Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6468. 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 18-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsend o.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-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=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.83591 0.26316 0. C -0.44617 -0.39034 1.16135 C -1.9269 -0.32117 -0.86533 C -1.92765 -1.86373 -0.8663 C -0.44701 -1.7983 1.16064 H -2.90017 0.04469 -0.47311 H -1.86439 0.06515 -1.89945 H -1.86489 -2.24881 -1.90088 H -2.90155 -2.22912 -0.47517 H 0.01589 0.15442 1.97936 H 0.01451 -2.34438 1.9781 C -0.83781 -2.45023 -0.00111 C 0.77627 -1.79254 -1.24789 C 0.77626 -0.39317 -1.24682 O 1.90274 -2.25775 -0.53612 O 1.90326 0.07076 -0.53473 C 2.5578 -1.09394 0.03654 H -0.68383 -3.52358 -0.10391 H -0.6812 1.33659 -0.10133 H 0.44935 0.32193 -1.97734 H 0.44838 -2.5069 -1.9786 H 3.60334 -1.09397 -0.29602 H 2.39152 -1.09461 1.12173 Add virtual bond connecting atoms C13 and C12 Dist= 4.05D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5101 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.1411 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.408 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.086 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5426 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.1113 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1057 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.086 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.3883 calculate D2E/DX2 analytically ! ! R15 R(12,13) 2.143 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3994 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4114 calculate D2E/DX2 analytically ! ! R19 R(13,21) 1.0732 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.4115 calculate D2E/DX2 analytically ! ! R21 R(14,20) 1.0733 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.453 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9988 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 97.5528 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 120.1185 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 95.2602 calculate D2E/DX2 analytically ! ! A5 A(3,1,19) 115.5073 calculate D2E/DX2 analytically ! ! A6 A(14,1,19) 98.1037 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 118.0402 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 120.889 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 120.1492 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 112.8085 calculate D2E/DX2 analytically ! ! A11 A(1,3,6) 107.6434 calