031090 -0.000038799 3 6 -0.000058700 -0.000014865 0.000082257 4 6 0.000050349 0.000012397 -0.000005827 5 6 -0.000021811 -0.000007696 -0.000006199 6 6 0.000044673 -0.000021379 -0.000028182 7 1 0.000018771 -0.000001360 -0.000007919 8 1 0.000021244 0.000000097 -0.000010862 9 1 0.000005876 0.000003994 -0.000006569 10 1 0.000002701 0.000002451 -0.000006103 11 1 0.000007267 0.000000415 -0.000003203 12 1 0.000009018 -0.000010725 0.000001370 13 1 -0.000000089 0.000006348 0.000006839 14 1 -0.000035568 -0.000004301 0.000031267 15 6 0.000015887 0.000052474 0.000023590 16 6 -0.000102676 0.000028171 -0.000263481 17 6 0.000067612 0.000401232 0.000057211 18 1 0.000050192 0.000037246 -0.000052433 19 1 -0.000062012 0.000013495 0.000027420 20 1 -0.000026232 0.000055416 -0.000023349 21 1 0.000027937 -0.000031973 0.000017286 22 8 -0.000177997 -0.000249897 0.000087569 23 8 0.000157871 -0.000288742 0.000100281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401232 RMS 0.000086731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266599 RMS 0.000036804 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 --- -0.03894 -0.00084 0.00189 0.00369 0.00457 Eigenvalues --- 0.01336 0.01435 0.01494 0.01593 0.02274 Eigenvalues --- 0.02405 0.02514 0.02795 0.03173 0.03501 Eigenvalues --- 0.03566 0.03984 0.04262 0.04630 0.05129 Eigenvalues --- 0.05135 0.05420 0.07113 0.07151 0.07368 Eigenvalues --- 0.07438 0.07824 0.08407 0.09130 0.09432 Eigenvalues --- 0.09561 0.09979 0.10479 0.10900 0.11675 Eigenvalues --- 0.11714 0.12598 0.14482 0.18512 0.18931 Eigenvalues --- 0.23169 0.25301 0.25695 0.25729 0.28474 Eigenvalues --- 0.29200 0.29738 0.30245 0.31291 0.31680 Eigenvalues --- 0.31853 0.32533 0.33686 0.35072 0.35090 Eigenvalues --- 0.35789 0.35866 0.37203 0.38572 0.38892 Eigenvalues --- 0.41344 0.41457 0.43669 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.56939 -0.55512 0.17584 -0.17083 -0.15796 D76 R17 D5 D11 D44 1 0.15246 0.12411 -0.12012 0.11542 0.11442 RFO step: Lambda0=1.007942083D-08 Lambda=-8.46374800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06120307 RMS(Int)= 0.00232652 Iteration 2 RMS(Cart)= 0.00297983 RMS(Int)= 0.00063314 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00063313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66575 0.00001 0.00000 -0.00010 0.00014 2.66589 R2 2.61357 0.00000 0.00000 -0.00087 -0.00079 2.61278 R3 2.05289 0.00000 0.00000 -0.00028 -0.00028 2.05261 R4 2.61380 -0.00003 0.00000 -0.00017 -0.00003 2.61377 R5 2.05287 0.00000 0.00000 -0.00015 -0.00015 2.05272 R6 2.86183 -0.00002 0.00000 0.00154 0.00152 2.86335 R7 2.05652 0.00000 0.00000 -0.00024 -0.00024 2.05628 R8 4.34223 -0.00004 0.00000 -0.05162 -0.05159 4.29064 R9 2.94249 0.00003 0.00000 0.00065 0.00053 2.94302 R10 2.07457 0.00000 0.00000 0.00019 0.00019 2.07476 R11 2.07397 0.00000 0.00000 -0.00158 -0.00158 2.07240 R12 2.86168 0.00000 0.00000 -0.00217 -0.00223 2.85945 R13 2.07460 0.00000 0.00000 -0.00017 -0.00017 2.07443 R14 2.07399 -0.00001 0.00000 0.00133 0.00133 2.07532 R15 2.05650 0.00000 0.00000 0.00029 0.00029 2.05679 R16 4.34290 0.00002 0.00000 0.03735 0.03725 4.38015 R17 2.61500 -0.00004 0.00000 0.00036 -0.00019 2.61481 R18 2.04251 0.00000 0.00000 0.00014 0.00014 2.04265 R19 2.63164 0.00007 0.00000 -0.00505 -0.00535 2.62628 R20 2.04267 0.00001 0.00000 0.00061 0.00061 2.04328 R21 2.63141 0.00009 0.00000 0.01491 0.01495 2.64636 R22 2.08760 -0.00001 0.00000 0.00139 0.00139 2.08899 R23 2.06713 0.00002 0.00000 -0.00066 -0.00066 2.06647 R24 2.68415 0.00027 0.00000 0.01913 0.01930 2.70345 R25 2.68642 -0.00022 0.00000 -0.02086 -0.02036 2.66606 A1 2.06882 0.00000 0.00000 0.00543 0.00468 2.07350 A2 2.09092 0.00000 0.00000 -0.00207 -0.00169 2.08923 A3 2.09664 0.00000 0.00000 -0.00566 -0.00532 2.09132 A4 2.06874 0.00000 0.00000 -0.00519 -0.00588 2.06286 A5 2.09084 0.00000 0.00000 0.00153 0.00189 2.09274 A6 2.09659 0.00000 0.00000 0.00453 0.00486 2.10145 A7 2.10481 0.00002 0.00000 -0.01606 -0.01722 2.08759 A8 2.07648 -0.00001 0.00000 0.00211 0.00218 2.07866 A9 1.69976 -0.00001 0.00000 0.01103 0.01147 1.71122 A10 2.02384 0.00000 0.00000 0.00306 0.00378 2.02763 A11 1.64503 -0.00001 0.00000 0.02758 0.02710 1.67213 A12 1.73765 0.00000 0.00000 -0.01311 -0.01289 1.72476 A13 1.96913 0.00000 0.00000 0.00300 -0.00051 1.96863 A14 1.88503 0.00000 0.00000 -0.01089 -0.00992 1.87511 A15 1.92316 0.00000 0.00000 0.00545 0.00666 1.92981 A16 1.90570 0.00000 0.00000 -0.00051 0.00062 1.90632 A17 1.93722 0.00000 0.00000 -0.00180 -0.00088 1.93635 A18 1.83812 0.00000 0.00000 0.00448 0.00396 1.84208 A19 1.96916 -0.00001 0.00000 -0.00311 -0.00649 1.96267 A20 1.90561 0.00001 0.00000 0.00157 0.00278 1.90839 A21 1.93717 0.00000 0.00000 0.00136 0.00214 1.93931 A22 1.88520 0.00000 0.00000 0.01148 0.01253 1.89774 A23 1.92316 0.00000 0.00000 -0.00658 -0.00554 1.91763 A24 1.83805 0.00000 0.00000 -0.00438 -0.00488 1.83317 A25 2.10497 0.00000 0.00000 0.01869 0.01740 2.12238 A26 2.07680 -0.00001 0.00000 -0.00445 -0.00436 2.07244 A27 1.70000 -0.00002 0.00000 -0.01923 -0.01879 1.68121 A28 2.02419 0.00001 0.00000 -0.00235 -0.00160 2.02259 A29 1.64450 0.00000 0.00000 -0.02429 -0.02481 1.61969 A30 1.73592 0.00002 0.00000 0.01593 0.01625 1.75218 A31 1.86837 -0.00001 0.00000 -0.01127 -0.01240 1.85597 A32 1.54350 0.00004 0.00000 -0.01076 -0.01036 1.53314 A33 1.78766 -0.00004 0.00000 0.00118 0.00194 1.78960 A34 2.21858 -0.00004 0.00000 -0.00059 -0.00074 2.21784 A35 1.90158 0.00003 0.00000 0.00306 0.00269 1.90427 A36 2.03509 0.00001 0.00000 0.00951 0.00979 2.04488 A37 1.86864 0.00002 0.00000 0.01229 0.01094 1.87958 A38 1.54485 -0.00001 0.00000 0.02068 0.02106 1.56590 A39 1.78864 -0.00004 0.00000 -0.02437 -0.02336 1.76528 A40 2.21699 0.00003 0.00000 0.00196 0.00172 2.21871 A41 1.90194 -0.00005 0.00000 -0.00881 -0.00899 1.89295 A42 2.03490 0.00004 0.00000 0.00059 0.00086 2.03576 A43 1.92781 0.00001 0.00000 0.00255 0.00251 1.93032 A44 1.91840 0.00005 0.00000 0.00186 0.00207 1.92047 A45 1.91859 -0.00005 0.00000 -0.00074 -0.00057 1.91803 A46 1.91341 -0.00001 0.00000 -0.01134 -0.01119 1.90222 A47 1.91225 0.00005 0.00000 0.01333 0.01346 1.92571 A48 1.87257 -0.00004 0.00000 -0.00590 -0.00658 1.86599 A49 1.84954 -0.00005 0.00000 -0.01306 -0.01483 1.83471 A50 1.84875 0.00011 0.00000 0.00067 -0.00043 1.84831 D1 -0.00145 0.00002 0.00000 0.02847 0.02850 0.02705 D2 -2.89581 0.00002 0.00000 0.02394 0.02388 -2.87194 D3 2.89392 0.00001 0.00000 0.01731 0.01742 2.91134 D4 -0.00044 0.00000 0.00000 0.01278 0.01279 0.01235 D5 -0.58272 0.00000 0.00000 0.02040 0.02109 -0.56163 D6 2.98731 0.00000 0.00000 -0.01024 -0.00997 2.97735 D7 1.15194 -0.00001 0.00000 -0.01603 -0.01649 1.13544 D8 2.80592 0.00001 0.00000 0.03107 0.03166 2.83758 D9 0.09277 0.00002 0.00000 0.00043 0.00060 0.09338 D10 -1.74261 0.00000 0.00000 -0.00535 -0.00592 -1.74853 D11 0.58434 -0.00003 0.00000 0.01553 0.01492 0.59926 D12 -2.98793 0.00000 0.00000 -0.01217 -0.01237 -3.00030 D13 -1.15075 -0.00001 0.00000 -0.02030 -0.01994 -1.17070 D14 -2.80531 -0.00002 0.00000 0.01963 0.01912 -2.78619 D15 -0.09440 0.00001 0.00000 -0.00807 -0.00817 -0.10257 D16 1.74277 -0.00001 0.00000 -0.01620 -0.01574 1.72704 D17 -0.55247 0.00002 0.00000 -0.11413 -0.11412 -0.66659 D18 1.55553 0.00002 0.00000 -0.12033 -0.12039 1.43514 D19 -2.72843 0.00001 0.00000 -0.11816 -0.11772 -2.84615 D20 3.00744 -0.00001 0.00000 -0.08718 -0.08742 2.92001 D21 -1.16775 -0.00001 0.00000 -0.09338 -0.09369 -1.26144 D22 0.83147 -0.00001 0.00000 -0.09121 -0.09102 0.74045 D23 1.21336 0.00000 0.00000 -0.08720 -0.08774 1.12562 D24 -2.96183 0.00000 0.00000 -0.09340 -0.09400 -3.05583 D25 -0.96261 0.00000 0.00000 -0.09123 -0.09133 -1.05394 D26 0.99792 -0.00002 0.00000 -0.05759 -0.05778 0.94014 D27 -3.04300 0.00001 0.00000 -0.04522 -0.04519 -3.08820 D28 -1.00223 0.00005 0.00000 -0.04179 -0.04162 -1.04385 D29 -1.12479 -0.00003 0.00000 -0.04848 -0.04799 -1.17278 D30 1.11747 0.00000 0.00000 -0.03612 -0.03540 1.08207 D31 -3.12494 0.00003 0.00000 -0.03268 -0.03183 3.12641 D32 3.11228 -0.00003 0.00000 -0.05567 -0.05570 3.05658 D33 -0.92865 0.00000 0.00000 -0.04331 -0.04312 -0.97176 D34 1.11213 0.00003 0.00000 -0.03987 -0.03955 1.07258 D35 -0.00096 -0.00001 0.00000 0.15281 0.15263 0.15167 D36 2.09537 -0.00001 0.00000 0.16637 0.16617 2.26154 D37 -2.16922 0.00000 0.00000 0.16277 0.16311 -2.00610 D38 -2.09712 0.00000 0.00000 0.16497 0.16504 -1.93208 D39 -0.00079 -0.00001 0.00000 0.17854 0.17857 0.17778 D40 2.01780 0.00000 0.00000 0.17494 0.17552 2.19332 D41 2.16731 0.00000 0.00000 0.16086 0.16036 2.32767 D42 -2.01955 -0.00001 0.00000 0.17443 0.17390 -1.84565 D43 -0.00095 0.00000 0.00000 0.17083 0.17084 0.16989 D44 0.55339 -0.00001 0.00000 -0.11881 -0.11872 0.43467 D45 -3.00435 -0.00002 0.00000 -0.08975 -0.08932 -3.09367 D46 -1.21243 0.00001 0.00000 -0.08475 -0.08402 -1.29645 D47 -1.55463 -0.00001 0.00000 -0.12668 -0.12667 -1.68130 D48 1.17082 -0.00002 0.00000 -0.09761 -0.09727 1.07355 D49 2.96274 0.00001 0.00000 -0.09261 -0.09197 2.87077 D50 2.72932 -0.00001 0.00000 -0.12436 -0.12485 2.60447 D51 -0.82842 -0.00002 0.00000 -0.09530 -0.09544 -0.92386 D52 0.96350 0.00001 0.00000 -0.09030 -0.09015 0.87336 D53 -0.99410 -0.00002 0.00000 -0.06077 -0.06060 -1.05470 D54 3.04569 0.00001 0.00000 -0.05380 -0.05369 2.99200 D55 1.00511 -0.00001 0.00000 -0.06115 -0.06149 0.94363 D56 1.12871 -0.00002 0.00000 -0.04969 -0.05012 1.07859 D57 -1.11469 0.00001 0.00000 -0.04272 -0.04321 -1.15789 D58 3.12792 -0.00001 0.00000 -0.05007 -0.05100 3.07692 D59 -3.10842 -0.00001 0.00000 -0.05488 -0.05484 3.11992 D60 0.93137 0.00002 0.00000 -0.04791 -0.04793 0.88344 D61 -1.10921 0.00000 0.00000 -0.05527 -0.05573 -1.16493 D62 -0.00220 0.00003 0.00000 0.07012 0.07016 0.06795 D63 -1.77184 0.00000 0.00000 0.03136 0.03177 -1.74007 D64 1.92041 -0.00003 0.00000 0.04398 0.04441 1.96482 D65 1.76615 0.00005 0.00000 0.04608 0.04579 1.81194 D66 -0.00349 0.00003 0.00000 0.00732 0.00741 0.00392 D67 -2.59442 0.00000 0.00000 0.01993 0.02004 -2.57438 D68 -1.92340 0.00007 0.00000 0.07276 0.07264 -1.85077 D69 2.59014 0.00005 0.00000 0.03401 0.03425 2.62440 D70 -0.00079 0.00001 0.00000 0.04662 0.04689 0.04610 D71 -2.15421 0.00003 0.00000 -0.06663 -0.06548 -2.21969 D72 -0.17940 0.00000 0.00000 -0.07758 -0.07750 -0.25690 D73 2.47901 0.00000 0.00000 -0.05737 -0.05712 2.42190 D74 2.15616 0.00001 0.00000 0.00632 0.00577 2.16193 D75 0.18045 0.00002 0.00000 0.00732 0.00757 0.18802 D76 -2.47506 -0.00001 0.00000 0.01755 0.01796 -2.45710 D77 -1.79635 0.00006 0.00000 0.08531 0.08542 -1.71093 D78 2.36465 0.00003 0.00000 0.08825 0.08817 2.45281 D79 0.28935 0.00000 0.00000 0.08198 0.08200 0.37135 D80 1.79584 -0.00001 0.00000 -0.05695 -0.05711 1.73873 D81 -2.36578 0.00000 0.00000 -0.04568 -0.04556 -2.41134 D82 -0.28973 -0.00001 0.00000 -0.05529 -0.05540 -0.34513 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.302170 0.001800 NO RMS Displacement 0.061145 0.001200 NO Predicted change in Energy=-2.693751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818905 -0.708555 1.532426 2 6 0 -0.762877 0.701028 1.523163 3 6 0 -1.072673 1.359600 0.346980 4 6 0 -2.133654 0.790194 -0.572794 5 6 0 -2.093054 -0.764693 -0.651006 6 6 0 -1.147446 -1.369868 0.363504 7 1 0 -0.907158 2.433122 0.282186 8 1 0 -0.272354 1.228875 2.336001 9 1 0 -0.380477 -1.259215 2.359697 10 1 0 -3.110387 1.107234 -0.184337 11 1 0 -2.056359 1.235127 -1.572160 12 1 0 -3.100508 -1.163974 -0.475965 13 1 0 -1.823941 -1.103133 -1.660512 14 1 0 -1.040500 -2.452386 0.326809 15 6 0 0.730159 -0.723453 -0.832021 16 6 0 0.700379 0.658867 -0.886093 17 6 0 2.582030 0.041357 0.168490 18 1 0 0.424060 -1.412602 -1.606473 19 1 0 0.363194 1.272592 -1.709963 20 1 0 3.442446 0.007221 -0.524712 21 1 0 2.925232 0.088086 1.205715 22 8 0 1.769594 -1.123917 -0.000961 23 8 0 1.769223 1.155302 -0.129635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410727 0.000000 3 C 2.397279 1.383148 0.000000 4 C 2.899442 2.505996 1.515219 0.000000 5 C 2.528632 2.940190 2.559252 1.557382 0.000000 6 C 1.382625 2.404436 2.730542 2.552475 1.513156 7 H 3.382459 2.135648 1.088138 2.221373 3.535989 8 H 2.167507 1.086251 2.147976 3.481087 4.026347 9 H 1.086196 2.165311 3.374664 3.984120 3.498829 10 H 3.390465 2.931102 2.120911 1.097916 2.181021 11 H 3.866219 3.396967 2.160146 1.096664 2.202079 12 H 3.073558 3.597119 3.340327 2.182420 1.097739 13 H 3.370555 3.810071 3.264887 2.205389 1.098211 14 H 2.131564 3.384133 3.812176 3.538163 2.216371 15 C 2.826735 3.131325 2.996557 3.249577 2.829310 16 C 3.166592 2.819116 2.270508 2.854320 3.144050 17 C 3.740193 3.668611 3.889277 4.831970 4.814322 18 H 3.448671 3.958646 3.706925 3.530255 2.769217 19 H 3.979371 3.470998 2.510039 2.785697 3.362302 20 H 4.785735 4.728626 4.793232 5.631007 5.590488 21 H 3.841866 3.752148 4.282221 5.408176 5.418287 22 O 3.037125 3.473728 3.790435 4.384764 3.933401 23 O 3.596501 3.057718 2.888818 3.944888 4.344581 6 7 8 9 10 6 C 0.000000 7 H 3.811442 0.000000 8 H 3.377869 2.464009 0.000000 9 H 2.141325 4.269286 2.490551 0.000000 10 H 3.207694 2.613397 3.797543 4.418664 0.000000 11 H 3.370300 2.488867 4.296095 4.948719 1.747393 12 H 2.135779 4.280734 4.650950 3.930473 2.289875 13 H 2.150683 4.137593 4.880349 4.274346 2.952923 14 H 1.088407 4.887532 4.263636 2.447840 4.149289 15 C 2.317873 3.726423 3.853957 3.421640 4.303568 16 C 3.015248 2.664025 3.413650 3.922046 3.900696 17 C 3.992315 4.231772 3.775687 3.907598 5.802085 18 H 2.520371 4.486510 4.796405 4.049854 4.567752 19 H 3.682920 2.632352 4.095809 4.850281 3.797452 20 H 4.873645 5.045308 4.845189 4.953627 6.653232 21 H 4.407000 4.586863 3.578198 3.751614 6.276910 22 O 2.949991 4.460684 3.894429 3.195906 5.368973 23 O 3.889297 2.994233 3.202001 4.080181 4.880153 11 12 13 14 15 11 H 0.000000 12 H 2.836825 0.000000 13 H 2.351443 1.742549 0.000000 14 H 4.270341 2.558923 2.526600 0.000000 15 C 3.485473 3.872318 2.711823 2.732642 0.000000 16 C 2.898684 4.235292 3.174360 3.765858 1.383698 17 C 5.096038 5.844603 4.905883 4.400743 2.239505 18 H 3.628240 3.709777 2.269846 2.638876 1.080925 19 H 2.423764 4.410991 3.229563 4.471494 2.211253 20 H 5.730773 6.647129 5.500705 5.183779 2.825743 21 H 5.817950 6.380066 5.673526 4.790981 3.103112 22 O 4.761478 4.893376 3.958287 3.125523 1.389769 23 O 4.089294 5.404930 4.511645 4.595465 2.258920 16 17 18 19 20 16 C 0.000000 17 C 2.243675 0.000000 18 H 2.210494 3.149814 0.000000 19 H 1.081255 3.157176 2.687877 0.000000 20 H 2.841509 1.105446 3.506674 3.533805 0.000000 21 H 3.106674 1.093529 4.051707 4.058112 1.807879 22 O 2.259425 1.430604 2.114585 3.262193 2.086198 23 O 1.400394 1.410818 3.253405 2.118516 2.067329 21 22 23 21 H 0.000000 22 O 2.064102 0.000000 23 O 2.063605 2.282848 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 0.845271 0.760922 1.438036 2 6 0 0.774365 -0.647145 1.487725 3 6 0 1.049231 -1.356443 0.332545 4 6 0 2.093913 -0.836982 -0.634248 5 6 0 2.067657 0.713804 -0.775001 6 6 0 1.152793 1.370416 0.235705 7 1 0 0.871052 -2.429759 0.315578 8 1 0 0.297838 -1.135917 2.332690 9 1 0 0.432396 1.349691 2.252105 10 1 0 3.076252 -1.149065 -0.256050 11 1 0 1.988248 -1.321244 -1.612510 12 1 0 3.083092 1.108384 -0.639987 13 1 0 1.778156 1.013988 -1.790946 14 1 0 1.056283 2.451695 0.157285 15 6 0 -0.759337 0.697356 -0.888253 16 6 0 -0.745247 -0.686269 -0.886441 17 6 0 -2.594758 -0.005059 0.185631 18 1 0 -0.464580 1.350944 -1.697166 19 1 0 -0.434156 -1.336756 -1.692171 20 1 0 -3.471011 0.010667 -0.488121 21 1 0 -2.913667 -0.005700 1.231625 22 8 0 -1.774491 1.143052 -0.050234 23 8 0 -1.800913 -1.139369 -0.085583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9613019 1.0021375 0.9299571 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8677913545 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.017063 0.000872 0.005199 Ang= 2.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508033901 A.U. after 12 cycles NFock= 12 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 0.000152678 0.000249585 -0.000011710 2 6 0.000089508 -0.000440981 0.000319144 3 6 -0.000251286 0.000330872 -0.000535929 4 6 -0.000011614 -0.000533464 -0.000152021 5 6 -0.000268822 0.001045141 -0.000127545 6 6 0.000113954 -0.000625898 0.000222756 7 1 -0.000121581 0.000023000 0.000150199 8 1 0.000001997 -0.000113925 -0.000033764 9 1 -0.000204918 -0.000091073 0.000159425 10 1 -0.000162376 -0.000188031 -0.000198287 11 1 0.000231901 -0.000157747 -0.000139178 12 1 -0.000075125 0.000317849 0.000445004 13 1 -0.000266753 0.000079149 -0.000073105 14 1 0.000176028 0.000005191 -0.000247683 15 6 -0.001528673 -0.001032348 -0.000130947 16 6 0.002486368 0.000434999 0.001914311 17 6 -0.000820070 -0.005937811 0.000199405 18 1 -0.000424805 -0.000386832 0.000429460 19 1 0.000674301 -0.000175003 -0.000154375 20 1 -0.000182215 -0.000961741 0.000198469 21 1 -0.000289891 0.000659498 -0.000099423 22 8 0.004123957 0.003467665 -0.001196399 23 8 -0.003442562 0.004031906 -0.000937808 ------------------------------------------------------------------- Cartesian Forces: Max 0.005937811 RMS 0.001291135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003958153 RMS 0.000536907 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00058 0.00200 0.00375 0.00458 Eigenvalues --- 0.01336 0.01435 0.01495 0.01592 0.02274 Eigenvalues --- 0.02410 0.02517 0.02795 0.03172 0.03502 Eigenvalues --- 0.03565 0.03982 0.04262 0.04633 0.05127 Eigenvalues --- 0.05134 0.05418 0.07109 0.07150 0.07368 Eigenvalues --- 0.07437 0.07823 0.08406 0.09117 0.09440 Eigenvalues --- 0.09606 0.09964 0.10478 0.10914 0.11671 Eigenvalues --- 0.11709 0.12579 0.14464 0.18440 0.18917 Eigenvalues --- 0.23088 0.25287 0.25545 0.25667 0.28445 Eigenvalues --- 0.29000 0.29732 0.30241 0.31286 0.31677 Eigenvalues --- 0.31797 0.32533 0.33684 0.35071 0.35089 Eigenvalues --- 0.35788 0.35866 0.37115 0.38572 0.38879 Eigenvalues --- 0.41309 0.41403 0.43662 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.56814 -0.55632 0.17604 -0.17063 -0.15828 D76 R17 D5 D65 D11 1 0.15292 0.12383 -0.12130 0.11660 0.11430 RFO step: Lambda0=2.610299841D-07 Lambda=-5.73642768D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03168450 RMS(Int)= 0.00069167 Iteration 2 RMS(Cart)= 0.00090599 RMS(Int)= 0.00019603 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00019603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66589 -0.00011 0.00000 -0.00025 -0.00020 2.66569 R2 2.61278 0.00010 0.00000 0.00097 0.00099 2.61378 R3 2.05261 0.00009 0.00000 0.00026 0.00026 2.05287 R4 2.61377 0.00051 0.00000 0.00029 0.00032 2.61409 R5 2.05272 -0.00008 0.00000 0.00008 0.00008 2.05279 R6 2.86335 0.00020 0.00000 -0.00122 -0.00122 2.86213 R7 2.05628 -0.00001 0.00000 0.00002 0.00002 2.05630 R8 4.29064 0.00020 0.00000 0.03374 0.03378 4.32442 R9 2.94302 -0.00090 0.00000 -0.00174 -0.00176 2.94126 R10 2.07476 0.00002 0.00000 0.00002 0.00002 2.07478 R11 2.07240 0.00008 0.00000 0.00085 0.00085 2.07324 R12 2.85945 0.00053 0.00000 0.00251 0.00249 2.86194 R13 2.07443 0.00002 0.00000 0.00001 0.00001 2.07444 R14 2.07532 -0.00002 0.00000 -0.00068 -0.00068 2.07463 R15 2.05679 0.00002 0.00000 -0.00012 -0.00012 2.05667 R16 4.38015 0.00013 0.00000 -0.02276 -0.02282 4.35732 R17 2.61481 0.00086 0.00000 0.00111 0.00098 2.61579 R18 2.04265 0.00006 0.00000 -0.00020 -0.00020 2.04246 R19 2.62628 0.00024 0.00000 0.00509 0.00497 2.63125 R20 2.04328 -0.00019 0.00000 -0.00041 -0.00041 2.04287 R21 2.64636 -0.00167 0.00000 -0.01255 -0.01250 2.63386 R22 2.08899 -0.00024 0.00000 -0.00140 -0.00140 2.08759 R23 2.06647 -0.00016 0.00000 0.00047 0.00047 2.06694 R24 2.70345 -0.00396 0.00000 -0.02047 -0.02048 2.68297 R25 2.66606 0.00349 0.00000 0.02095 0.02112 2.68718 A1 2.07350 0.00002 0.00000 -0.00276 -0.00294 2.07056 A2 2.08923 0.00003 0.00000 0.00131 0.00140 2.09063 A3 2.09132 -0.00002 0.00000 0.00306 0.00313 2.09446 A4 2.06286 0.00001 0.00000 0.00448 0.00431 2.06716 A5 2.09274 -0.00007 0.00000 -0.00196 -0.00187 2.09087 A6 2.10145 0.00007 0.00000 -0.00293 -0.00285 2.09860 A7 2.08759 -0.00015 0.00000 0.00912 0.00879 2.09638 A8 2.07866 0.00011 0.00000 -0.00145 -0.00143 2.07723 A9 1.71122 -0.00005 0.00000 -0.00705 -0.00693 1.70430 A10 2.02763 0.00000 0.00000 -0.00109 -0.00090 2.02673 A11 1.67213 0.00019 0.00000 -0.01364 -0.01373 1.65840 A12 1.72476 -0.00006 0.00000 0.00605 0.00610 1.73086 A13 1.96863 0.00010 0.00000 0.00158 0.00070 1.96932 A14 1.87511 0.00010 0.00000 0.00504 0.00528 1.88039 A15 1.92981 0.00005 0.00000 -0.00305 -0.00274 1.92707 A16 1.90632 -0.00023 0.00000 -0.00219 -0.00189 1.90443 A17 1.93635 -0.00008 0.00000 -0.00003 0.00019 1.93654 A18 1.84208 0.00007 0.00000 -0.00138 -0.00151 1.84057 A19 1.96267 0.00024 0.00000 0.00640 0.00552 1.96819 A20 1.90839 -0.00018 0.00000 -0.00273 -0.00240 1.90599 A21 1.93931 -0.00020 0.00000 -0.00188 -0.00170 1.93762 A22 1.89774 -0.00004 0.00000 -0.00791 -0.00763 1.89011 A23 1.91763 0.00005 0.00000 0.00225 0.00252 1.92014 A24 1.83317 0.00013 0.00000 0.00341 0.00327 1.83644 A25 2.12238 -0.00024 0.00000 -0.00958 -0.00990 2.11248 A26 2.07244 0.00006 0.00000 0.00352 0.00351 2.07595 A27 1.68121 0.00002 0.00000 0.01043 0.01055 1.69176 A28 2.02259 0.00016 0.00000 -0.00039 -0.00021 2.02238 A29 1.61969 0.00004 0.00000 0.01329 0.01312 1.63281 A30 1.75218 -0.00005 0.00000 -0.00783 -0.00772 1.74446 A31 1.85597 0.00008 0.00000 0.00889 0.00865 1.86462 A32 1.53314 -0.00024 0.00000 0.00366 0.00372 1.53686 A33 1.78960 0.00064 0.00000 0.00597 0.00615 1.79575 A34 2.21784 0.00030 0.00000 0.00281 0.00277 2.22060 A35 1.90427 -0.00056 0.00000 -0.00432 -0.00460 1.89968 A36 2.04488 0.00007 0.00000 -0.00801 -0.00786 2.03702 A37 1.87958 -0.00024 0.00000 -0.00703 -0.00742 1.87216 A38 1.56590 0.00015 0.00000 -0.01017 -0.01012 1.55578 A39 1.76528 -0.00007 0.00000 0.00887 0.00928 1.77455 A40 2.21871 -0.00031 0.00000 -0.00368 -0.00370 2.21501 A41 1.89295 0.00076 0.00000 0.00972 0.00955 1.90250 A42 2.03576 -0.00041 0.00000 -0.00082 -0.00075 2.03502 A43 1.93032 0.00014 0.00000 -0.00118 -0.00122 1.92910 A44 1.92047 -0.00102 0.00000 -0.00338 -0.00326 1.91721 A45 1.91803 0.00057 0.00000 0.00050 0.00058 1.91860 A46 1.90222 0.00029 0.00000 0.01186 0.01198 1.91420 A47 1.92571 -0.00076 0.00000 -0.01365 -0.01353 1.91217 A48 1.86599 0.00081 0.00000 0.00614 0.00569 1.87168 A49 1.83471 0.00053 0.00000 0.01500 0.01410 1.84881 A50 1.84831 -0.00144 0.00000 -0.00137 -0.00197 1.84635 D1 0.02705 -0.00002 0.00000 -0.01248 -0.01246 0.01460 D2 -2.87194 -0.00010 0.00000 -0.01021 -0.01023 -2.88216 D3 2.91134 0.00011 0.00000 -0.00504 -0.00500 2.90634 D4 0.01235 0.00003 0.00000 -0.00277 -0.00277 0.00958 D5 -0.56163 0.00003 0.00000 -0.01229 -0.01208 -0.57371 D6 2.97735 0.00002 0.00000 0.00635 0.00643 2.98378 D7 1.13544 0.00005 0.00000 0.00832 0.00817 1.14361 D8 2.83758 -0.00011 0.00000 -0.01947 -0.01929 2.81829 D9 0.09338 -0.00012 0.00000 -0.00084 -0.00078 0.09260 D10 -1.74853 -0.00009 0.00000 0.00113 0.00095 -1.74758 D11 0.59926 -0.00001 0.00000 -0.00826 -0.00842 0.59084 D12 -3.00030 -0.00010 0.00000 0.00735 0.00727 -2.99303 D13 -1.17070 -0.00017 0.00000 0.00975 0.00982 -1.16088 D14 -2.78619 0.00004 0.00000 -0.01040 -0.01051 -2.79670 D15 -0.10257 -0.00005 0.00000 0.00521 0.00517 -0.09739 D16 1.72704 -0.00012 0.00000 0.00761 0.00772 1.73476 D17 -0.66659 0.00008 0.00000 0.05816 0.05811 -0.60847 D18 1.43514 -0.00008 0.00000 0.05978 0.05974 1.49489 D19 -2.84615 0.00008 0.00000 0.05937 0.05946 -2.78669 D20 2.92001 0.00015 0.00000 0.04319 0.04310 2.96311 D21 -1.26144 -0.00001 0.00000 0.04481 0.04473 -1.21671 D22 0.74045 0.00015 0.00000 0.04440 0.04444 0.78489 D23 1.12562 0.00011 0.00000 0.04374 0.04358 1.16920 D24 -3.05583 -0.00005 0.00000 0.04536 0.04521 -3.01063 D25 -1.05394 0.00011 0.00000 0.04495 0.04493 -1.00902 D26 0.94014 0.00020 0.00000 0.02842 0.02832 0.96846 D27 -3.08820 -0.00013 0.00000 0.01851 0.01853 -3.06967 D28 -1.04385 -0.00053 0.00000 0.01630 0.01637 -1.02748 D29 -1.17278 0.00032 0.00000 0.02355 0.02362 -1.14915 D30 1.08207 -0.00001 0.00000 0.01364 0.01384 1.09590 D31 3.12641 -0.00041 0.00000 0.01142 0.01168 3.13810 D32 3.05658 0.00029 0.00000 0.02660 0.02653 3.08311 D33 -0.97176 -0.00005 0.00000 0.01669 0.01674 -0.95502 D34 1.07258 -0.00044 0.00000 0.01447 0.01459 1.08717 D35 0.15167 -0.00010 0.00000 -0.07714 -0.07719 0.07448 D36 2.26154 -0.00012 0.00000 -0.08484 -0.08489 2.17665 D37 -2.00610 -0.00019 0.00000 -0.08340 -0.08331 -2.08941 D38 -1.93208 -0.00013 0.00000 -0.08299 -0.08299 -2.01507 D39 0.17778 -0.00016 0.00000 -0.09069 -0.09069 0.08710 D40 2.19332 -0.00022 0.00000 -0.08925 -0.08910 2.10422 D41 2.32767 -0.00003 0.00000 -0.07999 -0.08014 2.24753 D42 -1.84565 -0.00005 0.00000 -0.08770 -0.08784 -1.93349 D43 0.16989 -0.00012 0.00000 -0.08626 -0.08625 0.08364 D44 0.43467 0.00011 0.00000 0.06066 0.06067 0.49534 D45 -3.09367 0.00010 0.00000 0.04345 0.04358 -3.05009 D46 -1.29645 0.00009 0.00000 0.04136 0.04157 -1.25488 D47 -1.68130 0.00021 0.00000 0.06541 0.06539 -1.61591 D48 1.07355 0.00020 0.00000 0.04820 0.04830 1.12185 D49 2.87077 0.00020 0.00000 0.04611 0.04629 2.91706 D50 2.60447 0.00006 0.00000 0.06451 0.06436 2.66883 D51 -0.92386 0.00005 0.00000 0.04729 0.04727 -0.87659 D52 0.87336 0.00004 0.00000 0.04520 0.04526 0.91862 D53 -1.05470 0.00015 0.00000 0.03000 0.03006 -1.02464 D54 2.99200 -0.00010 0.00000 0.02415 0.02418 3.01618 D55 0.94363 -0.00017 0.00000 0.03110 0.03092 0.97455 D56 1.07859 -0.00008 0.00000 0.02377 0.02372 1.10231 D57 -1.15789 -0.00033 0.00000 0.01792 0.01783 -1.14006 D58 3.07692 -0.00040 0.00000 0.02487 0.02457 3.10149 D59 3.11992 0.00009 0.00000 0.02527 0.02533 -3.13793 D60 0.88344 -0.00016 0.00000 0.01942 0.01945 0.90289 D61 -1.16493 -0.00023 0.00000 0.02637 0.02619 -1.13874 D62 0.06795 -0.00025 0.00000 -0.03508 -0.03506 0.03289 D63 -1.74007 -0.00009 0.00000 -0.01340 -0.01330 -1.75338 D64 1.96482 -0.00010 0.00000 -0.02378 -0.02358 1.94124 D65 1.81194 -0.00037 0.00000 -0.02174 -0.02176 1.79018 D66 0.00392 -0.00021 0.00000 -0.00006 0.00000 0.00391 D67 -2.57438 -0.00022 0.00000 -0.01045 -0.01028 -2.58466 D68 -1.85077 -0.00078 0.00000 -0.04425 -0.04419 -1.89495 D69 2.62440 -0.00062 0.00000 -0.02256 -0.02244 2.60196 D70 0.04610 -0.00063 0.00000 -0.03295 -0.03271 0.01339 D71 -2.21969 0.00016 0.00000 0.04591 0.04631 -2.17338 D72 -0.25690 0.00033 0.00000 0.05705 0.05714 -0.19975 D73 2.42190 0.00007 0.00000 0.04060 0.04086 2.46275 D74 2.16193 -0.00008 0.00000 -0.01042 -0.01045 2.15148 D75 0.18802 -0.00006 0.00000 -0.01002 -0.00985 0.17817 D76 -2.45710 -0.00005 0.00000 -0.01764 -0.01739 -2.47448 D77 -1.71093 -0.00080 0.00000 -0.06514 -0.06510 -1.77603 D78 2.45281 -0.00051 0.00000 -0.06912 -0.06921 2.38361 D79 0.37135 -0.00021 0.00000 -0.06279 -0.06287 0.30848 D80 1.73873 -0.00040 0.00000 0.04500 0.04489 1.78362 D81 -2.41134 -0.00036 0.00000 0.03482 0.03491 -2.37643 D82 -0.34513 0.00004 0.00000 0.04518 0.04513 -0.30000 Item Value Threshold Converged? Maximum Force 0.003958 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.160641 0.001800 NO RMS Displacement 0.031687 0.001200 NO Predicted change in Energy=-3.319365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797987 -0.706758 1.530280 2 6 0 -0.771073 0.703595 1.524378 3 6 0 -1.089297 1.363667 0.351092 4 6 0 -2.125465 0.784543 -0.589599 5 6 0 -2.104358 -0.771301 -0.627487 6 6 0 -1.123693 -1.368403 0.360131 7 1 0 -0.937540 2.439609 0.292936 8 1 0 -0.292220 1.237798 2.340070 9 1 0 -0.347508 -1.251627 2.355085 10 1 0 -3.112860 1.122528 -0.248638 11 1 0 -2.004712 1.203224 -1.596466 12 1 0 -3.106475 -1.151903 -0.390958 13 1 0 -1.888400 -1.137622 -1.639635 14 1 0 -1.002648 -2.449049 0.314905 15 6 0 0.721871 -0.709560 -0.854987 16 6 0 0.709742 0.674305 -0.883796 17 6 0 2.578778 0.019144 0.174817 18 1 0 0.401236 -1.382759 -1.637400 19 1 0 0.373116 1.303862 -1.695577 20 1 0 3.466213 0.003824 -0.482904 21 1 0 2.880654 0.049760 1.225668 22 8 0 1.784125 -1.133552 -0.060871 23 8 0 1.774523 1.153483 -0.122707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410622 0.000000 3 C 2.400418 1.383315 0.000000 4 C 2.912055 2.511937 1.514572 0.000000 5 C 2.523238 2.929759 2.558526 1.556449 0.000000 6 C 1.383151 2.402704 2.732301 2.557481 1.514472 7 H 3.383803 2.134925 1.088147 2.220197 3.538161 8 H 2.166301 1.086291 2.146441 3.485569 4.015809 9 H 1.086331 2.166189 3.377277 3.997284 3.494706 10 H 3.445210 2.966994 2.124295 1.097924 2.178805 11 H 3.857558 3.392810 2.157941 1.097112 2.201726 12 H 3.036186 3.544783 3.308737 2.179831 1.097745 13 H 3.379794 3.827463 3.295149 2.203064 1.097849 14 H 2.134151 3.384615 3.813872 3.540475 2.217365 15 C 2.828334 3.144402 3.005532 3.226468 2.836043 16 C 3.163597 2.827185 2.288386 2.852561 3.174056 17 C 3.710358 3.675771 3.910702 4.827014 4.816665 18 H 3.453884 3.965352 3.703869 3.489885 2.769803 19 H 3.977465 3.469524 2.516164 2.781328 3.403674 20 H 4.768778 4.740617 4.826737 5.646926 5.626099 21 H 3.767958 3.721806 4.272206 5.375531 5.381326 22 O 3.062877 3.523799 3.829147 4.386745 3.946210 23 O 3.579200 3.065183 2.910348 3.945125 4.359509 6 7 8 9 10 6 C 0.000000 7 H 3.813151 0.000000 8 H 3.376950 2.459989 0.000000 9 H 2.143814 4.269170 2.490084 0.000000 10 H 3.245323 2.600004 3.830236 4.479191 0.000000 11 H 3.349288 2.497467 4.293034 4.938357 1.746752 12 H 2.131298 4.250994 4.592300 3.893918 2.278889 13 H 2.153393 4.175589 4.901884 4.283122 2.922748 14 H 1.088345 4.889141 4.266011 2.454661 4.186495 15 C 2.305795 3.740138 3.876722 3.426655 4.292944 16 C 3.013552 2.685988 3.422684 3.913737 3.900848 17 C 3.958272 4.270491 3.796850 3.864139 5.813047 18 H 2.513115 4.486536 4.813364 4.064203 4.533651 19 H 3.688817 2.638545 4.090658 4.843313 3.778696 20 H 4.864252 5.091956 4.859804 4.916788 6.677618 21 H 4.335336 4.599997 3.566575 3.659265 6.264712 22 O 2.947508 4.505565 3.962200 3.224072 5.394962 23 O 3.872040 3.030208 3.216179 4.053026 4.889103 11 12 13 14 15 11 H 0.000000 12 H 2.865965 0.000000 13 H 2.344131 1.744450 0.000000 14 H 4.242236 2.570393 2.514881 0.000000 15 C 3.412152 3.881653 2.759063 2.714486 0.000000 16 C 2.855856 4.259278 3.256488 3.758259 1.384218 17 C 5.054490 5.832114 4.958430 4.351806 2.244907 18 H 3.532360 3.729739 2.302723 2.630468 1.080821 19 H 2.382019 4.454253 3.328427 4.474272 2.209545 20 H 5.710482 6.674159 5.595785 5.159826 2.859856 21 H 5.758621 6.316898 5.688912 4.706758 3.092901 22 O 4.708912 4.901761 3.997493 3.104487 1.392398 23 O 4.056730 5.404712 4.579000 4.569729 2.261689 16 17 18 19 20 16 C 0.000000 17 C 2.245705 0.000000 18 H 2.212376 3.160878 0.000000 19 H 1.081040 3.164462 2.687398 0.000000 20 H 2.865029 1.104705 3.556622 3.567622 0.000000 21 H 3.090753 1.093780 4.049294 4.048974 1.806712 22 O 2.258285 1.419764 2.111854 3.256409 2.073923 23 O 1.393781 1.421996 3.257719 2.111984 2.076842 21 22 23 21 H 0.000000 22 O 2.063441 0.000000 23 O 2.063939 2.287891 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 0.828064 0.732192 1.454479 2 6 0 0.794488 -0.677858 1.476565 3 6 0 1.077535 -1.361952 0.308036 4 6 0 2.090317 -0.806322 -0.671493 5 6 0 2.075367 0.748596 -0.738850 6 6 0 1.124777 1.369575 0.263341 7 1 0 0.919282 -2.438017 0.274828 8 1 0 0.335605 -1.193840 2.315145 9 1 0 0.402773 1.295097 2.280543 10 1 0 3.085075 -1.142774 -0.351034 11 1 0 1.940210 -1.243622 -1.666426 12 1 0 3.085311 1.128510 -0.537051 13 1 0 1.833572 1.096531 -1.751643 14 1 0 1.007534 2.449763 0.200549 15 6 0 -0.756271 0.697031 -0.888195 16 6 0 -0.751322 -0.687176 -0.890576 17 6 0 -2.587738 -0.002219 0.205600 18 1 0 -0.453995 1.353434 -1.691899 19 1 0 -0.439876 -1.333917 -1.698892 20 1 0 -3.492705 0.005038 -0.427925 21 1 0 -2.860972 -0.011111 1.264665 22 8 0 -1.794496 1.141641 -0.073835 23 8 0 -1.797144 -1.146179 -0.091704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9558089 1.0001416 0.9282283 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3909410662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008872 -0.000425 -0.003025 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508339168 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.000078281 -0.000052132 -0.000101661 2 6 0.000039715 -0.000022983 0.000036366 3 6 -0.000027737 -0.000100447 -0.000035661 4 6 -0.000068573 0.000103292 0.000097624 5 6 0.000068435 -0.000153318 -0.000007391 6 6 0.000019587 0.000160373 0.000045613 7 1 -0.000075101 0.000015415 0.000015140 8 1 -0.000027231 0.000003837 0.000010326 9 1 -0.000016391 -0.000006887 0.000009936 10 1 -0.000012626 0.000095315 -0.000151151 11 1 0.000136761 -0.000017163 0.000014174 12 1 0.000016392 0.000009543 0.000103257 13 1 -0.000132855 -0.000077738 -0.000012087 14 1 0.000098626 0.000021710 -0.000036894 15 6 0.000444570 0.000294026 0.000112306 16 6 -0.000296609 -0.000052891 0.000098176 17 6 -0.000112760 0.000923409 -0.000170717 18 1 -0.000076879 0.000023523 0.000027667 19 1 0.000060690 0.000044222 -0.000004300 20 1 0.000096075 0.000196731 0.000044164 21 1 -0.000015859 -0.000142639 -0.000015412 22 8 -0.000509492 -0.000601388 0.000012358 23 8 0.000469542 -0.000663811 -0.000091833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923409 RMS 0.000204563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641691 RMS 0.000084785 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00023 0.00222 0.00370 0.00456 Eigenvalues --- 0.01336 0.01435 0.01496 0.01593 0.02274 Eigenvalues --- 0.02420 0.02517 0.02795 0.03173 0.03510 Eigenvalues --- 0.03576 0.03984 0.04262 0.04638 0.05129 Eigenvalues --- 0.05136 0.05420 0.07113 0.07151 0.07369 Eigenvalues --- 0.07439 0.07825 0.08407 0.09128 0.09466 Eigenvalues --- 0.09674 0.09976 0.10479 0.10940 0.11675 Eigenvalues --- 0.11713 0.12610 0.14478 0.18502 0.18929 Eigenvalues --- 0.23258 0.25304 0.25666 0.25713 0.28469 Eigenvalues --- 0.29206 0.29737 0.30244 0.31289 0.31679 Eigenvalues --- 0.31846 0.32533 0.33686 0.35072 0.35090 Eigenvalues --- 0.35789 0.35866 0.37192 0.38572 0.38891 Eigenvalues --- 0.41337 0.41447 0.43668 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.56868 -0.55587 0.17615 -0.17038 -0.15810 D76 R17 D5 D65 D11 1 0.15312 0.12406 -0.12057 0.11552 0.11496 RFO step: Lambda0=1.491370486D-08 Lambda=-1.92635561D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05527014 RMS(Int)= 0.00185711 Iteration 2 RMS(Cart)= 0.00231812 RMS(Int)= 0.00048601 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00048601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66569 -0.00002 0.00000 -0.00019 -0.00015 2.66554 R2 2.61378 -0.00012 0.00000 -0.00236 -0.00235 2.61143 R3 2.05287 0.00001 0.00000 0.00015 0.00015 2.05302 R4 2.61409 0.00003 0.00000 0.00088 0.00090 2.61499 R5 2.05279 0.00000 0.00000 -0.00006 -0.00006 2.05273 R6 2.86213 -0.00006 0.00000 0.00000 0.00004 2.86217 R7 2.05630 0.00000 0.00000 0.00064 0.00064 2.05694 R8 4.32442 0.00004 0.00000 0.00289 0.00284 4.32726 R9 2.94126 0.00010 0.00000 0.00327 0.00338 2.94464 R10 2.07478 -0.00001 0.00000 -0.00070 -0.00070 2.07408 R11 2.07324 -0.00001 0.00000 0.00142 0.00142 2.07466 R12 2.86194 -0.00005 0.00000 -0.00158 -0.00153 2.86040 R13 2.07444 0.00000 0.00000 0.00054 0.00054 2.07498 R14 2.07463 0.00001 0.00000 -0.00120 -0.00120 2.07343 R15 2.05667 -0.00001 0.00000 -0.00047 -0.00047 2.05621 R16 4.35732 0.00001 0.00000 -0.00107 -0.00112 4.35621 R17 2.61579 -0.00013 0.00000 -0.00190 -0.00235 2.61344 R18 2.04246 -0.00001 0.00000 -0.00027 -0.00027 2.04219 R19 2.63125 -0.00014 0.00000 -0.00367 -0.00377 2.62748 R20 2.04287 0.00001 0.00000 0.00021 0.00021 2.04308 R21 2.63386 -0.00003 0.00000 0.00004 -0.00005 2.63382 R22 2.08759 0.00005 0.00000 0.00086 0.00086 2.08845 R23 2.06694 -0.00002 0.00000 -0.00003 -0.00003 2.06692 R24 2.68297 0.00051 0.00000 0.01215 0.01238 2.69534 R25 2.68718 -0.00064 0.00000 -0.01320 -0.01296 2.67422 A1 2.07056 0.00001 0.00000 -0.00141 -0.00205 2.06852 A2 2.09063 0.00000 0.00000 0.00005 0.00036 2.09099 A3 2.09446 0.00000 0.00000 0.00348 0.00377 2.09822 A4 2.06716 -0.00002 0.00000 0.00126 0.00064 2.06781 A5 2.09087 0.00001 0.00000 0.00055 0.00086 2.09173 A6 2.09860 0.00001 0.00000 -0.00325 -0.00296 2.09564 A7 2.09638 0.00003 0.00000 0.01529 0.01450 2.11089 A8 2.07723 0.00000 0.00000 -0.00275 -0.00273 2.07450 A9 1.70430 0.00001 0.00000 -0.00258 -0.00218 1.70212 A10 2.02673 -0.00003 0.00000 -0.00752 -0.00678 2.01994 A11 1.65840 -0.00001 0.00000 -0.02129 -0.02185 1.63655 A12 1.73086 0.00001 0.00000 0.01243 0.01258 1.74345 A13 1.96932 -0.00005 0.00000 0.00046 -0.00230 1.96702 A14 1.88039 0.00001 0.00000 0.00885 0.00969 1.89008 A15 1.92707 -0.00001 0.00000 -0.00897 -0.00811 1.91896 A16 1.90443 0.00005 0.00000 0.00354 0.00438 1.90881 A17 1.93654 0.00003 0.00000 0.00051 0.00125 1.93779 A18 1.84057 -0.00002 0.00000 -0.00424 -0.00463 1.83593 A19 1.96819 -0.00001 0.00000 0.00300 0.00023 1.96842 A20 1.90599 0.00002 0.00000 -0.00103 -0.00017 1.90583 A21 1.93762 0.00002 0.00000 -0.00061 0.00014 1.93776 A22 1.89011 -0.00001 0.00000 -0.00958 -0.00881 1.88130 A23 1.92014 0.00000 0.00000 0.00552 0.00646 1.92660 A24 1.83644 -0.00002 0.00000 0.00231 0.00190 1.83834 A25 2.11248 0.00003 0.00000 -0.01153 -0.01243 2.10005 A26 2.07595 0.00000 0.00000 0.00195 0.00202 2.07797 A27 1.69176 0.00003 0.00000 0.00923 0.00960 1.70135 A28 2.02238 -0.00003 0.00000 0.00422 0.00497 2.02736 A29 1.63281 0.00000 0.00000 0.01923 0.01875 1.65156 A30 1.74446 -0.00003 0.00000 -0.01588 -0.01571 1.72875 A31 1.86462 -0.00001 0.00000 0.00016 -0.00075 1.86387 A32 1.53686 -0.00003 0.00000 0.00387 0.00425 1.54111 A33 1.79575 -0.00003 0.00000 -0.01995 -0.01940 1.77635 A34 2.22060 -0.00002 0.00000 -0.00167 -0.00195 2.21866 A35 1.89968 0.00010 0.00000 0.00776 0.00796 1.90763 A36 2.03702 -0.00005 0.00000 0.00098 0.00098 2.03800 A37 1.87216 0.00001 0.00000 0.00135 0.00038 1.87255 A38 1.55578 -0.00002 0.00000 -0.01248 -0.01204 1.54375 A39 1.77455 0.00010 0.00000 0.02793 0.02844 1.80299 A40 2.21501 0.00005 0.00000 0.00185 0.00155 2.21657 A41 1.90250 -0.00008 0.00000 -0.00680 -0.00663 1.89586 A42 2.03502 -0.00001 0.00000 -0.00218 -0.00211 2.03290 A43 1.92910 -0.00004 0.00000 -0.00316 -0.00316 1.92594 A44 1.91721 0.00022 0.00000 0.00512 0.00518 1.92239 A45 1.91860 -0.00012 0.00000 -0.00009 -0.00003 1.91857 A46 1.91420 -0.00014 0.00000 -0.00918 -0.00926 1.90494 A47 1.91217 0.00010 0.00000 0.00745 0.00736 1.91953 A48 1.87168 -0.00001 0.00000 -0.00004 0.00000 1.87168 A49 1.84881 -0.00019 0.00000 -0.00572 -0.00603 1.84279 A50 1.84635 0.00017 0.00000 0.00672 0.00646 1.85281 D1 0.01460 -0.00001 0.00000 -0.03591 -0.03592 -0.02132 D2 -2.88216 0.00000 0.00000 -0.02892 -0.02897 -2.91113 D3 2.90634 -0.00001 0.00000 -0.02597 -0.02593 2.88041 D4 0.00958 0.00000 0.00000 -0.01898 -0.01898 -0.00939 D5 -0.57371 -0.00003 0.00000 -0.01161 -0.01115 -0.58486 D6 2.98378 -0.00002 0.00000 0.00201 0.00214 2.98593 D7 1.14361 0.00000 0.00000 0.01454 0.01423 1.15784 D8 2.81829 -0.00003 0.00000 -0.02108 -0.02068 2.79761 D9 0.09260 -0.00002 0.00000 -0.00745 -0.00738 0.08522 D10 -1.74758 0.00000 0.00000 0.00508 0.00471 -1.74287 D11 0.59084 0.00003 0.00000 -0.00549 -0.00597 0.58488 D12 -2.99303 0.00001 0.00000 0.00525 0.00514 -2.98789 D13 -1.16088 0.00003 0.00000 0.01754 0.01785 -1.14303 D14 -2.79670 0.00002 0.00000 -0.01196 -0.01238 -2.80908 D15 -0.09739 0.00000 0.00000 -0.00122 -0.00128 -0.09867 D16 1.73476 0.00002 0.00000 0.01107 0.01144 1.74620 D17 -0.60847 0.00001 0.00000 0.09805 0.09805 -0.51042 D18 1.49489 0.00005 0.00000 0.10876 0.10871 1.60360 D19 -2.78669 0.00002 0.00000 0.10396 0.10430 -2.68239 D20 2.96311 0.00003 0.00000 0.08666 0.08650 3.04961 D21 -1.21671 0.00006 0.00000 0.09737 0.09716 -1.11955 D22 0.78489 0.00004 0.00000 0.09257 0.09275 0.87764 D23 1.16920 0.00003 0.00000 0.08524 0.08487 1.25407 D24 -3.01063 0.00006 0.00000 0.09594 0.09553 -2.91510 D25 -1.00902 0.00004 0.00000 0.09114 0.09112 -0.91790 D26 0.96846 -0.00002 0.00000 0.05083 0.05104 1.01950 D27 -3.06967 0.00003 0.00000 0.04830 0.04821 -3.02147 D28 -1.02748 0.00002 0.00000 0.04574 0.04570 -0.98177 D29 -1.14915 -0.00005 0.00000 0.04011 0.04103 -1.10813 D30 1.09590 0.00000 0.00000 0.03759 0.03819 1.13409 D31 3.13810 -0.00001 0.00000 0.03502 0.03569 -3.10940 D32 3.08311 -0.00001 0.00000 0.05042 0.05082 3.13393 D33 -0.95502 0.00004 0.00000 0.04790 0.04798 -0.90704 D34 1.08717 0.00003 0.00000 0.04534 0.04548 1.13265 D35 0.07448 -0.00003 0.00000 -0.13504 -0.13495 -0.06046 D36 2.17665 -0.00004 0.00000 -0.14592 -0.14603 2.03062 D37 -2.08941 -0.00004 0.00000 -0.14408 -0.14374 -2.23315 D38 -2.01507 -0.00005 0.00000 -0.14890 -0.14871 -2.16378 D39 0.08710 -0.00006 0.00000 -0.15978 -0.15979 -0.07269 D40 2.10422 -0.00005 0.00000 -0.15794 -0.15750 1.94672 D41 2.24753 -0.00007 0.00000 -0.14615 -0.14640 2.10113 D42 -1.93349 -0.00008 0.00000 -0.15703 -0.15748 -2.09097 D43 0.08364 -0.00007 0.00000 -0.15519 -0.15519 -0.07156 D44 0.49534 0.00005 0.00000 0.10267 0.10265 0.59798 D45 -3.05009 0.00005 0.00000 0.08907 0.08921 -2.96088 D46 -1.25488 0.00001 0.00000 0.08178 0.08208 -1.17280 D47 -1.61591 0.00004 0.00000 0.10864 0.10872 -1.50719 D48 1.12185 0.00003 0.00000 0.09504 0.09528 1.21714 D49 2.91706 -0.00001 0.00000 0.08775 0.08816 3.00522 D50 2.66883 0.00007 0.00000 0.10825 0.10794 2.77677 D51 -0.87659 0.00006 0.00000 0.09466 0.09450 -0.78209 D52 0.91862 0.00002 0.00000 0.08737 0.08738 1.00599 D53 -1.02464 -0.00002 0.00000 0.05259 0.05237 -0.97226 D54 3.01618 0.00002 0.00000 0.05295 0.05306 3.06924 D55 0.97455 0.00008 0.00000 0.05258 0.05255 1.02710 D56 1.10231 0.00002 0.00000 0.04572 0.04485 1.14715 D57 -1.14006 0.00006 0.00000 0.04608 0.04554 -1.09453 D58 3.10149 0.00012 0.00000 0.04571 0.04502 -3.13667 D59 -3.13793 -0.00001 0.00000 0.05192 0.05156 -3.08637 D60 0.90289 0.00002 0.00000 0.05228 0.05225 0.95514 D61 -1.13874 0.00008 0.00000 0.05191 0.05174 -1.08701 D62 0.03289 0.00000 0.00000 -0.06041 -0.06038 -0.02749 D63 -1.75338 0.00000 0.00000 -0.04570 -0.04532 -1.79870 D64 1.94124 0.00008 0.00000 -0.03073 -0.03049 1.91074 D65 1.79018 -0.00005 0.00000 -0.05588 -0.05622 1.73396 D66 0.00391 -0.00005 0.00000 -0.04117 -0.04116 -0.03725 D67 -2.58466 0.00002 0.00000 -0.02620 -0.02633 -2.61099 D68 -1.89495 0.00000 0.00000 -0.04107 -0.04129 -1.93625 D69 2.60196 0.00000 0.00000 -0.02636 -0.02623 2.57573 D70 0.01339 0.00007 0.00000 -0.01139 -0.01140 0.00199 D71 -2.17338 -0.00004 0.00000 0.01921 0.01987 -2.15351 D72 -0.19975 -0.00002 0.00000 0.01310 0.01300 -0.18676 D73 2.46275 0.00003 0.00000 0.02491 0.02485 2.48760 D74 2.15148 0.00003 0.00000 0.01928 0.01861 2.17009 D75 0.17817 0.00001 0.00000 0.00738 0.00747 0.18564 D76 -2.47448 0.00005 0.00000 0.01896 0.01902 -2.45546 D77 -1.77603 0.00005 0.00000 -0.01185 -0.01181 -1.78785 D78 2.38361 0.00006 0.00000 -0.00529 -0.00524 2.37837 D79 0.30848 0.00002 0.00000 -0.00912 -0.00894 0.29954 D80 1.78362 0.00017 0.00000 0.00654 0.00651 1.79013 D81 -2.37643 0.00010 0.00000 0.00735 0.00732 -2.36912 D82 -0.30000 -0.00002 0.00000 0.00046 0.00029 -0.29971 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.264523 0.001800 NO RMS Displacement 0.055269 0.001200 NO Predicted change in Energy=-1.379707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778025 -0.703047 1.530211 2 6 0 -0.800029 0.707323 1.531506 3 6 0 -1.115692 1.363351 0.354701 4 6 0 -2.102270 0.768084 -0.628314 5 6 0 -2.124600 -0.789506 -0.589287 6 6 0 -1.097558 -1.366796 0.361022 7 1 0 -0.994441 2.443999 0.306810 8 1 0 -0.352207 1.254237 2.356306 9 1 0 -0.305362 -1.236491 2.350158 10 1 0 -3.101953 1.152539 -0.388617 11 1 0 -1.888666 1.133729 -1.641220 12 1 0 -3.115375 -1.128198 -0.258637 13 1 0 -1.994630 -1.210375 -1.594201 14 1 0 -0.943130 -2.442410 0.304790 15 6 0 0.716011 -0.674604 -0.882283 16 6 0 0.715290 0.708088 -0.854315 17 6 0 2.582339 -0.006793 0.168426 18 1 0 0.368635 -1.310879 -1.683751 19 1 0 0.396197 1.374667 -1.643451 20 1 0 3.472669 0.008765 -0.486132 21 1 0 2.883485 -0.037869 1.219458 22 8 0 1.779054 -1.149058 -0.121982 23 8 0 1.786278 1.138055 -0.072861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410542 0.000000 3 C 2.401217 1.383794 0.000000 4 C 2.928665 2.522765 1.514594 0.000000 5 C 2.512571 2.914232 2.558086 1.558239 0.000000 6 C 1.381907 2.400109 2.730214 2.558504 1.513660 7 H 3.383408 2.133945 1.088484 2.215950 3.540595 8 H 2.166729 1.086257 2.145049 3.493855 3.999348 9 H 1.086410 2.166402 3.376042 4.014784 3.485651 10 H 3.539172 3.030503 2.131243 1.097555 2.183352 11 H 3.829523 3.381294 2.152654 1.097863 2.204782 12 H 2.973876 3.454646 3.253111 2.181497 1.098033 13 H 3.391085 3.856770 3.345865 2.204274 1.097212 14 H 2.134081 3.383213 3.809998 3.538581 2.219760 15 C 2.837795 3.167724 3.006415 3.176249 2.857993 16 C 3.147580 2.826364 2.289888 2.827246 3.221492 17 C 3.692055 3.715960 3.948091 4.814643 4.831360 18 H 3.466099 3.972001 3.675598 3.397264 2.772346 19 H 3.970872 3.457840 2.505703 2.764196 3.485588 20 H 4.758227 4.776483 4.857465 5.628208 5.654848 21 H 3.734392 3.771068 4.324886 5.377878 5.377493 22 O 3.076902 3.582156 3.862510 4.358495 3.947933 23 O 3.540501 3.073842 2.941938 3.945404 4.390576 6 7 8 9 10 6 C 0.000000 7 H 3.812576 0.000000 8 H 3.377354 2.455287 0.000000 9 H 2.145045 4.265690 2.491176 0.000000 10 H 3.305541 2.567703 3.886650 4.585769 0.000000 11 H 3.299614 2.512224 4.284326 4.904681 1.743970 12 H 2.124263 4.192695 4.488767 3.835846 2.284477 13 H 2.156873 4.238947 4.937446 4.290953 2.874536 14 H 1.088098 4.886680 4.268853 2.458561 4.250292 15 C 2.305205 3.750370 3.917905 3.436218 4.261339 16 C 3.011413 2.699033 3.427231 3.884812 3.871144 17 C 3.927893 4.338074 3.871508 3.822424 5.827994 18 H 2.516733 4.463118 4.839576 4.090505 4.448683 19 H 3.710099 2.623140 4.070954 4.822784 3.723036 20 H 4.847352 5.149194 4.925478 4.885563 6.674083 21 H 4.283884 4.693709 3.664923 3.589418 6.310978 22 O 2.924996 4.559189 4.057094 3.234797 5.403025 23 O 3.844352 3.095487 3.238436 3.985530 4.898440 11 12 13 14 15 11 H 0.000000 12 H 2.921073 0.000000 13 H 2.346969 1.745438 0.000000 14 H 4.179685 2.600625 2.495942 0.000000 15 C 3.260430 3.908223 2.853323 2.699450 0.000000 16 C 2.753358 4.289613 3.401705 3.744265 1.382975 17 C 4.956359 5.822704 5.050159 4.287162 2.243466 18 H 3.327661 3.768640 2.367095 2.637307 1.080679 19 H 2.297532 4.529148 3.521494 4.489935 2.209337 20 H 5.598544 6.689303 5.710121 5.112055 2.867594 21 H 5.685908 6.273747 5.752169 4.611011 3.085562 22 O 4.579452 4.896381 4.051158 3.043876 1.390405 23 O 3.995621 5.403390 4.703707 4.517967 2.255298 16 17 18 19 20 16 C 0.000000 17 C 2.245645 0.000000 18 H 2.210060 3.167284 0.000000 19 H 1.081150 3.157617 2.685990 0.000000 20 H 2.868406 1.105159 3.579216 3.559461 0.000000 21 H 3.091610 1.093766 4.046437 4.046988 1.805091 22 O 2.262056 1.426314 2.110591 3.255204 2.083625 23 O 1.393756 1.415136 3.256065 2.110702 2.071233 21 22 23 21 H 0.000000 22 O 2.062516 0.000000 23 O 2.063189 2.287652 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 0.809908 0.690883 1.472282 2 6 0 0.831102 -0.719464 1.462282 3 6 0 1.110729 -1.366703 0.271578 4 6 0 2.067554 -0.764392 -0.736243 5 6 0 2.091977 0.792851 -0.686169 6 6 0 1.094416 1.363325 0.299020 7 1 0 0.987446 -2.446915 0.219224 8 1 0 0.408043 -1.272427 2.296074 9 1 0 0.362514 1.218293 2.310115 10 1 0 3.073785 -1.151012 -0.529724 11 1 0 1.823272 -1.122300 -1.744970 12 1 0 3.092478 1.128673 -0.383022 13 1 0 1.931998 1.221344 -1.683504 14 1 0 0.939001 2.439389 0.255581 15 6 0 -0.756249 0.681206 -0.894180 16 6 0 -0.755506 -0.701658 -0.876668 17 6 0 -2.590424 0.006164 0.207300 18 1 0 -0.432832 1.323388 -1.700947 19 1 0 -0.460761 -1.362376 -1.680075 20 1 0 -3.500106 -0.004125 -0.420195 21 1 0 -2.859705 0.029412 1.267145 22 8 0 -1.795588 1.150295 -0.098596 23 8 0 -1.802685 -1.137121 -0.066518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546044 0.9983282 0.9271065 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2227062044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010306 -0.001141 -0.002118 Ang= -1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508283708 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.000108564 0.000173754 0.000585370 2 6 0.000000527 0.000070175 -0.000315468 3 6 -0.000259380 0.000433024 0.000420500 4 6 0.000336422 -0.000602553 -0.000252574 5 6 -0.000302690 0.000623306 -0.000094427 6 6 0.000141525 -0.000607369 -0.000458731 7 1 0.000213120 -0.000045803 -0.000059824 8 1 0.000086486 -0.000000021 -0.000028041 9 1 0.000054356 0.000029995 -0.000045271 10 1 -0.000070226 -0.000245290 0.000280994 11 1 -0.000171965 -0.000084187 -0.000077019 12 1 -0.000040730 0.000128648 -0.000046656 13 1 0.000185128 0.000188096 -0.000029940 14 1 -0.000260145 -0.000071643 0.000121188 15 6 -0.002097376 -0.001075264 -0.000321114 16 6 0.001332452 0.000328264 -0.000524723 17 6 0.000396019 -0.003508411 0.000630255 18 1 0.000259037 -0.000059870 -0.000126066 19 1 -0.000234053 -0.000072199 0.000097878 20 1 -0.000401575 -0.000752718 -0.000193383 21 1 0.000005684 0.000564828 0.000117362 22 8 0.002375088 0.002094071 -0.000143655 23 8 -0.001656270 0.002491167 0.000463345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508411 RMS 0.000799675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002442105 RMS 0.000324499 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 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00061 0.00243 0.00322 0.00470 Eigenvalues --- 0.01336 0.01435 0.01495 0.01593 0.02274 Eigenvalues --- 0.02428 0.02518 0.02797 0.03173 0.03519 Eigenvalues --- 0.03596 0.03984 0.04262 0.04637 0.05131 Eigenvalues --- 0.05136 0.05421 0.07112 0.07153 0.07369 Eigenvalues --- 0.07442 0.07825 0.08407 0.09129 0.09477 Eigenvalues --- 0.09741 0.09980 0.10479 0.10970 0.11675 Eigenvalues --- 0.11715 0.12618 0.14480 0.18512 0.18932 Eigenvalues --- 0.23323 0.25311 0.25677 0.25718 0.28473 Eigenvalues --- 0.29246 0.29738 0.30245 0.31290 0.31680 Eigenvalues --- 0.31854 0.32535 0.33686 0.35072 0.35090 Eigenvalues --- 0.35789 0.35866 0.37212 0.38573 0.38895 Eigenvalues --- 0.41348 0.41448 0.43669 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 0.56897 0.55566 -0.17606 0.17064 0.15830 D76 R17 D5 D11 D44 1 -0.15221 -0.12404 0.11956 -0.11591 -0.11409 RFO step: Lambda0=4.057404671D-08 Lambda=-1.95792490D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02005985 RMS(Int)= 0.00025172 Iteration 2 RMS(Cart)= 0.00031381 RMS(Int)= 0.00006401 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66554 0.00010 0.00000 0.00029 0.00026 2.66580 R2 2.61143 0.00056 0.00000 0.00269 0.00267 2.61409 R3 2.05302 -0.00002 0.00000 -0.00017 -0.00017 2.05284 R4 2.61499 -0.00017 0.00000 -0.00148 -0.00149 2.61350 R5 2.05273 0.00002 0.00000 0.00018 0.00018 2.05290 R6 2.86217 0.00024 0.00000 -0.00054 -0.00052 2.86165 R7 2.05694 -0.00002 0.00000 -0.00042 -0.00042 2.05652 R8 4.32726 -0.00005 0.00000 0.01944 0.01944 4.34670 R9 2.94464 -0.00054 0.00000 -0.00254 -0.00248 2.94217 R10 2.07408 0.00004 0.00000 0.00051 0.00051 2.07459 R11 2.07466 0.00001 0.00000 -0.00057 -0.00057 2.07409 R12 2.86040 0.00025 0.00000 0.00141 0.00144 2.86184 R13 2.07498 -0.00002 0.00000 -0.00039 -0.00039 2.07459 R14 2.07343 -0.00002 0.00000 0.00038 0.00038 2.07381 R15 2.05621 0.00003 0.00000 0.00026 0.00026 2.05647 R16 4.35621 0.00002 0.00000 -0.01850 -0.01851 4.33769 R17 2.61344 0.00060 0.00000 0.00189 0.00186 2.61531 R18 2.04219 0.00005 0.00000 0.00048 0.00048 2.04267 R19 2.62748 0.00080 0.00000 0.00553 0.00553 2.63301 R20 2.04308 -0.00005 0.00000 -0.00054 -0.00054 2.04253 R21 2.63382 0.00017 0.00000 -0.00226 -0.00226 2.63156 R22 2.08845 -0.00022 0.00000 -0.00097 -0.00097 2.08748 R23 2.06692 0.00010 0.00000 0.00026 0.00026 2.06717 R24 2.69534 -0.00190 0.00000 -0.01099 -0.01100 2.68434 R25 2.67422 0.00244 0.00000 0.01213 0.01214 2.68636 A1 2.06852 -0.00006 0.00000 -0.00014 -0.00022 2.06829 A2 2.09099 0.00003 0.00000 -0.00008 -0.00005 2.09095 A3 2.09822 0.00003 0.00000 -0.00126 -0.00123 2.09699 A4 2.06781 0.00012 0.00000 0.00151 0.00144 2.06924 A5 2.09173 -0.00004 0.00000 -0.00098 -0.00095 2.09078 A6 2.09564 -0.00007 0.00000 0.00039 0.00042 2.09606 A7 2.11089 -0.00012 0.00000 -0.00424 -0.00431 2.10657 A8 2.07450 0.00001 0.00000 0.00215 0.00212 2.07662 A9 1.70212 -0.00004 0.00000 -0.00405 -0.00399 1.69813 A10 2.01994 0.00015 0.00000 0.00356 0.00367 2.02361 A11 1.63655 0.00002 0.00000 0.00586 0.00575 1.64229 A12 1.74345 -0.00008 0.00000 -0.00541 -0.00539 1.73806 A13 1.96702 0.00025 0.00000 0.00249 0.00218 1.96920 A14 1.89008 -0.00006 0.00000 -0.00422 -0.00411 1.88597 A15 1.91896 0.00005 0.00000 0.00355 0.00364 1.92260 A16 1.90881 -0.00021 0.00000 -0.00318 -0.00309 1.90572 A17 1.93779 -0.00015 0.00000 -0.00075 -0.00067 1.93712 A18 1.83593 0.00011 0.00000 0.00188 0.00183 1.83777 A19 1.96842 0.00004 0.00000 0.00108 0.00077 1.96919 A20 1.90583 -0.00012 0.00000 -0.00052 -0.00042 1.90540 A21 1.93776 -0.00008 0.00000 -0.00081 -0.00073 1.93703 A22 1.88130 0.00005 0.00000 0.00283 0.00291 1.88421 A23 1.92660 0.00003 0.00000 -0.00287 -0.00276 1.92384 A24 1.83834 0.00008 0.00000 0.00039 0.00035 1.83869 A25 2.10005 -0.00016 0.00000 0.00306 0.00296 2.10301 A26 2.07797 0.00002 0.00000 -0.00124 -0.00125 2.07672 A27 1.70135 -0.00010 0.00000 -0.00006 -0.00001 1.70135 A28 2.02736 0.00013 0.00000 -0.00296 -0.00285 2.02450 A29 1.65156 0.00002 0.00000 -0.00396 -0.00403 1.64753 A30 1.72875 0.00011 0.00000 0.00686 0.00688 1.73563 A31 1.86387 0.00001 0.00000 0.00617 0.00608 1.86995 A32 1.54111 0.00011 0.00000 0.00597 0.00603 1.54714 A33 1.77635 0.00023 0.00000 0.00974 0.00980 1.78615 A34 2.21866 0.00008 0.00000 -0.00128 -0.00143 2.21723 A35 1.90763 -0.00042 0.00000 -0.00632 -0.00631 1.90132 A36 2.03800 0.00019 0.00000 -0.00341 -0.00351 2.03449 A37 1.87255 -0.00006 0.00000 -0.00539 -0.00550 1.86704 A38 1.54375 0.00003 0.00000 -0.00210 -0.00203 1.54171 A39 1.80299 -0.00029 0.00000 -0.01319 -0.01311 1.78988 A40 2.21657 -0.00016 0.00000 0.00222 0.00210 2.21866 A41 1.89586 0.00029 0.00000 0.00597 0.00597 1.90183 A42 2.03290 0.00002 0.00000 0.00262 0.00252 2.03543 A43 1.92594 0.00020 0.00000 0.00243 0.00243 1.92837 A44 1.92239 -0.00087 0.00000 -0.00474 -0.00472 1.91767 A45 1.91857 0.00041 0.00000 -0.00046 -0.00045 1.91813 A46 1.90494 0.00053 0.00000 0.00905 0.00905 1.91399 A47 1.91953 -0.00040 0.00000 -0.00711 -0.00711 1.91242 A48 1.87168 0.00011 0.00000 0.00079 0.00076 1.87244 A49 1.84279 0.00070 0.00000 0.00690 0.00687 1.84966 A50 1.85281 -0.00063 0.00000 -0.00384 -0.00387 1.84894 D1 -0.02132 0.00004 0.00000 0.01839 0.01839 -0.00293 D2 -2.91113 0.00000 0.00000 0.01429 0.01428 -2.89685 D3 2.88041 0.00003 0.00000 0.01135 0.01135 2.89177 D4 -0.00939 -0.00001 0.00000 0.00724 0.00724 -0.00215 D5 -0.58486 0.00007 0.00000 -0.00077 -0.00072 -0.58558 D6 2.98593 0.00007 0.00000 0.00293 0.00295 2.98887 D7 1.15784 -0.00001 0.00000 -0.00477 -0.00480 1.15304 D8 2.79761 0.00008 0.00000 0.00613 0.00617 2.80378 D9 0.08522 0.00008 0.00000 0.00983 0.00984 0.09506 D10 -1.74287 0.00000 0.00000 0.00213 0.00209 -1.74078 D11 0.58488 -0.00015 0.00000 -0.00338 -0.00344 0.58143 D12 -2.98789 -0.00001 0.00000 0.00138 0.00137 -2.98652 D13 -1.14303 -0.00012 0.00000 -0.00683 -0.00679 -1.14982 D14 -2.80908 -0.00010 0.00000 0.00053 0.00048 -2.80860 D15 -0.09867 0.00003 0.00000 0.00530 0.00529 -0.09338 D16 1.74620 -0.00008 0.00000 -0.00291 -0.00287 1.74333 D17 -0.51042 0.00006 0.00000 -0.03012 -0.03011 -0.54053 D18 1.60360 -0.00008 0.00000 -0.03542 -0.03543 1.56817 D19 -2.68239 0.00004 0.00000 -0.03364 -0.03360 -2.71599 D20 3.04961 -0.00004 0.00000 -0.03448 -0.03450 3.01511 D21 -1.11955 -0.00019 0.00000 -0.03979 -0.03982 -1.15937 D22 0.87764 -0.00006 0.00000 -0.03800 -0.03799 0.83965 D23 1.25407 0.00001 0.00000 -0.03202 -0.03204 1.22203 D24 -2.91510 -0.00014 0.00000 -0.03733 -0.03736 -2.95246 D25 -0.91790 -0.00002 0.00000 -0.03554 -0.03553 -0.95343 D26 1.01950 0.00012 0.00000 -0.01646 -0.01637 1.00313 D27 -3.02147 -0.00006 0.00000 -0.01602 -0.01604 -3.03751 D28 -0.98177 -0.00006 0.00000 -0.01503 -0.01505 -0.99682 D29 -1.10813 0.00024 0.00000 -0.01263 -0.01245 -1.12057 D30 1.13409 0.00007 0.00000 -0.01220 -0.01212 1.12197 D31 -3.10940 0.00007 0.00000 -0.01120 -0.01113 -3.12053 D32 3.13393 0.00010 0.00000 -0.01675 -0.01664 3.11729 D33 -0.90704 -0.00007 0.00000 -0.01632 -0.01631 -0.92335 D34 1.13265 -0.00008 0.00000 -0.01533 -0.01532 1.11733 D35 -0.06046 -0.00001 0.00000 0.04418 0.04420 -0.01626 D36 2.03062 0.00000 0.00000 0.04808 0.04808 2.07870 D37 -2.23315 -0.00003 0.00000 0.04779 0.04783 -2.18532 D38 -2.16378 0.00005 0.00000 0.05009 0.05012 -2.11366 D39 -0.07269 0.00005 0.00000 0.05399 0.05399 -0.01870 D40 1.94672 0.00003 0.00000 0.05369 0.05375 2.00046 D41 2.10113 0.00013 0.00000 0.05013 0.05011 2.15124 D42 -2.09097 0.00013 0.00000 0.05403 0.05398 -2.03699 D43 -0.07156 0.00011 0.00000 0.05374 0.05374 -0.01782 D44 0.59798 -0.00010 0.00000 -0.03266 -0.03265 0.56533 D45 -2.96088 -0.00012 0.00000 -0.03591 -0.03589 -2.99677 D46 -1.17280 0.00004 0.00000 -0.03078 -0.03076 -1.20356 D47 -1.50719 -0.00001 0.00000 -0.03460 -0.03458 -1.54177 D48 1.21714 -0.00003 0.00000 -0.03785 -0.03782 1.17932 D49 3.00522 0.00014 0.00000 -0.03272 -0.03268 2.97253 D50 2.77677 -0.00014 0.00000 -0.03514 -0.03516 2.74161 D51 -0.78209 -0.00017 0.00000 -0.03838 -0.03840 -0.82049 D52 1.00599 0.00000 0.00000 -0.03326 -0.03326 0.97273 D53 -0.97226 0.00010 0.00000 -0.01669 -0.01676 -0.98902 D54 3.06924 -0.00002 0.00000 -0.01874 -0.01872 3.05052 D55 1.02710 -0.00025 0.00000 -0.01726 -0.01725 1.00984 D56 1.14715 -0.00008 0.00000 -0.01437 -0.01454 1.13261 D57 -1.09453 -0.00020 0.00000 -0.01642 -0.01650 -1.11103 D58 -3.13667 -0.00043 0.00000 -0.01494 -0.01504 3.13148 D59 -3.08637 0.00008 0.00000 -0.01710 -0.01719 -3.10355 D60 0.95514 -0.00004 0.00000 -0.01914 -0.01915 0.93599 D61 -1.08701 -0.00027 0.00000 -0.01767 -0.01768 -1.10469 D62 -0.02749 -0.00003 0.00000 0.01937 0.01938 -0.00811 D63 -1.79870 0.00005 0.00000 0.02563 0.02569 -1.77301 D64 1.91074 -0.00026 0.00000 0.00434 0.00438 1.91512 D65 1.73396 0.00016 0.00000 0.03187 0.03182 1.76578 D66 -0.03725 0.00024 0.00000 0.03813 0.03813 0.00088 D67 -2.61099 -0.00007 0.00000 0.01684 0.01682 -2.59417 D68 -1.93625 -0.00012 0.00000 0.00804 0.00804 -1.92820 D69 2.57573 -0.00004 0.00000 0.01430 0.01436 2.59009 D70 0.00199 -0.00035 0.00000 -0.00699 -0.00696 -0.00497 D71 -2.15351 0.00022 0.00000 0.00123 0.00132 -2.15219 D72 -0.18676 0.00019 0.00000 0.01035 0.01033 -0.17642 D73 2.48760 -0.00007 0.00000 -0.00985 -0.00981 2.47780 D74 2.17009 -0.00010 0.00000 -0.01147 -0.01154 2.15855 D75 0.18564 -0.00001 0.00000 -0.00158 -0.00153 0.18411 D76 -2.45546 -0.00021 0.00000 -0.02003 -0.02001 -2.47547 D77 -1.78785 -0.00025 0.00000 -0.00818 -0.00818 -1.79602 D78 2.37837 -0.00029 0.00000 -0.01399 -0.01400 2.36437 D79 0.29954 -0.00018 0.00000 -0.01093 -0.01092 0.28862 D80 1.79013 -0.00065 0.00000 0.00270 0.00268 1.79281 D81 -2.36912 -0.00039 0.00000 0.00081 0.00081 -2.36831 D82 -0.29971 0.00010 0.00000 0.00820 0.00816 -0.29155 Item Value Threshold Converged? Maximum Force 0.002442 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.099742 0.001800 NO RMS Displacement 0.020042 0.001200 NO Predicted change in Energy=-1.035537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780890 -0.702612 1.528962 2 6 0 -0.787944 0.708049 1.527631 3 6 0 -1.110771 1.366499 0.355055 4 6 0 -2.113242 0.774390 -0.613256 5 6 0 -2.116528 -0.782498 -0.602431 6 6 0 -1.100786 -1.365483 0.357708 7 1 0 -0.977859 2.445327 0.302348 8 1 0 -0.327251 1.250909 2.348132 9 1 0 -0.313089 -1.239415 2.349383 10 1 0 -3.110791 1.139288 -0.335836 11 1 0 -1.934918 1.160121 -1.625213 12 1 0 -3.110300 -1.138840 -0.301340 13 1 0 -1.957892 -1.182850 -1.611822 14 1 0 -0.959642 -2.443301 0.306283 15 6 0 0.714166 -0.688751 -0.873911 16 6 0 0.716888 0.695201 -0.869615 17 6 0 2.579190 -0.003105 0.175061 18 1 0 0.381452 -1.336713 -1.672578 19 1 0 0.386416 1.350603 -1.663026 20 1 0 3.473046 -0.000168 -0.473985 21 1 0 2.871470 -0.007716 1.229182 22 8 0 1.782706 -1.145433 -0.105123 23 8 0 1.782591 1.143306 -0.093272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410679 0.000000 3 C 2.401687 1.383006 0.000000 4 C 2.923320 2.518772 1.514321 0.000000 5 C 2.516574 2.919593 2.558615 1.556928 0.000000 6 C 1.383318 2.401276 2.732001 2.558690 1.514421 7 H 3.384213 2.134367 1.088262 2.217985 3.540345 8 H 2.166349 1.086350 2.144672 3.490939 4.005256 9 H 1.086317 2.166421 3.377044 4.009138 3.489179 10 H 3.506923 3.009002 2.128153 1.097824 2.180113 11 H 3.840622 3.385313 2.154826 1.097563 2.202914 12 H 2.994404 3.485609 3.271955 2.179877 1.097824 13 H 3.388287 3.847134 3.329474 2.202738 1.097414 14 H 2.134689 3.384107 3.813108 3.539757 2.218651 15 C 2.830050 3.158289 3.010782 3.194207 2.845227 16 C 3.154425 2.830455 2.300173 2.842820 3.206747 17 C 3.689512 3.697672 3.940054 4.821293 4.823040 18 H 3.464532 3.973648 3.693966 3.435465 2.773495 19 H 3.970778 3.460099 2.512862 2.771701 3.455388 20 H 4.754071 4.760680 4.854530 5.641449 5.645518 21 H 3.729944 3.740682 4.302419 5.371557 5.369843 22 O 3.072189 3.565042 3.859245 4.372908 3.947538 23 O 3.551125 3.069922 2.936385 3.947657 4.378480 6 7 8 9 10 6 C 0.000000 7 H 3.813194 0.000000 8 H 3.377225 2.456656 0.000000 9 H 2.145490 4.267270 2.490364 0.000000 10 H 3.285575 2.581167 3.868364 4.549260 0.000000 11 H 3.317593 2.506633 4.287226 4.917877 1.745166 12 H 2.126936 4.214024 4.525037 3.854975 2.278389 13 H 2.155698 4.217604 4.925790 4.289490 2.889574 14 H 1.088237 4.888664 4.268051 2.457973 4.227849 15 C 2.295408 3.750864 3.902357 3.427551 4.273353 16 C 3.009432 2.703443 3.428256 3.894296 3.890149 17 C 3.928315 4.320141 3.839556 3.823796 5.825974 18 H 2.513944 4.477933 4.833648 4.082649 4.484777 19 H 3.697601 2.631038 4.075371 4.826688 3.746538 20 H 4.845176 5.137479 4.896100 4.882822 6.683140 21 H 4.287402 4.657657 3.614969 3.593515 6.289066 22 O 2.928678 4.547560 4.026516 3.228899 5.405505 23 O 3.848541 3.077637 3.228539 4.004472 4.899392 11 12 13 14 15 11 H 0.000000 12 H 2.901617 0.000000 13 H 2.343121 1.745664 0.000000 14 H 4.203152 2.587692 2.502872 0.000000 15 C 3.316689 3.893193 2.815766 2.696838 0.000000 16 C 2.796275 4.281823 3.351477 3.747491 1.383962 17 C 4.997124 5.821267 5.016958 4.300594 2.246947 18 H 3.406170 3.756564 2.345186 2.634190 1.080935 19 H 2.329443 4.503169 3.452070 4.481490 2.211128 20 H 5.649573 6.683324 5.673491 5.121176 2.871499 21 H 5.710760 6.277221 5.724944 4.632628 3.088814 22 O 4.631088 4.896942 4.032817 3.061730 1.393331 23 O 4.020820 5.402949 4.659207 4.532465 2.259948 16 17 18 19 20 16 C 0.000000 17 C 2.246586 0.000000 18 H 2.210417 3.165806 0.000000 19 H 1.080862 3.165335 2.687337 0.000000 20 H 2.869925 1.104648 3.575043 3.572910 0.000000 21 H 3.088894 1.093901 4.048040 4.047887 1.806302 22 O 2.260166 1.420494 2.111164 3.256820 2.074835 23 O 1.392562 1.421560 3.256976 2.111020 2.076082 21 22 23 21 H 0.000000 22 O 2.064020 0.000000 23 O 2.063830 2.288770 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 0.810143 0.697503 1.470133 2 6 0 0.817963 -0.713139 1.463360 3 6 0 1.107312 -1.367031 0.279549 4 6 0 2.081182 -0.770667 -0.714984 5 6 0 2.083887 0.786171 -0.698475 6 6 0 1.095844 1.364915 0.292634 7 1 0 0.973555 -2.445747 0.226679 8 1 0 0.381368 -1.259340 2.294748 9 1 0 0.365824 1.230952 2.305655 10 1 0 3.086505 -1.135911 -0.467722 11 1 0 1.874049 -1.152776 -1.722820 12 1 0 3.085703 1.142072 -0.424765 13 1 0 1.896060 1.190144 -1.701393 14 1 0 0.952664 2.442820 0.249292 15 6 0 -0.753389 0.691509 -0.888789 16 6 0 -0.755195 -0.692452 -0.889557 17 6 0 -2.587083 0.000726 0.210826 18 1 0 -0.444152 1.342644 -1.694281 19 1 0 -0.447303 -1.344692 -1.694571 20 1 0 -3.499232 -0.000419 -0.412253 21 1 0 -2.848929 0.001242 1.272926 22 8 0 -1.799639 1.144621 -0.087901 23 8 0 -1.797874 -1.144146 -0.084558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540748 0.9991059 0.9274956 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2043577706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000797 0.000791 -0.000407 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508380747 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.000011063 -0.000019242 -0.000126177 2 6 0.000031002 -0.000028719 0.000046158 3 6 0.000002458 -0.000004814 -0.000025710 4 6 -0.000012270 0.000074522 -0.000023441 5 6 0.000018599 -0.000058496 0.000032868 6 6 0.000034668 0.000071557 0.000100200 7 1 0.000006639 0.000004441 0.000012955 8 1 -0.000004108 -0.000007334 -0.000001521 9 1 -0.000006408 -0.000001015 0.000009614 10 1 0.000013125 0.000000777 -0.000000428 11 1 -0.000022416 0.000038147 -0.000000463 12 1 0.000003709 -0.000040206 -0.000029941 13 1 0.000021544 0.000003092 0.000003387 14 1 -0.000013387 -0.000002371 0.000010794 15 6 0.000275951 0.000112737 0.000063754 16 6 0.000042180 -0.000059356 0.000062068 17 6 -0.000074839 0.000277153 -0.000211264 18 1 0.000024138 0.000011912 -0.000008779 19 1 -0.000011437 -0.000022144 -0.000011180 20 1 0.000069392 0.000068285 0.000041593 21 1 -0.000004284 -0.000034308 -0.000010746 22 8 -0.000384208 -0.000149524 0.000065126 23 8 -0.000021111 -0.000235093 0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384208 RMS 0.000087434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230804 RMS 0.000041817 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03875 0.00037 0.00237 0.00356 0.00406 Eigenvalues --- 0.01333 0.01435 0.01492 0.01595 0.02274 Eigenvalues --- 0.02441 0.02541 0.02799 0.03173 0.03506 Eigenvalues --- 0.03578 0.03984 0.04262 0.04645 0.05127 Eigenvalues --- 0.05139 0.05420 0.07118 0.07140 0.07372 Eigenvalues --- 0.07428 0.07827 0.08408 0.09118 0.09483 Eigenvalues --- 0.09872 0.09982 0.10480 0.11028 0.11677 Eigenvalues --- 0.11714 0.12667 0.14485 0.18529 0.18934 Eigenvalues --- 0.23439 0.25321 0.25702 0.25728 0.28477 Eigenvalues --- 0.29310 0.29741 0.30246 0.31291 0.31680 Eigenvalues --- 0.31869 0.32538 0.33688 0.35072 0.35090 Eigenvalues --- 0.35789 0.35867 0.37251 0.38573 0.38903 Eigenvalues --- 0.41348 0.41462 0.43671 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.57184 -0.55300 0.17909 -0.16702 -0.16044 D76 R17 D5 D65 D44 1 0.14829 0.12375 -0.12108 0.11756 0.11489 RFO step: Lambda0=2.318794538D-09 Lambda=-1.19360118D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01288671 RMS(Int)= 0.00010366 Iteration 2 RMS(Cart)= 0.00012982 RMS(Int)= 0.00002880 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66580 -0.00002 0.00000 -0.00024 -0.00022 2.66557 R2 2.61409 -0.00010 0.00000 -0.00085 -0.00084 2.61325 R3 2.05284 0.00001 0.00000 0.00006 0.00006 2.05291 R4 2.61350 0.00004 0.00000 0.00051 0.00052 2.61402 R5 2.05290 -0.00001 0.00000 -0.00012 -0.00012 2.05279 R6 2.86165 -0.00001 0.00000 0.00034 0.00034 2.86199 R7 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R8 4.34670 -0.00002 0.00000 -0.01401 -0.01401 4.33269 R9 2.94217 0.00007 0.00000 0.00025 0.00024 2.94241 R10 2.07459 -0.00001 0.00000 -0.00002 -0.00002 2.07457 R11 2.07409 0.00001 0.00000 -0.00026 -0.00026 2.07384 R12 2.86184 -0.00002 0.00000 -0.00019 -0.00019 2.86165 R13 2.07459 0.00000 0.00000 0.00001 0.00001 2.07459 R14 2.07381 0.00000 0.00000 0.00030 0.00030 2.07412 R15 2.05647 0.00000 0.00000 0.00006 0.00006 2.05653 R16 4.33769 -0.00003 0.00000 0.01115 0.01115 4.34884 R17 2.61531 -0.00010 0.00000 -0.00025 -0.00027 2.61503 R18 2.04267 -0.00001 0.00000 -0.00015 -0.00015 2.04253 R19 2.63301 -0.00022 0.00000 -0.00243 -0.00243 2.63058 R20 2.04253 0.00000 0.00000 0.00025 0.00025 2.04278 R21 2.63156 -0.00017 0.00000 0.00088 0.00088 2.63244 R22 2.08748 0.00003 0.00000 0.00038 0.00038 2.08786 R23 2.06717 -0.00001 0.00000 -0.00021 -0.00021 2.06697 R24 2.68434 0.00014 0.00000 0.00216 0.00217 2.68651 R25 2.68636 -0.00023 0.00000 -0.00301 -0.00299 2.68337 A1 2.06829 0.00002 0.00000 0.00137 0.00134 2.06963 A2 2.09095 -0.00001 0.00000 -0.00025 -0.00023 2.09071 A3 2.09699 -0.00001 0.00000 -0.00101 -0.00100 2.09600 A4 2.06924 -0.00001 0.00000 -0.00119 -0.00123 2.06802 A5 2.09078 0.00000 0.00000 0.00016 0.00018 2.09096 A6 2.09606 0.00001 0.00000 0.00115 0.00117 2.09722 A7 2.10657 0.00002 0.00000 -0.00354 -0.00360 2.10297 A8 2.07662 0.00000 0.00000 -0.00015 -0.00015 2.07647 A9 1.69813 -0.00003 0.00000 0.00261 0.00263 1.70077 A10 2.02361 -0.00001 0.00000 0.00071 0.00074 2.02435 A11 1.64229 0.00001 0.00000 0.00685 0.00684 1.64913 A12 1.73806 0.00002 0.00000 -0.00235 -0.00234 1.73572 A13 1.96920 -0.00004 0.00000 0.00022 0.00006 1.96926 A14 1.88597 0.00001 0.00000 -0.00200 -0.00195 1.88401 A15 1.92260 0.00000 0.00000 0.00119 0.00125 1.92384 A16 1.90572 0.00002 0.00000 -0.00035 -0.00030 1.90542 A17 1.93712 0.00003 0.00000 -0.00003 0.00002 1.93714 A18 1.83777 -0.00002 0.00000 0.00093 0.00091 1.83868 A19 1.96919 0.00001 0.00000 -0.00006 -0.00023 1.96896 A20 1.90540 0.00002 0.00000 0.00036 0.00041 1.90581 A21 1.93703 0.00000 0.00000 0.00013 0.00017 1.93721 A22 1.88421 -0.00001 0.00000 0.00214 0.00219 1.88640 A23 1.92384 -0.00001 0.00000 -0.00151 -0.00146 1.92238 A24 1.83869 -0.00001 0.00000 -0.00103 -0.00106 1.83763 A25 2.10301 0.00002 0.00000 0.00417 0.00410 2.10711 A26 2.07672 -0.00001 0.00000 -0.00040 -0.00040 2.07633 A27 1.70135 -0.00001 0.00000 -0.00441 -0.00439 1.69696 A28 2.02450 -0.00002 0.00000 -0.00060 -0.00057 2.02394 A29 1.64753 0.00000 0.00000 -0.00598 -0.00599 1.64153 A30 1.73563 0.00000 0.00000 0.00304 0.00305 1.73868 A31 1.86995 0.00000 0.00000 -0.00353 -0.00358 1.86637 A32 1.54714 0.00003 0.00000 -0.00450 -0.00448 1.54265 A33 1.78615 -0.00009 0.00000 0.00115 0.00118 1.78733 A34 2.21723 -0.00002 0.00000 0.00125 0.00123 2.21845 A35 1.90132 0.00007 0.00000 0.00083 0.00082 1.90214 A36 2.03449 -0.00002 0.00000 0.00194 0.00194 2.03643 A37 1.86704 0.00002 0.00000 0.00388 0.00383 1.87087 A38 1.54171 0.00001 0.00000 0.00682 0.00684 1.54856 A39 1.78988 -0.00005 0.00000 -0.00590 -0.00586 1.78402 A40 2.21866 0.00000 0.00000 -0.00189 -0.00192 2.21674 A41 1.90183 0.00000 0.00000 -0.00119 -0.00119 1.90064 A42 2.03543 0.00001 0.00000 0.00000 0.00001 2.03544 A43 1.92837 -0.00004 0.00000 -0.00053 -0.00054 1.92783 A44 1.91767 0.00011 0.00000 0.00147 0.00148 1.91915 A45 1.91813 -0.00001 0.00000 0.00090 0.00090 1.91903 A46 1.91399 -0.00006 0.00000 -0.00227 -0.00227 1.91172 A47 1.91242 0.00000 0.00000 0.00106 0.00107 1.91349 A48 1.87244 0.00000 0.00000 -0.00064 -0.00065 1.87179 A49 1.84966 -0.00010 0.00000 -0.00234 -0.00239 1.84726 A50 1.84894 0.00002 0.00000 -0.00036 -0.00040 1.84854 D1 -0.00293 0.00000 0.00000 0.00480 0.00480 0.00187 D2 -2.89685 0.00000 0.00000 0.00411 0.00411 -2.89275 D3 2.89177 0.00001 0.00000 0.00514 0.00515 2.89692 D4 -0.00215 0.00001 0.00000 0.00445 0.00446 0.00230 D5 -0.58558 0.00000 0.00000 0.00562 0.00566 -0.57993 D6 2.98887 0.00000 0.00000 -0.00243 -0.00242 2.98645 D7 1.15304 0.00001 0.00000 -0.00321 -0.00323 1.14981 D8 2.80378 0.00000 0.00000 0.00517 0.00519 2.80897 D9 0.09506 0.00000 0.00000 -0.00289 -0.00288 0.09217 D10 -1.74078 0.00000 0.00000 -0.00367 -0.00369 -1.74447 D11 0.58143 0.00000 0.00000 0.00487 0.00485 0.58628 D12 -2.98652 0.00000 0.00000 -0.00286 -0.00286 -2.98939 D13 -1.14982 0.00001 0.00000 -0.00407 -0.00406 -1.15388 D14 -2.80860 0.00000 0.00000 0.00542 0.00540 -2.80321 D15 -0.09338 0.00000 0.00000 -0.00231 -0.00231 -0.09569 D16 1.74333 0.00001 0.00000 -0.00353 -0.00351 1.73982 D17 -0.54053 0.00001 0.00000 -0.02569 -0.02569 -0.56622 D18 1.56817 0.00001 0.00000 -0.02736 -0.02736 1.54081 D19 -2.71599 0.00000 0.00000 -0.02673 -0.02671 -2.74270 D20 3.01511 0.00000 0.00000 -0.01802 -0.01803 2.99708 D21 -1.15937 0.00000 0.00000 -0.01969 -0.01971 -1.17908 D22 0.83965 -0.00001 0.00000 -0.01906 -0.01905 0.82060 D23 1.22203 -0.00002 0.00000 -0.01904 -0.01906 1.20296 D24 -2.95246 -0.00002 0.00000 -0.02071 -0.02074 -2.97319 D25 -0.95343 -0.00003 0.00000 -0.02008 -0.02008 -0.97351 D26 1.00313 -0.00001 0.00000 -0.01148 -0.01149 0.99164 D27 -3.03751 -0.00001 0.00000 -0.01020 -0.01019 -3.04769 D28 -0.99682 0.00000 0.00000 -0.00907 -0.00907 -1.00589 D29 -1.12057 -0.00003 0.00000 -0.00963 -0.00961 -1.13018 D30 1.12197 -0.00002 0.00000 -0.00834 -0.00830 1.11367 D31 -3.12053 -0.00001 0.00000 -0.00722 -0.00718 -3.12771 D32 3.11729 -0.00002 0.00000 -0.01151 -0.01152 3.10577 D33 -0.92335 -0.00001 0.00000 -0.01023 -0.01021 -0.93356 D34 1.11733 0.00000 0.00000 -0.00910 -0.00909 1.10824 D35 -0.01626 0.00001 0.00000 0.03380 0.03380 0.01754 D36 2.07870 0.00001 0.00000 0.03671 0.03670 2.11539 D37 -2.18532 0.00001 0.00000 0.03574 0.03576 -2.14956 D38 -2.11366 0.00001 0.00000 0.03643 0.03643 -2.07723 D39 -0.01870 0.00001 0.00000 0.03934 0.03934 0.02063 D40 2.00046 0.00001 0.00000 0.03837 0.03840 2.03886 D41 2.15124 0.00000 0.00000 0.03552 0.03550 2.18674 D42 -2.03699 0.00000 0.00000 0.03843 0.03840 -1.99859 D43 -0.01782 0.00000 0.00000 0.03746 0.03746 0.01964 D44 0.56533 -0.00001 0.00000 -0.02652 -0.02652 0.53881 D45 -2.99677 0.00000 0.00000 -0.01869 -0.01868 -3.01545 D46 -1.20356 0.00000 0.00000 -0.01846 -0.01843 -1.22199 D47 -1.54177 -0.00003 0.00000 -0.02838 -0.02839 -1.57015 D48 1.17932 -0.00002 0.00000 -0.02056 -0.02054 1.15877 D49 2.97253 -0.00002 0.00000 -0.02033 -0.02030 2.95223 D50 2.74161 -0.00001 0.00000 -0.02755 -0.02758 2.71404 D51 -0.82049 0.00000 0.00000 -0.01973 -0.01973 -0.84022 D52 0.97273 0.00000 0.00000 -0.01950 -0.01949 0.95323 D53 -0.98902 -0.00002 0.00000 -0.01209 -0.01208 -1.00110 D54 3.05052 -0.00001 0.00000 -0.01097 -0.01097 3.03955 D55 1.00984 0.00001 0.00000 -0.01201 -0.01201 0.99783 D56 1.13261 0.00000 0.00000 -0.00979 -0.00980 1.12281 D57 -1.11103 0.00001 0.00000 -0.00867 -0.00869 -1.11972 D58 3.13148 0.00004 0.00000 -0.00970 -0.00974 3.12174 D59 -3.10355 -0.00001 0.00000 -0.01123 -0.01123 -3.11478 D60 0.93599 0.00000 0.00000 -0.01011 -0.01012 0.92587 D61 -1.10469 0.00002 0.00000 -0.01115 -0.01116 -1.11585 D62 -0.00811 0.00000 0.00000 0.01387 0.01387 0.00576 D63 -1.77301 -0.00003 0.00000 0.00240 0.00243 -1.77058 D64 1.91512 -0.00004 0.00000 0.00841 0.00842 1.92354 D65 1.76578 0.00003 0.00000 0.00548 0.00547 1.77125 D66 0.00088 0.00000 0.00000 -0.00598 -0.00597 -0.00509 D67 -2.59417 -0.00002 0.00000 0.00002 0.00002 -2.59415 D68 -1.92820 0.00008 0.00000 0.01385 0.01385 -1.91435 D69 2.59009 0.00005 0.00000 0.00239 0.00241 2.59250 D70 -0.00497 0.00004 0.00000 0.00839 0.00840 0.00343 D71 -2.15219 -0.00003 0.00000 -0.00985 -0.00980 -2.16200 D72 -0.17642 -0.00005 0.00000 -0.01296 -0.01296 -0.18939 D73 2.47780 0.00000 0.00000 -0.00578 -0.00577 2.47202 D74 2.15855 0.00002 0.00000 0.00129 0.00127 2.15982 D75 0.18411 0.00002 0.00000 0.00015 0.00015 0.18426 D76 -2.47547 0.00001 0.00000 0.00606 0.00608 -2.46940 D77 -1.79602 0.00001 0.00000 0.01152 0.01152 -1.78450 D78 2.36437 0.00002 0.00000 0.01270 0.01270 2.37707 D79 0.28862 0.00006 0.00000 0.01305 0.01306 0.30168 D80 1.79281 0.00008 0.00000 -0.00631 -0.00631 1.78649 D81 -2.36831 0.00002 0.00000 -0.00571 -0.00571 -2.37402 D82 -0.29155 -0.00005 0.00000 -0.00821 -0.00822 -0.29976 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.062325 0.001800 NO RMS Displacement 0.012885 0.001200 NO Predicted change in Energy=-6.129949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786928 -0.703874 1.529428 2 6 0 -0.781627 0.706674 1.526337 3 6 0 -1.102044 1.365117 0.352772 4 6 0 -2.117463 0.777899 -0.605251 5 6 0 -2.112217 -0.779134 -0.611485 6 6 0 -1.109748 -1.366798 0.359533 7 1 0 -0.962664 2.443031 0.298141 8 1 0 -0.314679 1.246630 2.345134 9 1 0 -0.325834 -1.243518 2.351825 10 1 0 -3.111488 1.133894 -0.304617 11 1 0 -1.959888 1.175586 -1.615876 12 1 0 -3.109649 -1.144556 -0.334321 13 1 0 -1.932128 -1.167711 -1.622052 14 1 0 -0.975254 -2.445622 0.310780 15 6 0 0.717859 -0.695594 -0.867396 16 6 0 0.713474 0.688205 -0.872964 17 6 0 2.578657 0.005551 0.174256 18 1 0 0.388252 -1.351938 -1.660381 19 1 0 0.383325 1.334648 -1.674001 20 1 0 3.469108 0.003779 -0.479798 21 1 0 2.877237 0.010593 1.226494 22 8 0 1.781504 -1.141946 -0.088159 23 8 0 1.778215 1.145892 -0.100064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410561 0.000000 3 C 2.400946 1.383282 0.000000 4 C 2.919389 2.516585 1.514499 0.000000 5 C 2.519040 2.923761 2.558916 1.557055 0.000000 6 C 1.382873 2.401745 2.731934 2.558520 1.514321 7 H 3.383780 2.134520 1.088261 2.218636 3.539950 8 H 2.166301 1.086289 2.145575 3.489200 4.009547 9 H 1.086351 2.166201 3.376935 4.005042 3.491134 10 H 3.484923 2.993854 2.126850 1.097816 2.179997 11 H 3.847225 3.388463 2.155781 1.097427 2.202938 12 H 3.010448 3.508388 3.286493 2.180292 1.097827 13 H 3.385035 3.840485 3.317256 2.203096 1.097575 14 H 2.134071 3.384086 3.813078 3.540458 2.218206 15 C 2.830057 3.153533 3.007888 3.206081 2.842851 16 C 3.156038 2.827068 2.292759 2.844982 3.194681 17 C 3.696882 3.689336 3.927830 4.822623 4.820521 18 H 3.460624 3.970097 3.695424 3.453710 2.771396 19 H 3.973288 3.463181 2.512978 2.775993 3.438712 20 H 4.759370 4.752619 4.841678 5.641345 5.637506 21 H 3.745442 3.736539 4.293344 5.375042 5.375545 22 O 3.066812 3.548751 3.846379 4.376658 3.945449 23 O 3.557645 3.064455 2.923870 3.945497 4.370668 6 7 8 9 10 6 C 0.000000 7 H 3.813162 0.000000 8 H 3.377093 2.457935 0.000000 9 H 2.144516 4.267765 2.490182 0.000000 10 H 3.271317 2.587394 3.854353 4.524228 0.000000 11 H 3.329969 2.502866 4.289681 4.925936 1.745658 12 H 2.128481 4.228515 4.550727 3.869728 2.278644 13 H 2.154675 4.202912 4.917699 4.286914 2.902397 14 H 1.088267 4.888686 4.267046 2.456148 4.213685 15 C 2.301308 3.746145 3.893420 3.428251 4.281080 16 C 3.011017 2.694502 3.424192 3.900125 3.892556 17 C 3.939797 4.300885 3.824183 3.839017 5.820673 18 H 2.514811 4.479127 4.826057 4.076699 4.501737 19 H 3.696259 2.632403 4.080245 4.832920 3.758887 20 H 4.852718 5.118177 4.882823 4.896471 6.679228 21 H 4.306376 4.639336 3.601037 3.619231 6.282590 22 O 2.934335 4.531197 4.002523 3.225634 5.400710 23 O 3.855538 3.058359 3.220147 4.018466 4.893995 11 12 13 14 15 11 H 0.000000 12 H 2.889186 0.000000 13 H 2.343469 1.745091 0.000000 14 H 4.218371 2.581583 2.506891 0.000000 15 C 3.351398 3.890445 2.795503 2.705056 0.000000 16 C 2.817149 4.273807 3.317344 3.751522 1.383817 17 C 5.017165 5.825652 4.995043 4.319394 2.244819 18 H 3.450235 3.746566 2.327998 2.634533 1.080858 19 H 2.349325 4.487991 3.409666 4.480572 2.210069 20 H 5.669021 6.679811 5.643623 5.135847 2.865087 21 H 5.730101 6.293911 5.712496 4.659743 3.089658 22 O 4.658636 4.897345 4.018029 3.075457 1.392042 23 O 4.033855 5.402985 4.629888 4.544156 2.259253 16 17 18 19 20 16 C 0.000000 17 C 2.245349 0.000000 18 H 2.210877 3.163312 0.000000 19 H 1.080993 3.162599 2.686625 0.000000 20 H 2.866450 1.104850 3.566990 3.566425 0.000000 21 H 3.090106 1.093792 4.047911 4.047912 1.806043 22 O 2.259659 1.421641 2.111192 3.256273 2.077035 23 O 1.393028 1.419977 3.256646 2.111546 2.075508 21 22 23 21 H 0.000000 22 O 2.063320 0.000000 23 O 2.063131 2.287871 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 0.815696 0.708793 1.464902 2 6 0 0.808246 -0.701745 1.467667 3 6 0 1.094961 -1.365387 0.288327 4 6 0 2.084221 -0.783611 -0.699909 5 6 0 2.081083 0.773391 -0.712295 6 6 0 1.106848 1.366518 0.283814 7 1 0 0.952538 -2.443290 0.241952 8 1 0 0.363444 -1.237682 2.301301 9 1 0 0.378426 1.252453 2.297601 10 1 0 3.085695 -1.139965 -0.425571 11 1 0 1.898039 -1.185093 -1.704147 12 1 0 3.086367 1.138348 -0.464434 13 1 0 1.873548 1.158201 -1.719033 14 1 0 0.972631 2.445348 0.234452 15 6 0 -0.755132 0.693286 -0.889134 16 6 0 -0.752928 -0.690529 -0.889221 17 6 0 -2.587286 -0.000749 0.206648 18 1 0 -0.446729 1.345929 -1.693621 19 1 0 -0.446115 -1.340694 -1.696499 20 1 0 -3.495566 -0.000193 -0.422414 21 1 0 -2.856515 -0.001106 1.266788 22 8 0 -1.796055 1.144431 -0.082457 23 8 0 -1.796448 -1.143439 -0.085190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551517 1.0000503 0.9281969 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3786992357 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003198 0.000241 0.001012 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508380504 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 -0.000029575 0.000002109 0.000144503 2 6 -0.000032121 0.000021367 -0.000033753 3 6 -0.000012584 -0.000020105 0.000029463 4 6 0.000015484 0.000020453 0.000035072 5 6 0.000001592 -0.000022505 -0.000012285 6 6 0.000003526 -0.000015412 -0.000143492 7 1 -0.000016261 -0.000003263 -0.000002275 8 1 0.000005266 0.000008337 -0.000001963 9 1 0.000006976 0.000002330 -0.000010683 10 1 -0.000001980 0.000033304 -0.000029784 11 1 0.000039315 -0.000021394 0.000010271 12 1 0.000011527 0.000008005 0.000021974 13 1 -0.000033651 -0.000021015 0.000003803 14 1 -0.000003012 -0.000000211 -0.000023053 15 6 -0.000316719 -0.000152747 -0.000118749 16 6 -0.000099365 0.000022912 -0.000083418 17 6 0.000080048 -0.000415321 0.000251997 18 1 0.000000700 -0.000018409 -0.000008552 19 1 -0.000009365 0.000002756 -0.000001924 20 1 -0.000103905 -0.000093933 -0.000061237 21 1 0.000021620 0.000037886 0.000019192 22 8 0.000432783 0.000249279 0.000004650 23 8 0.000039702 0.000375578 0.000010245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432783 RMS 0.000112452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323204 RMS 0.000052637 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00063 0.00256 0.00376 0.00410 Eigenvalues --- 0.01334 0.01435 0.01492 0.01595 0.02274 Eigenvalues --- 0.02443 0.02540 0.02798 0.03173 0.03510 Eigenvalues --- 0.03583 0.03984 0.04262 0.04645 0.05127 Eigenvalues --- 0.05139 0.05421 0.07118 0.07138 0.07372 Eigenvalues --- 0.07427 0.07831 0.08408 0.09122 0.09487 Eigenvalues --- 0.09879 0.09998 0.10481 0.11032 0.11677 Eigenvalues --- 0.11714 0.12660 0.14485 0.18529 0.18936 Eigenvalues --- 0.23441 0.25322 0.25697 0.25727 0.28478 Eigenvalues --- 0.29276 0.29740 0.30246 0.31291 0.31681 Eigenvalues --- 0.31872 0.32539 0.33690 0.35072 0.35090 Eigenvalues --- 0.35789 0.35867 0.37257 0.38573 0.38906 Eigenvalues --- 0.41352 0.41461 0.43672 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.57198 -0.55271 0.17950 -0.16679 -0.15991 D76 R17 D5 D65 D44 1 0.14784 0.12376 -0.12140 0.11880 0.11402 RFO step: Lambda0=2.454882340D-08 Lambda=-6.72722572D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00581630 RMS(Int)= 0.00002364 Iteration 2 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66557 0.00003 0.00000 0.00013 0.00013 2.66571 R2 2.61325 0.00011 0.00000 0.00037 0.00037 2.61362 R3 2.05291 -0.00001 0.00000 -0.00005 -0.00005 2.05286 R4 2.61402 -0.00002 0.00000 -0.00029 -0.00029 2.61373 R5 2.05279 0.00001 0.00000 0.00006 0.00006 2.05285 R6 2.86199 -0.00003 0.00000 -0.00021 -0.00021 2.86178 R7 2.05651 -0.00001 0.00000 0.00000 0.00000 2.05651 R8 4.33269 0.00002 0.00000 0.00744 0.00744 4.34013 R9 2.94241 0.00003 0.00000 0.00005 0.00005 2.94246 R10 2.07457 0.00001 0.00000 0.00000 0.00000 2.07457 R11 2.07384 -0.00001 0.00000 0.00012 0.00012 2.07396 R12 2.86165 -0.00002 0.00000 0.00004 0.00004 2.86170 R13 2.07459 -0.00001 0.00000 -0.00001 -0.00001 2.07459 R14 2.07412 0.00000 0.00000 -0.00015 -0.00015 2.07397 R15 2.05653 0.00000 0.00000 -0.00002 -0.00002 2.05651 R16 4.34884 0.00000 0.00000 -0.00569 -0.00569 4.34315 R17 2.61503 0.00010 0.00000 0.00014 0.00014 2.61518 R18 2.04253 0.00002 0.00000 0.00009 0.00009 2.04261 R19 2.63058 0.00025 0.00000 0.00133 0.00133 2.63191 R20 2.04278 0.00001 0.00000 -0.00011 -0.00011 2.04267 R21 2.63244 0.00024 0.00000 -0.00026 -0.00026 2.63218 R22 2.08786 -0.00005 0.00000 -0.00017 -0.00017 2.08769 R23 2.06697 0.00002 0.00000 0.00006 0.00006 2.06703 R24 2.68651 -0.00023 0.00000 -0.00161 -0.00161 2.68490 R25 2.68337 0.00032 0.00000 0.00194 0.00194 2.68531 A1 2.06963 -0.00002 0.00000 -0.00076 -0.00077 2.06886 A2 2.09071 0.00001 0.00000 0.00012 0.00012 2.09083 A3 2.09600 0.00001 0.00000 0.00054 0.00054 2.09654 A4 2.06802 0.00001 0.00000 0.00073 0.00072 2.06874 A5 2.09096 0.00000 0.00000 -0.00010 -0.00010 2.09086 A6 2.09722 -0.00001 0.00000 -0.00065 -0.00064 2.09658 A7 2.10297 0.00000 0.00000 0.00192 0.00191 2.10488 A8 2.07647 0.00000 0.00000 -0.00001 -0.00001 2.07646 A9 1.70077 0.00004 0.00000 -0.00108 -0.00107 1.69969 A10 2.02435 0.00000 0.00000 -0.00035 -0.00035 2.02400 A11 1.64913 -0.00002 0.00000 -0.00382 -0.00382 1.64531 A12 1.73572 -0.00001 0.00000 0.00123 0.00123 1.73695 A13 1.96926 0.00003 0.00000 -0.00007 -0.00011 1.96914 A14 1.88401 -0.00002 0.00000 0.00109 0.00110 1.88512 A15 1.92384 -0.00001 0.00000 -0.00076 -0.00074 1.92310 A16 1.90542 0.00001 0.00000 0.00032 0.00033 1.90576 A17 1.93714 -0.00002 0.00000 -0.00005 -0.00004 1.93710 A18 1.83868 0.00001 0.00000 -0.00051 -0.00052 1.83816 A19 1.96896 -0.00002 0.00000 0.00025 0.00022 1.96918 A20 1.90581 0.00000 0.00000 -0.00012 -0.00011 1.90570 A21 1.93721 0.00002 0.00000 -0.00003 -0.00002 1.93718 A22 1.88640 0.00000 0.00000 -0.00124 -0.00123 1.88518 A23 1.92238 0.00000 0.00000 0.00068 0.00069 1.92307 A24 1.83763 -0.00001 0.00000 0.00043 0.00042 1.83806 A25 2.10711 -0.00001 0.00000 -0.00190 -0.00192 2.10519 A26 2.07633 0.00000 0.00000 0.00027 0.00027 2.07659 A27 1.69696 0.00002 0.00000 0.00196 0.00197 1.69893 A28 2.02394 0.00000 0.00000 0.00008 0.00009 2.02402 A29 1.64153 -0.00001 0.00000 0.00320 0.00320 1.64473 A30 1.73868 -0.00001 0.00000 -0.00148 -0.00148 1.73720 A31 1.86637 0.00000 0.00000 0.00188 0.00187 1.86824 A32 1.54265 -0.00002 0.00000 0.00184 0.00184 1.54449 A33 1.78733 0.00009 0.00000 -0.00056 -0.00056 1.78677 A34 2.21845 0.00002 0.00000 -0.00031 -0.00032 2.21814 A35 1.90214 -0.00008 0.00000 -0.00074 -0.00074 1.90140 A36 2.03643 0.00003 0.00000 -0.00074 -0.00074 2.03569 A37 1.87087 -0.00001 0.00000 -0.00200 -0.00201 1.86887 A38 1.54856 -0.00001 0.00000 -0.00316 -0.00315 1.54540 A39 1.78402 0.00004 0.00000 0.00266 0.00266 1.78669 A40 2.21674 -0.00001 0.00000 0.00075 0.00074 2.21748 A41 1.90064 0.00001 0.00000 0.00080 0.00081 1.90145 A42 2.03544 -0.00001 0.00000 0.00003 0.00003 2.03547 A43 1.92783 0.00005 0.00000 0.00043 0.00043 1.92826 A44 1.91915 -0.00015 0.00000 -0.00081 -0.00081 1.91834 A45 1.91903 0.00001 0.00000 -0.00057 -0.00057 1.91846 A46 1.91172 0.00008 0.00000 0.00132 0.00132 1.91304 A47 1.91349 0.00001 0.00000 -0.00060 -0.00060 1.91288 A48 1.87179 0.00001 0.00000 0.00023 0.00023 1.87202 A49 1.84726 0.00014 0.00000 0.00110 0.00109 1.84836 A50 1.84854 -0.00006 0.00000 -0.00034 -0.00035 1.84820 D1 0.00187 0.00000 0.00000 -0.00201 -0.00201 -0.00015 D2 -2.89275 0.00001 0.00000 -0.00180 -0.00180 -2.89455 D3 2.89692 -0.00001 0.00000 -0.00243 -0.00243 2.89448 D4 0.00230 -0.00001 0.00000 -0.00222 -0.00222 0.00008 D5 -0.57993 -0.00001 0.00000 -0.00290 -0.00290 -0.58282 D6 2.98645 0.00000 0.00000 0.00120 0.00121 2.98766 D7 1.14981 -0.00001 0.00000 0.00168 0.00168 1.15149 D8 2.80897 0.00000 0.00000 -0.00242 -0.00241 2.80656 D9 0.09217 0.00001 0.00000 0.00169 0.00169 0.09386 D10 -1.74447 0.00000 0.00000 0.00217 0.00216 -1.74231 D11 0.58628 0.00000 0.00000 -0.00268 -0.00269 0.58359 D12 -2.98939 -0.00001 0.00000 0.00127 0.00127 -2.98812 D13 -1.15388 0.00001 0.00000 0.00206 0.00206 -1.15182 D14 -2.80321 0.00000 0.00000 -0.00281 -0.00282 -2.80602 D15 -0.09569 -0.00001 0.00000 0.00114 0.00114 -0.09455 D16 1.73982 0.00000 0.00000 0.00193 0.00193 1.74175 D17 -0.56622 -0.00001 0.00000 0.01272 0.01272 -0.55350 D18 1.54081 0.00001 0.00000 0.01382 0.01382 1.55462 D19 -2.74270 0.00000 0.00000 0.01341 0.01342 -2.72928 D20 2.99708 0.00000 0.00000 0.00882 0.00882 3.00590 D21 -1.17908 0.00001 0.00000 0.00992 0.00992 -1.16916 D22 0.82060 0.00000 0.00000 0.00952 0.00952 0.83012 D23 1.20296 0.00002 0.00000 0.00948 0.00947 1.21244 D24 -2.97319 0.00004 0.00000 0.01058 0.01057 -2.96262 D25 -0.97351 0.00003 0.00000 0.01017 0.01017 -0.96334 D26 0.99164 0.00001 0.00000 0.00404 0.00404 0.99568 D27 -3.04769 -0.00001 0.00000 0.00321 0.00321 -3.04448 D28 -1.00589 -0.00001 0.00000 0.00274 0.00274 -1.00316 D29 -1.13018 0.00001 0.00000 0.00303 0.00304 -1.12715 D30 1.11367 -0.00001 0.00000 0.00220 0.00221 1.11588 D31 -3.12771 -0.00001 0.00000 0.00173 0.00173 -3.12598 D32 3.10577 0.00002 0.00000 0.00405 0.00405 3.10982 D33 -0.93356 0.00000 0.00000 0.00322 0.00322 -0.93034 D34 1.10824 0.00000 0.00000 0.00274 0.00275 1.11098 D35 0.01754 -0.00001 0.00000 -0.01647 -0.01647 0.00106 D36 2.11539 -0.00002 0.00000 -0.01796 -0.01796 2.09743 D37 -2.14956 -0.00001 0.00000 -0.01753 -0.01753 -2.16709 D38 -2.07723 -0.00001 0.00000 -0.01803 -0.01802 -2.09525 D39 0.02063 -0.00002 0.00000 -0.01951 -0.01951 0.00113 D40 2.03886 -0.00001 0.00000 -0.01908 -0.01908 2.01978 D41 2.18674 -0.00001 0.00000 -0.01756 -0.01757 2.16917 D42 -1.99859 -0.00002 0.00000 -0.01905 -0.01905 -2.01764 D43 0.01964 -0.00001 0.00000 -0.01862 -0.01862 0.00101 D44 0.53881 0.00001 0.00000 0.01293 0.01292 0.55174 D45 -3.01545 0.00000 0.00000 0.00900 0.00900 -3.00645 D46 -1.22199 -0.00001 0.00000 0.00899 0.00899 -1.21300 D47 -1.57015 0.00002 0.00000 0.01377 0.01377 -1.55639 D48 1.15877 0.00001 0.00000 0.00984 0.00984 1.16862 D49 2.95223 0.00000 0.00000 0.00983 0.00984 2.96207 D50 2.71404 0.00002 0.00000 0.01359 0.01358 2.72762 D51 -0.84022 0.00001 0.00000 0.00966 0.00966 -0.83056 D52 0.95323 0.00000 0.00000 0.00965 0.00965 0.96288 D53 -1.00110 0.00002 0.00000 0.00431 0.00431 -0.99679 D54 3.03955 0.00000 0.00000 0.00358 0.00358 3.04313 D55 0.99783 -0.00003 0.00000 0.00395 0.00395 1.00178 D56 1.12281 0.00001 0.00000 0.00331 0.00330 1.12611 D57 -1.11972 -0.00001 0.00000 0.00257 0.00257 -1.11715 D58 3.12174 -0.00004 0.00000 0.00295 0.00294 3.12468 D59 -3.11478 0.00001 0.00000 0.00387 0.00386 -3.11092 D60 0.92587 -0.00001 0.00000 0.00313 0.00313 0.92900 D61 -1.11585 -0.00004 0.00000 0.00351 0.00351 -1.11235 D62 0.00576 0.00000 0.00000 -0.00512 -0.00512 0.00064 D63 -1.77058 0.00002 0.00000 0.00042 0.00043 -1.77015 D64 1.92354 0.00005 0.00000 -0.00265 -0.00265 1.92090 D65 1.77125 -0.00001 0.00000 -0.00124 -0.00124 1.77000 D66 -0.00509 0.00001 0.00000 0.00430 0.00430 -0.00079 D67 -2.59415 0.00003 0.00000 0.00123 0.00123 -2.59293 D68 -1.91435 -0.00006 0.00000 -0.00503 -0.00503 -1.91939 D69 2.59250 -0.00004 0.00000 0.00051 0.00051 2.59301 D70 0.00343 -0.00002 0.00000 -0.00256 -0.00256 0.00087 D71 -2.16200 0.00002 0.00000 0.00206 0.00207 -2.15993 D72 -0.18939 0.00003 0.00000 0.00363 0.00363 -0.18576 D73 2.47202 -0.00001 0.00000 0.00043 0.00043 2.47246 D74 2.15982 -0.00004 0.00000 -0.00061 -0.00061 2.15921 D75 0.18426 -0.00004 0.00000 0.00009 0.00009 0.18435 D76 -2.46940 -0.00002 0.00000 -0.00285 -0.00284 -2.47224 D77 -1.78450 0.00002 0.00000 -0.00253 -0.00253 -1.78704 D78 2.37707 0.00000 0.00000 -0.00340 -0.00340 2.37367 D79 0.30168 -0.00005 0.00000 -0.00354 -0.00354 0.29814 D80 1.78649 -0.00011 0.00000 0.00101 0.00101 1.78750 D81 -2.37402 -0.00004 0.00000 0.00079 0.00079 -2.37323 D82 -0.29976 0.00006 0.00000 0.00217 0.00217 -0.29759 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.029759 0.001800 NO RMS Displacement 0.005816 0.001200 NO Predicted change in Energy=-3.370688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784821 -0.703976 1.529314 2 6 0 -0.785023 0.706653 1.527383 3 6 0 -1.106246 1.365606 0.354505 4 6 0 -2.115159 0.776677 -0.609145 5 6 0 -2.114406 -0.780404 -0.607499 6 6 0 -1.105990 -1.366351 0.358420 7 1 0 -0.969666 2.443951 0.301301 8 1 0 -0.321092 1.247676 2.347235 9 1 0 -0.320794 -1.242595 2.350697 10 1 0 -3.110997 1.137387 -0.320364 11 1 0 -1.946713 1.168780 -1.620266 12 1 0 -3.110246 -1.141412 -0.319068 13 1 0 -1.944558 -1.174561 -1.617594 14 1 0 -0.968713 -2.444738 0.307997 15 6 0 0.716376 -0.692786 -0.869370 16 6 0 0.715027 0.691103 -0.871393 17 6 0 2.579407 0.002261 0.174105 18 1 0 0.386194 -1.346128 -1.664654 19 1 0 0.384028 1.340922 -1.669262 20 1 0 3.470044 0.001518 -0.479543 21 1 0 2.877124 0.004449 1.226631 22 8 0 1.781856 -1.142714 -0.093444 23 8 0 1.780387 1.145489 -0.097647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410631 0.000000 3 C 2.401388 1.383129 0.000000 4 C 2.921497 2.517721 1.514386 0.000000 5 C 2.517858 2.921698 2.558749 1.557082 0.000000 6 C 1.383069 2.401424 2.731960 2.558745 1.514344 7 H 3.384025 2.134379 1.088261 2.218303 3.540171 8 H 2.166331 1.086322 2.145075 3.490086 4.007435 9 H 1.086325 2.166316 3.377045 4.007228 3.490213 10 H 3.496144 3.001642 2.127571 1.097815 2.180266 11 H 3.844095 3.386854 2.155191 1.097490 2.202983 12 H 3.002577 3.497340 3.279460 2.180231 1.097824 13 H 3.386660 3.843743 3.323310 2.203045 1.097497 14 H 2.134404 3.384067 3.813109 3.540199 2.218277 15 C 2.829735 3.155479 3.009451 3.200723 2.844218 16 C 3.155818 2.829226 2.296697 2.843599 3.200104 17 C 3.695050 3.694173 3.933864 4.822049 4.822380 18 H 3.461946 3.971745 3.695657 3.446327 2.773196 19 H 3.972241 3.462299 2.513396 2.772753 3.445219 20 H 4.757847 4.757159 4.847556 5.640227 5.640377 21 H 3.742102 3.740971 4.298905 5.374877 5.375444 22 O 3.068169 3.554729 3.851423 4.374555 3.946691 23 O 3.556377 3.068327 2.930110 3.946256 4.374749 6 7 8 9 10 6 C 0.000000 7 H 3.813167 0.000000 8 H 3.377067 2.457146 0.000000 9 H 2.144997 4.267514 2.490274 0.000000 10 H 3.278644 2.584352 3.861582 4.536972 0.000000 11 H 3.323989 2.504617 4.288349 4.922082 1.745362 12 H 2.127589 4.221583 4.538314 3.862503 2.278799 13 H 2.155136 4.210249 4.921661 4.288189 2.896289 14 H 1.088259 4.888693 4.267532 2.457146 4.220881 15 C 2.298298 3.748643 3.897214 3.427366 4.277817 16 C 3.010259 2.699236 3.426789 3.897945 3.891178 17 C 3.935635 4.309750 3.832290 3.833847 5.823548 18 H 2.513932 4.479736 4.829423 4.078430 4.495031 19 H 3.696075 2.632922 4.078987 4.830259 3.751820 20 H 4.849055 5.127009 4.890429 4.891680 6.680242 21 H 4.300939 4.648139 3.609702 3.611831 6.287633 22 O 2.931526 4.537715 4.011641 3.225668 5.402810 23 O 3.853376 3.067239 3.225540 4.014013 4.896459 11 12 13 14 15 11 H 0.000000 12 H 2.895498 0.000000 13 H 2.343343 1.745307 0.000000 14 H 4.210961 2.584190 2.504700 0.000000 15 C 3.334864 3.891932 2.805800 2.700936 0.000000 16 C 2.806038 4.277370 3.333304 3.749592 1.383891 17 C 5.006625 5.824377 5.006132 4.312179 2.245621 18 H 3.430625 3.752014 2.337532 2.633262 1.080904 19 H 2.337603 4.493880 3.428212 4.480031 2.210486 20 H 5.657297 6.680738 5.656521 5.129030 2.866480 21 H 5.721005 6.288942 5.720865 4.651115 3.090014 22 O 4.645042 4.897302 4.026190 3.069535 1.392747 23 O 4.026188 5.403447 4.644146 4.540025 2.259852 16 17 18 19 20 16 C 0.000000 17 C 2.245770 0.000000 18 H 2.210816 3.163759 0.000000 19 H 1.080934 3.163811 2.687054 0.000000 20 H 2.866913 1.104759 3.568020 3.568322 0.000000 21 H 3.089962 1.093824 4.048249 4.048195 1.806265 22 O 2.259693 1.420788 2.111386 3.256619 2.075649 23 O 1.392890 1.421004 3.256907 2.111394 2.075922 21 22 23 21 H 0.000000 22 O 2.063539 0.000000 23 O 2.063617 2.288207 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 0.813954 0.706649 1.465971 2 6 0 0.812931 -0.703980 1.467135 3 6 0 1.100371 -1.365768 0.287109 4 6 0 2.082169 -0.779834 -0.705927 5 6 0 2.082753 0.777247 -0.707683 6 6 0 1.102491 1.366190 0.285025 7 1 0 0.961449 -2.444103 0.240152 8 1 0 0.371879 -1.242807 2.300943 9 1 0 0.373745 1.247466 2.298938 10 1 0 3.085462 -1.140802 -0.444578 11 1 0 1.884922 -1.173983 -1.711027 12 1 0 3.086638 1.137994 -0.448270 13 1 0 1.884787 1.169359 -1.713445 14 1 0 0.964740 2.444588 0.236127 15 6 0 -0.754365 0.691582 -0.889353 16 6 0 -0.754221 -0.692309 -0.888372 17 6 0 -2.587773 0.000466 0.207818 18 1 0 -0.446222 1.342900 -1.695075 19 1 0 -0.446415 -1.344155 -1.693836 20 1 0 -3.496506 0.000581 -0.420431 21 1 0 -2.855663 0.000831 1.268330 22 8 0 -1.797143 1.144145 -0.084653 23 8 0 -1.797692 -1.144062 -0.083867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546620 0.9994917 0.9277577 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2816546127 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000649 -0.000160 -0.000347 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508383851 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 -0.000007135 -0.000006270 -0.000001040 2 6 0.000002660 0.000006045 -0.000003656 3 6 -0.000011543 -0.000002863 0.000007968 4 6 0.000011507 0.000010450 -0.000000910 5 6 -0.000004031 -0.000011379 0.000003337 6 6 0.000013631 0.000006905 -0.000002884 7 1 0.000001370 -0.000000226 -0.000003969 8 1 -0.000000655 -0.000000831 -0.000000463 9 1 -0.000000513 -0.000001068 -0.000000495 10 1 0.000001492 0.000002578 -0.000001978 11 1 -0.000000243 0.000002746 0.000000964 12 1 0.000001893 -0.000004078 -0.000003158 13 1 0.000002585 -0.000000684 -0.000000063 14 1 -0.000002695 -0.000000130 0.000004351 15 6 -0.000021613 0.000018839 0.000019396 16 6 0.000019518 0.000004906 -0.000038448 17 6 -0.000001592 0.000078531 0.000000451 18 1 0.000002022 0.000008589 -0.000006326 19 1 -0.000000848 0.000003210 0.000001715 20 1 -0.000003055 0.000018534 0.000000702 21 1 0.000001104 -0.000008101 0.000003669 22 8 -0.000013185 -0.000062284 0.000011254 23 8 0.000009327 -0.000063417 0.000009585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078531 RMS 0.000016723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051708 RMS 0.000007634 Search for a saddle point. Step number 14 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00048 0.00196 0.00358 0.00388 Eigenvalues --- 0.01334 0.01434 0.01491 0.01596 0.02272 Eigenvalues --- 0.02442 0.02535 0.02790 0.03173 0.03492 Eigenvalues --- 0.03574 0.03983 0.04262 0.04639 0.05123 Eigenvalues --- 0.05138 0.05418 0.07090 0.07117 0.07371 Eigenvalues --- 0.07409 0.07833 0.08407 0.09120 0.09479 Eigenvalues --- 0.09899 0.10004 0.10481 0.11045 0.11677 Eigenvalues --- 0.11714 0.12665 0.14485 0.18532 0.18919 Eigenvalues --- 0.23464 0.25319 0.25709 0.25728 0.28475 Eigenvalues --- 0.29285 0.29740 0.30245 0.31291 0.31681 Eigenvalues --- 0.31870 0.32540 0.33691 0.35072 0.35090 Eigenvalues --- 0.35789 0.35867 0.37256 0.38573 0.38907 Eigenvalues --- 0.41352 0.41464 0.43672 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.57355 -0.55055 0.17933 -0.16779 -0.15698 D76 R17 D5 D65 D44 1 0.14539 0.12373 -0.12148 0.11772 0.11392 RFO step: Lambda0=1.128323129D-11 Lambda=-2.03474945D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114211 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66571 0.00000 0.00000 0.00003 0.00003 2.66574 R2 2.61362 -0.00001 0.00000 0.00008 0.00008 2.61370 R3 2.05286 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.61373 0.00000 0.00000 -0.00013 -0.00013 2.61361 R5 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R6 2.86178 -0.00001 0.00000 -0.00009 -0.00009 2.86168 R7 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R8 4.34013 0.00000 0.00000 0.00266 0.00266 4.34279 R9 2.94246 0.00001 0.00000 0.00005 0.00005 2.94251 R10 2.07457 0.00000 0.00000 0.00001 0.00001 2.07458 R11 2.07396 0.00000 0.00000 0.00001 0.00001 2.07397 R12 2.86170 0.00000 0.00000 0.00005 0.00005 2.86174 R13 2.07459 0.00000 0.00000 -0.00002 -0.00002 2.07457 R14 2.07397 0.00000 0.00000 -0.00002 -0.00002 2.07395 R15 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R16 4.34315 -0.00001 0.00000 -0.00252 -0.00252 4.34064 R17 2.61518 -0.00001 0.00000 -0.00003 -0.00003 2.61514 R18 2.04261 0.00000 0.00000 0.00005 0.00005 2.04267 R19 2.63191 0.00002 0.00000 0.00029 0.00028 2.63219 R20 2.04267 0.00000 0.00000 -0.00005 -0.00005 2.04262 R21 2.63218 -0.00001 0.00000 -0.00020 -0.00020 2.63198 R22 2.08769 0.00000 0.00000 -0.00002 -0.00002 2.08767 R23 2.06703 0.00000 0.00000 0.00002 0.00002 2.06704 R24 2.68490 0.00005 0.00000 0.00044 0.00044 2.68534 R25 2.68531 -0.00005 0.00000 -0.00042 -0.00042 2.68488 A1 2.06886 0.00000 0.00000 -0.00009 -0.00009 2.06877 A2 2.09083 0.00000 0.00000 0.00002 0.00002 2.09085 A3 2.09654 0.00000 0.00000 0.00004 0.00004 2.09657 A4 2.06874 0.00000 0.00000 0.00009 0.00009 2.06882 A5 2.09086 0.00000 0.00000 -0.00002 -0.00002 2.09084 A6 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09654 A7 2.10488 0.00000 0.00000 0.00032 0.00032 2.10520 A8 2.07646 0.00000 0.00000 0.00014 0.00014 2.07660 A9 1.69969 0.00000 0.00000 -0.00072 -0.00072 1.69898 A10 2.02400 0.00000 0.00000 -0.00001 -0.00001 2.02399 A11 1.64531 0.00000 0.00000 -0.00051 -0.00051 1.64481 A12 1.73695 0.00000 0.00000 0.00016 0.00016 1.73711 A13 1.96914 0.00000 0.00000 0.00004 0.00004 1.96918 A14 1.88512 0.00000 0.00000 0.00004 0.00004 1.88516 A15 1.92310 0.00000 0.00000 -0.00004 -0.00004 1.92306 A16 1.90576 0.00000 0.00000 -0.00004 -0.00004 1.90572 A17 1.93710 0.00000 0.00000 0.00009 0.00009 1.93720 A18 1.83816 0.00000 0.00000 -0.00011 -0.00011 1.83805 A19 1.96918 0.00000 0.00000 -0.00006 -0.00006 1.96912 A20 1.90570 0.00000 0.00000 0.00007 0.00007 1.90577 A21 1.93718 0.00000 0.00000 -0.00007 -0.00007 1.93712 A22 1.88518 0.00000 0.00000 -0.00005 -0.00005 1.88513 A23 1.92307 0.00000 0.00000 0.00003 0.00003 1.92310 A24 1.83806 0.00000 0.00000 0.00009 0.00009 1.83814 A25 2.10519 0.00000 0.00000 -0.00030 -0.00030 2.10490 A26 2.07659 0.00000 0.00000 -0.00013 -0.00013 2.07646 A27 1.69893 0.00000 0.00000 0.00077 0.00077 1.69969 A28 2.02402 0.00000 0.00000 0.00000 0.00000 2.02402 A29 1.64473 0.00000 0.00000 0.00045 0.00045 1.64518 A30 1.73720 0.00000 0.00000 -0.00021 -0.00021 1.73699 A31 1.86824 0.00000 0.00000 0.00053 0.00053 1.86877 A32 1.54449 0.00000 0.00000 0.00099 0.00099 1.54548 A33 1.78677 -0.00001 0.00000 -0.00024 -0.00023 1.78654 A34 2.21814 -0.00001 0.00000 -0.00064 -0.00064 2.21749 A35 1.90140 0.00000 0.00000 0.00011 0.00011 1.90150 A36 2.03569 0.00000 0.00000 -0.00022 -0.00022 2.03547 A37 1.86887 0.00000 0.00000 -0.00053 -0.00053 1.86834 A38 1.54540 0.00000 0.00000 -0.00092 -0.00092 1.54448 A39 1.78669 -0.00001 0.00000 0.00013 0.00013 1.78682 A40 2.21748 0.00000 0.00000 0.00063 0.00063 2.21811 A41 1.90145 0.00000 0.00000 -0.00009 -0.00009 1.90136 A42 2.03547 0.00000 0.00000 0.00022 0.00022 2.03569 A43 1.92826 0.00000 0.00000 0.00002 0.00002 1.92828 A44 1.91834 0.00002 0.00000 0.00008 0.00008 1.91841 A45 1.91846 -0.00002 0.00000 -0.00015 -0.00015 1.91831 A46 1.91304 -0.00001 0.00000 -0.00015 -0.00015 1.91289 A47 1.91288 0.00001 0.00000 0.00018 0.00018 1.91306 A48 1.87202 0.00000 0.00000 0.00002 0.00002 1.87204 A49 1.84836 -0.00002 0.00000 -0.00014 -0.00014 1.84822 A50 1.84820 0.00002 0.00000 0.00022 0.00022 1.84841 D1 -0.00015 0.00000 0.00000 0.00016 0.00016 0.00001 D2 -2.89455 0.00000 0.00000 0.00002 0.00002 -2.89453 D3 2.89448 0.00000 0.00000 -0.00001 -0.00001 2.89447 D4 0.00008 0.00000 0.00000 -0.00015 -0.00015 -0.00007 D5 -0.58282 0.00000 0.00000 -0.00069 -0.00069 -0.58351 D6 2.98766 0.00000 0.00000 0.00043 0.00043 2.98809 D7 1.15149 0.00000 0.00000 0.00026 0.00026 1.15175 D8 2.80656 0.00000 0.00000 -0.00052 -0.00052 2.80605 D9 0.09386 0.00000 0.00000 0.00061 0.00061 0.09447 D10 -1.74231 0.00000 0.00000 0.00043 0.00043 -1.74188 D11 0.58359 0.00000 0.00000 -0.00069 -0.00069 0.58291 D12 -2.98812 0.00000 0.00000 0.00050 0.00050 -2.98762 D13 -1.15182 0.00000 0.00000 0.00028 0.00028 -1.15154 D14 -2.80602 0.00000 0.00000 -0.00054 -0.00054 -2.80656 D15 -0.09455 0.00000 0.00000 0.00064 0.00064 -0.09391 D16 1.74175 0.00000 0.00000 0.00043 0.00043 1.74218 D17 -0.55350 0.00000 0.00000 0.00178 0.00178 -0.55173 D18 1.55462 0.00000 0.00000 0.00178 0.00178 1.55641 D19 -2.72928 0.00000 0.00000 0.00165 0.00165 -2.72763 D20 3.00590 0.00000 0.00000 0.00060 0.00060 3.00649 D21 -1.16916 0.00000 0.00000 0.00060 0.00060 -1.16856 D22 0.83012 0.00000 0.00000 0.00047 0.00047 0.83059 D23 1.21244 0.00000 0.00000 0.00068 0.00068 1.21312 D24 -2.96262 0.00000 0.00000 0.00069 0.00069 -2.96193 D25 -0.96334 0.00000 0.00000 0.00056 0.00056 -0.96278 D26 0.99568 0.00000 0.00000 0.00143 0.00143 0.99711 D27 -3.04448 0.00000 0.00000 0.00165 0.00165 -3.04283 D28 -1.00316 0.00000 0.00000 0.00168 0.00168 -1.00148 D29 -1.12715 0.00000 0.00000 0.00133 0.00133 -1.12582 D30 1.11588 0.00000 0.00000 0.00155 0.00155 1.11743 D31 -3.12598 0.00000 0.00000 0.00157 0.00157 -3.12441 D32 3.10982 0.00000 0.00000 0.00142 0.00142 3.11124 D33 -0.93034 0.00000 0.00000 0.00164 0.00164 -0.92870 D34 1.11098 0.00000 0.00000 0.00167 0.00167 1.11265 D35 0.00106 0.00000 0.00000 -0.00218 -0.00218 -0.00112 D36 2.09743 0.00000 0.00000 -0.00223 -0.00223 2.09520 D37 -2.16709 0.00000 0.00000 -0.00212 -0.00212 -2.16921 D38 -2.09525 0.00000 0.00000 -0.00223 -0.00223 -2.09748 D39 0.00113 0.00000 0.00000 -0.00228 -0.00228 -0.00116 D40 2.01978 0.00000 0.00000 -0.00217 -0.00217 2.01761 D41 2.16917 0.00000 0.00000 -0.00213 -0.00213 2.16704 D42 -2.01764 0.00000 0.00000 -0.00218 -0.00218 -2.01982 D43 0.00101 0.00000 0.00000 -0.00207 -0.00207 -0.00106 D44 0.55174 0.00000 0.00000 0.00178 0.00178 0.55351 D45 -3.00645 0.00000 0.00000 0.00066 0.00066 -3.00579 D46 -1.21300 0.00000 0.00000 0.00065 0.00065 -1.21235 D47 -1.55639 0.00000 0.00000 0.00176 0.00176 -1.55463 D48 1.16862 0.00000 0.00000 0.00064 0.00064 1.16925 D49 2.96207 0.00000 0.00000 0.00063 0.00063 2.96270 D50 2.72762 0.00000 0.00000 0.00167 0.00167 2.72929 D51 -0.83056 0.00000 0.00000 0.00055 0.00055 -0.83001 D52 0.96288 0.00000 0.00000 0.00055 0.00055 0.96343 D53 -0.99679 0.00000 0.00000 0.00145 0.00145 -0.99534 D54 3.04313 0.00000 0.00000 0.00166 0.00166 3.04479 D55 1.00178 0.00000 0.00000 0.00167 0.00167 1.00345 D56 1.12611 0.00000 0.00000 0.00136 0.00136 1.12747 D57 -1.11715 0.00001 0.00000 0.00157 0.00157 -1.11558 D58 3.12468 0.00000 0.00000 0.00158 0.00158 3.12627 D59 -3.11092 0.00000 0.00000 0.00143 0.00143 -3.10949 D60 0.92900 0.00000 0.00000 0.00164 0.00164 0.93064 D61 -1.11235 0.00000 0.00000 0.00165 0.00165 -1.11070 D62 0.00064 0.00000 0.00000 -0.00162 -0.00162 -0.00098 D63 -1.77015 0.00000 0.00000 -0.00024 -0.00024 -1.77039 D64 1.92090 -0.00001 0.00000 -0.00177 -0.00177 1.91913 D65 1.77000 0.00001 0.00000 -0.00015 -0.00015 1.76985 D66 -0.00079 0.00000 0.00000 0.00122 0.00122 0.00044 D67 -2.59293 0.00000 0.00000 -0.00030 -0.00030 -2.59323 D68 -1.91939 0.00000 0.00000 -0.00165 -0.00165 -1.92104 D69 2.59301 0.00000 0.00000 -0.00027 -0.00027 2.59273 D70 0.00087 -0.00001 0.00000 -0.00180 -0.00180 -0.00093 D71 -2.15993 0.00001 0.00000 0.00112 0.00112 -2.15881 D72 -0.18576 0.00001 0.00000 0.00165 0.00165 -0.18411 D73 2.47246 0.00000 0.00000 0.00016 0.00016 2.47262 D74 2.15921 0.00000 0.00000 0.00069 0.00069 2.15990 D75 0.18435 0.00001 0.00000 0.00126 0.00126 0.18562 D76 -2.47224 0.00000 0.00000 -0.00024 -0.00024 -2.47247 D77 -1.78704 0.00001 0.00000 -0.00075 -0.00075 -1.78779 D78 2.37367 0.00000 0.00000 -0.00074 -0.00074 2.37294 D79 0.29814 0.00000 0.00000 -0.00088 -0.00088 0.29726 D80 1.78750 0.00000 0.00000 -0.00023 -0.00023 1.78727 D81 -2.37323 0.00000 0.00000 -0.00019 -0.00019 -2.37342 D82 -0.29759 -0.00001 0.00000 -0.00025 -0.00025 -0.29785 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005331 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-1.017290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784136 -0.703322 1.529281 2 6 0 -0.785567 0.707323 1.527382 3 6 0 -1.107470 1.366096 0.354669 4 6 0 -2.115245 0.776378 -0.609614 5 6 0 -2.114311 -0.780728 -0.606950 6 6 0 -1.104706 -1.365858 0.358263 7 1 0 -0.971421 2.444497 0.301264 8 1 0 -0.322122 1.248715 2.347269 9 1 0 -0.319541 -1.241572 2.350583 10 1 0 -3.111465 1.137121 -0.322168 11 1 0 -1.945833 1.167938 -1.620791 12 1 0 -3.109738 -1.141733 -0.317123 13 1 0 -1.945490 -1.175457 -1.616983 14 1 0 -0.966852 -2.444180 0.308000 15 6 0 0.715786 -0.692389 -0.869865 16 6 0 0.715575 0.691485 -0.871174 17 6 0 2.579314 0.001004 0.174215 18 1 0 0.385369 -1.344511 -1.666091 19 1 0 0.384772 1.342515 -1.668097 20 1 0 3.470106 0.001197 -0.479205 21 1 0 2.876749 0.001628 1.226832 22 8 0 1.781674 -1.143786 -0.095082 23 8 0 1.780572 1.144445 -0.096279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410647 0.000000 3 C 2.401406 1.383062 0.000000 4 C 2.921683 2.517849 1.514338 0.000000 5 C 2.517705 2.921512 2.558769 1.557109 0.000000 6 C 1.383113 2.401410 2.731958 2.558740 1.514369 7 H 3.384060 2.134403 1.088259 2.218254 3.540216 8 H 2.166335 1.086324 2.144995 3.490207 4.007242 9 H 1.086324 2.166341 3.377046 4.007423 3.490068 10 H 3.497364 3.002560 2.127566 1.097823 2.180267 11 H 3.843710 3.386647 2.155124 1.097496 2.203080 12 H 3.001639 3.496138 3.278657 2.180302 1.097816 13 H 3.386832 3.844127 3.324031 2.203014 1.097487 14 H 2.134362 3.384040 3.813156 3.540172 2.218303 15 C 2.829450 3.155954 3.010167 3.199960 2.843656 16 C 3.155440 2.829619 2.298104 2.844145 3.200856 17 C 3.693924 3.694912 3.935533 4.822290 4.821975 18 H 3.462552 3.972327 3.695866 3.444907 2.772729 19 H 3.971778 3.461827 2.513747 2.773262 3.446681 20 H 4.756988 4.757705 4.848968 5.640395 5.640340 21 H 3.740389 3.741777 4.300749 5.375200 5.374525 22 O 3.068541 3.556644 3.853431 4.374671 3.946202 23 O 3.554492 3.067967 2.931428 3.946692 4.374607 6 7 8 9 10 6 C 0.000000 7 H 3.813111 0.000000 8 H 3.377065 2.457156 0.000000 9 H 2.145057 4.267523 2.490290 0.000000 10 H 3.279478 2.584123 3.862484 4.538350 0.000000 11 H 3.323292 2.504671 4.288176 4.921623 1.745299 12 H 2.127565 4.220883 4.536962 3.861583 2.278861 13 H 2.155172 4.211004 4.922116 4.288317 2.895524 14 H 1.088260 4.888684 4.267524 2.457117 4.221635 15 C 2.296966 3.749435 3.898088 3.427067 4.277258 16 C 3.009584 2.700670 3.427199 3.897164 3.891816 17 C 3.933725 4.312136 3.833703 3.831962 5.824271 18 H 2.513720 4.479726 4.830364 4.079358 4.493603 19 H 3.695939 2.632871 4.078193 4.829426 3.751984 20 H 4.847587 5.128938 4.891446 4.890153 6.680723 21 H 4.298420 4.651096 3.611563 3.608966 6.288677 22 O 2.930192 4.540087 4.014361 3.225824 5.403417 23 O 3.851371 3.069469 3.225387 4.011319 4.897255 11 12 13 14 15 11 H 0.000000 12 H 2.896344 0.000000 13 H 2.343398 1.745350 0.000000 14 H 4.210230 2.584397 2.504586 0.000000 15 C 3.333005 3.891282 2.806053 2.699520 0.000000 16 C 2.805713 4.277929 3.335112 3.748787 1.383874 17 C 5.006070 5.823451 5.006626 4.309538 2.245804 18 H 3.427674 3.751880 2.337497 2.633402 1.080932 19 H 2.337613 4.495355 3.431169 4.480056 2.210787 20 H 5.656580 6.680337 5.657538 5.127002 2.867046 21 H 5.720711 6.287217 5.720735 4.647526 3.089912 22 O 4.643938 4.896449 4.026032 3.067229 1.392897 23 O 4.026262 5.402825 4.645216 4.537621 2.259682 16 17 18 19 20 16 C 0.000000 17 C 2.245691 0.000000 18 H 2.210477 3.163943 0.000000 19 H 1.080906 3.163824 2.687026 0.000000 20 H 2.866632 1.104748 3.568645 3.568176 0.000000 21 H 3.090017 1.093832 4.048218 4.048276 1.806276 22 O 2.259890 1.421019 2.111404 3.256900 2.075895 23 O 1.392786 1.420779 3.256655 2.111422 2.075613 21 22 23 21 H 0.000000 22 O 2.063642 0.000000 23 O 2.063554 2.288231 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 0.812855 0.703582 1.467328 2 6 0 0.813932 -0.707064 1.465790 3 6 0 1.102451 -1.366233 0.284641 4 6 0 2.082719 -0.777005 -0.707883 5 6 0 2.082191 0.780103 -0.705635 6 6 0 1.100370 1.365723 0.287537 7 1 0 0.964719 -2.444618 0.235406 8 1 0 0.373710 -1.248125 2.298590 9 1 0 0.371752 1.242162 2.301270 10 1 0 3.086582 -1.137887 -0.448581 11 1 0 1.884737 -1.168808 -1.713761 12 1 0 3.085482 1.140969 -0.444136 13 1 0 1.884999 1.174589 -1.710610 14 1 0 0.961380 2.444061 0.240881 15 6 0 -0.754221 0.692314 -0.888502 16 6 0 -0.754340 -0.691560 -0.889423 17 6 0 -2.587669 -0.000379 0.207983 18 1 0 -0.446281 1.344142 -1.693925 19 1 0 -0.446312 -1.342884 -1.695186 20 1 0 -3.496557 -0.000557 -0.420022 21 1 0 -2.855261 -0.000646 1.268579 22 8 0 -1.797708 1.144160 -0.084056 23 8 0 -1.797127 -1.144071 -0.084635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546121 0.9995070 0.9277770 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2811604126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000909 0.000003 -0.000263 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.508383841 A.U. after 8 cycles NFock= 8 Conv=0.17D-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 0.000005220 -0.000000358 -0.000003345 2 6 -0.000004588 -0.000002916 0.000000899 3 6 0.000010388 0.000001716 -0.000001472 4 6 -0.000007398 0.000000929 0.000000439 5 6 0.000008107 0.000002134 -0.000003031 6 6 -0.000014753 -0.000001489 0.000007570 7 1 -0.000004191 0.000000744 0.000007139 8 1 -0.000000605 0.000000286 -0.000000426 9 1 -0.000000184 0.000001047 -0.000000322 10 1 0.000000466 0.000001182 -0.000003308 11 1 0.000003385 -0.000001397 -0.000001857 12 1 -0.000000146 0.000000627 -0.000000758 13 1 -0.000000877 -0.000000541 -0.000000924 14 1 0.000002558 0.000000178 -0.000005913 15 6 0.000034452 -0.000011318 -0.000024437 16 6 0.000003442 -0.000018939 0.000029230 17 6 -0.000005433 -0.000083178 -0.000010523 18 1 -0.000001240 -0.000006499 0.000006354 19 1 0.000002892 -0.000007700 -0.000004873 20 1 0.000005278 -0.000019430 0.000002543 21 1 -0.000000120 0.000008784 -0.000000406 22 8 -0.000001899 0.000070844 0.000004375 23 8 -0.000034755 0.000065294 0.000003048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083178 RMS 0.000017906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054735 RMS 0.000007977 Search for a saddle point. Step number 15 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03872 -0.00066 0.00199 0.00348 0.00459 Eigenvalues --- 0.01334 0.01431 0.01489 0.01596 0.02269 Eigenvalues --- 0.02441 0.02527 0.02778 0.03173 0.03475 Eigenvalues --- 0.03571 0.03982 0.04261 0.04641 0.05117 Eigenvalues --- 0.05139 0.05414 0.07023 0.07116 0.07368 Eigenvalues --- 0.07394 0.07835 0.08406 0.09118 0.09463 Eigenvalues --- 0.09940 0.10017 0.10481 0.11096 0.11677 Eigenvalues --- 0.11714 0.12669 0.14486 0.18539 0.18906 Eigenvalues --- 0.23591 0.25317 0.25715 0.25730 0.28472 Eigenvalues --- 0.29285 0.29740 0.30245 0.31291 0.31681 Eigenvalues --- 0.31875 0.32539 0.33693 0.35072 0.35090 Eigenvalues --- 0.35789 0.35868 0.37285 0.38573 0.38914 Eigenvalues --- 0.41353 0.41468 0.43673 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.57074 -0.55305 0.17874 -0.16858 -0.15425 D76 R17 D5 D65 D11 1 0.14450 0.12346 -0.12044 0.11620 0.11515 RFO step: Lambda0=1.196508607D-09 Lambda=-6.57462094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05819711 RMS(Int)= 0.00234464 Iteration 2 RMS(Cart)= 0.00290138 RMS(Int)= 0.00062761 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00062760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66574 0.00000 0.00000 -0.00126 -0.00117 2.66456 R2 2.61370 0.00000 0.00000 0.00105 0.00110 2.61481 R3 2.05285 0.00000 0.00000 -0.00041 -0.00041 2.05244 R4 2.61361 0.00000 0.00000 0.00037 0.00040 2.61401 R5 2.05285 0.00000 0.00000 0.00013 0.00013 2.05299 R6 2.86168 0.00000 0.00000 0.00026 0.00029 2.86197 R7 2.05651 0.00000 0.00000 0.00029 0.00029 2.05680 R8 4.34279 0.00000 0.00000 0.02285 0.02279 4.36558 R9 2.94251 0.00000 0.00000 -0.00030 -0.00027 2.94224 R10 2.07458 0.00000 0.00000 -0.00042 -0.00042 2.07416 R11 2.07397 0.00000 0.00000 0.00158 0.00158 2.07555 R12 2.86174 0.00000 0.00000 0.00008 0.00008 2.86183 R13 2.07457 0.00000 0.00000 0.00046 0.00046 2.07503 R14 2.07395 0.00000 0.00000 -0.00146 -0.00146 2.07249 R15 2.05651 0.00000 0.00000 -0.00017 -0.00017 2.05634 R16 4.34064 0.00000 0.00000 -0.04350 -0.04351 4.29713 R17 2.61514 0.00000 0.00000 0.00170 0.00128 2.61643 R18 2.04267 0.00000 0.00000 0.00070 0.00070 2.04336 R19 2.63219 -0.00003 0.00000 0.00173 0.00167 2.63386 R20 2.04262 0.00000 0.00000 0.00005 0.00005 2.04267 R21 2.63198 0.00000 0.00000 -0.00448 -0.00460 2.62738 R22 2.08767 0.00000 0.00000 0.00176 0.00176 2.08943 R23 2.06704 0.00000 0.00000 -0.00170 -0.00170 2.06535 R24 2.68534 -0.00005 0.00000 -0.01856 -0.01826 2.66707 R25 2.68488 0.00005 0.00000 0.01461 0.01478 2.69966 A1 2.06877 0.00000 0.00000 -0.00558 -0.00627 2.06250 A2 2.09085 0.00000 0.00000 0.00022 0.00061 2.09146 A3 2.09657 0.00000 0.00000 0.00555 0.00588 2.10245 A4 2.06882 0.00000 0.00000 0.00523 0.00453 2.07336 A5 2.09084 0.00000 0.00000 -0.00048 -0.00009 2.09075 A6 2.09654 0.00000 0.00000 -0.00543 -0.00510 2.09145 A7 2.10520 0.00000 0.00000 0.01751 0.01620 2.12140 A8 2.07660 0.00000 0.00000 -0.00291 -0.00288 2.07372 A9 1.69898 0.00000 0.00000 -0.01089 -0.01023 1.68875 A10 2.02399 0.00000 0.00000 -0.00329 -0.00242 2.02157 A11 1.64481 0.00000 0.00000 -0.02941 -0.02995 1.61486 A12 1.73711 0.00000 0.00000 0.01373 0.01383 1.75093 A13 1.96918 0.00000 0.00000 -0.00285 -0.00645 1.96273 A14 1.88516 0.00000 0.00000 0.01354 0.01468 1.89983 A15 1.92306 0.00000 0.00000 -0.00872 -0.00764 1.91542 A16 1.90572 0.00000 0.00000 0.00301 0.00415 1.90987 A17 1.93720 0.00000 0.00000 -0.00009 0.00083 1.93803 A18 1.83805 0.00000 0.00000 -0.00441 -0.00493 1.83312 A19 1.96912 0.00000 0.00000 0.00230 -0.00142 1.96770 A20 1.90577 0.00000 0.00000 -0.00182 -0.00074 1.90503 A21 1.93712 0.00000 0.00000 -0.00078 0.00029 1.93741 A22 1.88513 0.00000 0.00000 -0.01220 -0.01119 1.87393 A23 1.92310 0.00000 0.00000 0.00756 0.00884 1.93194 A24 1.83814 0.00000 0.00000 0.00462 0.00408 1.84222 A25 2.10490 0.00000 0.00000 -0.01704 -0.01834 2.08656 A26 2.07646 0.00000 0.00000 0.00213 0.00211 2.07857 A27 1.69969 0.00000 0.00000 0.00667 0.00739 1.70709 A28 2.02402 0.00000 0.00000 0.00263 0.00346 2.02748 A29 1.64518 0.00000 0.00000 0.03378 0.03327 1.67845 A30 1.73699 0.00000 0.00000 -0.01141 -0.01139 1.72560 A31 1.86877 0.00000 0.00000 0.00952 0.00876 1.87753 A32 1.54548 0.00000 0.00000 0.01882 0.01903 1.56452 A33 1.78654 0.00000 0.00000 -0.02543 -0.02474 1.76180 A34 2.21749 0.00001 0.00000 0.00087 0.00048 2.21797 A35 1.90150 0.00000 0.00000 -0.00730 -0.00735 1.89415 A36 2.03547 0.00000 0.00000 0.00331 0.00361 2.03908 A37 1.86834 0.00000 0.00000 -0.00884 -0.00944 1.85889 A38 1.54448 0.00000 0.00000 -0.01217 -0.01203 1.53245 A39 1.78682 -0.00001 0.00000 0.01150 0.01195 1.79876 A40 2.21811 -0.00001 0.00000 -0.00237 -0.00275 2.21536 A41 1.90136 0.00001 0.00000 0.00331 0.00329 1.90465 A42 2.03569 0.00000 0.00000 0.00531 0.00562 2.04132 A43 1.92828 0.00000 0.00000 0.00125 0.00123 1.92952 A44 1.91841 -0.00002 0.00000 0.00030 0.00044 1.91885 A45 1.91831 0.00002 0.00000 0.00427 0.00448 1.92279 A46 1.91289 0.00001 0.00000 0.00752 0.00769 1.92058 A47 1.91306 -0.00001 0.00000 -0.00976 -0.00963 1.90343 A48 1.87204 0.00000 0.00000 -0.00373 -0.00440 1.86765 A49 1.84822 0.00002 0.00000 -0.00252 -0.00379 1.84442 A50 1.84841 -0.00003 0.00000 -0.01552 -0.01675 1.83166 D1 0.00001 0.00000 0.00000 -0.02662 -0.02661 -0.02660 D2 -2.89453 0.00000 0.00000 -0.02279 -0.02296 -2.91750 D3 2.89447 0.00000 0.00000 -0.02499 -0.02480 2.86967 D4 -0.00007 0.00000 0.00000 -0.02117 -0.02115 -0.02123 D5 -0.58351 0.00000 0.00000 -0.02129 -0.02058 -0.60409 D6 2.98809 0.00000 0.00000 0.01018 0.01047 2.99857 D7 1.15175 0.00000 0.00000 0.01894 0.01879 1.17053 D8 2.80605 0.00000 0.00000 -0.02214 -0.02162 2.78443 D9 0.09447 0.00000 0.00000 0.00933 0.00943 0.10390 D10 -1.74188 0.00000 0.00000 0.01810 0.01775 -1.72413 D11 0.58291 0.00000 0.00000 -0.02065 -0.02137 0.56153 D12 -2.98762 0.00000 0.00000 0.00822 0.00791 -2.97972 D13 -1.15154 0.00000 0.00000 0.01694 0.01715 -1.13438 D14 -2.80656 0.00000 0.00000 -0.02377 -0.02429 -2.83085 D15 -0.09391 0.00000 0.00000 0.00511 0.00499 -0.08892 D16 1.74218 0.00000 0.00000 0.01382 0.01423 1.75641 D17 -0.55173 0.00000 0.00000 0.12006 0.12001 -0.43172 D18 1.55641 0.00000 0.00000 0.13130 0.13120 1.68761 D19 -2.72763 0.00000 0.00000 0.12896 0.12937 -2.59826 D20 3.00649 0.00000 0.00000 0.09212 0.09184 3.09833 D21 -1.16856 0.00000 0.00000 0.10335 0.10303 -1.06553 D22 0.83059 0.00000 0.00000 0.10102 0.10120 0.93179 D23 1.21312 0.00000 0.00000 0.09243 0.09201 1.30513 D24 -2.96193 0.00000 0.00000 0.10366 0.10320 -2.85873 D25 -0.96278 0.00000 0.00000 0.10133 0.10137 -0.86142 D26 0.99711 0.00000 0.00000 0.03678 0.03687 1.03398 D27 -3.04283 0.00000 0.00000 0.02788 0.02778 -3.01505 D28 -1.00148 -0.00001 0.00000 0.03144 0.03165 -0.96982 D29 -1.12582 0.00000 0.00000 0.02649 0.02734 -1.09848 D30 1.11743 0.00000 0.00000 0.01759 0.01825 1.13567 D31 -3.12441 -0.00001 0.00000 0.02116 0.02212 -3.10229 D32 3.11124 0.00000 0.00000 0.03422 0.03446 -3.13749 D33 -0.92870 0.00000 0.00000 0.02532 0.02537 -0.90333 D34 1.11265 -0.00001 0.00000 0.02888 0.02924 1.14189 D35 -0.00112 0.00000 0.00000 -0.15676 -0.15656 -0.15767 D36 2.09520 0.00000 0.00000 -0.17193 -0.17206 1.92314 D37 -2.16921 0.00000 0.00000 -0.16785 -0.16739 -2.33660 D38 -2.09748 0.00000 0.00000 -0.17408 -0.17378 -2.27126 D39 -0.00116 0.00000 0.00000 -0.18926 -0.18929 -0.19045 D40 2.01761 0.00000 0.00000 -0.18518 -0.18461 1.83300 D41 2.16704 0.00000 0.00000 -0.17046 -0.17074 1.99630 D42 -2.01982 0.00000 0.00000 -0.18564 -0.18625 -2.20607 D43 -0.00106 0.00000 0.00000 -0.18156 -0.18157 -0.18262 D44 0.55351 0.00000 0.00000 0.12067 0.12059 0.67410 D45 -3.00579 0.00000 0.00000 0.09016 0.09030 -2.91549 D46 -1.21235 0.00000 0.00000 0.09523 0.09551 -1.11683 D47 -1.55463 0.00000 0.00000 0.12985 0.12995 -1.42467 D48 1.16925 0.00000 0.00000 0.09934 0.09967 1.26892 D49 2.96270 0.00000 0.00000 0.10441 0.10488 3.06758 D50 2.72929 0.00000 0.00000 0.12713 0.12672 2.85601 D51 -0.83001 0.00000 0.00000 0.09663 0.09644 -0.73358 D52 0.96343 0.00000 0.00000 0.10170 0.10165 1.06508 D53 -0.99534 0.00000 0.00000 0.03478 0.03471 -0.96063 D54 3.04479 0.00000 0.00000 0.02483 0.02480 3.06958 D55 1.00345 -0.00001 0.00000 0.01916 0.01902 1.02247 D56 1.12747 0.00000 0.00000 0.02518 0.02432 1.15179 D57 -1.11558 0.00000 0.00000 0.01522 0.01441 -1.10118 D58 3.12627 0.00000 0.00000 0.00955 0.00863 3.13489 D59 -3.10949 0.00000 0.00000 0.03361 0.03340 -3.07609 D60 0.93064 0.00000 0.00000 0.02366 0.02349 0.95413 D61 -1.11070 0.00000 0.00000 0.01799 0.01771 -1.09298 D62 -0.00098 0.00000 0.00000 -0.04457 -0.04463 -0.04560 D63 -1.77039 0.00000 0.00000 -0.01984 -0.01961 -1.79000 D64 1.91913 0.00000 0.00000 -0.03407 -0.03395 1.88519 D65 1.76985 0.00000 0.00000 -0.01108 -0.01143 1.75842 D66 0.00044 -0.00001 0.00000 0.01366 0.01359 0.01403 D67 -2.59323 0.00000 0.00000 -0.00058 -0.00075 -2.59398 D68 -1.92104 0.00001 0.00000 -0.01658 -0.01704 -1.93808 D69 2.59273 0.00000 0.00000 0.00816 0.00798 2.60071 D70 -0.00093 0.00001 0.00000 -0.00608 -0.00636 -0.00729 D71 -2.15881 -0.00001 0.00000 -0.03668 -0.03646 -2.19527 D72 -0.18411 -0.00001 0.00000 -0.04065 -0.04066 -0.22476 D73 2.47262 0.00000 0.00000 -0.04591 -0.04626 2.42636 D74 2.15990 0.00000 0.00000 0.04395 0.04327 2.20317 D75 0.18562 -0.00001 0.00000 0.04726 0.04700 0.23262 D76 -2.47247 0.00000 0.00000 0.03735 0.03716 -2.43531 D77 -1.78779 -0.00001 0.00000 0.06737 0.06754 -1.72025 D78 2.37294 0.00000 0.00000 0.06078 0.06072 2.43366 D79 0.29726 0.00001 0.00000 0.07047 0.07056 0.36782 D80 1.78727 -0.00001 0.00000 -0.07201 -0.07206 1.71521 D81 -2.37342 0.00000 0.00000 -0.07401 -0.07388 -2.44730 D82 -0.29785 0.00000 0.00000 -0.07256 -0.07249 -0.37033 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.312915 0.001800 NO RMS Displacement 0.058309 0.001200 NO Predicted change in Energy=-1.909593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770672 -0.708246 1.525130 2 6 0 -0.820268 0.700869 1.535534 3 6 0 -1.141428 1.364919 0.365344 4 6 0 -2.086731 0.763077 -0.653415 5 6 0 -2.137055 -0.790987 -0.572771 6 6 0 -1.078588 -1.364081 0.346282 7 1 0 -1.032009 2.447220 0.329357 8 1 0 -0.388360 1.250045 2.367466 9 1 0 -0.283628 -1.237753 2.338787 10 1 0 -3.092559 1.170000 -0.487756 11 1 0 -1.806991 1.096772 -1.661746 12 1 0 -3.114676 -1.099812 -0.179552 13 1 0 -2.066953 -1.238931 -1.571374 14 1 0 -0.916239 -2.438049 0.280319 15 6 0 0.708659 -0.663782 -0.872795 16 6 0 0.724720 0.720136 -0.834074 17 6 0 2.583896 -0.022204 0.161388 18 1 0 0.385389 -1.289324 -1.693409 19 1 0 0.404786 1.395478 -1.615083 20 1 0 3.438047 -0.012452 -0.540651 21 1 0 2.937287 -0.046442 1.195329 22 8 0 1.762523 -1.140842 -0.095360 23 8 0 1.776869 1.141199 -0.028614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410026 0.000000 3 C 2.404283 1.383275 0.000000 4 C 2.939874 2.529683 1.514491 0.000000 5 C 2.505002 2.899053 2.553285 1.556969 0.000000 6 C 1.383696 2.396887 2.729790 2.557449 1.514413 7 H 3.384544 2.132940 1.088413 2.216894 3.538495 8 H 2.165779 1.086394 2.142149 3.499618 3.983559 9 H 1.086107 2.165977 3.377011 4.025888 3.480224 10 H 3.601483 3.078488 2.138384 1.097598 2.183046 11 H 3.806340 3.369415 2.150342 1.098334 2.204188 12 H 2.924657 3.383531 3.203985 2.179810 1.098060 13 H 3.398575 3.869099 3.374539 2.202516 1.096712 14 H 2.136109 3.381950 3.810578 3.533994 2.220578 15 C 2.817879 3.162268 3.011882 3.146149 2.864312 16 C 3.137247 2.828851 2.310163 2.817576 3.246772 17 C 3.685589 3.741583 3.980420 4.805759 4.839152 18 H 3.468879 3.980018 3.689801 3.377175 2.804798 19 H 3.958320 3.451032 2.512728 2.744520 3.511125 20 H 4.739714 4.790889 4.867192 5.580083 5.629290 21 H 3.780967 3.846223 4.395080 5.414234 5.424893 22 O 3.038125 3.566865 3.863161 4.330483 3.944240 23 O 3.510632 3.063588 2.953254 3.932017 4.398665 6 7 8 9 10 6 C 0.000000 7 H 3.811623 0.000000 8 H 3.375686 2.449775 0.000000 9 H 2.148952 4.263439 2.490167 0.000000 10 H 3.342644 2.558287 3.933369 4.655826 0.000000 11 H 3.258611 2.527608 4.274408 4.875952 1.742499 12 H 2.119432 4.144626 4.409301 3.791555 2.290748 13 H 2.161003 4.274530 4.952489 4.297629 2.833558 14 H 1.088171 4.886887 4.270466 2.465400 4.283028 15 C 2.273943 3.762104 3.919882 3.410035 4.237957 16 C 2.998187 2.724424 3.430686 3.862272 3.859266 17 C 3.904946 4.381898 3.914039 3.800174 5.836513 18 H 2.511803 4.479102 4.851576 4.087646 4.426963 19 H 3.696285 2.636548 4.063364 4.800095 3.681458 20 H 4.797243 5.175741 4.969148 4.862447 6.637003 21 H 4.310952 4.766924 3.756955 3.619532 6.377425 22 O 2.883886 4.567710 4.050697 3.181383 5.391270 23 O 3.817147 3.118274 3.231295 3.938230 4.891112 11 12 13 14 15 11 H 0.000000 12 H 2.954982 0.000000 13 H 2.351862 1.747640 0.000000 14 H 4.130377 2.614476 2.488131 0.000000 15 C 3.170251 3.910064 2.919389 2.667955 0.000000 16 C 2.690066 4.299020 3.489269 3.729444 1.384553 17 C 4.884241 5.809578 5.110116 4.254573 2.235547 18 H 3.240522 3.818132 2.455894 2.628575 1.081302 19 H 2.232344 4.546849 3.612689 4.475890 2.209952 20 H 5.477011 6.652136 5.733382 5.051466 2.825616 21 H 5.654908 6.294930 5.841155 4.626736 3.102422 22 O 4.494654 4.878098 4.105256 2.999941 1.393779 23 O 3.938674 5.382576 4.777039 4.489910 2.260901 16 17 18 19 20 16 C 0.000000 17 C 2.235743 0.000000 18 H 2.211681 3.143135 0.000000 19 H 1.080935 3.148681 2.686015 0.000000 20 H 2.825761 1.105680 3.503994 3.512455 0.000000 21 H 3.098640 1.092935 4.049906 4.048593 1.807081 22 O 2.255210 1.411355 2.114782 3.253602 2.068557 23 O 1.390352 1.428600 3.258098 2.112855 2.086289 21 22 23 21 H 0.000000 22 O 2.060014 0.000000 23 O 2.062788 2.283062 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 0.790319 0.698851 1.464795 2 6 0 0.841818 -0.710235 1.464034 3 6 0 1.134481 -1.365628 0.281555 4 6 0 2.053378 -0.755379 -0.756186 5 6 0 2.103868 0.798148 -0.665878 6 6 0 1.067973 1.363351 0.283287 7 1 0 1.025473 -2.447797 0.240685 8 1 0 0.431435 -1.265814 2.302586 9 1 0 0.323092 1.221981 2.294049 10 1 0 3.063503 -1.162094 -0.618520 11 1 0 1.748976 -1.082374 -1.759556 12 1 0 3.090626 1.105530 -0.294984 13 1 0 2.008361 1.252987 -1.659244 14 1 0 0.902765 2.437535 0.228957 15 6 0 -0.748291 0.669201 -0.895764 16 6 0 -0.761752 -0.714976 -0.866404 17 6 0 -2.596400 0.017851 0.180295 18 1 0 -0.446319 1.300918 -1.719755 19 1 0 -0.460597 -1.384392 -1.659882 20 1 0 -3.467779 0.011867 -0.500287 21 1 0 -2.923929 0.034361 1.222868 22 8 0 -1.783003 1.139372 -0.088962 23 8 0 -1.792994 -1.143098 -0.037954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9620376 1.0018862 0.9295808 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.9807312202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000881 -0.000193 -0.001372 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508026144 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210564 0.000254564 0.000116889 2 6 -0.000066517 0.000054974 0.000117898 3 6 -0.000005261 0.000230504 -0.000550898 4 6 0.000119203 -0.000685271 -0.000195361 5 6 -0.000276863 0.000779072 -0.000108032 6 6 0.000103649 -0.000554776 -0.000098167 7 1 0.000187182 -0.000023994 -0.000137512 8 1 -0.000024904 -0.000020494 0.000011051 9 1 -0.000059945 -0.000046015 -0.000004114 10 1 -0.000091419 -0.000353923 0.000611296 11 1 -0.000503565 -0.000052733 -0.000071723 12 1 -0.000141473 0.000121149 -0.000289788 13 1 0.000379282 0.000238357 -0.000082427 14 1 -0.000110550 -0.000019847 0.000218233 15 6 -0.001995679 0.000300041 0.000670201 16 6 -0.001099375 0.001520710 -0.001276648 17 6 0.000699916 0.004763126 0.001489516 18 1 0.000076987 0.000195670 -0.000113790 19 1 0.000021162 0.000283259 0.000141672 20 1 -0.000451963 0.001202434 0.000002150 21 1 0.000033880 -0.000542975 0.000222767 22 8 0.000257776 -0.004079207 -0.000015717 23 8 0.002737913 -0.003564624 -0.000657493 ------------------------------------------------------------------- Cartesian Forces: Max 0.004763126 RMS 0.001062039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003469734 RMS 0.000504151 Search for a saddle point. Step number 16 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 11 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00059 0.00245 0.00346 0.00470 Eigenvalues --- 0.01334 0.01432 0.01489 0.01596 0.02268 Eigenvalues --- 0.02440 0.02526 0.02777 0.03173 0.03473 Eigenvalues --- 0.03566 0.03980 0.04261 0.04644 0.05115 Eigenvalues --- 0.05137 0.05413 0.07022 0.07113 0.07368 Eigenvalues --- 0.07392 0.07834 0.08405 0.09105 0.09464 Eigenvalues --- 0.09949 0.10022 0.10481 0.11159 0.11674 Eigenvalues --- 0.11711 0.12640 0.14465 0.18469 0.18896 Eigenvalues --- 0.23625 0.25301 0.25557 0.25663 0.28441 Eigenvalues --- 0.29052 0.29732 0.30240 0.31285 0.31678 Eigenvalues --- 0.31812 0.32540 0.33693 0.35071 0.35089 Eigenvalues --- 0.35788 0.35867 0.37208 0.38572 0.38900 Eigenvalues --- 0.41329 0.41404 0.43668 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 0.57315 0.55086 -0.17880 0.16807 0.15635 D76 R17 D5 D11 D65 1 -0.14501 -0.12327 0.11975 -0.11563 -0.11468 RFO step: Lambda0=4.850017426D-06 Lambda=-5.81323369D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03317484 RMS(Int)= 0.00078771 Iteration 2 RMS(Cart)= 0.00096597 RMS(Int)= 0.00021793 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00021793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66456 0.00000 0.00000 0.00134 0.00129 2.66585 R2 2.61481 0.00011 0.00000 -0.00010 -0.00012 2.61469 R3 2.05244 -0.00001 0.00000 0.00027 0.00027 2.05271 R4 2.61401 0.00019 0.00000 -0.00085 -0.00088 2.61313 R5 2.05299 -0.00001 0.00000 -0.00004 -0.00004 2.05294 R6 2.86197 0.00021 0.00000 -0.00053 -0.00049 2.86149 R7 2.05680 0.00000 0.00000 -0.00021 -0.00021 2.05659 R8 4.36558 0.00001 0.00000 0.00522 0.00518 4.37075 R9 2.94224 -0.00073 0.00000 -0.00113 -0.00103 2.94121 R10 2.07416 0.00005 0.00000 0.00039 0.00039 2.07455 R11 2.07555 -0.00008 0.00000 -0.00098 -0.00098 2.07457 R12 2.86183 0.00050 0.00000 0.00058 0.00061 2.86243 R13 2.07503 -0.00001 0.00000 -0.00037 -0.00037 2.07466 R14 2.07249 0.00000 0.00000 0.00076 0.00076 2.07325 R15 2.05634 -0.00001 0.00000 0.00001 0.00001 2.05636 R16 4.29713 -0.00008 0.00000 0.01545 0.01547 4.31260 R17 2.61643 0.00058 0.00000 -0.00078 -0.00090 2.61552 R18 2.04336 -0.00005 0.00000 -0.00025 -0.00025 2.04311 R19 2.63386 0.00234 0.00000 0.00219 0.00214 2.63600 R20 2.04267 0.00007 0.00000 -0.00048 -0.00048 2.04219 R21 2.62738 0.00079 0.00000 0.00233 0.00234 2.62972 R22 2.08943 -0.00034 0.00000 -0.00172 -0.00172 2.08771 R23 2.06535 0.00023 0.00000 0.00157 0.00157 2.06692 R24 2.66707 0.00347 0.00000 0.01829 0.01836 2.68543 R25 2.69966 -0.00273 0.00000 -0.01513 -0.01507 2.68459 A1 2.06250 -0.00007 0.00000 0.00401 0.00382 2.06632 A2 2.09146 0.00009 0.00000 -0.00047 -0.00036 2.09111 A3 2.10245 -0.00001 0.00000 -0.00369 -0.00360 2.09885 A4 2.07336 0.00014 0.00000 -0.00177 -0.00196 2.07139 A5 2.09075 -0.00008 0.00000 -0.00045 -0.00034 2.09041 A6 2.09145 -0.00004 0.00000 0.00273 0.00282 2.09427 A7 2.12140 -0.00021 0.00000 -0.00847 -0.00879 2.11261 A8 2.07372 -0.00002 0.00000 0.00255 0.00251 2.07623 A9 1.68875 -0.00007 0.00000 0.00091 0.00114 1.68989 A10 2.02157 0.00020 0.00000 0.00146 0.00175 2.02333 A11 1.61486 0.00023 0.00000 0.01697 0.01672 1.63157 A12 1.75093 -0.00009 0.00000 -0.00674 -0.00671 1.74422 A13 1.96273 0.00011 0.00000 0.00651 0.00544 1.96818 A14 1.89983 -0.00001 0.00000 -0.01031 -0.00996 1.88987 A15 1.91542 0.00013 0.00000 0.00507 0.00537 1.92079 A16 1.90987 -0.00018 0.00000 -0.00443 -0.00410 1.90576 A17 1.93803 -0.00015 0.00000 -0.00069 -0.00043 1.93760 A18 1.83312 0.00010 0.00000 0.00329 0.00314 1.83626 A19 1.96770 0.00018 0.00000 0.00278 0.00170 1.96940 A20 1.90503 -0.00016 0.00000 -0.00078 -0.00047 1.90456 A21 1.93741 -0.00019 0.00000 -0.00122 -0.00091 1.93650 A22 1.87393 0.00001 0.00000 0.00609 0.00637 1.88030 A23 1.93194 0.00006 0.00000 -0.00544 -0.00505 1.92688 A24 1.84222 0.00009 0.00000 -0.00139 -0.00154 1.84068 A25 2.08656 -0.00017 0.00000 0.00955 0.00917 2.09573 A26 2.07857 0.00002 0.00000 -0.00139 -0.00141 2.07715 A27 1.70709 -0.00010 0.00000 -0.00084 -0.00058 1.70650 A28 2.02748 0.00013 0.00000 -0.00186 -0.00157 2.02591 A29 1.67845 0.00005 0.00000 -0.01804 -0.01821 1.66024 A30 1.72560 0.00008 0.00000 0.00477 0.00475 1.73035 A31 1.87753 0.00012 0.00000 -0.00163 -0.00181 1.87573 A32 1.56452 0.00001 0.00000 -0.00630 -0.00628 1.55824 A33 1.76180 0.00029 0.00000 0.01475 0.01505 1.77684 A34 2.21797 -0.00030 0.00000 -0.00425 -0.00431 2.21367 A35 1.89415 0.00007 0.00000 0.00672 0.00653 1.90069 A36 2.03908 0.00002 0.00000 -0.00557 -0.00545 2.03364 A37 1.85889 -0.00018 0.00000 0.00224 0.00216 1.86106 A38 1.53245 -0.00010 0.00000 0.00049 0.00048 1.53293 A39 1.79876 0.00049 0.00000 -0.00360 -0.00350 1.79526 A40 2.21536 0.00031 0.00000 0.00710 0.00699 2.22235 A41 1.90465 -0.00056 0.00000 -0.00340 -0.00348 1.90117 A42 2.04132 0.00020 0.00000 -0.00337 -0.00319 2.03812 A43 1.92952 0.00017 0.00000 -0.00055 -0.00056 1.92896 A44 1.91885 0.00086 0.00000 -0.00002 0.00008 1.91893 A45 1.92279 -0.00143 0.00000 -0.00597 -0.00580 1.91699 A46 1.92058 -0.00031 0.00000 -0.00704 -0.00688 1.91370 A47 1.90343 0.00083 0.00000 0.00959 0.00970 1.91313 A48 1.86765 -0.00013 0.00000 0.00415 0.00361 1.87125 A49 1.84442 -0.00088 0.00000 0.00337 0.00242 1.84684 A50 1.83166 0.00172 0.00000 0.01666 0.01599 1.84765 D1 -0.02660 0.00003 0.00000 0.01566 0.01565 -0.01095 D2 -2.91750 -0.00002 0.00000 0.01299 0.01293 -2.90457 D3 2.86967 0.00007 0.00000 0.01448 0.01453 2.88420 D4 -0.02123 0.00002 0.00000 0.01180 0.01181 -0.00942 D5 -0.60409 0.00006 0.00000 0.00997 0.01018 -0.59392 D6 2.99857 0.00006 0.00000 -0.00462 -0.00452 2.99405 D7 1.17053 0.00002 0.00000 -0.00933 -0.00935 1.16118 D8 2.78443 0.00001 0.00000 0.01069 0.01082 2.79525 D9 0.10390 0.00001 0.00000 -0.00391 -0.00387 0.10003 D10 -1.72413 -0.00003 0.00000 -0.00862 -0.00871 -1.73284 D11 0.56153 0.00005 0.00000 0.01021 0.00999 0.57152 D12 -2.97972 0.00001 0.00000 -0.00223 -0.00231 -2.98203 D13 -1.13438 -0.00014 0.00000 -0.00889 -0.00881 -1.14319 D14 -2.83085 0.00009 0.00000 0.01242 0.01225 -2.81861 D15 -0.08892 0.00006 0.00000 -0.00002 -0.00005 -0.08898 D16 1.75641 -0.00009 0.00000 -0.00668 -0.00655 1.74986 D17 -0.43172 -0.00012 0.00000 -0.06330 -0.06328 -0.49500 D18 1.68761 -0.00029 0.00000 -0.07180 -0.07182 1.61579 D19 -2.59826 -0.00011 0.00000 -0.07081 -0.07070 -2.66895 D20 3.09833 -0.00004 0.00000 -0.05153 -0.05159 3.04674 D21 -1.06553 -0.00021 0.00000 -0.06003 -0.06013 -1.12565 D22 0.93179 -0.00003 0.00000 -0.05905 -0.05901 0.87278 D23 1.30513 -0.00009 0.00000 -0.05279 -0.05286 1.25227 D24 -2.85873 -0.00026 0.00000 -0.06128 -0.06139 -2.92012 D25 -0.86142 -0.00008 0.00000 -0.06030 -0.06027 -0.92169 D26 1.03398 -0.00011 0.00000 -0.01136 -0.01128 1.02270 D27 -3.01505 0.00016 0.00000 -0.00326 -0.00330 -3.01835 D28 -0.96982 0.00037 0.00000 -0.00688 -0.00674 -0.97656 D29 -1.09848 0.00007 0.00000 -0.00572 -0.00540 -1.10389 D30 1.13567 0.00034 0.00000 0.00238 0.00258 1.13825 D31 -3.10229 0.00055 0.00000 -0.00125 -0.00086 -3.10314 D32 -3.13749 -0.00017 0.00000 -0.01010 -0.01000 3.13570 D33 -0.90333 0.00009 0.00000 -0.00201 -0.00202 -0.90535 D34 1.14189 0.00031 0.00000 -0.00563 -0.00545 1.13644 D35 -0.15767 0.00015 0.00000 0.08326 0.08334 -0.07434 D36 1.92314 0.00017 0.00000 0.09214 0.09210 2.01525 D37 -2.33660 0.00008 0.00000 0.08930 0.08944 -2.24716 D38 -2.27126 0.00022 0.00000 0.09512 0.09522 -2.17604 D39 -0.19045 0.00024 0.00000 0.10399 0.10399 -0.08646 D40 1.83300 0.00015 0.00000 0.10115 0.10132 1.93432 D41 1.99630 0.00029 0.00000 0.09415 0.09408 2.09039 D42 -2.20607 0.00032 0.00000 0.10302 0.10285 -2.10322 D43 -0.18262 0.00023 0.00000 0.10018 0.10018 -0.08244 D44 0.67410 -0.00008 0.00000 -0.06445 -0.06443 0.60967 D45 -2.91549 -0.00010 0.00000 -0.05026 -0.05022 -2.96571 D46 -1.11683 0.00004 0.00000 -0.05481 -0.05475 -1.17158 D47 -1.42467 -0.00001 0.00000 -0.06923 -0.06917 -1.49384 D48 1.26892 -0.00003 0.00000 -0.05505 -0.05496 1.21396 D49 3.06758 0.00012 0.00000 -0.05960 -0.05949 3.00809 D50 2.85601 -0.00015 0.00000 -0.06818 -0.06826 2.78775 D51 -0.73358 -0.00017 0.00000 -0.05399 -0.05405 -0.78763 D52 1.06508 -0.00003 0.00000 -0.05854 -0.05858 1.00650 D53 -0.96063 -0.00013 0.00000 -0.00954 -0.00958 -0.97022 D54 3.06958 0.00016 0.00000 -0.00202 -0.00201 3.06757 D55 1.02247 0.00011 0.00000 0.00367 0.00356 1.02603 D56 1.15179 -0.00032 0.00000 -0.00393 -0.00426 1.14753 D57 -1.10118 -0.00002 0.00000 0.00359 0.00331 -1.09787 D58 3.13489 -0.00007 0.00000 0.00927 0.00888 -3.13941 D59 -3.07609 -0.00015 0.00000 -0.00909 -0.00916 -3.08525 D60 0.95413 0.00014 0.00000 -0.00156 -0.00159 0.95254 D61 -1.09298 0.00009 0.00000 0.00412 0.00398 -1.08900 D62 -0.04560 0.00007 0.00000 0.01454 0.01451 -0.03109 D63 -1.79000 0.00022 0.00000 0.00899 0.00904 -1.78096 D64 1.88519 0.00030 0.00000 0.00997 0.00997 1.89516 D65 1.75842 0.00003 0.00000 0.00249 0.00239 1.76081 D66 0.01403 0.00018 0.00000 -0.00306 -0.00309 0.01094 D67 -2.59398 0.00026 0.00000 -0.00209 -0.00215 -2.59612 D68 -1.93808 -0.00035 0.00000 -0.00459 -0.00486 -1.94294 D69 2.60071 -0.00021 0.00000 -0.01014 -0.01034 2.59037 D70 -0.00729 -0.00012 0.00000 -0.00917 -0.00940 -0.01669 D71 -2.19527 0.00044 0.00000 0.03962 0.03958 -2.15569 D72 -0.22476 0.00073 0.00000 0.04674 0.04677 -0.17799 D73 2.42636 0.00027 0.00000 0.04044 0.04026 2.46662 D74 2.20317 -0.00002 0.00000 -0.02846 -0.02874 2.17443 D75 0.23262 0.00017 0.00000 -0.02794 -0.02816 0.20447 D76 -2.43531 0.00018 0.00000 -0.03070 -0.03088 -2.46619 D77 -1.72025 0.00060 0.00000 -0.06044 -0.06029 -1.78054 D78 2.43366 0.00003 0.00000 -0.05512 -0.05516 2.37850 D79 0.36782 -0.00071 0.00000 -0.06516 -0.06508 0.30274 D80 1.71521 0.00038 0.00000 0.05635 0.05633 1.77153 D81 -2.44730 0.00022 0.00000 0.05806 0.05818 -2.38912 D82 -0.37033 0.00022 0.00000 0.05723 0.05734 -0.31300 Item Value Threshold Converged? Maximum Force 0.003470 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.179589 0.001800 NO RMS Displacement 0.033077 0.001200 NO Predicted change in Energy=-3.413077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772002 -0.700051 1.526509 2 6 0 -0.800999 0.710358 1.529002 3 6 0 -1.128388 1.369517 0.358324 4 6 0 -2.106761 0.768516 -0.628836 5 6 0 -2.123463 -0.787307 -0.589023 6 6 0 -1.086135 -1.362478 0.353075 7 1 0 -1.007289 2.449995 0.310408 8 1 0 -0.352146 1.257681 2.353120 9 1 0 -0.293468 -1.231800 2.343935 10 1 0 -3.110085 1.146360 -0.392721 11 1 0 -1.892228 1.134169 -1.641495 12 1 0 -3.110006 -1.127798 -0.248282 13 1 0 -2.000694 -1.206862 -1.595285 14 1 0 -0.933750 -2.438495 0.297417 15 6 0 0.709297 -0.677853 -0.878110 16 6 0 0.723704 0.705998 -0.857822 17 6 0 2.580984 -0.016869 0.173384 18 1 0 0.377128 -1.310762 -1.689293 19 1 0 0.398689 1.376316 -1.640708 20 1 0 3.465864 -0.004429 -0.487938 21 1 0 2.887172 -0.040155 1.223162 22 8 0 1.776242 -1.152089 -0.114894 23 8 0 1.784355 1.134846 -0.065590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410709 0.000000 3 C 2.403076 1.382808 0.000000 4 C 2.929810 2.522828 1.514233 0.000000 5 C 2.511879 2.911690 2.557250 1.556422 0.000000 6 C 1.383632 2.400158 2.732327 2.558703 1.514734 7 H 3.384827 2.133979 1.088300 2.217745 3.540473 8 H 2.166167 1.086371 2.143424 3.494284 3.996967 9 H 1.086249 2.166490 3.377364 4.015802 3.485498 10 H 3.543912 3.035621 2.130960 1.097805 2.179685 11 H 3.828253 3.379710 2.153628 1.097818 2.203007 12 H 2.966330 3.445152 3.245206 2.178836 1.097864 13 H 3.392955 3.856964 3.348915 2.201679 1.097116 14 H 2.135186 3.383741 3.813469 3.538195 2.219823 15 C 2.824346 3.162643 3.016220 3.175579 2.849576 16 C 3.146290 2.832254 2.312902 2.840401 3.226232 17 C 3.679700 3.715422 3.964304 4.820305 4.827697 18 H 3.469129 3.978735 3.693672 3.408470 2.781646 19 H 3.963973 3.453955 2.515580 2.769582 3.485478 20 H 4.743563 4.773372 4.869398 5.627739 5.644794 21 H 3.730554 3.776163 4.342791 5.387319 5.380401 22 O 3.064652 3.579563 3.875475 4.362405 3.945322 23 O 3.526554 3.067078 2.952769 3.948699 4.386308 6 7 8 9 10 6 C 0.000000 7 H 3.813528 0.000000 8 H 3.377004 2.454282 0.000000 9 H 2.146840 4.266191 2.490189 0.000000 10 H 3.308603 2.572082 3.893361 4.591107 0.000000 11 H 3.295655 2.514844 4.282996 4.902804 1.744351 12 H 2.124325 4.187381 4.479240 3.829268 2.278740 13 H 2.157949 4.241595 4.937771 4.293332 2.866105 14 H 1.088178 4.889061 4.269180 2.460551 4.250166 15 C 2.282128 3.760676 3.913285 3.419645 4.260403 16 C 3.003395 2.720777 3.431028 3.878266 3.886924 17 C 3.910334 4.356592 3.870268 3.801292 5.836252 18 H 2.512983 4.478695 4.844569 4.089360 4.458610 19 H 3.698766 2.633707 4.065524 4.812352 3.731199 20 H 4.824137 5.164363 4.923589 4.864003 6.676562 21 H 4.277003 4.711771 3.668019 3.576677 6.323447 22 O 2.908000 4.572082 4.053161 3.214949 5.407055 23 O 3.827744 3.108740 3.229533 3.965372 4.905373 11 12 13 14 15 11 H 0.000000 12 H 2.922417 0.000000 13 H 2.343998 1.746780 0.000000 14 H 4.176360 2.598424 2.497521 0.000000 15 C 3.260998 3.896949 2.852761 2.679800 0.000000 16 C 2.764159 4.293213 3.409579 3.737588 1.384075 17 C 4.962690 5.813719 5.053320 4.270013 2.246275 18 H 3.336157 3.777578 2.381947 2.633856 1.081170 19 H 2.303678 4.529942 3.525892 4.481574 2.213062 20 H 5.597878 6.675437 5.705727 5.089014 2.864332 21 H 5.694554 6.270108 5.761604 4.605267 3.092756 22 O 4.584229 4.888129 4.057069 3.028019 1.394909 23 O 4.000092 5.395156 4.706396 4.504291 2.258720 16 17 18 19 20 16 C 0.000000 17 C 2.243972 0.000000 18 H 2.208796 3.162389 0.000000 19 H 1.080681 3.161377 2.687604 0.000000 20 H 2.856739 1.104769 3.562310 3.555685 0.000000 21 H 3.093191 1.093767 4.049340 4.049776 1.806661 22 O 2.261031 1.421069 2.112210 3.258618 2.076320 23 O 1.391590 1.420625 3.255411 2.111723 2.074559 21 22 23 21 H 0.000000 22 O 2.064208 0.000000 23 O 2.063423 2.287480 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 0.795630 0.678112 1.476463 2 6 0 0.831401 -0.731970 1.454355 3 6 0 1.129686 -1.369718 0.264203 4 6 0 2.077736 -0.747173 -0.739062 5 6 0 2.088115 0.807831 -0.673466 6 6 0 1.074295 1.361724 0.306224 7 1 0 1.012465 -2.449861 0.201386 8 1 0 0.407937 -1.295350 2.281086 9 1 0 0.337174 1.193595 2.315529 10 1 0 3.088948 -1.123672 -0.536887 11 1 0 1.837246 -1.096937 -1.751502 12 1 0 3.082001 1.147718 -0.354136 13 1 0 1.935790 1.243527 -1.668770 14 1 0 0.915318 2.437711 0.272924 15 6 0 -0.750957 0.688439 -0.886776 16 6 0 -0.758211 -0.695614 -0.889462 17 6 0 -2.589923 0.000177 0.204209 18 1 0 -0.444184 1.336566 -1.695942 19 1 0 -0.451607 -1.351025 -1.692146 20 1 0 -3.492544 -0.005812 -0.432780 21 1 0 -2.867304 0.004284 1.262212 22 8 0 -1.798809 1.144251 -0.086769 23 8 0 -1.794675 -1.143200 -0.075869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9562804 0.9993274 0.9274716 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3037460417 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006279 0.000263 -0.000994 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508342875 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 0.000040198 0.000048638 -0.000068695 2 6 -0.000042410 0.000002364 0.000010372 3 6 0.000099766 -0.000138558 0.000016856 4 6 0.000028213 0.000151619 -0.000023985 5 6 -0.000013902 -0.000127640 0.000069713 6 6 -0.000067833 0.000097286 0.000084811 7 1 0.000036687 -0.000005664 -0.000034086 8 1 0.000001591 -0.000002201 0.000000264 9 1 -0.000013018 0.000002061 0.000009419 10 1 0.000028012 -0.000005443 0.000084176 11 1 -0.000094546 0.000094635 -0.000013586 12 1 -0.000013126 -0.000101090 -0.000140657 13 1 0.000138824 0.000017019 0.000003649 14 1 -0.000048358 -0.000009429 0.000039751 15 6 0.000280221 -0.000064247 0.000028503 16 6 -0.000018651 -0.000155390 0.000139122 17 6 -0.000168678 -0.000477162 -0.000184184 18 1 -0.000042755 -0.000020772 0.000022639 19 1 -0.000006545 -0.000017862 -0.000012179 20 1 0.000071099 -0.000132415 0.000045997 21 1 -0.000064574 0.000050388 -0.000014871 22 8 0.000061275 0.000394901 -0.000095985 23 8 -0.000191489 0.000398963 0.000032956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477162 RMS 0.000120848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405293 RMS 0.000060489 Search for a saddle point. Step number 17 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 6 7 8 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03872 0.00059 0.00295 0.00348 0.00486 Eigenvalues --- 0.01335 0.01431 0.01490 0.01597 0.02266 Eigenvalues --- 0.02439 0.02526 0.02764 0.03172 0.03489 Eigenvalues --- 0.03574 0.03982 0.04260 0.04647 0.05114 Eigenvalues --- 0.05140 0.05415 0.06999 0.07112 0.07367 Eigenvalues --- 0.07380 0.07839 0.08405 0.09108 0.09469 Eigenvalues --- 0.09994 0.10050 0.10485 0.11188 0.11677 Eigenvalues --- 0.11714 0.12667 0.14482 0.18536 0.18910 Eigenvalues --- 0.23832 0.25316 0.25699 0.25717 0.28467 Eigenvalues --- 0.29266 0.29738 0.30244 0.31290 0.31681 Eigenvalues --- 0.31873 0.32542 0.33695 0.35072 0.35090 Eigenvalues --- 0.35789 0.35868 0.37316 0.38573 0.38922 Eigenvalues --- 0.41349 0.41462 0.43673 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 0.56801 0.55676 -0.17592 0.16989 0.15646 D76 R17 D5 D11 D44 1 -0.14889 -0.12342 0.11928 -0.11632 -0.11253 RFO step: Lambda0=7.689110074D-09 Lambda=-9.13950262D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02905630 RMS(Int)= 0.00051249 Iteration 2 RMS(Cart)= 0.00062855 RMS(Int)= 0.00014524 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66585 -0.00004 0.00000 -0.00044 -0.00032 2.66553 R2 2.61469 -0.00002 0.00000 -0.00164 -0.00159 2.61310 R3 2.05271 0.00000 0.00000 0.00021 0.00021 2.05293 R4 2.61313 -0.00004 0.00000 0.00072 0.00079 2.61392 R5 2.05294 0.00000 0.00000 -0.00011 -0.00011 2.05283 R6 2.86149 -0.00004 0.00000 0.00043 0.00040 2.86189 R7 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R8 4.37075 -0.00007 0.00000 -0.03993 -0.03993 4.33082 R9 2.94121 0.00014 0.00000 0.00238 0.00231 2.94352 R10 2.07455 -0.00001 0.00000 -0.00008 -0.00008 2.07447 R11 2.07457 0.00002 0.00000 -0.00048 -0.00048 2.07409 R12 2.86243 -0.00006 0.00000 -0.00114 -0.00117 2.86126 R13 2.07466 0.00000 0.00000 -0.00003 -0.00003 2.07463 R14 2.07325 0.00000 0.00000 0.00076 0.00076 2.07401 R15 2.05636 0.00000 0.00000 0.00016 0.00016 2.05652 R16 4.31260 0.00002 0.00000 0.04007 0.04005 4.35264 R17 2.61552 -0.00003 0.00000 -0.00049 -0.00060 2.61492 R18 2.04311 0.00001 0.00000 -0.00074 -0.00074 2.04237 R19 2.63600 -0.00027 0.00000 -0.00623 -0.00624 2.62976 R20 2.04219 0.00000 0.00000 0.00067 0.00067 2.04287 R21 2.62972 -0.00006 0.00000 0.00296 0.00292 2.63264 R22 2.08771 0.00003 0.00000 0.00004 0.00004 2.08775 R23 2.06692 -0.00004 0.00000 0.00010 0.00010 2.06702 R24 2.68543 -0.00041 0.00000 -0.00316 -0.00309 2.68234 R25 2.68459 0.00024 0.00000 0.00333 0.00337 2.68797 A1 2.06632 0.00001 0.00000 0.00300 0.00284 2.06916 A2 2.09111 -0.00001 0.00000 -0.00030 -0.00021 2.09090 A3 2.09885 0.00000 0.00000 -0.00242 -0.00234 2.09650 A4 2.07139 -0.00002 0.00000 -0.00328 -0.00342 2.06797 A5 2.09041 0.00000 0.00000 0.00070 0.00078 2.09120 A6 2.09427 0.00001 0.00000 0.00244 0.00252 2.09678 A7 2.11261 0.00004 0.00000 -0.00709 -0.00749 2.10512 A8 2.07623 0.00000 0.00000 -0.00008 -0.00005 2.07618 A9 1.68989 0.00003 0.00000 0.01301 0.01311 1.70300 A10 2.02333 -0.00004 0.00000 -0.00054 -0.00040 2.02293 A11 1.63157 -0.00003 0.00000 0.01369 0.01362 1.64520 A12 1.74422 -0.00001 0.00000 -0.00794 -0.00789 1.73633 A13 1.96818 -0.00003 0.00000 0.00131 0.00049 1.96867 A14 1.88987 0.00000 0.00000 -0.00459 -0.00436 1.88551 A15 1.92079 -0.00002 0.00000 0.00131 0.00158 1.92237 A16 1.90576 0.00002 0.00000 0.00044 0.00071 1.90648 A17 1.93760 0.00005 0.00000 -0.00028 -0.00007 1.93753 A18 1.83626 -0.00002 0.00000 0.00170 0.00158 1.83784 A19 1.96940 -0.00004 0.00000 0.00018 -0.00064 1.96876 A20 1.90456 0.00003 0.00000 0.00169 0.00195 1.90651 A21 1.93650 0.00004 0.00000 0.00061 0.00082 1.93732 A22 1.88030 0.00001 0.00000 0.00497 0.00521 1.88551 A23 1.92688 -0.00002 0.00000 -0.00444 -0.00418 1.92271 A24 1.84068 -0.00002 0.00000 -0.00299 -0.00310 1.83757 A25 2.09573 0.00004 0.00000 0.01074 0.01039 2.10612 A26 2.07715 -0.00001 0.00000 -0.00050 -0.00048 2.07668 A27 1.70650 0.00002 0.00000 -0.00799 -0.00787 1.69863 A28 2.02591 -0.00003 0.00000 -0.00197 -0.00185 2.02406 A29 1.66024 -0.00004 0.00000 -0.01781 -0.01787 1.64237 A30 1.73035 0.00000 0.00000 0.00694 0.00698 1.73733 A31 1.87573 -0.00003 0.00000 -0.00974 -0.01002 1.86571 A32 1.55824 0.00000 0.00000 -0.01800 -0.01784 1.54040 A33 1.77684 -0.00001 0.00000 0.01101 0.01118 1.78802 A34 2.21367 0.00003 0.00000 0.00672 0.00652 2.22018 A35 1.90069 0.00001 0.00000 0.00119 0.00118 1.90187 A36 2.03364 -0.00001 0.00000 0.00262 0.00263 2.03627 A37 1.86106 0.00003 0.00000 0.01030 0.01005 1.87111 A38 1.53293 0.00001 0.00000 0.01380 0.01395 1.54688 A39 1.79526 -0.00005 0.00000 -0.00672 -0.00655 1.78871 A40 2.22235 -0.00001 0.00000 -0.00695 -0.00710 2.21526 A41 1.90117 0.00004 0.00000 0.00064 0.00059 1.90176 A42 2.03812 -0.00002 0.00000 -0.00388 -0.00389 2.03423 A43 1.92896 -0.00001 0.00000 -0.00128 -0.00128 1.92767 A44 1.91893 -0.00009 0.00000 -0.00132 -0.00129 1.91764 A45 1.91699 0.00015 0.00000 0.00307 0.00309 1.92008 A46 1.91370 -0.00001 0.00000 0.00019 0.00019 1.91389 A47 1.91313 -0.00011 0.00000 -0.00208 -0.00207 1.91106 A48 1.87125 0.00007 0.00000 0.00149 0.00145 1.87270 A49 1.84684 0.00007 0.00000 0.00332 0.00321 1.85005 A50 1.84765 -0.00021 0.00000 0.00034 0.00013 1.84778 D1 -0.01095 0.00001 0.00000 0.00817 0.00819 -0.00276 D2 -2.90457 0.00001 0.00000 0.00840 0.00838 -2.89619 D3 2.88420 0.00001 0.00000 0.00912 0.00917 2.89337 D4 -0.00942 0.00001 0.00000 0.00936 0.00936 -0.00006 D5 -0.59392 0.00000 0.00000 0.01269 0.01286 -0.58106 D6 2.99405 0.00000 0.00000 -0.00745 -0.00740 2.98665 D7 1.16118 -0.00002 0.00000 -0.01062 -0.01069 1.15049 D8 2.79525 0.00000 0.00000 0.01141 0.01156 2.80681 D9 0.10003 0.00000 0.00000 -0.00872 -0.00870 0.09133 D10 -1.73284 -0.00002 0.00000 -0.01189 -0.01199 -1.74483 D11 0.57152 0.00000 0.00000 0.01463 0.01448 0.58600 D12 -2.98203 0.00000 0.00000 -0.00679 -0.00686 -2.98890 D13 -1.14319 0.00001 0.00000 -0.00826 -0.00820 -1.15139 D14 -2.81861 0.00000 0.00000 0.01413 0.01402 -2.80458 D15 -0.08898 0.00000 0.00000 -0.00728 -0.00731 -0.09629 D16 1.74986 0.00001 0.00000 -0.00875 -0.00865 1.74122 D17 -0.49500 -0.00002 0.00000 -0.05984 -0.05985 -0.55485 D18 1.61579 -0.00002 0.00000 -0.06161 -0.06163 1.55416 D19 -2.66895 -0.00005 0.00000 -0.06143 -0.06132 -2.73028 D20 3.04674 -0.00003 0.00000 -0.03920 -0.03928 3.00747 D21 -1.12565 -0.00002 0.00000 -0.04097 -0.04106 -1.16671 D22 0.87278 -0.00005 0.00000 -0.04079 -0.04075 0.83203 D23 1.25227 0.00000 0.00000 -0.03719 -0.03731 1.21496 D24 -2.92012 0.00001 0.00000 -0.03896 -0.03909 -2.95922 D25 -0.92169 -0.00002 0.00000 -0.03877 -0.03879 -0.96047 D26 1.02270 -0.00001 0.00000 -0.02696 -0.02705 0.99565 D27 -3.01835 -0.00001 0.00000 -0.02754 -0.02750 -3.04585 D28 -0.97656 -0.00004 0.00000 -0.02875 -0.02872 -1.00528 D29 -1.10389 -0.00005 0.00000 -0.02409 -0.02407 -1.12796 D30 1.13825 -0.00006 0.00000 -0.02466 -0.02452 1.11373 D31 -3.10314 -0.00008 0.00000 -0.02588 -0.02574 -3.12889 D32 3.13570 0.00000 0.00000 -0.02540 -0.02546 3.11024 D33 -0.90535 -0.00001 0.00000 -0.02597 -0.02591 -0.93126 D34 1.13644 -0.00003 0.00000 -0.02719 -0.02713 1.10931 D35 -0.07434 0.00004 0.00000 0.07596 0.07594 0.00160 D36 2.01525 0.00005 0.00000 0.08348 0.08344 2.09868 D37 -2.24716 0.00007 0.00000 0.08121 0.08129 -2.16587 D38 -2.17604 0.00004 0.00000 0.08061 0.08064 -2.09540 D39 -0.08646 0.00005 0.00000 0.08814 0.08814 0.00168 D40 1.93432 0.00007 0.00000 0.08586 0.08599 2.02031 D41 2.09039 0.00002 0.00000 0.07844 0.07834 2.16872 D42 -2.10322 0.00004 0.00000 0.08597 0.08584 -2.01738 D43 -0.08244 0.00005 0.00000 0.08369 0.08369 0.00125 D44 0.60967 -0.00004 0.00000 -0.05873 -0.05875 0.55092 D45 -2.96571 -0.00003 0.00000 -0.03893 -0.03886 -3.00457 D46 -1.17158 -0.00005 0.00000 -0.04077 -0.04060 -1.21218 D47 -1.49384 -0.00007 0.00000 -0.06432 -0.06434 -1.55818 D48 1.21396 -0.00006 0.00000 -0.04451 -0.04445 1.16952 D49 3.00809 -0.00008 0.00000 -0.04635 -0.04619 2.96190 D50 2.78775 -0.00004 0.00000 -0.06122 -0.06135 2.72640 D51 -0.78763 -0.00003 0.00000 -0.04141 -0.04146 -0.82909 D52 1.00650 -0.00005 0.00000 -0.04325 -0.04320 0.96330 D53 -0.97022 0.00001 0.00000 -0.02597 -0.02587 -0.99609 D54 3.06757 -0.00001 0.00000 -0.02383 -0.02389 3.04368 D55 1.02603 0.00000 0.00000 -0.02343 -0.02344 1.00259 D56 1.14753 0.00005 0.00000 -0.02027 -0.02028 1.12725 D57 -1.09787 0.00003 0.00000 -0.01812 -0.01830 -1.11617 D58 -3.13941 0.00004 0.00000 -0.01772 -0.01785 3.12593 D59 -3.08525 0.00001 0.00000 -0.02508 -0.02500 -3.11025 D60 0.95254 -0.00001 0.00000 -0.02293 -0.02302 0.92952 D61 -1.08900 0.00000 0.00000 -0.02253 -0.02257 -1.11157 D62 -0.03109 0.00001 0.00000 0.03154 0.03153 0.00044 D63 -1.78096 -0.00001 0.00000 0.00767 0.00781 -1.77315 D64 1.89516 -0.00002 0.00000 0.02901 0.02907 1.92424 D65 1.76081 -0.00001 0.00000 0.00251 0.00235 1.76316 D66 0.01094 -0.00003 0.00000 -0.02136 -0.02137 -0.01043 D67 -2.59612 -0.00004 0.00000 -0.00002 -0.00010 -2.59623 D68 -1.94294 0.00004 0.00000 0.02295 0.02291 -1.92004 D69 2.59037 0.00001 0.00000 -0.00091 -0.00081 2.58956 D70 -0.01669 0.00000 0.00000 0.02043 0.02045 0.00376 D71 -2.15569 0.00000 0.00000 -0.00011 0.00009 -2.15560 D72 -0.17799 -0.00004 0.00000 -0.00549 -0.00552 -0.18351 D73 2.46662 0.00001 0.00000 0.01413 0.01407 2.48069 D74 2.17443 -0.00001 0.00000 -0.01872 -0.01891 2.15552 D75 0.20447 -0.00003 0.00000 -0.02743 -0.02739 0.17707 D76 -2.46619 -0.00004 0.00000 -0.00737 -0.00731 -2.47350 D77 -1.78054 -0.00013 0.00000 -0.01517 -0.01516 -1.79570 D78 2.37850 -0.00005 0.00000 -0.01285 -0.01286 2.36564 D79 0.30274 0.00005 0.00000 -0.01133 -0.01131 0.29143 D80 1.77153 0.00001 0.00000 0.02517 0.02515 1.79669 D81 -2.38912 0.00002 0.00000 0.02421 0.02420 -2.36492 D82 -0.31300 -0.00001 0.00000 0.02415 0.02412 -0.28888 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.135084 0.001800 NO RMS Displacement 0.029054 0.001200 NO Predicted change in Energy=-5.159574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785315 -0.704855 1.530541 2 6 0 -0.784725 0.705682 1.528600 3 6 0 -1.103569 1.363922 0.354559 4 6 0 -2.113209 0.776417 -0.609295 5 6 0 -2.114504 -0.781223 -0.606785 6 6 0 -1.107643 -1.367288 0.360326 7 1 0 -0.967087 2.442314 0.301336 8 1 0 -0.321295 1.246764 2.348684 9 1 0 -0.322190 -1.243809 2.352262 10 1 0 -3.108560 1.139328 -0.321788 11 1 0 -1.942970 1.168199 -1.620319 12 1 0 -3.111005 -1.141607 -0.319765 13 1 0 -1.943647 -1.176316 -1.616366 14 1 0 -0.970055 -2.445632 0.309711 15 6 0 0.717143 -0.691301 -0.871940 16 6 0 0.712770 0.692447 -0.871108 17 6 0 2.578935 0.003112 0.172963 18 1 0 0.382703 -1.345426 -1.664624 19 1 0 0.381189 1.341335 -1.669633 20 1 0 3.473486 0.001769 -0.475371 21 1 0 2.870984 0.005654 1.227072 22 8 0 1.783855 -1.140748 -0.099479 23 8 0 1.780729 1.148069 -0.101243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410539 0.000000 3 C 2.400845 1.383225 0.000000 4 C 2.921706 2.518028 1.514446 0.000000 5 C 2.518082 2.922168 2.558870 1.557643 0.000000 6 C 1.382792 2.401321 2.731218 2.558671 1.514115 7 H 3.383587 2.134320 1.088297 2.217669 3.540119 8 H 2.166446 1.086313 2.145277 3.490246 4.007883 9 H 1.086361 2.166304 3.376630 4.007478 3.490320 10 H 3.497084 3.002031 2.127880 1.097765 2.181258 11 H 3.844011 3.386908 2.154773 1.097563 2.203842 12 H 3.003868 3.498644 3.280578 2.181340 1.097849 13 H 3.386301 3.843934 3.323114 2.203659 1.097518 14 H 2.134212 3.383906 3.812157 3.540195 2.218104 15 C 2.833633 3.157492 3.007196 3.199073 2.845456 16 C 3.156680 2.828650 2.291772 2.839323 3.199226 17 C 3.696270 3.693991 3.930091 4.819351 4.821987 18 H 3.461745 3.970720 3.691432 3.441732 2.770089 19 H 3.973504 3.462961 2.510452 2.768659 3.444326 20 H 4.760293 4.758546 4.847027 5.641735 5.644110 21 H 3.737036 3.734323 4.289900 5.367355 5.370037 22 O 3.073695 3.557745 3.849252 4.372933 3.947635 23 O 3.560987 3.071424 2.928057 3.944489 4.376137 6 7 8 9 10 6 C 0.000000 7 H 3.812650 0.000000 8 H 3.377155 2.457239 0.000000 9 H 2.144759 4.267282 2.490575 0.000000 10 H 3.279035 2.583014 3.861581 4.538032 0.000000 11 H 3.324067 2.503693 4.288239 4.922003 1.745169 12 H 2.127655 4.222161 4.539540 3.863634 2.280937 13 H 2.154689 4.210194 4.921886 4.287621 2.897440 14 H 1.088265 4.887955 4.267563 2.456853 4.221840 15 C 2.303320 3.746031 3.899598 3.432340 4.276666 16 C 3.012116 2.694175 3.426896 3.900044 3.886388 17 C 3.937507 4.305864 3.832984 3.836755 5.820942 18 H 2.514366 4.475926 4.829255 4.079532 4.490672 19 H 3.697836 2.629586 4.080355 4.832530 3.746444 20 H 4.853808 5.126229 4.891386 4.894296 6.681389 21 H 4.297172 4.639514 3.604027 3.608819 6.280058 22 O 2.936580 4.535050 4.015641 3.233741 5.402212 23 O 3.857818 3.063924 3.229610 4.020328 4.894268 11 12 13 14 15 11 H 0.000000 12 H 2.896714 0.000000 13 H 2.344518 1.745023 0.000000 14 H 4.210862 2.584645 2.503761 0.000000 15 C 3.330768 3.893892 2.805212 2.705664 0.000000 16 C 2.800109 4.276563 3.332302 3.751504 1.383755 17 C 5.002092 5.824825 5.004648 4.313976 2.245062 18 H 3.424768 3.749159 2.332988 2.634086 1.080777 19 H 2.331121 4.492501 3.427283 4.481605 2.209250 20 H 5.657691 6.684837 5.659955 5.133341 2.869676 21 H 5.712557 6.284354 5.715144 4.648004 3.087171 22 O 4.640412 4.899815 4.024486 3.074765 1.391609 23 O 4.021683 5.405500 4.644281 4.544270 2.260193 16 17 18 19 20 16 C 0.000000 17 C 2.246740 0.000000 18 H 2.211683 3.165236 0.000000 19 H 1.081038 3.164820 2.686766 0.000000 20 H 2.873186 1.104790 3.575220 3.575332 0.000000 21 H 3.087383 1.093821 4.047081 4.046482 1.805917 22 O 2.259036 1.419434 2.110640 3.254780 2.074004 23 O 1.393133 1.422410 3.258245 2.110903 2.078318 21 22 23 21 H 0.000000 22 O 2.062965 0.000000 23 O 2.063538 2.288821 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 0.817528 0.708821 1.465864 2 6 0 0.813867 -0.701710 1.469049 3 6 0 1.096537 -1.364834 0.288509 4 6 0 2.078563 -0.783028 -0.706817 5 6 0 2.083261 0.774605 -0.709987 6 6 0 1.106616 1.366362 0.284263 7 1 0 0.956241 -2.443101 0.243239 8 1 0 0.373670 -1.238831 2.304396 9 1 0 0.379993 1.251731 2.298927 10 1 0 3.081183 -1.147145 -0.447472 11 1 0 1.877743 -1.178020 -1.710957 12 1 0 3.088562 1.133772 -0.453782 13 1 0 1.883546 1.166487 -1.715516 14 1 0 0.969900 2.444826 0.233822 15 6 0 -0.755161 0.690091 -0.891205 16 6 0 -0.753722 -0.693652 -0.885491 17 6 0 -2.586805 0.003576 0.210649 18 1 0 -0.442849 1.340642 -1.695770 19 1 0 -0.447225 -1.346117 -1.691091 20 1 0 -3.500083 0.004620 -0.411028 21 1 0 -2.847641 0.005439 1.272912 22 8 0 -1.797663 1.144675 -0.089259 23 8 0 -1.799481 -1.144136 -0.082826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534584 0.9992763 0.9278153 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2493376146 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008919 -0.000423 0.003125 Ang= 1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508376829 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 0.000003170 -0.000039848 0.000057732 2 6 0.000052840 0.000013808 -0.000020943 3 6 -0.000117324 0.000221831 -0.000044843 4 6 0.000008471 -0.000224091 -0.000029489 5 6 0.000007221 0.000246754 -0.000081891 6 6 0.000054678 -0.000189489 -0.000034504 7 1 0.000035052 -0.000001713 0.000016958 8 1 0.000010756 -0.000002977 -0.000007576 9 1 0.000006308 -0.000002750 -0.000008936 10 1 -0.000021569 -0.000066596 0.000060946 11 1 -0.000037123 -0.000089606 0.000002546 12 1 -0.000015936 0.000087563 0.000038704 13 1 -0.000021591 0.000043448 -0.000017865 14 1 -0.000022766 -0.000003751 0.000019410 15 6 -0.000440013 0.000152938 0.000028019 16 6 0.000131170 0.000250409 -0.000334644 17 6 0.000191580 0.001051057 0.000222211 18 1 0.000108290 0.000050587 -0.000059353 19 1 -0.000047667 0.000021907 0.000040541 20 1 -0.000095446 0.000279189 -0.000039745 21 1 0.000077139 -0.000105653 0.000049104 22 8 -0.000166100 -0.000840622 0.000191313 23 8 0.000298861 -0.000852395 -0.000047692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051057 RMS 0.000227938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802316 RMS 0.000111371 Search for a saddle point. Step number 18 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 10 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00064 0.00158 0.00334 0.00481 Eigenvalues --- 0.01337 0.01433 0.01489 0.01596 0.02264 Eigenvalues --- 0.02438 0.02513 0.02741 0.03165 0.03477 Eigenvalues --- 0.03569 0.03982 0.04257 0.04646 0.05101 Eigenvalues --- 0.05142 0.05417 0.06955 0.07103 0.07360 Eigenvalues --- 0.07370 0.07844 0.08406 0.09100 0.09466 Eigenvalues --- 0.10012 0.10106 0.10485 0.11290 0.11678 Eigenvalues --- 0.11715 0.12678 0.14486 0.18568 0.18913 Eigenvalues --- 0.24143 0.25308 0.25725 0.25760 0.28464 Eigenvalues --- 0.29327 0.29741 0.30244 0.31291 0.31682 Eigenvalues --- 0.31895 0.32542 0.33699 0.35072 0.35090 Eigenvalues --- 0.35789 0.35869 0.37372 0.38573 0.38937 Eigenvalues --- 0.41354 0.41487 0.43676 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D76 1 -0.56964 -0.55567 0.17271 -0.17239 0.15129 D73 R17 D11 D5 D44 1 -0.14959 0.12341 0.11801 -0.11782 0.11273 RFO step: Lambda0=1.079326420D-10 Lambda=-1.44700723D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285610 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66553 0.00006 0.00000 0.00016 0.00016 2.66569 R2 2.61310 0.00002 0.00000 0.00060 0.00060 2.61370 R3 2.05293 0.00000 0.00000 -0.00008 -0.00008 2.05285 R4 2.61392 0.00004 0.00000 -0.00026 -0.00026 2.61366 R5 2.05283 0.00000 0.00000 0.00002 0.00002 2.05285 R6 2.86189 0.00007 0.00000 -0.00016 -0.00016 2.86172 R7 2.05658 0.00000 0.00000 -0.00007 -0.00007 2.05651 R8 4.33082 0.00005 0.00000 0.01098 0.01098 4.34180 R9 2.94352 -0.00023 0.00000 -0.00106 -0.00106 2.94246 R10 2.07447 0.00001 0.00000 0.00011 0.00011 2.07458 R11 2.07409 -0.00004 0.00000 -0.00013 -0.00013 2.07396 R12 2.86126 0.00012 0.00000 0.00047 0.00047 2.86174 R13 2.07463 0.00000 0.00000 -0.00006 -0.00006 2.07458 R14 2.07401 0.00000 0.00000 -0.00005 -0.00005 2.07396 R15 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05652 R16 4.35264 -0.00001 0.00000 -0.01161 -0.01162 4.34103 R17 2.61492 0.00001 0.00000 0.00029 0.00030 2.61521 R18 2.04237 -0.00002 0.00000 0.00029 0.00029 2.04266 R19 2.62976 0.00045 0.00000 0.00237 0.00238 2.63213 R20 2.04287 0.00000 0.00000 -0.00022 -0.00022 2.04264 R21 2.63264 -0.00004 0.00000 -0.00055 -0.00055 2.63209 R22 2.08775 -0.00005 0.00000 -0.00004 -0.00004 2.08771 R23 2.06702 0.00007 0.00000 -0.00002 -0.00002 2.06700 R24 2.68234 0.00080 0.00000 0.00257 0.00256 2.68491 R25 2.68797 -0.00059 0.00000 -0.00276 -0.00277 2.68520 A1 2.06916 -0.00002 0.00000 -0.00038 -0.00038 2.06877 A2 2.09090 0.00002 0.00000 -0.00006 -0.00006 2.09084 A3 2.09650 0.00000 0.00000 0.00006 0.00006 2.09657 A4 2.06797 0.00004 0.00000 0.00085 0.00086 2.06883 A5 2.09120 -0.00002 0.00000 -0.00035 -0.00035 2.09085 A6 2.09678 -0.00002 0.00000 -0.00024 -0.00024 2.09654 A7 2.10512 -0.00007 0.00000 -0.00001 -0.00001 2.10511 A8 2.07618 0.00000 0.00000 0.00035 0.00034 2.07652 A9 1.70300 -0.00007 0.00000 -0.00391 -0.00391 1.69909 A10 2.02293 0.00007 0.00000 0.00110 0.00110 2.02403 A11 1.64520 0.00006 0.00000 -0.00021 -0.00021 1.64499 A12 1.73633 0.00000 0.00000 0.00082 0.00082 1.73715 A13 1.96867 0.00005 0.00000 0.00049 0.00049 1.96916 A14 1.88551 -0.00001 0.00000 -0.00033 -0.00033 1.88518 A15 1.92237 0.00005 0.00000 0.00068 0.00068 1.92305 A16 1.90648 -0.00004 0.00000 -0.00074 -0.00074 1.90574 A17 1.93753 -0.00008 0.00000 -0.00039 -0.00039 1.93714 A18 1.83784 0.00003 0.00000 0.00026 0.00026 1.83810 A19 1.96876 0.00006 0.00000 0.00040 0.00040 1.96916 A20 1.90651 -0.00005 0.00000 -0.00077 -0.00077 1.90574 A21 1.93732 -0.00006 0.00000 -0.00019 -0.00019 1.93713 A22 1.88551 -0.00001 0.00000 -0.00039 -0.00039 1.88512 A23 1.92271 0.00003 0.00000 0.00039 0.00039 1.92310 A24 1.83757 0.00003 0.00000 0.00055 0.00055 1.83812 A25 2.10612 -0.00006 0.00000 -0.00110 -0.00111 2.10501 A26 2.07668 0.00001 0.00000 -0.00020 -0.00020 2.07647 A27 1.69863 -0.00006 0.00000 0.00065 0.00065 1.69928 A28 2.02406 0.00005 0.00000 -0.00006 -0.00006 2.02401 A29 1.64237 0.00005 0.00000 0.00283 0.00283 1.64520 A30 1.73733 0.00003 0.00000 -0.00020 -0.00020 1.73713 A31 1.86571 0.00005 0.00000 0.00292 0.00292 1.86863 A32 1.54040 0.00004 0.00000 0.00488 0.00488 1.54528 A33 1.78802 -0.00003 0.00000 -0.00164 -0.00164 1.78638 A34 2.22018 -0.00008 0.00000 -0.00242 -0.00244 2.21774 A35 1.90187 0.00002 0.00000 -0.00056 -0.00056 1.90131 A36 2.03627 0.00002 0.00000 -0.00056 -0.00056 2.03571 A37 1.87111 -0.00002 0.00000 -0.00261 -0.00261 1.86850 A38 1.54688 0.00000 0.00000 -0.00185 -0.00185 1.54503 A39 1.78871 0.00000 0.00000 -0.00230 -0.00230 1.78641 A40 2.21526 0.00003 0.00000 0.00256 0.00255 2.21781 A41 1.90176 -0.00007 0.00000 -0.00033 -0.00035 1.90142 A42 2.03423 0.00005 0.00000 0.00150 0.00150 2.03572 A43 1.92767 0.00001 0.00000 0.00068 0.00068 1.92835 A44 1.91764 0.00023 0.00000 0.00073 0.00073 1.91837 A45 1.92008 -0.00030 0.00000 -0.00169 -0.00169 1.91840 A46 1.91389 -0.00004 0.00000 -0.00085 -0.00085 1.91304 A47 1.91106 0.00019 0.00000 0.00184 0.00184 1.91291 A48 1.87270 -0.00009 0.00000 -0.00074 -0.00076 1.87194 A49 1.85005 -0.00024 0.00000 -0.00191 -0.00192 1.84813 A50 1.84778 0.00039 0.00000 0.00024 0.00022 1.84800 D1 -0.00276 0.00001 0.00000 0.00287 0.00287 0.00010 D2 -2.89619 0.00000 0.00000 0.00174 0.00174 -2.89445 D3 2.89337 0.00001 0.00000 0.00116 0.00116 2.89453 D4 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 D5 -0.58106 0.00001 0.00000 -0.00225 -0.00225 -0.58331 D6 2.98665 0.00001 0.00000 0.00136 0.00136 2.98801 D7 1.15049 0.00001 0.00000 0.00126 0.00126 1.15175 D8 2.80681 0.00001 0.00000 -0.00052 -0.00052 2.80628 D9 0.09133 0.00001 0.00000 0.00309 0.00309 0.09442 D10 -1.74483 0.00001 0.00000 0.00299 0.00298 -1.74185 D11 0.58600 -0.00002 0.00000 -0.00299 -0.00299 0.58300 D12 -2.98890 0.00001 0.00000 0.00101 0.00101 -2.98788 D13 -1.15139 -0.00004 0.00000 -0.00031 -0.00031 -1.15170 D14 -2.80458 -0.00001 0.00000 -0.00187 -0.00187 -2.80646 D15 -0.09629 0.00002 0.00000 0.00213 0.00213 -0.09416 D16 1.74122 -0.00003 0.00000 0.00081 0.00081 1.74203 D17 -0.55485 0.00000 0.00000 0.00253 0.00253 -0.55232 D18 1.55416 -0.00002 0.00000 0.00169 0.00169 1.55585 D19 -2.73028 0.00004 0.00000 0.00217 0.00217 -2.72811 D20 3.00747 -0.00001 0.00000 -0.00119 -0.00119 3.00627 D21 -1.16671 -0.00003 0.00000 -0.00203 -0.00203 -1.16874 D22 0.83203 0.00003 0.00000 -0.00155 -0.00155 0.83048 D23 1.21496 -0.00005 0.00000 -0.00221 -0.00221 1.21275 D24 -2.95922 -0.00008 0.00000 -0.00305 -0.00305 -2.96226 D25 -0.96047 -0.00002 0.00000 -0.00257 -0.00257 -0.96304 D26 0.99565 -0.00001 0.00000 0.00066 0.00066 0.99631 D27 -3.04585 0.00002 0.00000 0.00214 0.00215 -3.04370 D28 -1.00528 0.00007 0.00000 0.00306 0.00306 -1.00223 D29 -1.12796 0.00006 0.00000 0.00138 0.00138 -1.12658 D30 1.11373 0.00008 0.00000 0.00286 0.00286 1.11659 D31 -3.12889 0.00014 0.00000 0.00377 0.00377 -3.12512 D32 3.11024 -0.00003 0.00000 0.00016 0.00016 3.11040 D33 -0.93126 -0.00001 0.00000 0.00164 0.00164 -0.92962 D34 1.10931 0.00005 0.00000 0.00255 0.00255 1.11186 D35 0.00160 0.00001 0.00000 -0.00188 -0.00188 -0.00028 D36 2.09868 0.00000 0.00000 -0.00265 -0.00265 2.09603 D37 -2.16587 -0.00003 0.00000 -0.00255 -0.00255 -2.16842 D38 -2.09540 0.00002 0.00000 -0.00128 -0.00128 -2.09668 D39 0.00168 0.00001 0.00000 -0.00204 -0.00204 -0.00036 D40 2.02031 -0.00002 0.00000 -0.00194 -0.00194 2.01837 D41 2.16872 0.00005 0.00000 -0.00093 -0.00093 2.16780 D42 -2.01738 0.00004 0.00000 -0.00169 -0.00169 -2.01907 D43 0.00125 0.00001 0.00000 -0.00159 -0.00159 -0.00034 D44 0.55092 -0.00001 0.00000 0.00191 0.00191 0.55282 D45 -3.00457 -0.00001 0.00000 -0.00163 -0.00163 -3.00619 D46 -1.21218 0.00005 0.00000 -0.00040 -0.00040 -1.21258 D47 -1.55818 0.00003 0.00000 0.00289 0.00289 -1.55530 D48 1.16952 0.00002 0.00000 -0.00064 -0.00064 1.16887 D49 2.96190 0.00009 0.00000 0.00058 0.00058 2.96248 D50 2.72640 -0.00002 0.00000 0.00225 0.00225 2.72865 D51 -0.82909 -0.00002 0.00000 -0.00128 -0.00128 -0.83037 D52 0.96330 0.00004 0.00000 -0.00006 -0.00006 0.96324 D53 -0.99609 -0.00004 0.00000 -0.00017 -0.00017 -0.99625 D54 3.04368 0.00002 0.00000 0.00004 0.00003 3.04371 D55 1.00259 -0.00002 0.00000 -0.00039 -0.00039 1.00220 D56 1.12725 -0.00010 0.00000 -0.00064 -0.00063 1.12661 D57 -1.11617 -0.00004 0.00000 -0.00043 -0.00044 -1.11660 D58 3.12593 -0.00008 0.00000 -0.00086 -0.00086 3.12507 D59 -3.11025 -0.00004 0.00000 -0.00009 -0.00008 -3.11034 D60 0.92952 0.00002 0.00000 0.00012 0.00011 0.92963 D61 -1.11157 -0.00001 0.00000 -0.00031 -0.00031 -1.11188 D62 0.00044 0.00001 0.00000 -0.00048 -0.00048 -0.00004 D63 -1.77315 0.00002 0.00000 0.00295 0.00296 -1.77019 D64 1.92424 -0.00003 0.00000 -0.00453 -0.00453 1.91971 D65 1.76316 0.00007 0.00000 0.00736 0.00735 1.77052 D66 -0.01043 0.00008 0.00000 0.01079 0.01079 0.00037 D67 -2.59623 0.00003 0.00000 0.00331 0.00331 -2.59292 D68 -1.92004 0.00001 0.00000 0.00027 0.00027 -1.91977 D69 2.58956 0.00002 0.00000 0.00370 0.00371 2.59327 D70 0.00376 -0.00003 0.00000 -0.00378 -0.00378 -0.00002 D71 -2.15560 0.00006 0.00000 -0.00491 -0.00491 -2.16051 D72 -0.18351 0.00010 0.00000 -0.00261 -0.00261 -0.18612 D73 2.48069 0.00001 0.00000 -0.00952 -0.00952 2.47117 D74 2.15552 0.00002 0.00000 0.00490 0.00490 2.16042 D75 0.17707 0.00007 0.00000 0.00904 0.00904 0.18612 D76 -2.47350 0.00003 0.00000 0.00197 0.00198 -2.47152 D77 -1.79570 0.00019 0.00000 0.01024 0.01024 -1.78547 D78 2.36564 0.00006 0.00000 0.00947 0.00947 2.37511 D79 0.29143 -0.00009 0.00000 0.00818 0.00817 0.29960 D80 1.79669 0.00005 0.00000 -0.01123 -0.01123 1.78546 D81 -2.36492 -0.00001 0.00000 -0.01028 -0.01028 -2.37519 D82 -0.28888 0.00000 0.00000 -0.01071 -0.01071 -0.29959 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.013984 0.001800 NO RMS Displacement 0.002857 0.001200 NO Predicted change in Energy=-7.246778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784529 -0.703771 1.529186 2 6 0 -0.785448 0.706849 1.527418 3 6 0 -1.107124 1.365867 0.354747 4 6 0 -2.115244 0.776556 -0.609458 5 6 0 -2.114327 -0.780525 -0.607396 6 6 0 -1.105237 -1.366090 0.358086 7 1 0 -0.970883 2.444257 0.301610 8 1 0 -0.321812 1.247998 2.347354 9 1 0 -0.320171 -1.242255 2.350464 10 1 0 -3.111365 1.137225 -0.321587 11 1 0 -1.946073 1.168440 -1.620546 12 1 0 -3.109918 -1.141595 -0.318205 13 1 0 -1.945037 -1.174883 -1.617498 14 1 0 -0.967695 -2.444448 0.307700 15 6 0 0.716087 -0.692613 -0.869192 16 6 0 0.715357 0.691298 -0.870983 17 6 0 2.579404 0.001674 0.174062 18 1 0 0.386306 -1.345349 -1.665174 19 1 0 0.384618 1.341678 -1.668483 20 1 0 3.469205 0.001274 -0.480740 21 1 0 2.878384 0.003273 1.226219 22 8 0 1.781400 -1.143072 -0.093131 23 8 0 1.780123 1.145020 -0.096116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410621 0.000000 3 C 2.401412 1.383090 0.000000 4 C 2.921638 2.517828 1.514360 0.000000 5 C 2.517784 2.921580 2.558745 1.557083 0.000000 6 C 1.383111 2.401391 2.731960 2.558748 1.514366 7 H 3.384043 2.134380 1.088259 2.218294 3.540193 8 H 2.166311 1.086322 2.145016 3.490185 4.007313 9 H 1.086319 2.166308 3.377052 4.007371 3.490146 10 H 3.496969 3.002321 2.127601 1.097820 2.180260 11 H 3.843849 3.386709 2.155132 1.097493 2.203009 12 H 3.001996 3.496602 3.278936 2.180255 1.097819 13 H 3.386790 3.843964 3.323742 2.203005 1.097490 14 H 2.134371 3.384021 3.813156 3.540186 2.218289 15 C 2.829167 3.155446 3.009894 3.200368 2.843854 16 C 3.155421 2.829308 2.297584 2.843935 3.200445 17 C 3.694599 3.694736 3.934992 4.822247 4.822201 18 H 3.462140 3.972049 3.696093 3.445979 2.773280 19 H 3.971883 3.462058 2.513829 2.773122 3.445922 20 H 4.757220 4.757374 4.847982 5.639476 5.639421 21 H 3.742811 3.742915 4.301209 5.376244 5.376211 22 O 3.067391 3.554870 3.852134 4.374403 3.946212 23 O 3.554866 3.067574 2.930570 3.946285 4.374456 6 7 8 9 10 6 C 0.000000 7 H 3.813133 0.000000 8 H 3.377040 2.457111 0.000000 9 H 2.145048 4.267504 2.490255 0.000000 10 H 3.279190 2.584254 3.862269 4.537900 0.000000 11 H 3.323527 2.504673 4.288215 4.921781 1.745330 12 H 2.127561 4.221134 4.537499 3.861944 2.278823 13 H 2.155170 4.210715 4.921917 4.288292 2.895782 14 H 1.088262 4.888710 4.267495 2.457121 4.221339 15 C 2.297172 3.749213 3.897354 3.426677 4.277565 16 C 3.009653 2.700231 3.426854 3.897263 3.891592 17 C 3.934618 4.311267 3.833220 3.832965 5.824088 18 H 2.513704 4.480102 4.829830 4.078613 4.494675 19 H 3.695762 2.633312 4.078574 4.829635 3.752044 20 H 4.847558 5.127828 4.891241 4.890956 6.679791 21 H 4.300935 4.650824 3.612138 3.611928 6.289566 22 O 2.930188 4.538701 4.012067 3.224530 5.402878 23 O 3.851918 3.068262 3.224791 4.011990 4.896688 11 12 13 14 15 11 H 0.000000 12 H 2.896013 0.000000 13 H 2.343326 1.745343 0.000000 14 H 4.210501 2.584241 2.504672 0.000000 15 C 3.333939 3.891463 2.806088 2.699837 0.000000 16 C 2.805837 4.277592 3.334309 3.748981 1.383912 17 C 5.006187 5.823898 5.006450 4.310834 2.245521 18 H 3.429449 3.752256 2.338053 2.633167 1.080929 19 H 2.337612 4.494628 3.429719 4.479822 2.210674 20 H 5.655676 6.679628 5.655933 5.127307 2.865664 21 H 5.721632 6.289335 5.721903 4.650521 3.090393 22 O 4.644367 4.896494 4.026293 3.067861 1.392866 23 O 4.026037 5.402817 4.644714 4.538486 2.259804 16 17 18 19 20 16 C 0.000000 17 C 2.245523 0.000000 18 H 2.210643 3.163375 0.000000 19 H 1.080921 3.163490 2.687030 0.000000 20 H 2.865676 1.104767 3.566587 3.566804 0.000000 21 H 3.090359 1.093812 4.048381 4.048394 1.806317 22 O 2.259737 1.420791 2.111521 3.256795 2.075681 23 O 1.392842 1.420946 3.256779 2.111503 2.075835 21 22 23 21 H 0.000000 22 O 2.063532 0.000000 23 O 2.063573 2.288095 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 0.813095 0.705270 1.466500 2 6 0 0.813241 -0.705351 1.466471 3 6 0 1.101558 -1.365994 0.286063 4 6 0 2.082536 -0.778427 -0.706777 5 6 0 2.082475 0.778655 -0.706637 6 6 0 1.101166 1.365966 0.286037 7 1 0 0.963328 -2.444373 0.238117 8 1 0 0.372510 -1.245233 2.299765 9 1 0 0.372234 1.245022 2.299806 10 1 0 3.086156 -1.139285 -0.446509 11 1 0 1.884869 -1.171467 -1.712231 12 1 0 3.085972 1.139538 -0.445938 13 1 0 1.885120 1.171858 -1.712086 14 1 0 0.962818 2.444336 0.238181 15 6 0 -0.754212 0.691970 -0.888826 16 6 0 -0.754243 -0.691942 -0.888906 17 6 0 -2.587888 -0.000007 0.207152 18 1 0 -0.446555 1.343542 -1.694561 19 1 0 -0.446338 -1.343488 -1.694556 20 1 0 -3.495706 0.000071 -0.422433 21 1 0 -2.857237 -0.000142 1.267282 22 8 0 -1.797106 1.143971 -0.083752 23 8 0 -1.797086 -1.144124 -0.083910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548143 0.9995992 0.9278295 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2995626125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001287 0.000380 -0.000645 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.508383870 A.U. after 9 cycles NFock= 9 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 -0.000002913 -0.000003134 -0.000001690 2 6 -0.000008877 0.000003983 0.000004008 3 6 0.000008221 -0.000009718 -0.000010199 4 6 0.000001722 0.000010885 0.000001339 5 6 0.000000454 -0.000008704 0.000003432 6 6 0.000001093 0.000004429 0.000001256 7 1 -0.000000602 -0.000000046 -0.000001129 8 1 -0.000002212 0.000000068 0.000000438 9 1 -0.000001981 -0.000001016 0.000000268 10 1 0.000001101 0.000002518 -0.000001937 11 1 -0.000000290 0.000002279 0.000000065 12 1 0.000000574 -0.000002709 -0.000003578 13 1 0.000002379 -0.000002430 0.000000507 14 1 0.000001456 0.000000703 -0.000004139 15 6 -0.000009071 0.000012437 0.000008311 16 6 -0.000008851 0.000005779 0.000003888 17 6 0.000002296 0.000044302 0.000004201 18 1 -0.000000718 -0.000000585 0.000001600 19 1 0.000002587 0.000000760 -0.000001568 20 1 0.000001756 0.000009918 0.000003698 21 1 -0.000002268 -0.000003232 0.000001728 22 8 -0.000006860 -0.000034954 -0.000004021 23 8 0.000021002 -0.000031533 -0.000006478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044302 RMS 0.000009356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030001 RMS 0.000004359 Search for a saddle point. Step number 19 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 10 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03864 0.00063 0.00206 0.00282 0.00455 Eigenvalues --- 0.01337 0.01430 0.01489 0.01595 0.02260 Eigenvalues --- 0.02437 0.02510 0.02729 0.03164 0.03461 Eigenvalues --- 0.03564 0.03982 0.04257 0.04646 0.05091 Eigenvalues --- 0.05142 0.05414 0.06886 0.07102 0.07355 Eigenvalues --- 0.07370 0.07845 0.08406 0.09097 0.09461 Eigenvalues --- 0.10018 0.10132 0.10485 0.11338 0.11678 Eigenvalues --- 0.11716 0.12679 0.14486 0.18571 0.18897 Eigenvalues --- 0.24214 0.25308 0.25725 0.25756 0.28465 Eigenvalues --- 0.29303 0.29740 0.30244 0.31291 0.31683 Eigenvalues --- 0.31891 0.32546 0.33702 0.35072 0.35090 Eigenvalues --- 0.35789 0.35869 0.37377 0.38573 0.38941 Eigenvalues --- 0.41354 0.41488 0.43678 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D76 1 -0.56565 -0.55987 0.17249 -0.17210 0.15058 D73 R17 D5 D11 D8 1 -0.14999 0.12320 -0.11832 0.11767 -0.11272 RFO step: Lambda0=8.767350144D-10 Lambda=-4.69746698D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028756 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66569 0.00000 0.00000 0.00003 0.00003 2.66572 R2 2.61370 0.00000 0.00000 -0.00005 -0.00005 2.61365 R3 2.05285 0.00000 0.00000 0.00001 0.00001 2.05285 R4 2.61366 0.00000 0.00000 0.00002 0.00002 2.61368 R5 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R6 2.86172 -0.00001 0.00000 0.00000 0.00000 2.86172 R7 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R8 4.34180 0.00000 0.00000 -0.00061 -0.00061 4.34119 R9 2.94246 0.00001 0.00000 0.00005 0.00005 2.94251 R10 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R11 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R12 2.86174 0.00000 0.00000 -0.00003 -0.00003 2.86171 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R15 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R16 4.34103 0.00000 0.00000 0.00091 0.00091 4.34194 R17 2.61521 0.00000 0.00000 -0.00005 -0.00005 2.61516 R18 2.04266 0.00000 0.00000 -0.00002 -0.00002 2.04264 R19 2.63213 0.00001 0.00000 -0.00006 -0.00006 2.63207 R20 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 R21 2.63209 0.00000 0.00000 0.00001 0.00001 2.63210 R22 2.08771 0.00000 0.00000 -0.00001 -0.00001 2.08769 R23 2.06700 0.00000 0.00000 0.00002 0.00002 2.06702 R24 2.68491 0.00003 0.00000 0.00023 0.00023 2.68514 R25 2.68520 -0.00003 0.00000 -0.00016 -0.00016 2.68504 A1 2.06877 0.00000 0.00000 0.00004 0.00004 2.06881 A2 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A3 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09655 A4 2.06883 0.00000 0.00000 -0.00005 -0.00005 2.06878 A5 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A6 2.09654 0.00000 0.00000 0.00002 0.00002 2.09656 A7 2.10511 0.00000 0.00000 -0.00008 -0.00008 2.10503 A8 2.07652 0.00000 0.00000 -0.00003 -0.00003 2.07650 A9 1.69909 0.00000 0.00000 0.00028 0.00028 1.69937 A10 2.02403 0.00000 0.00000 -0.00003 -0.00003 2.02400 A11 1.64499 0.00000 0.00000 0.00011 0.00011 1.64509 A12 1.73715 0.00000 0.00000 -0.00008 -0.00008 1.73706 A13 1.96916 0.00000 0.00000 -0.00002 -0.00002 1.96914 A14 1.88518 0.00000 0.00000 -0.00004 -0.00004 1.88515 A15 1.92305 0.00000 0.00000 0.00002 0.00002 1.92307 A16 1.90574 0.00000 0.00000 0.00002 0.00002 1.90576 A17 1.93714 0.00000 0.00000 0.00001 0.00001 1.93714 A18 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A19 1.96916 0.00000 0.00000 0.00000 0.00000 1.96916 A20 1.90574 0.00000 0.00000 0.00002 0.00002 1.90576 A21 1.93713 0.00000 0.00000 0.00002 0.00002 1.93715 A22 1.88512 0.00000 0.00000 0.00004 0.00004 1.88516 A23 1.92310 0.00000 0.00000 -0.00004 -0.00004 1.92306 A24 1.83812 0.00000 0.00000 -0.00004 -0.00004 1.83808 A25 2.10501 0.00000 0.00000 0.00007 0.00007 2.10508 A26 2.07647 0.00000 0.00000 0.00006 0.00006 2.07654 A27 1.69928 0.00000 0.00000 -0.00006 -0.00006 1.69922 A28 2.02401 0.00000 0.00000 0.00001 0.00001 2.02401 A29 1.64520 0.00000 0.00000 -0.00026 -0.00026 1.64495 A30 1.73713 0.00000 0.00000 -0.00002 -0.00002 1.73711 A31 1.86863 0.00000 0.00000 -0.00014 -0.00014 1.86849 A32 1.54528 0.00000 0.00000 -0.00032 -0.00032 1.54496 A33 1.78638 0.00000 0.00000 0.00017 0.00017 1.78655 A34 2.21774 0.00000 0.00000 0.00010 0.00010 2.21784 A35 1.90131 0.00000 0.00000 0.00011 0.00011 1.90142 A36 2.03571 0.00000 0.00000 -0.00004 -0.00004 2.03567 A37 1.86850 0.00000 0.00000 0.00013 0.00013 1.86863 A38 1.54503 0.00000 0.00000 0.00010 0.00010 1.54513 A39 1.78641 0.00001 0.00000 0.00014 0.00014 1.78655 A40 2.21781 0.00000 0.00000 -0.00008 -0.00008 2.21773 A41 1.90142 0.00000 0.00000 -0.00003 -0.00003 1.90139 A42 2.03572 0.00000 0.00000 -0.00008 -0.00008 2.03564 A43 1.92835 0.00000 0.00000 -0.00005 -0.00005 1.92830 A44 1.91837 0.00001 0.00000 0.00002 0.00002 1.91839 A45 1.91840 -0.00001 0.00000 -0.00001 -0.00001 1.91838 A46 1.91304 0.00000 0.00000 -0.00009 -0.00009 1.91294 A47 1.91291 0.00000 0.00000 0.00008 0.00008 1.91299 A48 1.87194 0.00000 0.00000 0.00005 0.00005 1.87199 A49 1.84813 -0.00001 0.00000 0.00004 0.00004 1.84817 A50 1.84800 0.00001 0.00000 0.00021 0.00021 1.84821 D1 0.00010 0.00000 0.00000 -0.00018 -0.00018 -0.00008 D2 -2.89445 0.00000 0.00000 -0.00007 -0.00007 -2.89452 D3 2.89453 0.00000 0.00000 -0.00007 -0.00007 2.89446 D4 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D5 -0.58331 0.00000 0.00000 0.00021 0.00021 -0.58310 D6 2.98801 0.00000 0.00000 -0.00016 -0.00016 2.98785 D7 1.15175 0.00000 0.00000 -0.00011 -0.00011 1.15163 D8 2.80628 0.00000 0.00000 0.00010 0.00010 2.80638 D9 0.09442 0.00000 0.00000 -0.00027 -0.00027 0.09415 D10 -1.74185 0.00000 0.00000 -0.00023 -0.00023 -1.74208 D11 0.58300 0.00000 0.00000 0.00029 0.00029 0.58330 D12 -2.98788 0.00000 0.00000 -0.00006 -0.00006 -2.98794 D13 -1.15170 0.00000 0.00000 0.00001 0.00001 -1.15169 D14 -2.80646 0.00000 0.00000 0.00017 0.00017 -2.80629 D15 -0.09416 0.00000 0.00000 -0.00018 -0.00018 -0.09434 D16 1.74203 0.00000 0.00000 -0.00011 -0.00011 1.74191 D17 -0.55232 0.00000 0.00000 -0.00043 -0.00043 -0.55275 D18 1.55585 0.00000 0.00000 -0.00044 -0.00044 1.55541 D19 -2.72811 0.00000 0.00000 -0.00044 -0.00044 -2.72855 D20 3.00627 0.00000 0.00000 -0.00009 -0.00009 3.00619 D21 -1.16874 0.00000 0.00000 -0.00010 -0.00010 -1.16884 D22 0.83048 0.00000 0.00000 -0.00010 -0.00010 0.83038 D23 1.21275 0.00000 0.00000 -0.00005 -0.00005 1.21271 D24 -2.96226 0.00000 0.00000 -0.00006 -0.00006 -2.96232 D25 -0.96304 0.00000 0.00000 -0.00006 -0.00006 -0.96310 D26 0.99631 0.00000 0.00000 -0.00009 -0.00009 0.99622 D27 -3.04370 0.00000 0.00000 -0.00011 -0.00011 -3.04382 D28 -1.00223 0.00000 0.00000 -0.00017 -0.00017 -1.00239 D29 -1.12658 0.00000 0.00000 -0.00008 -0.00008 -1.12666 D30 1.11659 0.00000 0.00000 -0.00010 -0.00010 1.11649 D31 -3.12512 0.00000 0.00000 -0.00015 -0.00015 -3.12527 D32 3.11040 0.00000 0.00000 -0.00006 -0.00006 3.11033 D33 -0.92962 0.00000 0.00000 -0.00009 -0.00009 -0.92970 D34 1.11186 0.00000 0.00000 -0.00014 -0.00014 1.11172 D35 -0.00028 0.00000 0.00000 0.00043 0.00043 0.00015 D36 2.09603 0.00000 0.00000 0.00049 0.00049 2.09653 D37 -2.16842 0.00000 0.00000 0.00047 0.00047 -2.16795 D38 -2.09668 0.00000 0.00000 0.00047 0.00047 -2.09620 D39 -0.00036 0.00000 0.00000 0.00054 0.00054 0.00017 D40 2.01837 0.00000 0.00000 0.00051 0.00051 2.01888 D41 2.16780 0.00000 0.00000 0.00045 0.00045 2.16825 D42 -2.01907 0.00000 0.00000 0.00052 0.00052 -2.01856 D43 -0.00034 0.00000 0.00000 0.00049 0.00049 0.00015 D44 0.55282 0.00000 0.00000 -0.00035 -0.00035 0.55247 D45 -3.00619 0.00000 0.00000 0.00002 0.00002 -3.00618 D46 -1.21258 0.00000 0.00000 -0.00013 -0.00013 -1.21272 D47 -1.55530 0.00000 0.00000 -0.00040 -0.00040 -1.55570 D48 1.16887 0.00000 0.00000 -0.00003 -0.00003 1.16884 D49 2.96248 0.00000 0.00000 -0.00018 -0.00018 2.96230 D50 2.72865 0.00000 0.00000 -0.00036 -0.00036 2.72829 D51 -0.83037 0.00000 0.00000 0.00001 0.00001 -0.83036 D52 0.96324 0.00000 0.00000 -0.00014 -0.00014 0.96310 D53 -0.99625 0.00000 0.00000 -0.00001 -0.00001 -0.99626 D54 3.04371 0.00000 0.00000 0.00003 0.00003 3.04375 D55 1.00220 0.00000 0.00000 0.00014 0.00014 1.00234 D56 1.12661 0.00000 0.00000 0.00000 0.00000 1.12662 D57 -1.11660 0.00000 0.00000 0.00005 0.00005 -1.11656 D58 3.12507 0.00000 0.00000 0.00015 0.00015 3.12522 D59 -3.11034 0.00000 0.00000 -0.00005 -0.00005 -3.11039 D60 0.92963 0.00000 0.00000 -0.00001 -0.00001 0.92962 D61 -1.11188 0.00000 0.00000 0.00009 0.00009 -1.11179 D62 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D63 -1.77019 0.00000 0.00000 -0.00013 -0.00013 -1.77032 D64 1.91971 0.00000 0.00000 0.00028 0.00028 1.91999 D65 1.77052 0.00000 0.00000 -0.00044 -0.00044 1.77008 D66 0.00037 0.00000 0.00000 -0.00064 -0.00064 -0.00027 D67 -2.59292 0.00000 0.00000 -0.00023 -0.00023 -2.59315 D68 -1.91977 0.00000 0.00000 -0.00011 -0.00011 -1.91988 D69 2.59327 0.00000 0.00000 -0.00031 -0.00031 2.59296 D70 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00008 D71 -2.16051 0.00000 0.00000 0.00062 0.00062 -2.15989 D72 -0.18612 0.00000 0.00000 0.00058 0.00058 -0.18554 D73 2.47117 0.00000 0.00000 0.00091 0.00091 2.47208 D74 2.16042 0.00000 0.00000 -0.00050 -0.00050 2.15992 D75 0.18612 0.00000 0.00000 -0.00070 -0.00070 0.18542 D76 -2.47152 0.00000 0.00000 -0.00034 -0.00034 -2.47186 D77 -1.78547 0.00000 0.00000 -0.00105 -0.00105 -1.78652 D78 2.37511 0.00000 0.00000 -0.00095 -0.00095 2.37417 D79 0.29960 0.00000 0.00000 -0.00103 -0.00103 0.29857 D80 1.78546 0.00001 0.00000 0.00111 0.00111 1.78657 D81 -2.37519 0.00000 0.00000 0.00110 0.00110 -2.37410 D82 -0.29959 0.00000 0.00000 0.00106 0.00106 -0.29853 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001537 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-2.304710D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R8 R(3,16) 2.2976 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5571 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0975 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0975 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0883 -DE/DX = 0.0 ! ! R16 R(6,15) 2.2972 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3839 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0809 -DE/DX = 0.0 ! ! R19 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0809 -DE/DX = 0.0 ! ! R21 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R22 R(17,20) 1.1048 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0938 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4208 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4209 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.532 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.7965 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.1244 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5351 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7966 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1228 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6137 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.976 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3508 -DE/DX = 0.0 ! ! A10 A(4,3,7) 115.9681 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.2507 -DE/DX = 0.0 ! ! A12 A(7,3,16) 99.5312 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8247 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.013 -DE/DX = 0.0 ! ! A15 A(3,4,11) 110.1826 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.191 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.9898 -DE/DX = 0.0 ! ! A18 A(10,4,11) 105.3153 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8245 -DE/DX = 0.0 ! ! A20 A(4,5,12) 109.1906 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9896 -DE/DX = 0.0 ! ! A22 A(6,5,12) 108.0095 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.1852 -DE/DX = 0.0 ! ! A24 A(12,5,13) 105.3167 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6083 -DE/DX = 0.0 ! ! A26 A(1,6,14) 118.9732 -DE/DX = 0.0 ! ! A27 A(1,6,15) 97.3615 -DE/DX = 0.0 ! ! A28 A(5,6,14) 115.967 -DE/DX = 0.0 ! ! A29 A(5,6,15) 94.2631 -DE/DX = 0.0 ! ! A30 A(14,6,15) 99.5302 -DE/DX = 0.0 ! ! A31 A(6,15,16) 107.0646 -DE/DX = 0.0 ! ! A32 A(6,15,18) 88.5381 -DE/DX = 0.0 ! ! A33 A(6,15,22) 102.3521 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.0672 -DE/DX = 0.0 ! ! A35 A(16,15,22) 108.937 -DE/DX = 0.0 ! ! A36 A(18,15,22) 116.6374 -DE/DX = 0.0 ! ! A37 A(3,16,15) 107.0573 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.524 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.3538 -DE/DX = 0.0 ! ! A40 A(15,16,19) 127.0712 -DE/DX = 0.0 ! ! A41 A(15,16,23) 108.9431 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.6383 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.4863 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.9145 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.916 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.609 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.6014 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.2542 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8899 -DE/DX = 0.0 ! ! A50 A(16,23,17) 105.8828 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.8398 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 165.8444 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.421 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 171.2003 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 65.9902 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 160.7882 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 5.4096 -DE/DX = 0.0 ! ! D10 D(9,1,6,15) -99.8005 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.4037 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -171.1931 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.9874 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -160.7981 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -5.3949 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.8107 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.6455 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.1436 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -156.3093 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) 172.2468 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -66.9641 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 47.583 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.4857 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.7252 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -55.1782 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 57.0843 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.3914 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -57.4234 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -64.5484 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 63.9759 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0561 -DE/DX = 0.0 ! ! D32 D(7,3,16,15) 178.2125 -DE/DX = 0.0 ! ! D33 D(7,3,16,19) -53.2632 -DE/DX = 0.0 ! ! D34 D(7,3,16,23) 63.7048 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0162 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 120.0938 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -124.2412 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1309 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) -0.0209 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6441 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 124.2056 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -115.6845 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) -0.0195 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.6744 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) -172.2422 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) -69.476 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -89.1119 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 66.9716 -DE/DX = 0.0 ! ! D49 D(12,5,6,15) 169.7378 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 156.3399 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -47.5766 -DE/DX = 0.0 ! ! D52 D(13,5,6,15) 55.1896 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -57.0812 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) 174.392 -DE/DX = 0.0 ! ! D55 D(1,6,15,22) 57.4218 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 64.5503 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -63.9766 -DE/DX = 0.0 ! ! D58 D(5,6,15,22) 179.0532 -DE/DX = 0.0 ! ! D59 D(14,6,15,16) -178.2092 -DE/DX = 0.0 ! ! D60 D(14,6,15,18) 53.264 -DE/DX = 0.0 ! ! D61 D(14,6,15,22) -63.7062 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) -0.0023 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) -101.4244 -DE/DX = 0.0 ! ! D64 D(6,15,16,23) 109.9913 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 101.4431 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0209 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -148.5634 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -109.9945 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 148.5833 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.001 -DE/DX = 0.0 ! ! D71 D(6,15,22,17) -123.788 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) -10.6637 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 141.5877 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 123.783 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) 10.6638 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -141.6078 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -102.2998 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 136.084 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) 17.1658 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 102.2991 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -136.0886 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) -17.1655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784529 -0.703771 1.529186 2 6 0 -0.785448 0.706849 1.527418 3 6 0 -1.107124 1.365867 0.354747 4 6 0 -2.115244 0.776556 -0.609458 5 6 0 -2.114327 -0.780525 -0.607396 6 6 0 -1.105237 -1.366090 0.358086 7 1 0 -0.970883 2.444257 0.301610 8 1 0 -0.321812 1.247998 2.347354 9 1 0 -0.320171 -1.242255 2.350464 10 1 0 -3.111365 1.137225 -0.321587 11 1 0 -1.946073 1.168440 -1.620546 12 1 0 -3.109918 -1.141595 -0.318205 13 1 0 -1.945037 -1.174883 -1.617498 14 1 0 -0.967695 -2.444448 0.307700 15 6 0 0.716087 -0.692613 -0.869192 16 6 0 0.715357 0.691298 -0.870983 17 6 0 2.579404 0.001674 0.174062 18 1 0 0.386306 -1.345349 -1.665174 19 1 0 0.384618 1.341678 -1.668483 20 1 0 3.469205 0.001274 -0.480740 21 1 0 2.878384 0.003273 1.226219 22 8 0 1.781400 -1.143072 -0.093131 23 8 0 1.780123 1.145020 -0.096116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410621 0.000000 3 C 2.401412 1.383090 0.000000 4 C 2.921638 2.517828 1.514360 0.000000 5 C 2.517784 2.921580 2.558745 1.557083 0.000000 6 C 1.383111 2.401391 2.731960 2.558748 1.514366 7 H 3.384043 2.134380 1.088259 2.218294 3.540193 8 H 2.166311 1.086322 2.145016 3.490185 4.007313 9 H 1.086319 2.166308 3.377052 4.007371 3.490146 10 H 3.496969 3.002321 2.127601 1.097820 2.180260 11 H 3.843849 3.386709 2.155132 1.097493 2.203009 12 H 3.001996 3.496602 3.278936 2.180255 1.097819 13 H 3.386790 3.843964 3.323742 2.203005 1.097490 14 H 2.134371 3.384021 3.813156 3.540186 2.218289 15 C 2.829167 3.155446 3.009894 3.200368 2.843854 16 C 3.155421 2.829308 2.297584 2.843935 3.200445 17 C 3.694599 3.694736 3.934992 4.822247 4.822201 18 H 3.462140 3.972049 3.696093 3.445979 2.773280 19 H 3.971883 3.462058 2.513829 2.773122 3.445922 20 H 4.757220 4.757374 4.847982 5.639476 5.639421 21 H 3.742811 3.742915 4.301209 5.376244 5.376211 22 O 3.067391 3.554870 3.852134 4.374403 3.946212 23 O 3.554866 3.067574 2.930570 3.946285 4.374456 6 7 8 9 10 6 C 0.000000 7 H 3.813133 0.000000 8 H 3.377040 2.457111 0.000000 9 H 2.145048 4.267504 2.490255 0.000000 10 H 3.279190 2.584254 3.862269 4.537900 0.000000 11 H 3.323527 2.504673 4.288215 4.921781 1.745330 12 H 2.127561 4.221134 4.537499 3.861944 2.278823 13 H 2.155170 4.210715 4.921917 4.288292 2.895782 14 H 1.088262 4.888710 4.267495 2.457121 4.221339 15 C 2.297172 3.749213 3.897354 3.426677 4.277565 16 C 3.009653 2.700231 3.426854 3.897263 3.891592 17 C 3.934618 4.311267 3.833220 3.832965 5.824088 18 H 2.513704 4.480102 4.829830 4.078613 4.494675 19 H 3.695762 2.633312 4.078574 4.829635 3.752044 20 H 4.847558 5.127828 4.891241 4.890956 6.679791 21 H 4.300935 4.650824 3.612138 3.611928 6.289566 22 O 2.930188 4.538701 4.012067 3.224530 5.402878 23 O 3.851918 3.068262 3.224791 4.011990 4.896688 11 12 13 14 15 11 H 0.000000 12 H 2.896013 0.000000 13 H 2.343326 1.745343 0.000000 14 H 4.210501 2.584241 2.504672 0.000000 15 C 3.333939 3.891463 2.806088 2.699837 0.000000 16 C 2.805837 4.277592 3.334309 3.748981 1.383912 17 C 5.006187 5.823898 5.006450 4.310834 2.245521 18 H 3.429449 3.752256 2.338053 2.633167 1.080929 19 H 2.337612 4.494628 3.429719 4.479822 2.210674 20 H 5.655676 6.679628 5.655933 5.127307 2.865664 21 H 5.721632 6.289335 5.721903 4.650521 3.090393 22 O 4.644367 4.896494 4.026293 3.067861 1.392866 23 O 4.026037 5.402817 4.644714 4.538486 2.259804 16 17 18 19 20 16 C 0.000000 17 C 2.245523 0.000000 18 H 2.210643 3.163375 0.000000 19 H 1.080921 3.163490 2.687030 0.000000 20 H 2.865676 1.104767 3.566587 3.566804 0.000000 21 H 3.090359 1.093812 4.048381 4.048394 1.806317 22 O 2.259737 1.420791 2.111521 3.256795 2.075681 23 O 1.392842 1.420946 3.256779 2.111503 2.075835 21 22 23 21 H 0.000000 22 O 2.063532 0.000000 23 O 2.063573 2.288095 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 0.813095 0.705270 1.466500 2 6 0 0.813241 -0.705351 1.466471 3 6 0 1.101558 -1.365994 0.286063 4 6 0 2.082536 -0.778427 -0.706777 5 6 0 2.082475 0.778655 -0.706637 6 6 0 1.101166 1.365966 0.286037 7 1 0 0.963328 -2.444373 0.238117 8 1 0 0.372510 -1.245233 2.299765 9 1 0 0.372234 1.245022 2.299806 10 1 0 3.086156 -1.139285 -0.446509 11 1 0 1.884869 -1.171467 -1.712231 12 1 0 3.085972 1.139538 -0.445938 13 1 0 1.885120 1.171858 -1.712086 14 1 0 0.962818 2.444336 0.238181 15 6 0 -0.754212 0.691970 -0.888826 16 6 0 -0.754243 -0.691942 -0.888906 17 6 0 -2.587888 -0.000007 0.207152 18 1 0 -0.446555 1.343542 -1.694561 19 1 0 -0.446338 -1.343488 -1.694556 20 1 0 -3.495706 0.000071 -0.422433 21 1 0 -2.857237 -0.000142 1.267282 22 8 0 -1.797106 1.143971 -0.083752 23 8 0 -1.797086 -1.144124 -0.083910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548143 0.9995992 0.9278295 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16864 -19.16864 -10.28694 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18528 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00661 -0.83109 -0.76121 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60758 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52829 -0.50016 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45281 -0.45079 -0.43965 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38821 -0.37929 -0.36247 -0.35101 -0.34585 Alpha occ. eigenvalues -- -0.32859 -0.32225 -0.31697 -0.27481 -0.19686 Alpha occ. eigenvalues -- -0.19095 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11973 0.13048 0.13363 0.14444 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17139 0.17500 0.17940 0.19728 Alpha virt. eigenvalues -- 0.20329 0.21187 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32649 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46834 0.47946 0.48359 0.50198 0.52860 Alpha virt. eigenvalues -- 0.53152 0.54532 0.56818 0.57170 0.57442 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67850 0.68523 0.71908 0.73180 0.73722 Alpha virt. eigenvalues -- 0.75663 0.79308 0.80002 0.81205 0.82548 Alpha virt. eigenvalues -- 0.83241 0.83401 0.84295 0.84680 0.86692 Alpha virt. eigenvalues -- 0.86854 0.87827 0.88319 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93422 0.93754 0.96260 0.97250 1.00715 Alpha virt. eigenvalues -- 1.03548 1.05400 1.10863 1.10923 1.12781 Alpha virt. eigenvalues -- 1.13936 1.17504 1.18894 1.24360 1.26863 Alpha virt. eigenvalues -- 1.29170 1.29974 1.35116 1.35528 1.39206 Alpha virt. eigenvalues -- 1.41889 1.43945 1.46727 1.52513 1.53447 Alpha virt. eigenvalues -- 1.58717 1.61232 1.63171 1.67228 1.69164 Alpha virt. eigenvalues -- 1.69284 1.72604 1.75017 1.82862 1.84221 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89315 1.89464 Alpha virt. eigenvalues -- 1.92897 1.92924 1.94403 1.94937 1.96441 Alpha virt. eigenvalues -- 1.97912 2.00676 2.00980 2.04421 2.04462 Alpha virt. eigenvalues -- 2.05549 2.08384 2.10160 2.14056 2.17035 Alpha virt. eigenvalues -- 2.17826 2.24473 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29988 2.32021 2.33739 2.36660 2.37548 Alpha virt. eigenvalues -- 2.38347 2.41932 2.42922 2.45239 2.45487 Alpha virt. eigenvalues -- 2.47737 2.48478 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55453 2.55600 2.58406 2.59136 2.59525 Alpha virt. eigenvalues -- 2.61308 2.62675 2.65636 2.70685 2.73181 Alpha virt. eigenvalues -- 2.74072 2.74480 2.76870 2.77474 2.77828 Alpha virt. eigenvalues -- 2.78808 2.85038 2.86852 2.89116 2.92679 Alpha virt. eigenvalues -- 2.96295 2.98243 3.05996 3.08745 3.13861 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27216 3.28328 Alpha virt. eigenvalues -- 3.33206 3.35736 3.40858 3.41621 3.46803 Alpha virt. eigenvalues -- 3.54318 3.64616 3.76094 4.06085 4.19339 Alpha virt. eigenvalues -- 4.25320 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0.00000 0.00000 223 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 206 207 208 209 210 206 4YY 0.00286 207 4ZZ -0.00011 0.00114 208 4XY 0.00000 0.00000 0.00155 209 4XZ 0.00000 0.00000 0.00000 0.00057 210 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 211 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 3S -0.00027 0.00000 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 218 3PY 0.00009 -0.00002 0.00000 0.00000 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 220 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 221 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 222 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 23 O 1S 2.07576 212 2S -0.04151 0.50133 213 2PX 0.00000 0.00000 0.61810 214 2PY 0.00000 0.00000 0.00000 0.66735 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.74370 216 3S -0.04155 0.45693 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.18783 0.00000 0.00000 218 3PY 0.00000 0.00000 0.00000 0.21425 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.24850 220 4XX -0.00054 -0.00062 0.00000 0.00000 0.00000 221 4YY -0.00042 -0.00487 0.00000 0.00000 0.00000 222 4ZZ -0.00042 -0.00447 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 3S 0.76698 217 3PX 0.00000 0.23808 218 3PY 0.00000 0.00000 0.27598 219 3PZ 0.00000 0.00000 0.00000 0.33729 220 4XX -0.00063 0.00000 0.00000 0.00000 0.00074 221 4YY -0.01238 0.00000 0.00000 0.00000 -0.00010 222 4ZZ -0.00768 0.00000 0.00000 0.00000 0.00001 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 4YY 0.00286 222 4ZZ -0.00011 0.00114 223 4XY 0.00000 0.00000 0.00155 224 4XZ 0.00000 0.00000 0.00000 0.00057 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.70957 3 2PX 0.60574 4 2PY 0.74791 5 2PZ 0.71897 6 3S 0.49298 7 3PX 0.40003 8 3PY 0.19156 9 3PZ 0.20155 10 4XX -0.02170 11 4YY -0.00111 12 4ZZ -0.00426 13 4XY 0.00628 14 4XZ 0.00476 15 4YZ 0.01149 16 2 C 1S 1.99202 17 2S 0.70958 18 2PX 0.60572 19 2PY 0.74792 20 2PZ 0.71898 21 3S 0.49297 22 3PX 0.40001 23 3PY 0.19154 24 3PZ 0.20157 25 4XX -0.02170 26 4YY -0.00111 27 4ZZ -0.00426 28 4XY 0.00628 29 4XZ 0.00476 30 4YZ 0.01149 31 3 C 1S 1.99271 32 2S 0.70431 33 2PX 0.60213 34 2PY 0.72175 35 2PZ 0.69714 36 3S 0.59360 37 3PX 0.33584 38 3PY 0.23414 39 3PZ 0.24066 40 4XX -0.01625 41 4YY -0.00176 42 4ZZ -0.00556 43 4XY 0.00353 44 4XZ 0.00787 45 4YZ 0.00711 46 4 C 1S 1.99227 47 2S 0.68618 48 2PX 0.70622 49 2PY 0.68371 50 2PZ 0.70752 51 3S 0.57359 52 3PX 0.29142 53 3PY 0.25752 54 3PZ 0.28568 55 4XX -0.00591 56 4YY -0.00427 57 4ZZ -0.00581 58 4XY 0.00671 59 4XZ 0.00532 60 4YZ 0.00702 61 5 C 1S 1.99227 62 2S 0.68618 63 2PX 0.70621 64 2PY 0.68371 65 2PZ 0.70752 66 3S 0.57359 67 3PX 0.29140 68 3PY 0.25753 69 3PZ 0.28568 70 4XX -0.00591 71 4YY -0.00427 72 4ZZ -0.00581 73 4XY 0.00671 74 4XZ 0.00532 75 4YZ 0.00702 76 6 C 1S 1.99271 77 2S 0.70430 78 2PX 0.60214 79 2PY 0.72174 80 2PZ 0.69712 81 3S 0.59365 82 3PX 0.33577 83 3PY 0.23418 84 3PZ 0.24068 85 4XX -0.01624 86 4YY -0.00176 87 4ZZ -0.00557 88 4XY 0.00353 89 4XZ 0.00787 90 4YZ 0.00711 91 7 H 1S 0.53782 92 2S 0.36761 93 3PX 0.00279 94 3PY 0.00785 95 3PZ 0.00214 96 8 H 1S 0.53810 97 2S 0.36933 98 3PX 0.00385 99 3PY 0.00353 100 3PZ 0.00561 101 9 H 1S 0.53809 102 2S 0.36933 103 3PX 0.00385 104 3PY 0.00353 105 3PZ 0.00561 106 10 H 1S 0.53340 107 2S 0.34685 108 3PX 0.00652 109 3PY 0.00279 110 3PZ 0.00274 111 11 H 1S 0.53739 112 2S 0.36439 113 3PX 0.00258 114 3PY 0.00281 115 3PZ 0.00646 116 12 H 1S 0.53340 117 2S 0.34684 118 3PX 0.00652 119 3PY 0.00279 120 3PZ 0.00275 121 13 H 1S 0.53739 122 2S 0.36439 123 3PX 0.00258 124 3PY 0.00281 125 3PZ 0.00646 126 14 H 1S 0.53782 127 2S 0.36760 128 3PX 0.00279 129 3PY 0.00785 130 3PZ 0.00214 131 15 C 1S 1.99226 132 2S 0.70639 133 2PX 0.60574 134 2PY 0.75262 135 2PZ 0.64093 136 3S 0.47668 137 3PX 0.26590 138 3PY 0.16792 139 3PZ 0.24138 140 4XX -0.00765 141 4YY 0.00028 142 4ZZ -0.00839 143 4XY 0.01199 144 4XZ 0.01159 145 4YZ 0.01242 146 16 C 1S 1.99226 147 2S 0.70639 148 2PX 0.60575 149 2PY 0.75262 150 2PZ 0.64092 151 3S 0.47665 152 3PX 0.26589 153 3PY 0.16790 154 3PZ 0.24140 155 4XX -0.00765 156 4YY 0.00028 157 4ZZ -0.00839 158 4XY 0.01199 159 4XZ 0.01159 160 4YZ 0.01242 161 17 C 1S 1.99198 162 2S 0.71895 163 2PX 0.67297 164 2PY 0.53291 165 2PZ 0.76895 166 3S 0.41938 167 3PX 0.17454 168 3PY 0.09463 169 3PZ 0.26946 170 4XX -0.00121 171 4YY 0.00390 172 4ZZ -0.00473 173 4XY 0.02523 174 4XZ 0.01520 175 4YZ 0.01254 176 18 H 1S 0.53365 177 2S 0.33539 178 3PX 0.00314 179 3PY 0.00425 180 3PZ 0.00604 181 19 H 1S 0.53366 182 2S 0.33539 183 3PX 0.00314 184 3PY 0.00425 185 3PZ 0.00604 186 20 H 1S 0.54474 187 2S 0.35761 188 3PX 0.00574 189 3PY 0.00116 190 3PZ 0.00379 191 21 H 1S 0.54564 192 2S 0.33168 193 3PX 0.00209 194 3PY 0.00107 195 3PZ 0.00775 196 22 O 1S 1.99235 197 2S 0.89706 198 2PX 0.90385 199 2PY 0.96606 200 2PZ 1.04383 201 3S 1.02147 202 3PX 0.49053 203 3PY 0.56385 204 3PZ 0.60441 205 4XX 0.00234 206 4YY -0.00214 207 4ZZ -0.00825 208 4XY 0.00883 209 4XZ 0.00471 210 4YZ 0.00587 211 23 O 1S 1.99235 212 2S 0.89708 213 2PX 0.90382 214 2PY 0.96603 215 2PZ 1.04382 216 3S 1.02152 217 3PX 0.49056 218 3PY 0.56387 219 3PZ 0.60441 220 4XX 0.00234 221 4YY -0.00214 222 4ZZ -0.00826 223 4XY 0.00883 224 4XZ 0.00471 225 4YZ 0.00587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818190 0.515954 -0.045034 -0.028527 -0.029263 0.559828 2 C 0.515954 4.818061 0.559881 -0.029268 -0.028523 -0.045029 3 C -0.045034 0.559881 4.967465 0.370098 -0.037165 -0.024128 4 C -0.028527 -0.029268 0.370098 4.967689 0.332947 -0.037159 5 C -0.029263 -0.028523 -0.037165 0.332947 4.967728 0.370067 6 C 0.559828 -0.045029 -0.024128 -0.037159 0.370067 4.967536 7 H 0.007073 -0.037074 0.372391 -0.051643 0.005274 0.000183 8 H -0.048277 0.376925 -0.047152 0.005447 -0.000059 0.005745 9 H 0.376926 -0.048271 0.005745 -0.000059 0.005447 -0.047150 10 H 0.001867 -0.005950 -0.035076 0.378317 -0.035258 0.002365 11 H 0.000902 0.003700 -0.037318 0.365188 -0.029232 0.001758 12 H -0.005956 0.001869 0.002361 -0.035255 0.378315 -0.035074 13 H 0.003702 0.000902 0.001761 -0.029234 0.365189 -0.037312 14 H -0.037076 0.007073 0.000183 0.005274 -0.051639 0.372388 15 C -0.014411 -0.027199 -0.006194 -0.008325 -0.016325 0.112028 16 C -0.027219 -0.014376 0.111985 -0.016295 -0.008332 -0.006201 17 C 0.002106 0.002104 0.001017 0.000009 0.000009 0.001018 18 H -0.000233 0.001154 0.001523 0.000205 -0.002764 -0.024679 19 H 0.001155 -0.000235 -0.024665 -0.002768 0.000207 0.001523 20 H 0.000171 0.000171 -0.000104 0.000003 0.000004 -0.000104 21 H -0.000029 -0.000029 0.000221 -0.000003 -0.000003 0.000221 22 O 0.001432 0.002491 -0.000026 0.000182 0.000341 -0.020572 23 O 0.002495 0.001429 -0.020556 0.000339 0.000182 -0.000027 7 8 9 10 11 12 1 C 0.007073 -0.048277 0.376926 0.001867 0.000902 -0.005956 2 C -0.037074 0.376925 -0.048271 -0.005950 0.003700 0.001869 3 C 0.372391 -0.047152 0.005745 -0.035076 -0.037318 0.002361 4 C -0.051643 0.005447 -0.000059 0.378317 0.365188 -0.035255 5 C 0.005274 -0.000059 0.005447 -0.035258 -0.029232 0.378315 6 C 0.000183 0.005745 -0.047150 0.002365 0.001758 -0.035074 7 H 0.641144 -0.008520 -0.000153 -0.000863 -0.001710 -0.000116 8 H -0.008520 0.643517 -0.007616 -0.000057 -0.000195 -0.000001 9 H -0.000153 -0.007616 0.643510 -0.000001 0.000016 -0.000057 10 H -0.000863 -0.000057 -0.000001 0.635988 -0.043610 -0.012372 11 H -0.001710 -0.000195 0.000016 -0.043610 0.660574 0.004891 12 H -0.000116 -0.000001 -0.000057 -0.012372 0.004891 0.635976 13 H -0.000169 0.000016 -0.000195 0.004889 -0.012934 -0.043604 14 H -0.000004 -0.000153 -0.008519 -0.000116 -0.000169 -0.000863 15 C 0.001023 0.000269 -0.000077 0.000407 0.000505 0.002053 16 C -0.008891 -0.000075 0.000268 0.002052 -0.005768 0.000406 17 C -0.000070 0.000110 0.000110 0.000000 -0.000011 0.000000 18 H -0.000047 0.000012 -0.000106 0.000013 -0.000488 -0.000261 19 H -0.000275 -0.000106 0.000012 -0.000262 0.007395 0.000013 20 H 0.000000 0.000002 0.000002 0.000000 0.000001 0.000000 21 H 0.000004 0.000092 0.000092 0.000000 -0.000001 0.000000 22 O -0.000014 -0.000014 0.000502 -0.000001 -0.000005 -0.000026 23 O 0.000674 0.000501 -0.000014 -0.000026 0.000147 -0.000001 13 14 15 16 17 18 1 C 0.003702 -0.037076 -0.014411 -0.027219 0.002106 -0.000233 2 C 0.000902 0.007073 -0.027199 -0.014376 0.002104 0.001154 3 C 0.001761 0.000183 -0.006194 0.111985 0.001017 0.001523 4 C -0.029234 0.005274 -0.008325 -0.016295 0.000009 0.000205 5 C 0.365189 -0.051639 -0.016325 -0.008332 0.000009 -0.002764 6 C -0.037312 0.372388 0.112028 -0.006201 0.001018 -0.024679 7 H -0.000169 -0.000004 0.001023 -0.008891 -0.000070 -0.000047 8 H 0.000016 -0.000153 0.000269 -0.000075 0.000110 0.000012 9 H -0.000195 -0.008519 -0.000077 0.000268 0.000110 -0.000106 10 H 0.004889 -0.000116 0.000407 0.002052 0.000000 0.000013 11 H -0.012934 -0.000169 0.000505 -0.005768 -0.000011 -0.000488 12 H -0.043604 -0.000863 0.002053 0.000406 0.000000 -0.000261 13 H 0.660558 -0.001712 -0.005761 0.000505 -0.000011 0.007390 14 H -0.001712 0.641148 -0.008898 0.001024 -0.000071 -0.000277 15 C -0.005761 -0.008898 4.864012 0.509194 -0.060613 0.375790 16 C 0.000505 0.001024 0.509194 4.863948 -0.060596 -0.044836 17 C -0.000011 -0.000071 -0.060613 -0.060596 4.533690 0.005297 18 H 0.007390 -0.000277 0.375790 -0.044836 0.005297 0.596174 19 H -0.000488 -0.000047 -0.044840 0.375790 0.005298 -0.000350 20 H 0.000001 0.000000 0.004741 0.004740 0.354437 0.000720 21 H -0.000001 0.000004 0.004919 0.004917 0.379876 -0.000319 22 O 0.000146 0.000674 0.229476 -0.041718 0.265521 -0.033543 23 O -0.000005 -0.000014 -0.041716 0.229485 0.265457 0.002104 19 20 21 22 23 1 C 0.001155 0.000171 -0.000029 0.001432 0.002495 2 C -0.000235 0.000171 -0.000029 0.002491 0.001429 3 C -0.024665 -0.000104 0.000221 -0.000026 -0.020556 4 C -0.002768 0.000003 -0.000003 0.000182 0.000339 5 C 0.000207 0.000004 -0.000003 0.000341 0.000182 6 C 0.001523 -0.000104 0.000221 -0.020572 -0.000027 7 H -0.000275 0.000000 0.000004 -0.000014 0.000674 8 H -0.000106 0.000002 0.000092 -0.000014 0.000501 9 H 0.000012 0.000002 0.000092 0.000502 -0.000014 10 H -0.000262 0.000000 0.000000 -0.000001 -0.000026 11 H 0.007395 0.000001 -0.000001 -0.000005 0.000147 12 H 0.000013 0.000000 0.000000 -0.000026 -0.000001 13 H -0.000488 0.000001 -0.000001 0.000146 -0.000005 14 H -0.000047 0.000000 0.000004 0.000674 -0.000014 15 C -0.044840 0.004741 0.004919 0.229476 -0.041716 16 C 0.375790 0.004740 0.004917 -0.041718 0.229485 17 C 0.005298 0.354437 0.379876 0.265521 0.265457 18 H -0.000350 0.000720 -0.000319 -0.033543 0.002104 19 H 0.596164 0.000719 -0.000319 0.002105 -0.033542 20 H 0.000719 0.717144 -0.069578 -0.050026 -0.050008 21 H -0.000319 -0.069578 0.635350 -0.033595 -0.033588 22 O 0.002105 -0.050026 -0.033595 8.217375 -0.045916 23 O -0.033542 -0.050008 -0.033588 -0.045916 8.217416 Mulliken charges: 1 1 C -0.055775 2 C -0.055760 3 C -0.117213 4 C -0.187164 5 C -0.187145 6 C -0.117228 7 H 0.081786 8 H 0.079590 9 H 0.079589 10 H 0.107693 11 H 0.086365 12 H 0.107701 13 H 0.086365 14 H 0.081790 15 C 0.129943 16 C 0.129991 17 C 0.305311 18 H 0.117519 19 H 0.117516 20 H 0.086963 21 H 0.111768 22 O -0.494790 23 O -0.494816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023814 2 C 0.023830 3 C -0.035427 4 C 0.006894 5 C 0.006921 6 C -0.035437 15 C 0.247463 16 C 0.247507 17 C 0.504042 22 O -0.494790 23 O -0.494816 Electronic spatial extent (au): = 1484.4521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1343 Y= 0.0002 Z= -1.0829 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4489 YY= -66.3475 ZZ= -62.1801 XY= -0.0008 XZ= -2.8303 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5433 YY= -2.3553 ZZ= 1.8121 XY= -0.0008 XZ= -2.8303 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8756 YYY= 0.0002 ZZZ= -0.9548 XYY= 4.1257 XXY= 0.0009 XXZ= 0.4495 XZZ= -10.9234 YZZ= -0.0008 YYZ= -2.7872 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.7859 YYYY= -453.9145 ZZZZ= -375.2760 XXXY= -0.0003 XXXZ= -18.8773 YYYX= -0.0043 YYYZ= -0.0009 ZZZX= -10.4217 ZZZY= -0.0024 XXYY= -281.2392 XXZZ= -254.8742 YYZZ= -134.6183 XXYZ= -0.0013 YYXZ= -1.2648 ZZXY= -0.0007 N-N= 6.492995626125D+02 E-N=-2.463755982837D+03 KE= 4.958947211002D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168644 29.026237 2 O -19.168636 29.026415 3 O -10.286941 15.888969 4 O -10.237827 15.881349 5 O -10.237222 15.892871 6 O -10.185998 15.882226 7 O -10.185830 15.888482 8 O -10.185291 15.892259 9 O -10.185275 15.885776 10 O -10.169311 15.876962 11 O -10.168819 15.886701 12 O -1.102318 2.293173 13 O -1.006615 2.786092 14 O -0.831091 1.397119 15 O -0.761209 1.736971 16 O -0.736255 1.479456 17 O -0.730186 1.516976 18 O -0.641479 1.873002 19 O -0.607583 1.686627 20 O -0.606642 1.522510 21 O -0.585233 1.409158 22 O -0.528291 1.343771 23 O -0.500157 1.235754 24 O -0.494166 0.985883 25 O -0.470208 1.375230 26 O -0.452808 1.138750 27 O -0.450787 1.552706 28 O -0.439647 1.445119 29 O -0.408826 1.373809 30 O -0.396870 1.221351 31 O -0.388215 1.326650 32 O -0.379294 1.735465 33 O -0.362467 1.611194 34 O -0.351011 2.006648 35 O -0.345854 1.369651 36 O -0.328590 2.072540 37 O -0.322248 1.467199 38 O -0.316973 1.375518 39 O -0.274810 1.485904 40 O -0.196861 1.364920 41 O -0.190949 1.729966 42 V -0.005198 1.487584 43 V 0.014627 1.606517 44 V 0.080990 0.916321 45 V 0.108341 1.696303 46 V 0.112372 1.189425 47 V 0.119729 0.933935 48 V 0.130478 1.026782 49 V 0.133631 1.176594 50 V 0.144440 1.764322 51 V 0.154327 1.482224 52 V 0.169341 1.329827 53 V 0.171389 1.174691 54 V 0.175005 1.491559 55 V 0.179399 1.647976 56 V 0.197284 1.279578 57 V 0.203288 1.209719 58 V 0.211872 2.232164 59 V 0.242207 1.370283 60 V 0.242297 1.417786 61 V 0.247981 1.298540 62 V 0.304655 1.654468 63 V 0.315370 1.455505 64 V 0.326487 1.786015 65 V 0.374441 2.399314 66 V 0.432950 1.965999 67 V 0.468340 1.801695 68 V 0.479456 1.845860 69 V 0.483589 1.696960 70 V 0.501980 1.973372 71 V 0.528601 2.054361 72 V 0.531517 2.123717 73 V 0.545319 2.658185 74 V 0.568177 2.009647 75 V 0.571703 2.111091 76 V 0.574416 1.878513 77 V 0.579850 2.302203 78 V 0.604809 2.032165 79 V 0.617120 1.909324 80 V 0.643112 2.544372 81 V 0.649918 2.596793 82 V 0.678497 2.400291 83 V 0.685228 2.202093 84 V 0.719085 2.403484 85 V 0.731798 2.492629 86 V 0.737216 2.069658 87 V 0.756633 2.595060 88 V 0.793084 2.648156 89 V 0.800019 2.447482 90 V 0.812047 2.574737 91 V 0.825480 2.484849 92 V 0.832407 2.418717 93 V 0.834008 2.608081 94 V 0.842946 2.338711 95 V 0.846805 2.592519 96 V 0.866916 2.402549 97 V 0.868539 2.574910 98 V 0.878268 2.663489 99 V 0.883187 2.364813 100 V 0.885872 2.455638 101 V 0.903839 2.566542 102 V 0.934223 2.494663 103 V 0.937537 2.627664 104 V 0.962598 2.425741 105 V 0.972502 2.800066 106 V 1.007153 2.574531 107 V 1.035479 2.338573 108 V 1.053997 2.686000 109 V 1.108635 2.442553 110 V 1.109232 2.611785 111 V 1.127810 2.503986 112 V 1.139361 2.849727 113 V 1.175041 2.704211 114 V 1.188944 2.358056 115 V 1.243597 2.394358 116 V 1.268628 2.651866 117 V 1.291700 2.452962 118 V 1.299739 2.985634 119 V 1.351158 2.490824 120 V 1.355280 2.457171 121 V 1.392063 2.506889 122 V 1.418893 2.577581 123 V 1.439453 2.598928 124 V 1.467269 2.603735 125 V 1.525133 2.817875 126 V 1.534473 2.746198 127 V 1.587173 2.711212 128 V 1.612319 2.746578 129 V 1.631711 2.760212 130 V 1.672282 2.689965 131 V 1.691637 2.728188 132 V 1.692839 2.837428 133 V 1.726042 3.018245 134 V 1.750175 2.893248 135 V 1.828623 3.038928 136 V 1.842206 3.113403 137 V 1.848382 3.109025 138 V 1.874974 3.087965 139 V 1.878888 3.123709 140 V 1.893154 3.191682 141 V 1.894642 3.092082 142 V 1.928972 3.059811 143 V 1.929237 3.274767 144 V 1.944027 3.356946 145 V 1.949374 3.788443 146 V 1.964407 3.320779 147 V 1.979121 3.229069 148 V 2.006760 3.316041 149 V 2.009798 3.273769 150 V 2.044215 3.267717 151 V 2.044617 3.196875 152 V 2.055492 3.261065 153 V 2.083841 3.244606 154 V 2.101602 3.397215 155 V 2.140556 3.307212 156 V 2.170355 3.341038 157 V 2.178261 3.509354 158 V 2.244726 3.494281 159 V 2.249622 3.395968 160 V 2.263740 3.201178 161 V 2.276987 3.444395 162 V 2.299882 3.589964 163 V 2.320210 3.622402 164 V 2.337391 3.579432 165 V 2.366595 3.509888 166 V 2.375479 3.514882 167 V 2.383468 3.645415 168 V 2.419316 3.546183 169 V 2.429216 3.603203 170 V 2.452395 3.675911 171 V 2.454872 3.503414 172 V 2.477367 3.674596 173 V 2.484780 3.736755 174 V 2.499223 3.522347 175 V 2.530754 3.789662 176 V 2.542985 3.702013 177 V 2.554531 3.743948 178 V 2.555998 3.726715 179 V 2.584061 3.741721 180 V 2.591361 3.877889 181 V 2.595248 3.655144 182 V 2.613081 3.790474 183 V 2.626746 3.924591 184 V 2.656359 3.980298 185 V 2.706850 3.819934 186 V 2.731813 4.060869 187 V 2.740722 3.977255 188 V 2.744803 4.004587 189 V 2.768697 3.984454 190 V 2.774740 3.823799 191 V 2.778283 4.075471 192 V 2.788084 4.224827 193 V 2.850383 4.226820 194 V 2.868522 4.589786 195 V 2.891158 4.105152 196 V 2.926788 4.213342 197 V 2.962947 4.313940 198 V 2.982433 4.343001 199 V 3.059960 4.618604 200 V 3.087447 4.566524 201 V 3.138605 4.927131 202 V 3.232516 4.930050 203 V 3.242781 5.004732 204 V 3.254934 4.780701 205 V 3.272165 5.059042 206 V 3.283276 5.042584 207 V 3.332063 5.049476 208 V 3.357362 5.092925 209 V 3.408578 5.023662 210 V 3.416207 5.059550 211 V 3.468031 5.253432 212 V 3.543184 5.190229 213 V 3.646162 5.823375 214 V 3.760944 5.663612 215 V 4.060851 10.845007 216 V 4.193393 10.096076 217 V 4.253201 10.755175 218 V 4.384798 10.037618 219 V 4.407702 10.112841 220 V 4.486355 10.199862 221 V 4.505354 9.840335 222 V 4.582555 10.331140 223 V 4.693452 10.338323 224 V 4.780106 10.414962 225 V 5.043043 11.564149 Total kinetic energy from orbitals= 4.958947211002D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d,p)|C9H12O2|AD5215|28 -Nov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine gfprint pop=full||Title Card Required ||0,1|C,-0.784529038,-0.703770639,1.5291861988|C,-0.785448363,0.706849 0211,1.5274180718|C,-1.1071235319,1.3658674999,0.3547465642|C,-2.11524 36661,0.7765564797,-0.6094584938|C,-2.1143265992,-0.780524502,-0.60739 56777|C,-1.1052366044,-1.3660898731,0.358085712|H,-0.9708832366,2.4442 5651,0.3016100431|H,-0.3218118156,1.2479977342,2.3473538795|H,-0.32017 14616,-1.2422546136,2.3504638188|H,-3.1113650601,1.1372247182,-0.32158 65052|H,-1.9460731415,1.1684404,-1.6205463429|H,-3.1099183622,-1.14159 4946,-0.3182045144|H,-1.9450371087,-1.174883027,-1.617498355|H,-0.9676 95334,-2.4444483439,0.3076998905|C,0.7160867306,-0.6926131479,-0.86919 1629|C,0.7153571696,0.6912975411,-0.8709827142|C,2.5794043129,0.001673 8391,0.1740624626|H,0.3863057609,-1.3453491035,-1.6651742098|H,0.38461 82484,1.3416780014,-1.6684831851|H,3.4692045434,0.0012737654,-0.480739 7664|H,2.8783841222,0.0032725748,1.226218668|O,1.7813997829,-1.1430720 866,-0.0931313065|O,1.780122652,1.1450201978,-0.0961156094||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.5083839|RMSD=7.678e-009|RMSF=9.356e-0 06|Dipole=-0.0647669,-0.0006484,-0.4243775|Quadrupole=0.5226485,-1.751 1153,1.2284668,0.0033183,2.1273992,0.0053571|PG=C01 [X(C9H12O2)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 55 minutes 1.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:45:34 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.784529038,-0.703770639,1.5291861988 C,0,-0.785448363,0.7068490211,1.5274180718 C,0,-1.1071235319,1.3658674999,0.3547465642 C,0,-2.1152436661,0.7765564797,-0.6094584938 C,0,-2.1143265992,-0.780524502,-0.6073956777 C,0,-1.1052366044,-1.3660898731,0.358085712 H,0,-0.9708832366,2.44425651,0.3016100431 H,0,-0.3218118156,1.2479977342,2.3473538795 H,0,-0.3201714616,-1.2422546136,2.3504638188 H,0,-3.1113650601,1.1372247182,-0.3215865052 H,0,-1.9460731415,1.1684404,-1.6205463429 H,0,-3.1099183622,-1.141594946,-0.3182045144 H,0,-1.9450371087,-1.174883027,-1.617498355 H,0,-0.967695334,-2.4444483439,0.3076998905 C,0,0.7160867306,-0.6926131479,-0.869191629 C,0,0.7153571696,0.6912975411,-0.8709827142 C,0,2.5794043129,0.0016738391,0.1740624626 H,0,0.3863057609,-1.3453491035,-1.6651742098 H,0,0.3846182484,1.3416780014,-1.6684831851 H,0,3.4692045434,0.0012737654,-0.4807397664 H,0,2.8783841222,0.0032725748,1.226218668 O,0,1.7813997829,-1.1430720866,-0.0931313065 O,0,1.780122652,1.1450201978,-0.0961156094 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3831 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3831 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.2976 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5571 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0975 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5144 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0975 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.2972 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3839 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0809 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0809 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.1048 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0938 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4208 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4209 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.532 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.7965 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.1244 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5351 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7966 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1228 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6137 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.976 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.3508 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 115.9681 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.2507 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 99.5312 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8247 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.013 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 110.1826 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.191 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.9898 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 105.3153 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8245 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 109.1906 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9896 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 108.0095 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.1852 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 105.3167 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6083 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 118.9732 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 97.3615 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 115.967 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 94.2631 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 99.5302 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 107.0646 calculate D2E/DX2 analytically ! ! A32 A(6,15,18) 88.5381 calculate D2E/DX2 analytically ! ! A33 A(6,15,22) 102.3521 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 127.0672 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 108.937 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 116.6374 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 107.0573 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.524 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 102.3538 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 127.0712 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 108.9431 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.6383 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.4863 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 109.9145 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 109.916 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.609 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.6014 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 107.2542 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8899 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 105.8828 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0059 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -165.8398 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 165.8444 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -33.421 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 171.2003 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 65.9902 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 160.7882 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) 5.4096 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,15) -99.8005 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.4037 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -171.1931 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.9874 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -160.7981 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -5.3949 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 99.8107 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -31.6455 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 89.1436 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -156.3093 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) 172.2468 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -66.9641 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 47.583 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 69.4857 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -169.7252 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -55.1782 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) 57.0843 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -174.3914 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -57.4234 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) -64.5484 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 63.9759 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -179.0561 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,15) 178.2125 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,19) -53.2632 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,23) 63.7048 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0162 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 120.0938 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -124.2412 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.1309 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) -0.0209 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.6441 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 124.2056 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -115.6845 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) -0.0195 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 31.6744 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,14) -172.2422 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,15) -69.476 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,1) -89.1119 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,14) 66.9716 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,15) 169.7378 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 156.3399 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) -47.5766 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,15) 55.1896 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) -57.0812 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,18) 174.392 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,22) 57.4218 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) 64.5503 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,18) -63.9766 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,22) 179.0532 calculate D2E/DX2 analytically ! ! D59 D(14,6,15,16) -178.2092 calculate D2E/DX2 analytically ! ! D60 D(14,6,15,18) 53.264 calculate D2E/DX2 analytically ! ! D61 D(14,6,15,22) -63.7062 calculate D2E/DX2 analytically ! ! D62 D(6,15,16,3) -0.0023 calculate D2E/DX2 analytically ! ! D63 D(6,15,16,19) -101.4244 calculate D2E/DX2 analytically ! ! D64 D(6,15,16,23) 109.9913 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 101.4431 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0209 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -148.5634 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,3) -109.9945 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 148.5833 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.001 calculate D2E/DX2 analytically ! ! D71 D(6,15,22,17) -123.788 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) -10.6637 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 141.5877 calculate D2E/DX2 analytically ! ! D74 D(3,16,23,17) 123.783 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) 10.6638 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -141.6078 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -102.2998 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 136.084 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) 17.1658 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 102.2991 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -136.0886 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) -17.1655 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 -0.784529 -0.703771 1.529186 2 6 0 -0.785448 0.706849 1.527418 3 6 0 -1.107124 1.365867 0.354747 4 6 0 -2.115244 0.776556 -0.609458 5 6 0 -2.114327 -0.780525 -0.607396 6 6 0 -1.105237 -1.366090 0.358086 7 1 0 -0.970883 2.444257 0.301610 8 1 0 -0.321812 1.247998 2.347354 9 1 0 -0.320171 -1.242255 2.350464 10 1 0 -3.111365 1.137225 -0.321587 11 1 0 -1.946073 1.168440 -1.620546 12 1 0 -3.109918 -1.141595 -0.318205 13 1 0 -1.945037 -1.174883 -1.617498 14 1 0 -0.967695 -2.444448 0.307700 15 6 0 0.716087 -0.692613 -0.869192 16 6 0 0.715357 0.691298 -0.870983 17 6 0 2.579404 0.001674 0.174062 18 1 0 0.386306 -1.345349 -1.665174 19 1 0 0.384618 1.341678 -1.668483 20 1 0 3.469205 0.001274 -0.480740 21 1 0 2.878384 0.003273 1.226219 22 8 0 1.781400 -1.143072 -0.093131 23 8 0 1.780123 1.145020 -0.096116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410621 0.000000 3 C 2.401412 1.383090 0.000000 4 C 2.921638 2.517828 1.514360 0.000000 5 C 2.517784 2.921580 2.558745 1.557083 0.000000 6 C 1.383111 2.401391 2.731960 2.558748 1.514366 7 H 3.384043 2.134380 1.088259 2.218294 3.540193 8 H 2.166311 1.086322 2.145016 3.490185 4.007313 9 H 1.086319 2.166308 3.377052 4.007371 3.490146 10 H 3.496969 3.002321 2.127601 1.097820 2.180260 11 H 3.843849 3.386709 2.155132 1.097493 2.203009 12 H 3.001996 3.496602 3.278936 2.180255 1.097819 13 H 3.386790 3.843964 3.323742 2.203005 1.097490 14 H 2.134371 3.384021 3.813156 3.540186 2.218289 15 C 2.829167 3.155446 3.009894 3.200368 2.843854 16 C 3.155421 2.829308 2.297584 2.843935 3.200445 17 C 3.694599 3.694736 3.934992 4.822247 4.822201 18 H 3.462140 3.972049 3.696093 3.445979 2.773280 19 H 3.971883 3.462058 2.513829 2.773122 3.445922 20 H 4.757220 4.757374 4.847982 5.639476 5.639421 21 H 3.742811 3.742915 4.301209 5.376244 5.376211 22 O 3.067391 3.554870 3.852134 4.374403 3.946212 23 O 3.554866 3.067574 2.930570 3.946285 4.374456 6 7 8 9 10 6 C 0.000000 7 H 3.813133 0.000000 8 H 3.377040 2.457111 0.000000 9 H 2.145048 4.267504 2.490255 0.000000 10 H 3.279190 2.584254 3.862269 4.537900 0.000000 11 H 3.323527 2.504673 4.288215 4.921781 1.745330 12 H 2.127561 4.221134 4.537499 3.861944 2.278823 13 H 2.155170 4.210715 4.921917 4.288292 2.895782 14 H 1.088262 4.888710 4.267495 2.457121 4.221339 15 C 2.297172 3.749213 3.897354 3.426677 4.277565 16 C 3.009653 2.700231 3.426854 3.897263 3.891592 17 C 3.934618 4.311267 3.833220 3.832965 5.824088 18 H 2.513704 4.480102 4.829830 4.078613 4.494675 19 H 3.695762 2.633312 4.078574 4.829635 3.752044 20 H 4.847558 5.127828 4.891241 4.890956 6.679791 21 H 4.300935 4.650824 3.612138 3.611928 6.289566 22 O 2.930188 4.538701 4.012067 3.224530 5.402878 23 O 3.851918 3.068262 3.224791 4.011990 4.896688 11 12 13 14 15 11 H 0.000000 12 H 2.896013 0.000000 13 H 2.343326 1.745343 0.000000 14 H 4.210501 2.584241 2.504672 0.000000 15 C 3.333939 3.891463 2.806088 2.699837 0.000000 16 C 2.805837 4.277592 3.334309 3.748981 1.383912 17 C 5.006187 5.823898 5.006450 4.310834 2.245521 18 H 3.429449 3.752256 2.338053 2.633167 1.080929 19 H 2.337612 4.494628 3.429719 4.479822 2.210674 20 H 5.655676 6.679628 5.655933 5.127307 2.865664 21 H 5.721632 6.289335 5.721903 4.650521 3.090393 22 O 4.644367 4.896494 4.026293 3.067861 1.392866 23 O 4.026037 5.402817 4.644714 4.538486 2.259804 16 17 18 19 20 16 C 0.000000 17 C 2.245523 0.000000 18 H 2.210643 3.163375 0.000000 19 H 1.080921 3.163490 2.687030 0.000000 20 H 2.865676 1.104767 3.566587 3.566804 0.000000 21 H 3.090359 1.093812 4.048381 4.048394 1.806317 22 O 2.259737 1.420791 2.111521 3.256795 2.075681 23 O 1.392842 1.420946 3.256779 2.111503 2.075835 21 22 23 21 H 0.000000 22 O 2.063532 0.000000 23 O 2.063573 2.288095 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 0.813095 0.705270 1.466500 2 6 0 0.813241 -0.705351 1.466471 3 6 0 1.101558 -1.365994 0.286063 4 6 0 2.082536 -0.778427 -0.706777 5 6 0 2.082475 0.778655 -0.706637 6 6 0 1.101166 1.365966 0.286037 7 1 0 0.963328 -2.444373 0.238117 8 1 0 0.372510 -1.245233 2.299765 9 1 0 0.372234 1.245022 2.299806 10 1 0 3.086156 -1.139285 -0.446509 11 1 0 1.884869 -1.171467 -1.712231 12 1 0 3.085972 1.139538 -0.445938 13 1 0 1.885120 1.171858 -1.712086 14 1 0 0.962818 2.444336 0.238181 15 6 0 -0.754212 0.691970 -0.888826 16 6 0 -0.754243 -0.691942 -0.888906 17 6 0 -2.587888 -0.000007 0.207152 18 1 0 -0.446555 1.343542 -1.694561 19 1 0 -0.446338 -1.343488 -1.694556 20 1 0 -3.495706 0.000071 -0.422433 21 1 0 -2.857237 -0.000142 1.267282 22 8 0 -1.797106 1.143971 -0.083752 23 8 0 -1.797086 -1.144124 -0.083910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548143 0.9995992 0.9278295 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.536527172051 1.332766596230 2.771283294126 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 1.536527172051 1.332766596230 2.771283294126 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 1.536527172051 1.332766596230 2.771283294126 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.536527172051 1.332766596230 2.771283294126 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.536803514224 -1.332920884311 2.771227994019 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 1.536803514224 -1.332920884311 2.771227994019 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 1.536803514224 -1.332920884311 2.771227994019 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.536803514224 -1.332920884311 2.771227994019 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.081642052275 -2.581355152633 0.540579852065 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 2.081642052275 -2.581355152633 0.540579852065 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 2.081642052275 -2.581355152633 0.540579852065 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.081642052275 -2.581355152633 0.540579852065 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935422785523 -1.471014161953 -1.335615666750 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 3.935422785523 -1.471014161953 -1.335615666750 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 3.935422785523 -1.471014161953 -1.335615666750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935422785523 -1.471014161953 -1.335615666750 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.935308212405 1.471445538397 -1.335349922353 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.935308212405 1.471445538397 -1.335349922353 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.935308212405 1.471445538397 -1.335349922353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.935308212405 1.471445538397 -1.335349922353 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.080901233238 2.581301123243 0.540531660396 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 C6 Shell 22 SP 3 bf 77 - 80 2.080901233238 2.581301123243 0.540531660396 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 C6 Shell 23 SP 1 bf 81 - 84 2.080901233238 2.581301123243 0.540531660396 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.080901233238 2.581301123243 0.540531660396 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.820425179305 -4.619196297412 0.449976020139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.820425179305 -4.619196297412 0.449976020139 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 1.820425179305 -4.619196297412 0.449976020139 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 0.703941758961 -2.353148597003 4.345926156347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 0.703941758961 -2.353148597003 4.345926156347 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 0.703941758961 -2.353148597003 4.345926156347 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 0.703420413972 2.352751003287 4.346003089493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 0.703420413972 2.352751003287 4.346003089493 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 0.703420413972 2.352751003287 4.346003089493 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 5.831988746857 -2.152936193370 -0.843780457565 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 5.831988746857 -2.152936193370 -0.843780457565 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 5.831988746857 -2.152936193370 -0.843780457565 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 3.561886628150 -2.213752593549 -3.235648136406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 3.561886628150 -2.213752593549 -3.235648136406 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 3.561886628150 -2.213752593549 -3.235648136406 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 5.831642813116 2.153414339138 -0.842700259889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 5.831642813116 2.153414339138 -0.842700259889 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 5.831642813116 2.153414339138 -0.842700259889 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 3.562361215897 2.214491069106 -3.235373058979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 3.562361215897 2.214491069106 -3.235373058979 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 3.562361215897 2.214491069106 -3.235373058979 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 1.819461974513 4.619126102044 0.450096269560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 1.819461974513 4.619126102044 0.450096269560 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 1.819461974513 4.619126102044 0.450096269560 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -1.425254986849 1.307634487372 -1.679636908929 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 50 SP 3 bf 132 - 135 -1.425254986849 1.307634487372 -1.679636908929 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 51 SP 1 bf 136 - 139 -1.425254986849 1.307634487372 -1.679636908929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -1.425254986849 1.307634487372 -1.679636908929 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -1.425312448359 -1.307580255797 -1.679788632722 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 C16 Shell 54 SP 3 bf 147 - 150 -1.425312448359 -1.307580255797 -1.679788632722 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 C16 Shell 55 SP 1 bf 151 - 154 -1.425312448359 -1.307580255797 -1.679788632722 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -1.425312448359 -1.307580255797 -1.679788632722 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -4.890399945100 -0.000012750319 0.391460601940 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 58 SP 3 bf 162 - 165 -4.890399945100 -0.000012750319 0.391460601940 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 59 SP 1 bf 166 - 169 -4.890399945100 -0.000012750319 0.391460601940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -4.890399945100 -0.000012750319 0.391460601940 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 -0.843866216933 2.538925758220 -3.202256230216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 -0.843866216933 2.538925758220 -3.202256230216 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 -0.843866216933 2.538925758220 -3.202256230216 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 -0.843456964128 -2.538824416747 -3.202246646156 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 -0.843456964128 -2.538824416747 -3.202246646156 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 -0.843456964128 -2.538824416747 -3.202246646156 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -6.605926596541 0.000134963838 -0.798283357115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -6.605926596541 0.000134963838 -0.798283357115 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -6.605926596541 0.000134963838 -0.798283357115 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -5.399395669626 -0.000267836297 2.394815680215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -5.399395669626 -0.000267836297 2.394815680215 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -5.399395669626 -0.000267836297 2.394815680215 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.396038162602 2.161792028711 -0.158268632489 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 O22 Shell 74 SP 3 bf 197 - 200 -3.396038162602 2.161792028711 -0.158268632489 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 O22 Shell 75 SP 1 bf 201 - 204 -3.396038162602 2.161792028711 -0.158268632489 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.396038162602 2.161792028711 -0.158268632489 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.396000439897 -2.162080096539 -0.158566705033 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 O23 Shell 78 SP 3 bf 212 - 215 -3.396000439897 -2.162080096539 -0.158566705033 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 O23 Shell 79 SP 1 bf 216 - 219 -3.396000439897 -2.162080096539 -0.158566705033 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.396000439897 -2.162080096539 -0.158566705033 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2995626125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.508383870 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.22D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.76D-13 1.10D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16864 -19.16864 -10.28694 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18528 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00661 -0.83109 -0.76121 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60758 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52829 -0.50016 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45281 -0.45079 -0.43965 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38821 -0.37929 -0.36247 -0.35101 -0.34585 Alpha occ. eigenvalues -- -0.32859 -0.32225 -0.31697 -0.27481 -0.19686 Alpha occ. eigenvalues -- -0.19095 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11973 0.13048 0.13363 0.14444 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17139 0.17500 0.17940 0.19728 Alpha virt. eigenvalues -- 0.20329 0.21187 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32649 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46834 0.47946 0.48359 0.50198 0.52860 Alpha virt. eigenvalues -- 0.53152 0.54532 0.56818 0.57170 0.57442 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67850 0.68523 0.71908 0.73180 0.73722 Alpha virt. eigenvalues -- 0.75663 0.79308 0.80002 0.81205 0.82548 Alpha virt. eigenvalues -- 0.83241 0.83401 0.84295 0.84680 0.86692 Alpha virt. eigenvalues -- 0.86854 0.87827 0.88319 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93422 0.93754 0.96260 0.97250 1.00715 Alpha virt. eigenvalues -- 1.03548 1.05400 1.10863 1.10923 1.12781 Alpha virt. eigenvalues -- 1.13936 1.17504 1.18894 1.24360 1.26863 Alpha virt. eigenvalues -- 1.29170 1.29974 1.35116 1.35528 1.39206 Alpha virt. eigenvalues -- 1.41889 1.43945 1.46727 1.52513 1.53447 Alpha virt. eigenvalues -- 1.58717 1.61232 1.63171 1.67228 1.69164 Alpha virt. eigenvalues -- 1.69284 1.72604 1.75017 1.82862 1.84221 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89315 1.89464 Alpha virt. eigenvalues -- 1.92897 1.92924 1.94403 1.94937 1.96441 Alpha virt. eigenvalues -- 1.97912 2.00676 2.00980 2.04421 2.04462 Alpha virt. eigenvalues -- 2.05549 2.08384 2.10160 2.14056 2.17035 Alpha virt. eigenvalues -- 2.17826 2.24473 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29988 2.32021 2.33739 2.36660 2.37548 Alpha virt. eigenvalues -- 2.38347 2.41932 2.42922 2.45239 2.45487 Alpha virt. eigenvalues -- 2.47737 2.48478 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55453 2.55600 2.58406 2.59136 2.59525 Alpha virt. eigenvalues -- 2.61308 2.62675 2.65636 2.70685 2.73181 Alpha virt. eigenvalues -- 2.74072 2.74480 2.76870 2.77474 2.77828 Alpha virt. eigenvalues -- 2.78808 2.85038 2.86852 2.89116 2.92679 Alpha virt. eigenvalues -- 2.96295 2.98243 3.05996 3.08745 3.13861 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27216 3.28328 Alpha virt. eigenvalues -- 3.33206 3.35736 3.40858 3.41621 3.46803 Alpha virt. eigenvalues -- 3.54318 3.64616 3.76094 4.06085 4.19339 Alpha virt. eigenvalues -- 4.25320 4.38480 4.40770 4.48635 4.50535 Alpha virt. eigenvalues -- 4.58256 4.69345 4.78011 5.04304 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16864 -19.16864 -10.28694 -10.23783 -10.23722 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00006 0.00005 -0.00003 -0.00022 0.00033 3 2PX 0.00003 -0.00006 0.00004 0.00010 -0.00005 4 2PY 0.00000 0.00001 0.00002 0.00005 0.00003 5 2PZ 0.00000 -0.00003 -0.00004 0.00013 -0.00014 6 3S 0.00078 -0.00053 0.00061 0.00020 -0.00044 7 3PX -0.00008 0.00008 -0.00005 -0.00014 0.00042 8 3PY -0.00024 0.00018 0.00014 -0.00020 0.00129 9 3PZ -0.00023 0.00023 -0.00014 -0.00013 -0.00061 10 4XX -0.00004 0.00007 -0.00003 -0.00016 0.00016 11 4YY -0.00002 0.00005 0.00000 -0.00014 0.00015 12 4ZZ -0.00002 0.00004 0.00001 -0.00017 0.00014 13 4XY 0.00002 0.00000 -0.00002 0.00004 -0.00009 14 4XZ -0.00001 0.00002 -0.00002 0.00004 -0.00002 15 4YZ 0.00001 -0.00001 0.00001 -0.00006 0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 17 2S 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0.00000 0.00000 223 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 206 207 208 209 210 206 4YY 0.00286 207 4ZZ -0.00011 0.00114 208 4XY 0.00000 0.00000 0.00155 209 4XZ 0.00000 0.00000 0.00000 0.00057 210 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 211 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 3S -0.00027 0.00000 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 218 3PY 0.00009 -0.00002 0.00000 0.00000 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 220 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 221 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 222 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 23 O 1S 2.07576 212 2S -0.04151 0.50133 213 2PX 0.00000 0.00000 0.61810 214 2PY 0.00000 0.00000 0.00000 0.66735 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.74370 216 3S -0.04155 0.45693 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.18783 0.00000 0.00000 218 3PY 0.00000 0.00000 0.00000 0.21425 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.24850 220 4XX -0.00054 -0.00062 0.00000 0.00000 0.00000 221 4YY -0.00042 -0.00487 0.00000 0.00000 0.00000 222 4ZZ -0.00042 -0.00447 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 3S 0.76698 217 3PX 0.00000 0.23808 218 3PY 0.00000 0.00000 0.27598 219 3PZ 0.00000 0.00000 0.00000 0.33729 220 4XX -0.00063 0.00000 0.00000 0.00000 0.00074 221 4YY -0.01238 0.00000 0.00000 0.00000 -0.00010 222 4ZZ -0.00768 0.00000 0.00000 0.00000 0.00001 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 4YY 0.00286 222 4ZZ -0.00011 0.00114 223 4XY 0.00000 0.00000 0.00155 224 4XZ 0.00000 0.00000 0.00000 0.00057 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.70957 3 2PX 0.60574 4 2PY 0.74791 5 2PZ 0.71897 6 3S 0.49298 7 3PX 0.40003 8 3PY 0.19156 9 3PZ 0.20155 10 4XX -0.02170 11 4YY -0.00111 12 4ZZ -0.00426 13 4XY 0.00628 14 4XZ 0.00476 15 4YZ 0.01149 16 2 C 1S 1.99202 17 2S 0.70958 18 2PX 0.60572 19 2PY 0.74792 20 2PZ 0.71898 21 3S 0.49297 22 3PX 0.40001 23 3PY 0.19154 24 3PZ 0.20157 25 4XX -0.02170 26 4YY -0.00111 27 4ZZ -0.00426 28 4XY 0.00628 29 4XZ 0.00476 30 4YZ 0.01149 31 3 C 1S 1.99271 32 2S 0.70431 33 2PX 0.60213 34 2PY 0.72175 35 2PZ 0.69714 36 3S 0.59360 37 3PX 0.33584 38 3PY 0.23414 39 3PZ 0.24066 40 4XX -0.01625 41 4YY -0.00176 42 4ZZ -0.00556 43 4XY 0.00353 44 4XZ 0.00787 45 4YZ 0.00711 46 4 C 1S 1.99227 47 2S 0.68618 48 2PX 0.70622 49 2PY 0.68371 50 2PZ 0.70752 51 3S 0.57359 52 3PX 0.29142 53 3PY 0.25752 54 3PZ 0.28568 55 4XX -0.00591 56 4YY -0.00427 57 4ZZ -0.00581 58 4XY 0.00671 59 4XZ 0.00532 60 4YZ 0.00702 61 5 C 1S 1.99227 62 2S 0.68618 63 2PX 0.70621 64 2PY 0.68371 65 2PZ 0.70752 66 3S 0.57359 67 3PX 0.29140 68 3PY 0.25753 69 3PZ 0.28568 70 4XX -0.00591 71 4YY -0.00427 72 4ZZ -0.00581 73 4XY 0.00671 74 4XZ 0.00532 75 4YZ 0.00702 76 6 C 1S 1.99271 77 2S 0.70430 78 2PX 0.60214 79 2PY 0.72174 80 2PZ 0.69712 81 3S 0.59365 82 3PX 0.33577 83 3PY 0.23418 84 3PZ 0.24068 85 4XX -0.01624 86 4YY -0.00176 87 4ZZ -0.00557 88 4XY 0.00353 89 4XZ 0.00787 90 4YZ 0.00711 91 7 H 1S 0.53782 92 2S 0.36761 93 3PX 0.00279 94 3PY 0.00785 95 3PZ 0.00214 96 8 H 1S 0.53810 97 2S 0.36933 98 3PX 0.00385 99 3PY 0.00353 100 3PZ 0.00561 101 9 H 1S 0.53809 102 2S 0.36933 103 3PX 0.00385 104 3PY 0.00353 105 3PZ 0.00561 106 10 H 1S 0.53340 107 2S 0.34685 108 3PX 0.00652 109 3PY 0.00279 110 3PZ 0.00274 111 11 H 1S 0.53739 112 2S 0.36439 113 3PX 0.00258 114 3PY 0.00281 115 3PZ 0.00646 116 12 H 1S 0.53340 117 2S 0.34684 118 3PX 0.00652 119 3PY 0.00279 120 3PZ 0.00275 121 13 H 1S 0.53739 122 2S 0.36439 123 3PX 0.00258 124 3PY 0.00281 125 3PZ 0.00646 126 14 H 1S 0.53782 127 2S 0.36760 128 3PX 0.00279 129 3PY 0.00785 130 3PZ 0.00214 131 15 C 1S 1.99226 132 2S 0.70638 133 2PX 0.60574 134 2PY 0.75262 135 2PZ 0.64093 136 3S 0.47668 137 3PX 0.26590 138 3PY 0.16792 139 3PZ 0.24138 140 4XX -0.00765 141 4YY 0.00028 142 4ZZ -0.00839 143 4XY 0.01199 144 4XZ 0.01159 145 4YZ 0.01242 146 16 C 1S 1.99226 147 2S 0.70639 148 2PX 0.60575 149 2PY 0.75262 150 2PZ 0.64092 151 3S 0.47665 152 3PX 0.26589 153 3PY 0.16790 154 3PZ 0.24140 155 4XX -0.00765 156 4YY 0.00028 157 4ZZ -0.00839 158 4XY 0.01199 159 4XZ 0.01159 160 4YZ 0.01242 161 17 C 1S 1.99198 162 2S 0.71895 163 2PX 0.67297 164 2PY 0.53291 165 2PZ 0.76895 166 3S 0.41938 167 3PX 0.17454 168 3PY 0.09463 169 3PZ 0.26946 170 4XX -0.00121 171 4YY 0.00390 172 4ZZ -0.00473 173 4XY 0.02523 174 4XZ 0.01520 175 4YZ 0.01254 176 18 H 1S 0.53365 177 2S 0.33539 178 3PX 0.00314 179 3PY 0.00425 180 3PZ 0.00604 181 19 H 1S 0.53366 182 2S 0.33539 183 3PX 0.00314 184 3PY 0.00425 185 3PZ 0.00604 186 20 H 1S 0.54474 187 2S 0.35761 188 3PX 0.00574 189 3PY 0.00116 190 3PZ 0.00379 191 21 H 1S 0.54564 192 2S 0.33168 193 3PX 0.00209 194 3PY 0.00107 195 3PZ 0.00775 196 22 O 1S 1.99235 197 2S 0.89706 198 2PX 0.90385 199 2PY 0.96606 200 2PZ 1.04383 201 3S 1.02147 202 3PX 0.49053 203 3PY 0.56385 204 3PZ 0.60441 205 4XX 0.00234 206 4YY -0.00214 207 4ZZ -0.00825 208 4XY 0.00883 209 4XZ 0.00471 210 4YZ 0.00587 211 23 O 1S 1.99235 212 2S 0.89708 213 2PX 0.90382 214 2PY 0.96603 215 2PZ 1.04382 216 3S 1.02152 217 3PX 0.49056 218 3PY 0.56387 219 3PZ 0.60441 220 4XX 0.00234 221 4YY -0.00214 222 4ZZ -0.00826 223 4XY 0.00883 224 4XZ 0.00471 225 4YZ 0.00587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818188 0.515954 -0.045034 -0.028527 -0.029263 0.559828 2 C 0.515954 4.818061 0.559881 -0.029268 -0.028523 -0.045028 3 C -0.045034 0.559881 4.967467 0.370098 -0.037165 -0.024129 4 C -0.028527 -0.029268 0.370098 4.967689 0.332947 -0.037159 5 C -0.029263 -0.028523 -0.037165 0.332947 4.967728 0.370067 6 C 0.559828 -0.045028 -0.024129 -0.037159 0.370067 4.967535 7 H 0.007073 -0.037074 0.372391 -0.051643 0.005274 0.000183 8 H -0.048277 0.376925 -0.047152 0.005447 -0.000059 0.005745 9 H 0.376926 -0.048271 0.005745 -0.000059 0.005447 -0.047150 10 H 0.001867 -0.005950 -0.035076 0.378317 -0.035258 0.002365 11 H 0.000902 0.003700 -0.037318 0.365188 -0.029232 0.001758 12 H -0.005956 0.001869 0.002361 -0.035255 0.378315 -0.035074 13 H 0.003702 0.000902 0.001761 -0.029234 0.365189 -0.037312 14 H -0.037076 0.007073 0.000183 0.005274 -0.051639 0.372388 15 C -0.014411 -0.027200 -0.006194 -0.008325 -0.016325 0.112029 16 C -0.027219 -0.014376 0.111985 -0.016295 -0.008332 -0.006201 17 C 0.002106 0.002104 0.001017 0.000009 0.000009 0.001018 18 H -0.000233 0.001154 0.001523 0.000205 -0.002764 -0.024679 19 H 0.001155 -0.000235 -0.024665 -0.002768 0.000207 0.001523 20 H 0.000171 0.000171 -0.000104 0.000003 0.000004 -0.000104 21 H -0.000029 -0.000029 0.000221 -0.000003 -0.000003 0.000221 22 O 0.001432 0.002491 -0.000026 0.000182 0.000341 -0.020572 23 O 0.002495 0.001429 -0.020556 0.000339 0.000182 -0.000027 7 8 9 10 11 12 1 C 0.007073 -0.048277 0.376926 0.001867 0.000902 -0.005956 2 C -0.037074 0.376925 -0.048271 -0.005950 0.003700 0.001869 3 C 0.372391 -0.047152 0.005745 -0.035076 -0.037318 0.002361 4 C -0.051643 0.005447 -0.000059 0.378317 0.365188 -0.035255 5 C 0.005274 -0.000059 0.005447 -0.035258 -0.029232 0.378315 6 C 0.000183 0.005745 -0.047150 0.002365 0.001758 -0.035074 7 H 0.641144 -0.008520 -0.000153 -0.000863 -0.001710 -0.000116 8 H -0.008520 0.643517 -0.007616 -0.000057 -0.000195 -0.000001 9 H -0.000153 -0.007616 0.643510 -0.000001 0.000016 -0.000057 10 H -0.000863 -0.000057 -0.000001 0.635988 -0.043610 -0.012372 11 H -0.001710 -0.000195 0.000016 -0.043610 0.660574 0.004891 12 H -0.000116 -0.000001 -0.000057 -0.012372 0.004891 0.635976 13 H -0.000169 0.000016 -0.000195 0.004889 -0.012934 -0.043604 14 H -0.000004 -0.000153 -0.008519 -0.000116 -0.000169 -0.000863 15 C 0.001023 0.000269 -0.000077 0.000407 0.000505 0.002053 16 C -0.008891 -0.000075 0.000268 0.002052 -0.005768 0.000406 17 C -0.000070 0.000110 0.000110 0.000000 -0.000011 0.000000 18 H -0.000047 0.000012 -0.000106 0.000013 -0.000488 -0.000261 19 H -0.000275 -0.000106 0.000012 -0.000262 0.007395 0.000013 20 H 0.000000 0.000002 0.000002 0.000000 0.000001 0.000000 21 H 0.000004 0.000092 0.000092 0.000000 -0.000001 0.000000 22 O -0.000014 -0.000014 0.000502 -0.000001 -0.000005 -0.000026 23 O 0.000674 0.000501 -0.000014 -0.000026 0.000147 -0.000001 13 14 15 16 17 18 1 C 0.003702 -0.037076 -0.014411 -0.027219 0.002106 -0.000233 2 C 0.000902 0.007073 -0.027200 -0.014376 0.002104 0.001154 3 C 0.001761 0.000183 -0.006194 0.111985 0.001017 0.001523 4 C -0.029234 0.005274 -0.008325 -0.016295 0.000009 0.000205 5 C 0.365189 -0.051639 -0.016325 -0.008332 0.000009 -0.002764 6 C -0.037312 0.372388 0.112029 -0.006201 0.001018 -0.024679 7 H -0.000169 -0.000004 0.001023 -0.008891 -0.000070 -0.000047 8 H 0.000016 -0.000153 0.000269 -0.000075 0.000110 0.000012 9 H -0.000195 -0.008519 -0.000077 0.000268 0.000110 -0.000106 10 H 0.004889 -0.000116 0.000407 0.002052 0.000000 0.000013 11 H -0.012934 -0.000169 0.000505 -0.005768 -0.000011 -0.000488 12 H -0.043604 -0.000863 0.002053 0.000406 0.000000 -0.000261 13 H 0.660558 -0.001712 -0.005761 0.000505 -0.000011 0.007390 14 H -0.001712 0.641148 -0.008898 0.001024 -0.000071 -0.000277 15 C -0.005761 -0.008898 4.864011 0.509194 -0.060613 0.375790 16 C 0.000505 0.001024 0.509194 4.863950 -0.060596 -0.044836 17 C -0.000011 -0.000071 -0.060613 -0.060596 4.533690 0.005297 18 H 0.007390 -0.000277 0.375790 -0.044836 0.005297 0.596175 19 H -0.000488 -0.000047 -0.044840 0.375790 0.005298 -0.000350 20 H 0.000001 0.000000 0.004741 0.004740 0.354437 0.000720 21 H -0.000001 0.000004 0.004919 0.004917 0.379876 -0.000319 22 O 0.000146 0.000674 0.229476 -0.041718 0.265521 -0.033543 23 O -0.000005 -0.000014 -0.041716 0.229485 0.265457 0.002104 19 20 21 22 23 1 C 0.001155 0.000171 -0.000029 0.001432 0.002495 2 C -0.000235 0.000171 -0.000029 0.002491 0.001429 3 C -0.024665 -0.000104 0.000221 -0.000026 -0.020556 4 C -0.002768 0.000003 -0.000003 0.000182 0.000339 5 C 0.000207 0.000004 -0.000003 0.000341 0.000182 6 C 0.001523 -0.000104 0.000221 -0.020572 -0.000027 7 H -0.000275 0.000000 0.000004 -0.000014 0.000674 8 H -0.000106 0.000002 0.000092 -0.000014 0.000501 9 H 0.000012 0.000002 0.000092 0.000502 -0.000014 10 H -0.000262 0.000000 0.000000 -0.000001 -0.000026 11 H 0.007395 0.000001 -0.000001 -0.000005 0.000147 12 H 0.000013 0.000000 0.000000 -0.000026 -0.000001 13 H -0.000488 0.000001 -0.000001 0.000146 -0.000005 14 H -0.000047 0.000000 0.000004 0.000674 -0.000014 15 C -0.044840 0.004741 0.004919 0.229476 -0.041716 16 C 0.375790 0.004740 0.004917 -0.041718 0.229485 17 C 0.005298 0.354437 0.379876 0.265521 0.265457 18 H -0.000350 0.000720 -0.000319 -0.033543 0.002104 19 H 0.596164 0.000719 -0.000319 0.002105 -0.033542 20 H 0.000719 0.717144 -0.069578 -0.050026 -0.050008 21 H -0.000319 -0.069578 0.635350 -0.033595 -0.033588 22 O 0.002105 -0.050026 -0.033595 8.217374 -0.045916 23 O -0.033542 -0.050008 -0.033588 -0.045916 8.217416 Mulliken charges: 1 1 C -0.055774 2 C -0.055759 3 C -0.117214 4 C -0.187164 5 C -0.187145 6 C -0.117227 7 H 0.081786 8 H 0.079590 9 H 0.079589 10 H 0.107693 11 H 0.086365 12 H 0.107701 13 H 0.086365 14 H 0.081790 15 C 0.129944 16 C 0.129990 17 C 0.305311 18 H 0.117519 19 H 0.117516 20 H 0.086963 21 H 0.111768 22 O -0.494790 23 O -0.494816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023815 2 C 0.023830 3 C -0.035429 4 C 0.006894 5 C 0.006921 6 C -0.035437 15 C 0.247463 16 C 0.247506 17 C 0.504042 22 O -0.494790 23 O -0.494816 APT charges: 1 1 C -0.070110 2 C -0.069903 3 C 0.094491 4 C 0.091099 5 C 0.091081 6 C 0.094651 7 H -0.021801 8 H 0.009613 9 H 0.009620 10 H -0.050454 11 H -0.044352 12 H -0.050454 13 H -0.044351 14 H -0.021803 15 C 0.310085 16 C 0.310179 17 C 0.807138 18 H 0.011966 19 H 0.011945 20 H -0.126133 21 H -0.050768 22 O -0.645875 23 O -0.645862 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060490 2 C -0.060290 3 C 0.072690 4 C -0.003708 5 C -0.003725 6 C 0.072848 15 C 0.322050 16 C 0.322124 17 C 0.630237 22 O -0.645875 23 O -0.645862 Electronic spatial extent (au): = 1484.4521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1343 Y= 0.0002 Z= -1.0828 Tot= 1.0911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4489 YY= -66.3475 ZZ= -62.1801 XY= -0.0008 XZ= -2.8303 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5433 YY= -2.3553 ZZ= 1.8121 XY= -0.0008 XZ= -2.8303 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8756 YYY= 0.0003 ZZZ= -0.9548 XYY= 4.1257 XXY= 0.0009 XXZ= 0.4496 XZZ= -10.9234 YZZ= -0.0008 YYZ= -2.7872 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.7859 YYYY= -453.9146 ZZZZ= -375.2760 XXXY= -0.0003 XXXZ= -18.8772 YYYX= -0.0043 YYYZ= -0.0009 ZZZX= -10.4216 ZZZY= -0.0024 XXYY= -281.2392 XXZZ= -254.8742 YYZZ= -134.6183 XXYZ= -0.0013 YYXZ= -1.2648 ZZXY= -0.0007 N-N= 6.492995626125D+02 E-N=-2.463755980375D+03 KE= 4.958947194598D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168644 29.026240 2 O -19.168636 29.026412 3 O -10.286941 15.888969 4 O -10.237827 15.881349 5 O -10.237222 15.892871 6 O -10.185999 15.882226 7 O -10.185830 15.888483 8 O -10.185291 15.892295 9 O -10.185275 15.885740 10 O -10.169311 15.876962 11 O -10.168819 15.886701 12 O -1.102318 2.293173 13 O -1.006615 2.786092 14 O -0.831091 1.397119 15 O -0.761209 1.736971 16 O -0.736254 1.479456 17 O -0.730186 1.516975 18 O -0.641479 1.873002 19 O -0.607583 1.686635 20 O -0.606642 1.522503 21 O -0.585233 1.409158 22 O -0.528291 1.343771 23 O -0.500157 1.235754 24 O -0.494166 0.985883 25 O -0.470208 1.375230 26 O -0.452808 1.138750 27 O -0.450787 1.552706 28 O -0.439647 1.445119 29 O -0.408826 1.373809 30 O -0.396870 1.221351 31 O -0.388215 1.326651 32 O -0.379294 1.735464 33 O -0.362467 1.611193 34 O -0.351011 2.006649 35 O -0.345854 1.369652 36 O -0.328590 2.072540 37 O -0.322248 1.467199 38 O -0.316973 1.375518 39 O -0.274810 1.485904 40 O -0.196861 1.364920 41 O -0.190949 1.729966 42 V -0.005198 1.487584 43 V 0.014627 1.606517 44 V 0.080990 0.916321 45 V 0.108341 1.696302 46 V 0.112372 1.189425 47 V 0.119729 0.933935 48 V 0.130478 1.026782 49 V 0.133631 1.176594 50 V 0.144440 1.764323 51 V 0.154327 1.482223 52 V 0.169341 1.329827 53 V 0.171389 1.174691 54 V 0.175005 1.491559 55 V 0.179399 1.647976 56 V 0.197284 1.279578 57 V 0.203288 1.209719 58 V 0.211872 2.232164 59 V 0.242207 1.370282 60 V 0.242297 1.417786 61 V 0.247981 1.298540 62 V 0.304656 1.654468 63 V 0.315370 1.455505 64 V 0.326487 1.786014 65 V 0.374441 2.399314 66 V 0.432950 1.965999 67 V 0.468340 1.801695 68 V 0.479456 1.845860 69 V 0.483589 1.696960 70 V 0.501980 1.973372 71 V 0.528601 2.054366 72 V 0.531516 2.123713 73 V 0.545319 2.658185 74 V 0.568177 2.009647 75 V 0.571703 2.111091 76 V 0.574416 1.878513 77 V 0.579850 2.302202 78 V 0.604809 2.032165 79 V 0.617120 1.909324 80 V 0.643112 2.544372 81 V 0.649918 2.596793 82 V 0.678497 2.400291 83 V 0.685228 2.202093 84 V 0.719085 2.403484 85 V 0.731798 2.492628 86 V 0.737216 2.069658 87 V 0.756633 2.595060 88 V 0.793084 2.648156 89 V 0.800019 2.447482 90 V 0.812047 2.574737 91 V 0.825480 2.484849 92 V 0.832407 2.418717 93 V 0.834008 2.608081 94 V 0.842946 2.338711 95 V 0.846805 2.592519 96 V 0.866916 2.402549 97 V 0.868539 2.574910 98 V 0.878268 2.663489 99 V 0.883187 2.364813 100 V 0.885872 2.455638 101 V 0.903839 2.566542 102 V 0.934223 2.494663 103 V 0.937537 2.627664 104 V 0.962598 2.425741 105 V 0.972502 2.800067 106 V 1.007153 2.574531 107 V 1.035479 2.338573 108 V 1.053997 2.686000 109 V 1.108635 2.442554 110 V 1.109232 2.611784 111 V 1.127810 2.503986 112 V 1.139361 2.849727 113 V 1.175041 2.704211 114 V 1.188944 2.358056 115 V 1.243597 2.394358 116 V 1.268628 2.651866 117 V 1.291700 2.452962 118 V 1.299739 2.985634 119 V 1.351158 2.490823 120 V 1.355280 2.457171 121 V 1.392063 2.506889 122 V 1.418893 2.577581 123 V 1.439453 2.598928 124 V 1.467269 2.603735 125 V 1.525133 2.817875 126 V 1.534473 2.746198 127 V 1.587173 2.711212 128 V 1.612319 2.746578 129 V 1.631711 2.760212 130 V 1.672282 2.689965 131 V 1.691637 2.728188 132 V 1.692839 2.837428 133 V 1.726042 3.018245 134 V 1.750175 2.893248 135 V 1.828623 3.038928 136 V 1.842206 3.113403 137 V 1.848382 3.109025 138 V 1.874974 3.087965 139 V 1.878888 3.123709 140 V 1.893154 3.191682 141 V 1.894642 3.092082 142 V 1.928972 3.059811 143 V 1.929237 3.274767 144 V 1.944027 3.356946 145 V 1.949374 3.788443 146 V 1.964407 3.320778 147 V 1.979121 3.229069 148 V 2.006760 3.316041 149 V 2.009798 3.273769 150 V 2.044215 3.267717 151 V 2.044617 3.196875 152 V 2.055492 3.261066 153 V 2.083841 3.244606 154 V 2.101602 3.397215 155 V 2.140556 3.307212 156 V 2.170355 3.341038 157 V 2.178261 3.509354 158 V 2.244726 3.494281 159 V 2.249622 3.395968 160 V 2.263740 3.201178 161 V 2.276987 3.444395 162 V 2.299882 3.589964 163 V 2.320210 3.622402 164 V 2.337391 3.579432 165 V 2.366595 3.509888 166 V 2.375479 3.514882 167 V 2.383468 3.645415 168 V 2.419316 3.546183 169 V 2.429216 3.603203 170 V 2.452395 3.675911 171 V 2.454872 3.503414 172 V 2.477367 3.674596 173 V 2.484780 3.736755 174 V 2.499223 3.522347 175 V 2.530754 3.789662 176 V 2.542985 3.702013 177 V 2.554531 3.743948 178 V 2.555998 3.726715 179 V 2.584061 3.741721 180 V 2.591361 3.877890 181 V 2.595248 3.655144 182 V 2.613081 3.790474 183 V 2.626745 3.924591 184 V 2.656359 3.980298 185 V 2.706850 3.819934 186 V 2.731813 4.060869 187 V 2.740722 3.977254 188 V 2.744803 4.004588 189 V 2.768697 3.984454 190 V 2.774740 3.823798 191 V 2.778283 4.075471 192 V 2.788084 4.224827 193 V 2.850383 4.226820 194 V 2.868522 4.589786 195 V 2.891158 4.105152 196 V 2.926788 4.213342 197 V 2.962947 4.313940 198 V 2.982433 4.343001 199 V 3.059960 4.618605 200 V 3.087447 4.566524 201 V 3.138605 4.927131 202 V 3.232516 4.930050 203 V 3.242781 5.004732 204 V 3.254934 4.780701 205 V 3.272165 5.059043 206 V 3.283276 5.042583 207 V 3.332063 5.049476 208 V 3.357362 5.092925 209 V 3.408578 5.023662 210 V 3.416207 5.059550 211 V 3.468031 5.253432 212 V 3.543184 5.190229 213 V 3.646162 5.823375 214 V 3.760944 5.663612 215 V 4.060851 10.845007 216 V 4.193393 10.096076 217 V 4.253201 10.755175 218 V 4.384798 10.037618 219 V 4.407702 10.112841 220 V 4.486355 10.199863 221 V 4.505354 9.840335 222 V 4.582555 10.331140 223 V 4.693452 10.338323 224 V 4.780106 10.414962 225 V 5.043043 11.564149 Total kinetic energy from orbitals= 4.958947194598D+02 Exact polarizability: 114.278 -0.002 96.971 1.760 0.000 95.987 Approx polarizability: 164.575 -0.002 178.089 17.135 0.007 168.039 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 --- -523.1138 -5.8856 -4.6791 -4.4390 -0.0005 0.0003 Low frequencies --- 0.0005 66.2157 109.8277 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1687936 6.5696329 5.5486678 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 -- -523.1138 66.2065 109.8270 Red. masses -- 7.0506 3.4189 2.2791 Frc consts -- 1.1368 0.0088 0.0162 IR Inten -- 0.5172 0.3250 1.3414 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 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 5 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 6 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 7 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 8 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.10 0.00 -0.03 9 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.10 0.00 -0.03 10 1 0.06 0.02 -0.15 -0.01 0.00 0.33 0.01 0.00 0.08 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 0.00 -0.33 0.01 0.00 0.08 13 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 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 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 18 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 19 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.13 0.00 0.62 21 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.56 0.00 0.35 22 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.9653 162.5265 167.3028 Red. masses -- 4.3897 2.6107 4.6793 Frc consts -- 0.0450 0.0406 0.0772 IR Inten -- 0.0197 0.0414 1.0397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 2 6 0.08 -0.04 0.04 0.03 0.09 0.03 0.22 0.00 0.13 3 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.04 5 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 6 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 7 1 0.31 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 8 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.38 0.00 0.21 9 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.38 0.00 0.21 10 1 0.20 0.19 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.15 11 1 0.22 -0.16 0.12 -0.40 0.13 -0.09 -0.19 0.00 -0.01 12 1 -0.20 0.19 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 13 1 -0.22 -0.16 -0.12 0.40 0.13 0.09 -0.18 0.00 -0.01 14 1 -0.31 -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 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 18 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.08 19 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.08 20 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.25 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.07 22 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.19 23 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 233.0267 265.3309 391.5834 Red. masses -- 4.1773 4.0961 3.2646 Frc consts -- 0.1336 0.1699 0.2949 IR Inten -- 0.0764 0.7656 3.5911 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 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 5 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 6 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 7 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 8 1 -0.08 -0.03 -0.06 0.01 0.01 -0.09 0.33 0.02 0.16 9 1 0.08 -0.03 0.06 0.01 -0.01 -0.09 0.33 -0.02 0.16 10 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.06 0.02 0.30 11 1 0.28 0.05 0.04 0.43 0.00 0.03 0.18 -0.01 0.06 12 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.06 -0.02 0.30 13 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.18 0.01 0.06 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 -0.10 0.00 -0.17 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.10 0.00 -0.17 17 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.04 0.00 -0.01 18 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 21 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.02 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.8974 548.8475 582.6030 Red. masses -- 3.2737 5.4725 3.7749 Frc consts -- 0.5375 0.9713 0.7549 IR Inten -- 2.8736 0.0040 1.3011 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 -0.03 2 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 0.12 0.03 0.03 3 6 0.09 -0.02 0.05 0.08 0.06 -0.16 -0.07 0.03 -0.03 4 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 5 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 6 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 0.07 0.03 0.03 7 1 -0.04 0.00 -0.02 -0.09 0.07 0.10 -0.04 0.03 0.02 8 1 -0.52 0.08 -0.20 0.03 0.02 -0.32 0.27 0.01 0.09 9 1 0.52 0.08 0.20 -0.03 0.02 0.32 -0.27 0.01 -0.09 10 1 0.06 0.03 -0.20 0.17 -0.13 -0.06 -0.07 -0.02 0.16 11 1 -0.14 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 0.07 -0.02 -0.16 13 1 0.14 0.05 -0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 14 1 0.04 0.00 0.02 0.09 0.07 -0.10 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 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 17 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 18 1 0.05 -0.05 0.03 0.00 -0.04 -0.03 0.36 0.06 0.34 19 1 -0.05 -0.05 -0.03 0.00 -0.04 0.03 -0.36 0.06 -0.34 20 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 21 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 22 8 -0.03 -0.01 -0.05 0.02 -0.01 0.00 -0.04 -0.01 -0.09 23 8 0.03 -0.01 0.05 -0.02 -0.01 0.00 0.04 -0.01 0.09 13 14 15 A A A Frequencies -- 596.8583 701.2166 744.3312 Red. masses -- 5.4457 1.1727 6.5356 Frc consts -- 1.1430 0.3397 2.1334 IR Inten -- 2.3482 18.3921 1.4511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 2 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 3 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 4 6 0.13 0.05 -0.13 0.00 0.01 0.00 0.00 0.01 -0.01 5 6 0.13 -0.05 -0.13 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 7 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 8 1 -0.03 -0.21 0.08 0.37 -0.03 0.18 0.20 -0.05 0.09 9 1 -0.03 0.21 0.08 0.37 0.03 0.18 0.20 0.05 0.09 10 1 0.09 -0.10 -0.21 0.00 0.00 -0.01 -0.01 0.03 0.06 11 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.03 -0.01 12 1 0.09 0.10 -0.21 0.00 0.00 -0.01 -0.01 -0.03 0.06 13 1 -0.09 0.04 -0.05 0.00 -0.02 0.00 0.06 0.03 -0.01 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 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 18 1 -0.21 0.01 -0.16 -0.26 -0.07 -0.20 0.01 -0.27 -0.13 19 1 -0.21 -0.01 -0.16 -0.26 0.07 -0.21 0.01 0.27 -0.13 20 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 21 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 22 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 777.7458 816.5273 817.6066 Red. masses -- 1.1463 1.5054 1.6571 Frc consts -- 0.4085 0.5914 0.6527 IR Inten -- 15.5469 26.7229 0.2729 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.01 -0.01 -0.05 -0.07 -0.04 -0.07 2 6 0.04 0.00 0.02 0.01 -0.01 0.05 0.07 -0.04 0.07 3 6 0.01 -0.04 0.01 0.02 0.02 0.02 0.03 0.06 0.01 4 6 0.02 -0.02 0.03 0.05 -0.01 -0.01 0.05 -0.02 0.01 5 6 0.02 0.02 0.03 -0.05 -0.01 0.01 -0.05 -0.02 -0.01 6 6 0.01 0.04 0.01 -0.02 0.02 -0.02 -0.03 0.06 -0.01 7 1 -0.12 -0.02 -0.04 -0.11 0.04 -0.07 -0.48 0.14 -0.29 8 1 -0.28 0.08 -0.09 -0.20 0.05 -0.02 -0.22 -0.01 -0.06 9 1 -0.28 -0.08 -0.09 0.20 0.05 0.02 0.22 -0.01 0.06 10 1 0.05 -0.11 -0.21 0.09 0.02 -0.15 0.08 -0.02 -0.11 11 1 -0.20 0.11 0.02 -0.09 0.01 0.01 -0.08 -0.03 0.04 12 1 0.05 0.11 -0.20 -0.09 0.01 0.15 -0.08 -0.02 0.11 13 1 -0.20 -0.11 0.02 0.09 0.02 -0.01 0.08 -0.03 -0.04 14 1 -0.12 0.02 -0.04 0.11 0.04 0.07 0.48 0.14 0.29 15 6 0.01 0.02 0.00 -0.11 -0.06 0.02 0.06 0.06 -0.02 16 6 0.01 -0.02 0.00 0.11 -0.06 -0.02 -0.06 0.06 0.02 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 -0.37 -0.18 -0.33 0.38 0.20 0.44 -0.12 -0.04 -0.18 19 1 -0.37 0.18 -0.33 -0.38 0.20 -0.44 0.12 -0.04 0.18 20 1 -0.01 0.00 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 22 8 0.00 0.01 0.00 0.02 0.02 -0.01 0.03 -0.04 -0.02 23 8 0.00 -0.01 0.00 -0.02 0.02 0.01 -0.03 -0.04 0.02 19 20 21 A A A Frequencies -- 833.5737 845.7743 866.0385 Red. masses -- 1.7077 1.8837 3.8523 Frc consts -- 0.6991 0.7939 1.7023 IR Inten -- 1.0440 1.4201 11.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.05 -0.01 -0.02 0.04 0.01 0.03 2 6 0.01 0.00 -0.06 0.05 0.01 -0.02 -0.04 0.01 -0.03 3 6 0.00 0.06 -0.05 0.07 0.08 -0.02 0.01 -0.03 0.00 4 6 0.00 0.10 0.12 -0.12 0.10 0.04 -0.01 0.00 -0.01 5 6 0.00 -0.10 0.12 -0.12 -0.10 0.04 0.01 0.01 0.01 6 6 0.00 -0.06 -0.05 0.07 -0.08 -0.02 -0.01 -0.03 0.00 7 1 0.12 0.05 -0.11 0.26 0.06 -0.03 0.22 -0.06 0.12 8 1 0.13 -0.02 -0.01 -0.26 -0.02 -0.20 0.15 -0.01 0.05 9 1 0.13 0.02 -0.01 -0.26 0.02 -0.20 -0.15 -0.01 -0.05 10 1 -0.02 -0.22 -0.24 -0.11 0.30 0.28 -0.03 0.01 0.05 11 1 -0.34 0.40 0.06 0.14 -0.10 0.07 0.03 0.00 -0.01 12 1 -0.02 0.22 -0.24 -0.11 -0.30 0.28 0.03 0.01 -0.05 13 1 -0.34 -0.40 0.06 0.14 0.10 0.07 -0.03 0.00 0.01 14 1 0.12 -0.05 -0.11 0.26 -0.06 -0.03 -0.22 -0.06 -0.12 15 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.10 16 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.10 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 18 1 0.13 0.08 0.12 -0.17 -0.10 -0.16 0.31 0.38 0.15 19 1 0.13 -0.07 0.12 -0.17 0.10 -0.16 -0.31 0.38 -0.15 20 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 -0.13 -0.10 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.15 -0.13 0.10 22 23 24 A A A Frequencies -- 923.0985 959.7971 960.8265 Red. masses -- 2.1410 1.2920 1.7755 Frc consts -- 1.0749 0.7012 0.9657 IR Inten -- 0.7695 0.1625 0.7499 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 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.13 -0.04 0.03 3 6 0.08 0.13 -0.03 -0.07 0.00 -0.01 0.01 0.10 0.00 4 6 -0.10 -0.04 0.10 0.02 -0.04 -0.01 0.07 -0.04 -0.01 5 6 0.10 -0.04 -0.10 0.02 0.03 -0.01 -0.07 -0.04 0.01 6 6 -0.08 0.13 0.03 -0.07 0.00 -0.01 -0.01 0.10 0.00 7 1 0.25 0.12 -0.08 0.40 -0.08 0.35 -0.03 0.11 -0.10 8 1 -0.09 -0.23 -0.24 -0.31 0.09 -0.13 0.54 -0.12 0.32 9 1 0.09 -0.23 0.24 -0.32 -0.10 -0.14 -0.53 -0.12 -0.32 10 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.09 -0.07 -0.12 11 1 -0.22 -0.25 0.21 -0.01 0.02 -0.03 -0.09 -0.05 0.03 12 1 0.16 -0.21 -0.12 -0.02 0.15 0.00 -0.09 -0.07 0.12 13 1 0.22 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.05 -0.02 14 1 -0.25 0.12 0.08 0.40 0.08 0.36 0.02 0.10 0.10 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 1 0.05 0.03 0.07 0.08 0.16 0.12 -0.04 -0.01 0.00 19 1 -0.05 0.03 -0.07 0.08 -0.16 0.12 0.04 -0.01 0.00 20 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 970.1389 1007.0460 1015.1568 Red. masses -- 3.5652 1.7363 5.8038 Frc consts -- 1.9770 1.0375 3.5239 IR Inten -- 62.0312 6.5485 2.2606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 -0.05 -0.10 0.01 0.04 0.03 2 6 0.02 0.02 -0.02 0.00 -0.05 0.10 0.01 -0.04 0.03 3 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 4 6 -0.03 0.01 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.02 5 6 0.03 0.01 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.02 6 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 7 1 -0.07 -0.03 0.00 0.50 -0.01 0.25 0.12 -0.05 -0.04 8 1 0.02 0.02 -0.02 -0.34 0.04 -0.02 -0.09 -0.05 -0.02 9 1 -0.02 0.02 0.02 0.34 0.04 0.02 -0.08 0.05 -0.02 10 1 -0.02 0.03 0.02 0.05 -0.04 -0.05 -0.01 -0.04 0.02 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 -0.04 0.05 -0.01 0.04 0.02 13 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 14 1 0.07 -0.03 0.00 -0.50 -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 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 17 6 0.00 0.35 0.00 0.00 0.02 0.00 0.39 0.00 -0.14 18 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 19 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.13 0.13 20 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.21 21 1 0.00 0.51 0.00 0.00 0.05 0.00 0.31 0.00 -0.16 22 8 -0.06 -0.17 -0.02 0.00 -0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 0.00 -0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1022.4621 1044.4264 1068.8569 Red. masses -- 2.8209 2.0373 1.8667 Frc consts -- 1.7376 1.3093 1.2565 IR Inten -- 4.5573 5.0407 80.0322 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 -0.04 0.02 0.06 -0.01 -0.04 -0.01 2 6 0.01 0.12 -0.13 0.04 0.02 -0.06 -0.01 0.04 -0.01 3 6 0.04 0.13 0.04 -0.08 -0.04 -0.04 0.04 0.00 0.01 4 6 -0.03 -0.15 0.05 0.09 0.01 0.15 -0.01 0.01 0.01 5 6 -0.03 0.15 0.05 -0.09 0.01 -0.15 -0.01 -0.01 0.01 6 6 0.04 -0.13 0.04 0.08 -0.04 0.04 0.04 0.00 0.01 7 1 -0.19 0.16 0.33 0.12 -0.08 0.08 -0.14 0.02 -0.06 8 1 0.18 0.10 -0.07 0.06 0.02 -0.05 0.03 0.10 0.05 9 1 0.18 -0.10 -0.07 -0.06 0.02 0.05 0.03 -0.10 0.06 10 1 -0.04 -0.19 0.05 0.21 -0.05 -0.40 0.05 0.15 -0.04 11 1 -0.18 -0.31 0.14 -0.40 0.14 0.19 -0.03 -0.06 0.04 12 1 -0.04 0.19 0.05 -0.21 -0.05 0.40 0.05 -0.15 -0.04 13 1 -0.18 0.31 0.14 0.40 0.14 -0.19 -0.03 0.06 0.04 14 1 -0.19 -0.16 0.33 -0.12 -0.08 -0.08 -0.14 -0.03 -0.06 15 6 -0.02 -0.02 0.03 0.03 0.01 -0.01 0.05 0.10 -0.04 16 6 -0.02 0.02 0.03 -0.03 0.01 0.01 0.06 -0.10 -0.05 17 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 -0.01 18 1 -0.05 -0.10 -0.04 0.01 -0.01 -0.03 -0.27 0.52 0.16 19 1 -0.05 0.10 -0.04 0.00 -0.01 0.03 -0.27 -0.52 0.16 20 1 0.03 0.00 -0.01 0.00 -0.04 0.00 0.20 0.00 -0.12 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 22 8 0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.09 0.00 0.02 23 8 0.01 0.02 -0.01 0.01 0.00 0.00 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1077.9092 1107.4721 1157.9150 Red. masses -- 3.0378 1.7213 1.5084 Frc consts -- 2.0796 1.2439 1.1915 IR Inten -- 1.2405 4.9494 8.3456 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.00 0.10 -0.04 0.00 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 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 7 1 0.02 0.01 -0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 8 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 9 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 10 1 0.00 0.03 0.04 0.09 0.24 -0.07 -0.01 -0.01 0.01 11 1 0.02 -0.03 -0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 12 1 0.00 0.03 -0.04 0.09 -0.24 -0.07 -0.01 0.01 0.01 13 1 -0.02 -0.03 0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 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 6 -0.13 0.00 0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 17 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 18 1 0.59 0.07 0.07 0.05 -0.08 -0.02 0.07 -0.12 -0.06 19 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 0.07 0.12 -0.06 20 1 0.00 -0.30 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 21 1 0.00 -0.01 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 22 8 -0.12 -0.05 0.09 0.01 0.00 0.00 -0.02 -0.02 -0.04 23 8 0.12 -0.04 -0.09 0.01 0.00 0.00 -0.02 0.02 -0.04 34 35 36 A A A Frequencies -- 1181.6014 1185.4323 1196.5552 Red. masses -- 1.1241 1.1605 2.1778 Frc consts -- 0.9247 0.9608 1.8371 IR Inten -- 43.7512 0.0069 263.4175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 5 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.00 0.00 0.00 7 1 0.23 -0.02 -0.34 -0.24 0.05 0.49 0.11 0.00 -0.15 8 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 -0.02 0.18 0.10 9 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 -0.02 -0.18 0.10 10 1 0.03 0.01 -0.04 0.04 0.10 -0.02 -0.05 -0.12 0.04 11 1 -0.14 -0.29 0.14 0.03 0.07 -0.03 -0.03 -0.08 0.03 12 1 0.03 -0.01 -0.04 -0.04 0.10 0.02 -0.05 0.12 0.04 13 1 -0.14 0.29 0.14 -0.02 0.07 0.03 -0.03 0.08 0.03 14 1 0.23 0.02 -0.34 0.24 0.05 -0.49 0.11 0.00 -0.15 15 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.07 -0.04 -0.07 16 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.07 0.04 -0.07 17 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.12 0.00 -0.06 18 1 0.01 0.03 0.05 0.03 0.00 0.01 0.38 -0.37 -0.22 19 1 0.01 -0.03 0.05 -0.03 0.00 -0.01 0.38 0.37 -0.22 20 1 0.03 0.00 -0.04 0.00 -0.01 0.00 0.03 0.00 0.06 21 1 -0.10 0.00 0.01 0.00 0.01 0.00 0.18 0.00 -0.04 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 -0.03 0.09 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 0.03 0.09 37 38 39 A A A Frequencies -- 1206.3455 1224.4498 1280.9988 Red. masses -- 1.0780 1.1057 1.0912 Frc consts -- 0.9243 0.9768 1.0550 IR Inten -- 0.3522 2.7840 3.4820 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 0.01 -0.01 0.00 0.00 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 0.02 0.00 0.03 -0.04 -0.01 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 -0.01 0.03 6 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 7 1 0.00 0.00 0.00 0.01 -0.02 0.13 0.03 -0.01 -0.01 8 1 0.00 0.01 0.00 0.02 -0.18 -0.09 0.01 0.02 0.01 9 1 0.00 0.01 0.00 0.02 0.18 -0.09 -0.01 0.02 -0.01 10 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.49 -0.15 11 1 0.00 0.00 0.00 -0.14 -0.21 0.15 -0.08 -0.42 0.13 12 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.49 0.15 13 1 0.00 0.00 0.00 -0.14 0.21 0.15 0.08 -0.42 -0.14 14 1 0.00 0.00 0.00 0.01 0.02 0.13 -0.03 -0.01 0.01 15 6 -0.02 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.01 0.01 16 6 0.02 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.01 -0.01 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.08 -0.02 0.12 -0.07 -0.02 0.01 -0.05 -0.03 19 1 -0.03 -0.08 0.02 0.12 0.07 -0.02 -0.01 -0.05 0.03 20 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.04 0.00 21 1 0.00 0.74 0.00 0.02 0.00 0.00 0.00 0.01 0.00 22 8 0.02 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1300.8684 1315.7752 1359.3677 Red. masses -- 1.2560 1.9283 1.3331 Frc consts -- 1.2523 1.9669 1.4514 IR Inten -- 0.6178 8.6549 0.9241 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 0.02 -0.05 -0.06 0.01 -0.03 -0.02 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 0.06 0.13 -0.05 0.05 0.08 -0.05 5 6 0.00 0.00 0.00 0.06 -0.13 -0.05 -0.05 0.08 0.05 6 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 7 1 0.01 0.00 0.01 -0.06 -0.02 0.04 -0.16 -0.01 0.28 8 1 0.00 0.02 0.01 0.04 -0.14 -0.12 -0.03 0.22 0.12 9 1 0.00 0.02 -0.01 0.04 0.14 -0.12 0.03 0.22 -0.12 10 1 -0.02 -0.04 0.02 -0.13 -0.27 0.13 -0.13 -0.29 0.13 11 1 0.00 0.05 -0.01 -0.23 -0.42 0.23 -0.18 -0.37 0.17 12 1 0.02 -0.04 -0.02 -0.13 0.27 0.13 0.13 -0.29 -0.13 13 1 0.00 0.05 0.01 -0.23 0.42 0.23 0.18 -0.37 -0.17 14 1 -0.01 0.00 -0.01 -0.06 0.02 0.04 0.16 -0.01 -0.28 15 6 -0.06 0.06 0.05 0.02 -0.02 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 0.02 0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.36 -0.46 -0.22 -0.13 0.07 0.02 -0.01 0.00 0.00 19 1 -0.36 -0.46 0.22 -0.13 -0.07 0.02 0.01 0.00 0.00 20 1 0.00 0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4405 1452.0390 1455.9116 Red. masses -- 1.5739 1.3485 2.7887 Frc consts -- 1.8083 1.6752 3.4827 IR Inten -- 2.6872 4.8756 55.3834 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 -0.08 0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.08 0.05 3 6 -0.06 -0.04 0.08 0.00 0.00 0.00 0.06 -0.06 -0.07 4 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 5 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 6 6 0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 0.06 -0.07 7 1 0.16 -0.05 -0.33 -0.01 0.00 0.01 -0.20 -0.04 0.15 8 1 0.06 -0.41 -0.26 0.00 0.01 0.01 -0.02 -0.09 -0.06 9 1 -0.06 -0.41 0.26 0.00 0.01 -0.01 -0.02 0.09 -0.06 10 1 -0.05 -0.17 0.08 0.01 0.01 -0.02 -0.12 -0.24 0.04 11 1 -0.10 -0.22 0.07 0.01 0.00 0.00 -0.01 -0.20 0.10 12 1 0.05 -0.17 -0.08 -0.01 0.01 0.02 -0.12 0.24 0.04 13 1 0.10 -0.22 -0.07 -0.01 0.00 0.00 -0.01 0.20 0.10 14 1 -0.16 -0.05 0.33 0.01 0.00 -0.01 -0.20 0.04 0.15 15 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.22 0.01 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.22 0.01 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.02 18 1 0.00 0.00 0.00 -0.11 0.15 0.05 0.40 -0.16 -0.17 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.40 0.16 -0.17 20 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 21 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 46 47 48 A A A Frequencies -- 1475.6002 1500.6813 1522.8866 Red. masses -- 1.8948 1.0932 1.1547 Frc consts -- 2.4308 1.4505 1.5779 IR Inten -- 13.3577 0.7427 8.9271 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.03 -0.01 -0.01 0.02 0.00 -0.02 0.01 2 6 0.02 0.12 -0.03 0.01 -0.01 -0.02 0.00 0.02 0.01 3 6 -0.06 -0.01 0.13 0.00 0.00 0.01 0.00 -0.01 -0.01 4 6 0.01 -0.02 -0.01 0.03 -0.04 -0.03 -0.04 0.03 0.04 5 6 0.01 0.02 -0.01 -0.03 -0.04 0.03 -0.04 -0.03 0.04 6 6 -0.06 0.01 0.13 0.00 0.00 -0.01 0.00 0.01 -0.01 7 1 0.21 -0.01 -0.47 0.01 0.00 -0.02 -0.02 0.00 0.02 8 1 0.07 -0.25 -0.27 0.00 0.05 0.01 0.00 -0.01 -0.01 9 1 0.07 0.25 -0.27 0.00 0.05 -0.01 0.00 0.01 -0.01 10 1 0.06 0.05 -0.08 -0.01 0.24 0.43 0.01 -0.24 -0.42 11 1 0.12 0.08 -0.08 -0.45 0.21 -0.01 0.45 -0.22 0.01 12 1 0.06 -0.05 -0.08 0.01 0.24 -0.43 0.01 0.24 -0.42 13 1 0.12 -0.08 -0.08 0.45 0.21 0.01 0.45 0.22 0.02 14 1 0.21 0.01 -0.47 -0.01 0.00 0.02 -0.02 0.00 0.02 15 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 16 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.06 -0.03 -0.05 -0.02 0.01 0.00 -0.07 0.03 0.04 19 1 0.06 0.03 -0.05 0.02 0.01 0.00 -0.07 -0.03 0.04 20 1 0.01 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 0.03 21 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1558.4981 1565.1410 1606.7034 Red. masses -- 1.1607 3.7030 3.9080 Frc consts -- 1.6611 5.3445 5.9439 IR Inten -- 11.3862 9.1808 1.7513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.02 0.23 -0.11 -0.07 -0.12 0.22 2 6 0.00 0.04 0.02 0.02 -0.23 -0.11 0.07 -0.12 -0.22 3 6 0.01 -0.02 -0.02 -0.04 0.09 0.11 -0.09 0.09 0.22 4 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.02 -0.01 -0.03 5 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 -0.01 0.03 6 6 0.01 0.02 -0.02 -0.04 -0.09 0.11 0.09 0.09 -0.22 7 1 -0.01 -0.02 0.00 0.03 0.10 0.01 0.15 0.11 -0.25 8 1 0.00 -0.04 -0.03 -0.01 0.20 0.16 0.01 0.45 0.09 9 1 0.00 0.04 -0.03 -0.01 -0.20 0.16 -0.01 0.45 -0.09 10 1 -0.01 0.01 0.05 0.06 0.00 -0.22 0.03 -0.05 -0.12 11 1 -0.06 0.00 0.01 0.27 0.02 -0.08 0.20 0.00 -0.07 12 1 -0.01 -0.01 0.05 0.06 0.00 -0.22 -0.03 -0.05 0.12 13 1 -0.06 0.00 0.01 0.27 -0.02 -0.07 -0.20 0.00 0.07 14 1 -0.01 0.02 0.00 0.03 -0.10 0.01 -0.15 0.11 0.25 15 6 -0.01 -0.02 0.00 -0.01 0.18 0.02 -0.01 0.00 0.00 16 6 -0.01 0.02 0.00 -0.01 -0.18 0.02 0.01 0.00 0.00 17 6 0.08 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.13 -0.08 -0.17 0.02 0.01 0.02 19 1 0.00 0.00 0.02 0.13 0.08 -0.17 -0.02 0.01 -0.02 20 1 -0.38 0.00 0.58 -0.18 0.00 0.27 0.00 0.00 0.00 21 1 -0.66 0.00 -0.20 -0.34 0.00 -0.09 0.00 0.00 0.00 22 8 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 23 8 0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.6191 3014.7964 3030.0684 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5055 5.6815 5.7370 IR Inten -- 202.8060 36.2515 74.7310 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 -0.04 0.03 0.02 -0.03 0.03 0.02 5 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.52 -0.17 0.15 0.48 -0.16 0.14 11 1 0.00 0.00 0.00 -0.09 -0.14 -0.39 -0.10 -0.16 -0.43 12 1 0.01 0.00 0.00 -0.52 -0.17 -0.15 0.48 0.16 0.14 13 1 0.00 0.00 0.00 0.09 -0.14 0.39 -0.10 0.16 -0.43 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 -0.04 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.02 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.9472 3058.2075 3095.9824 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0812 6.1883 IR Inten -- 2.6058 52.0509 39.9948 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 -0.04 0.00 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.39 -0.14 0.09 0.43 -0.15 0.11 0.00 0.00 0.00 11 1 0.10 0.20 0.52 0.09 0.19 0.48 0.00 0.00 0.00 12 1 -0.38 -0.14 -0.09 0.43 0.15 0.11 0.00 0.00 0.00 13 1 -0.10 0.20 -0.52 0.09 -0.19 0.48 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 -0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3158.4358 3161.3390 3181.0648 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5056 IR Inten -- 16.7294 2.0136 26.5256 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 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 7 1 0.08 0.62 0.03 0.09 0.67 0.03 -0.04 -0.30 -0.02 8 1 -0.12 -0.16 0.24 -0.08 -0.11 0.16 -0.26 -0.31 0.49 9 1 0.12 -0.16 -0.24 -0.08 0.10 0.16 0.26 -0.31 -0.49 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 14 1 -0.09 0.63 -0.03 0.09 -0.66 0.03 0.04 -0.30 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3196.8201 3234.7142 3254.3228 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6066 6.7141 6.8812 IR Inten -- 22.7675 0.1557 7.2849 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 0.02 0.03 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 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 -0.21 -0.43 0.52 0.21 0.43 -0.51 19 1 0.00 0.00 0.00 0.21 -0.43 -0.51 0.21 -0.44 -0.51 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.228971805.464741945.12163 X 0.99964 0.00000 -0.02681 Y 0.00000 1.00000 -0.00001 Z 0.02681 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) 0.09382 0.04797 0.04453 Rotational constants (GHZ): 1.95481 0.99960 0.92783 1 imaginary frequencies ignored. Zero-point vibrational energy 506376.3 (Joules/Mol) 121.02684 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.26 158.02 189.87 233.84 240.71 (Kelvin) 335.27 381.75 563.40 759.53 789.67 838.23 858.74 1008.89 1070.93 1119.00 1174.80 1176.35 1199.33 1216.88 1246.03 1328.13 1380.93 1382.41 1395.81 1448.91 1460.58 1471.09 1502.69 1537.84 1550.87 1593.40 1665.98 1700.06 1705.57 1721.57 1735.66 1761.71 1843.07 1871.66 1893.10 1955.82 2009.16 2089.16 2094.73 2123.06 2159.14 2191.09 2242.33 2251.89 2311.68 4248.15 4337.61 4359.59 4365.17 4400.07 4454.42 4544.28 4548.46 4576.84 4599.51 4654.03 4682.24 Zero-point correction= 0.192869 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157857 Sum of electronic and zero-point Energies= -500.315515 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350527 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.672 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.562 Vibrational 125.212 30.822 25.142 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.941 3.272 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.466 Vibration 6 0.654 1.790 1.856 Vibration 7 0.671 1.737 1.626 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.246028D-72 -72.609016 -167.188438 Total V=0 0.127107D+17 16.104170 37.081221 Vib (Bot) 0.517769D-86 -86.285864 -198.680545 Vib (Bot) 1 0.311671D+01 0.493696 1.136776 Vib (Bot) 2 0.186493D+01 0.270662 0.623222 Vib (Bot) 3 0.154407D+01 0.188668 0.434425 Vib (Bot) 4 0.124292D+01 0.094443 0.217463 Vib (Bot) 5 0.120561D+01 0.081207 0.186987 Vib (Bot) 6 0.844093D+00 -0.073610 -0.169493 Vib (Bot) 7 0.730101D+00 -0.136617 -0.314573 Vib (Bot) 8 0.457955D+00 -0.339178 -0.780985 Vib (Bot) 9 0.303548D+00 -0.517773 -1.192217 Vib (Bot) 10 0.286247D+00 -0.543259 -1.250899 Vib (Bot) 11 0.260872D+00 -0.583573 -1.343726 Vib (Bot) 12 0.250984D+00 -0.600353 -1.382365 Vib (V=0) 0.267498D+03 2.427321 5.589114 Vib (V=0) 1 0.365656D+01 0.563072 1.296522 Vib (V=0) 2 0.243079D+01 0.385748 0.888217 Vib (V=0) 3 0.212301D+01 0.326952 0.752836 Vib (V=0) 4 0.183972D+01 0.264752 0.609613 Vib (V=0) 5 0.180518D+01 0.256521 0.590661 Vib (V=0) 6 0.148107D+01 0.170575 0.392763 Vib (V=0) 7 0.138490D+01 0.141418 0.325627 Vib (V=0) 8 0.117803D+01 0.071156 0.163842 Vib (V=0) 9 0.108493D+01 0.035401 0.081514 Vib (V=0) 10 0.107614D+01 0.031869 0.073381 Vib (V=0) 11 0.106396D+01 0.026926 0.062001 Vib (V=0) 12 0.105946D+01 0.025084 0.057757 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644568D+06 5.809269 13.376336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002903 -0.000003126 -0.000001873 2 6 -0.000008867 0.000003720 0.000004171 3 6 0.000008216 -0.000009734 -0.000010242 4 6 0.000001632 0.000010831 0.000001328 5 6 0.000000483 -0.000008772 0.000003485 6 6 0.000001148 0.000004479 0.000001445 7 1 -0.000000594 0.000000073 -0.000001140 8 1 -0.000002213 0.000000103 0.000000433 9 1 -0.000002016 -0.000000960 0.000000211 10 1 0.000001101 0.000002533 -0.000001936 11 1 -0.000000269 0.000002310 0.000000020 12 1 0.000000598 -0.000002684 -0.000003598 13 1 0.000002371 -0.000002414 0.000000498 14 1 0.000001441 0.000000791 -0.000004149 15 6 -0.000008997 0.000012236 0.000008368 16 6 -0.000008897 0.000005698 0.000003889 17 6 0.000002253 0.000044206 0.000004183 18 1 -0.000000710 -0.000000533 0.000001630 19 1 0.000002554 0.000000846 -0.000001667 20 1 0.000001774 0.000009940 0.000003693 21 1 -0.000002263 -0.000003214 0.000001738 22 8 -0.000006953 -0.000034891 -0.000004082 23 8 0.000021112 -0.000031437 -0.000006405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044206 RMS 0.000009343 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029993 RMS 0.000004356 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 --- -0.03070 0.00063 0.00202 0.00348 0.00458 Eigenvalues --- 0.01306 0.01322 0.01421 0.01616 0.01933 Eigenvalues --- 0.02124 0.02344 0.02520 0.02919 0.02963 Eigenvalues --- 0.03461 0.03960 0.04147 0.04427 0.04586 Eigenvalues --- 0.04934 0.05190 0.05339 0.05379 0.07061 Eigenvalues --- 0.07243 0.08108 0.08282 0.08309 0.09002 Eigenvalues --- 0.09824 0.10302 0.10535 0.11527 0.11667 Eigenvalues --- 0.11768 0.13196 0.14208 0.18121 0.19395 Eigenvalues --- 0.24394 0.25446 0.26694 0.27824 0.28225 Eigenvalues --- 0.31134 0.31985 0.32367 0.32917 0.33149 Eigenvalues --- 0.33166 0.33536 0.34476 0.35340 0.35347 Eigenvalues --- 0.35768 0.35907 0.36977 0.36984 0.40506 Eigenvalues --- 0.42291 0.43279 0.44123 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.56961 -0.56941 0.17246 -0.17244 -0.15236 D76 D5 D11 D44 D17 1 0.15231 -0.12042 0.12039 0.11465 -0.11463 Angle between quadratic step and forces= 77.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024707 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66569 0.00000 0.00000 0.00003 0.00003 2.66572 R2 2.61370 0.00000 0.00000 -0.00004 -0.00004 2.61367 R3 2.05285 0.00000 0.00000 0.00001 0.00001 2.05285 R4 2.61366 0.00000 0.00000 0.00000 0.00000 2.61367 R5 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R6 2.86172 -0.00001 0.00000 -0.00001 -0.00001 2.86172 R7 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R8 4.34180 0.00000 0.00000 -0.00024 -0.00024 4.34157 R9 2.94246 0.00001 0.00000 0.00005 0.00005 2.94251 R10 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R11 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R12 2.86174 0.00000 0.00000 -0.00002 -0.00002 2.86172 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R15 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R16 4.34103 0.00000 0.00000 0.00054 0.00054 4.34157 R17 2.61521 0.00000 0.00000 -0.00005 -0.00005 2.61517 R18 2.04266 0.00000 0.00000 -0.00001 -0.00001 2.04265 R19 2.63213 0.00001 0.00000 -0.00005 -0.00005 2.63208 R20 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R21 2.63209 0.00000 0.00000 -0.00001 -0.00001 2.63208 R22 2.08771 0.00000 0.00000 -0.00001 -0.00001 2.08770 R23 2.06700 0.00000 0.00000 0.00002 0.00002 2.06702 R24 2.68491 0.00003 0.00000 0.00018 0.00018 2.68508 R25 2.68520 -0.00003 0.00000 -0.00012 -0.00012 2.68508 A1 2.06877 0.00000 0.00000 0.00002 0.00002 2.06879 A2 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A3 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A4 2.06883 0.00000 0.00000 -0.00003 -0.00003 2.06879 A5 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A6 2.09654 0.00000 0.00000 0.00002 0.00002 2.09656 A7 2.10511 0.00000 0.00000 -0.00005 -0.00005 2.10505 A8 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A9 1.69909 0.00000 0.00000 0.00020 0.00020 1.69929 A10 2.02403 0.00000 0.00000 -0.00002 -0.00002 2.02401 A11 1.64499 0.00000 0.00000 0.00004 0.00004 1.64503 A12 1.73715 0.00000 0.00000 -0.00007 -0.00007 1.73708 A13 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A14 1.88518 0.00000 0.00000 -0.00003 -0.00003 1.88515 A15 1.92305 0.00000 0.00000 0.00002 0.00002 1.92307 A16 1.90574 0.00000 0.00000 0.00001 0.00001 1.90575 A17 1.93714 0.00000 0.00000 0.00001 0.00001 1.93715 A18 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A19 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A20 1.90574 0.00000 0.00000 0.00002 0.00002 1.90575 A21 1.93713 0.00000 0.00000 0.00001 0.00001 1.93715 A22 1.88512 0.00000 0.00000 0.00003 0.00003 1.88515 A23 1.92310 0.00000 0.00000 -0.00003 -0.00003 1.92307 A24 1.83812 0.00000 0.00000 -0.00003 -0.00003 1.83810 A25 2.10501 0.00000 0.00000 0.00004 0.00004 2.10505 A26 2.07647 0.00000 0.00000 0.00004 0.00004 2.07652 A27 1.69928 0.00000 0.00000 0.00001 0.00001 1.69929 A28 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A29 1.64520 0.00000 0.00000 -0.00017 -0.00017 1.64503 A30 1.73713 0.00000 0.00000 -0.00005 -0.00005 1.73708 A31 1.86863 0.00000 0.00000 -0.00007 -0.00007 1.86856 A32 1.54528 0.00000 0.00000 -0.00023 -0.00023 1.54505 A33 1.78638 0.00000 0.00000 0.00017 0.00017 1.78655 A34 2.21774 0.00000 0.00000 0.00005 0.00005 2.21779 A35 1.90131 0.00000 0.00000 0.00009 0.00009 1.90140 A36 2.03571 0.00000 0.00000 -0.00006 -0.00006 2.03565 A37 1.86850 0.00000 0.00000 0.00006 0.00006 1.86856 A38 1.54503 0.00000 0.00000 0.00002 0.00002 1.54505 A39 1.78641 0.00001 0.00000 0.00014 0.00014 1.78655 A40 2.21781 0.00000 0.00000 -0.00002 -0.00002 2.21779 A41 1.90142 0.00000 0.00000 -0.00002 -0.00002 1.90140 A42 2.03572 0.00000 0.00000 -0.00007 -0.00007 2.03565 A43 1.92835 0.00000 0.00000 -0.00005 -0.00005 1.92830 A44 1.91837 0.00001 0.00000 0.00002 0.00002 1.91839 A45 1.91840 -0.00001 0.00000 -0.00001 -0.00001 1.91839 A46 1.91304 0.00000 0.00000 -0.00007 -0.00007 1.91297 A47 1.91291 0.00000 0.00000 0.00006 0.00006 1.91297 A48 1.87194 0.00000 0.00000 0.00005 0.00005 1.87199 A49 1.84813 -0.00001 0.00000 0.00006 0.00006 1.84818 A50 1.84800 0.00001 0.00000 0.00018 0.00018 1.84818 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D2 -2.89445 0.00000 0.00000 -0.00004 -0.00004 -2.89449 D3 2.89453 0.00000 0.00000 -0.00005 -0.00005 2.89449 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.58331 0.00000 0.00000 0.00011 0.00011 -0.58320 D6 2.98801 0.00000 0.00000 -0.00012 -0.00012 2.98789 D7 1.15175 0.00000 0.00000 -0.00008 -0.00008 1.15167 D8 2.80628 0.00000 0.00000 0.00005 0.00005 2.80633 D9 0.09442 0.00000 0.00000 -0.00018 -0.00018 0.09424 D10 -1.74185 0.00000 0.00000 -0.00014 -0.00014 -1.74199 D11 0.58300 0.00000 0.00000 0.00019 0.00019 0.58320 D12 -2.98788 0.00000 0.00000 -0.00001 -0.00001 -2.98789 D13 -1.15170 0.00000 0.00000 0.00003 0.00003 -1.15166 D14 -2.80646 0.00000 0.00000 0.00012 0.00012 -2.80633 D15 -0.09416 0.00000 0.00000 -0.00008 -0.00008 -0.09424 D16 1.74203 0.00000 0.00000 -0.00004 -0.00004 1.74199 D17 -0.55232 0.00000 0.00000 -0.00029 -0.00029 -0.55261 D18 1.55585 0.00000 0.00000 -0.00030 -0.00030 1.55555 D19 -2.72811 0.00000 0.00000 -0.00031 -0.00031 -2.72843 D20 3.00627 0.00000 0.00000 -0.00010 -0.00010 3.00618 D21 -1.16874 0.00000 0.00000 -0.00011 -0.00011 -1.16885 D22 0.83048 0.00000 0.00000 -0.00012 -0.00012 0.83036 D23 1.21275 0.00000 0.00000 -0.00004 -0.00004 1.21271 D24 -2.96226 0.00000 0.00000 -0.00005 -0.00005 -2.96232 D25 -0.96304 0.00000 0.00000 -0.00006 -0.00006 -0.96311 D26 0.99631 0.00000 0.00000 -0.00006 -0.00006 0.99625 D27 -3.04370 0.00000 0.00000 -0.00007 -0.00007 -3.04378 D28 -1.00223 0.00000 0.00000 -0.00013 -0.00013 -1.00236 D29 -1.12658 0.00000 0.00000 -0.00005 -0.00005 -1.12663 D30 1.11659 0.00000 0.00000 -0.00006 -0.00006 1.11653 D31 -3.12512 0.00000 0.00000 -0.00012 -0.00012 -3.12524 D32 3.11040 0.00000 0.00000 -0.00003 -0.00003 3.11036 D33 -0.92962 0.00000 0.00000 -0.00004 -0.00004 -0.92966 D34 1.11186 0.00000 0.00000 -0.00010 -0.00010 1.11176 D35 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D36 2.09603 0.00000 0.00000 0.00032 0.00032 2.09636 D37 -2.16842 0.00000 0.00000 0.00031 0.00031 -2.16811 D38 -2.09668 0.00000 0.00000 0.00032 0.00032 -2.09636 D39 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D40 2.01837 0.00000 0.00000 0.00035 0.00035 2.01872 D41 2.16780 0.00000 0.00000 0.00031 0.00031 2.16810 D42 -2.01907 0.00000 0.00000 0.00035 0.00035 -2.01872 D43 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D44 0.55282 0.00000 0.00000 -0.00021 -0.00021 0.55261 D45 -3.00619 0.00000 0.00000 0.00002 0.00002 -3.00617 D46 -1.21258 0.00000 0.00000 -0.00012 -0.00012 -1.21271 D47 -1.55530 0.00000 0.00000 -0.00025 -0.00025 -1.55554 D48 1.16887 0.00000 0.00000 -0.00002 -0.00002 1.16886 D49 2.96248 0.00000 0.00000 -0.00016 -0.00016 2.96232 D50 2.72865 0.00000 0.00000 -0.00022 -0.00022 2.72843 D51 -0.83037 0.00000 0.00000 0.00001 0.00001 -0.83036 D52 0.96324 0.00000 0.00000 -0.00013 -0.00013 0.96311 D53 -0.99625 0.00000 0.00000 0.00001 0.00001 -0.99624 D54 3.04371 0.00000 0.00000 0.00006 0.00006 3.04378 D55 1.00220 0.00000 0.00000 0.00016 0.00016 1.00236 D56 1.12661 0.00000 0.00000 0.00002 0.00002 1.12664 D57 -1.11660 0.00000 0.00000 0.00007 0.00007 -1.11653 D58 3.12507 0.00000 0.00000 0.00017 0.00017 3.12524 D59 -3.11034 0.00000 0.00000 -0.00003 -0.00003 -3.11036 D60 0.92963 0.00000 0.00000 0.00003 0.00003 0.92966 D61 -1.11188 0.00000 0.00000 0.00012 0.00012 -1.11176 D62 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D63 -1.77019 0.00000 0.00000 -0.00002 -0.00002 -1.77021 D64 1.91971 0.00000 0.00000 0.00022 0.00022 1.91993 D65 1.77052 0.00000 0.00000 -0.00031 -0.00031 1.77021 D66 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D67 -2.59292 0.00000 0.00000 -0.00013 -0.00013 -2.59305 D68 -1.91977 0.00000 0.00000 -0.00016 -0.00016 -1.91993 D69 2.59327 0.00000 0.00000 -0.00022 -0.00022 2.59305 D70 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D71 -2.16051 0.00000 0.00000 0.00058 0.00058 -2.15993 D72 -0.18612 0.00000 0.00000 0.00061 0.00061 -0.18551 D73 2.47117 0.00000 0.00000 0.00077 0.00077 2.47194 D74 2.16042 0.00000 0.00000 -0.00049 -0.00049 2.15993 D75 0.18612 0.00000 0.00000 -0.00061 -0.00061 0.18551 D76 -2.47152 0.00000 0.00000 -0.00041 -0.00041 -2.47194 D77 -1.78547 0.00000 0.00000 -0.00103 -0.00103 -1.78650 D78 2.37511 0.00000 0.00000 -0.00094 -0.00094 2.37418 D79 0.29960 0.00000 0.00000 -0.00100 -0.00100 0.29860 D80 1.78546 0.00001 0.00000 0.00104 0.00104 1.78650 D81 -2.37519 0.00000 0.00000 0.00102 0.00102 -2.37418 D82 -0.29959 0.00000 0.00000 0.00099 0.00099 -0.29860 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001454 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.941921D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R8 R(3,16) 2.2976 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5571 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0975 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0975 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0883 -DE/DX = 0.0 ! ! R16 R(6,15) 2.2972 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3839 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0809 -DE/DX = 0.0 ! ! R19 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0809 -DE/DX = 0.0 ! ! R21 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R22 R(17,20) 1.1048 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0938 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4208 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4209 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.532 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.7965 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.1244 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5351 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7966 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1228 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6137 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.976 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3508 -DE/DX = 0.0 ! ! A10 A(4,3,7) 115.9681 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.2507 -DE/DX = 0.0 ! ! A12 A(7,3,16) 99.5312 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8247 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.013 -DE/DX = 0.0 ! ! A15 A(3,4,11) 110.1826 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.191 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.9898 -DE/DX = 0.0 ! ! A18 A(10,4,11) 105.3153 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8245 -DE/DX = 0.0 ! ! A20 A(4,5,12) 109.1906 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9896 -DE/DX = 0.0 ! ! A22 A(6,5,12) 108.0095 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.1852 -DE/DX = 0.0 ! ! A24 A(12,5,13) 105.3167 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6083 -DE/DX = 0.0 ! ! A26 A(1,6,14) 118.9732 -DE/DX = 0.0 ! ! A27 A(1,6,15) 97.3615 -DE/DX = 0.0 ! ! A28 A(5,6,14) 115.967 -DE/DX = 0.0 ! ! A29 A(5,6,15) 94.2631 -DE/DX = 0.0 ! ! A30 A(14,6,15) 99.5302 -DE/DX = 0.0 ! ! A31 A(6,15,16) 107.0646 -DE/DX = 0.0 ! ! A32 A(6,15,18) 88.5381 -DE/DX = 0.0 ! ! A33 A(6,15,22) 102.3521 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.0672 -DE/DX = 0.0 ! ! A35 A(16,15,22) 108.937 -DE/DX = 0.0 ! ! A36 A(18,15,22) 116.6374 -DE/DX = 0.0 ! ! A37 A(3,16,15) 107.0573 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.524 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.3538 -DE/DX = 0.0 ! ! A40 A(15,16,19) 127.0712 -DE/DX = 0.0 ! ! A41 A(15,16,23) 108.9431 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.6383 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.4863 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.9145 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.916 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.609 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.6014 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.2542 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8899 -DE/DX = 0.0 ! ! A50 A(16,23,17) 105.8828 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.8398 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 165.8444 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.421 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 171.2003 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 65.9902 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 160.7882 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 5.4096 -DE/DX = 0.0 ! ! D10 D(9,1,6,15) -99.8005 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.4037 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -171.1931 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.9874 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -160.7981 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -5.3949 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.8107 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.6455 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.1436 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -156.3093 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) 172.2468 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -66.9641 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 47.583 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.4857 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.7252 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -55.1782 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 57.0843 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.3914 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -57.4234 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -64.5484 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 63.9759 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0561 -DE/DX = 0.0 ! ! D32 D(7,3,16,15) 178.2125 -DE/DX = 0.0 ! ! D33 D(7,3,16,19) -53.2632 -DE/DX = 0.0 ! ! D34 D(7,3,16,23) 63.7048 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0162 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 120.0938 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -124.2412 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1309 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) -0.0209 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6441 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 124.2056 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -115.6845 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) -0.0195 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.6744 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) -172.2422 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) -69.476 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -89.1119 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 66.9716 -DE/DX = 0.0 ! ! D49 D(12,5,6,15) 169.7378 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 156.3399 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -47.5766 -DE/DX = 0.0 ! ! D52 D(13,5,6,15) 55.1896 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -57.0812 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) 174.392 -DE/DX = 0.0 ! ! D55 D(1,6,15,22) 57.4218 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 64.5503 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -63.9766 -DE/DX = 0.0 ! ! D58 D(5,6,15,22) 179.0532 -DE/DX = 0.0 ! ! D59 D(14,6,15,16) -178.2092 -DE/DX = 0.0 ! ! D60 D(14,6,15,18) 53.264 -DE/DX = 0.0 ! ! D61 D(14,6,15,22) -63.7062 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) -0.0023 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) -101.4244 -DE/DX = 0.0 ! ! D64 D(6,15,16,23) 109.9913 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 101.4431 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0209 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -148.5634 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -109.9945 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 148.5833 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.001 -DE/DX = 0.0 ! ! D71 D(6,15,22,17) -123.788 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) -10.6637 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 141.5877 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 123.783 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) 10.6638 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -141.6078 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -102.2998 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 136.084 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) 17.1658 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 102.2991 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -136.0886 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) -17.1655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d,p)|C9H12O2|AD5215|2 8-Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,-0.784529038,-0.703770639,1 .5291861988|C,-0.785448363,0.7068490211,1.5274180718|C,-1.1071235319,1 .3658674999,0.3547465642|C,-2.1152436661,0.7765564797,-0.6094584938|C, -2.1143265992,-0.780524502,-0.6073956777|C,-1.1052366044,-1.3660898731 ,0.358085712|H,-0.9708832366,2.44425651,0.3016100431|H,-0.3218118156,1 .2479977342,2.3473538795|H,-0.3201714616,-1.2422546136,2.3504638188|H, -3.1113650601,1.1372247182,-0.3215865052|H,-1.9460731415,1.1684404,-1. 6205463429|H,-3.1099183622,-1.141594946,-0.3182045144|H,-1.9450371087, -1.174883027,-1.617498355|H,-0.967695334,-2.4444483439,0.3076998905|C, 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 12 minutes 21.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:57:55 2017.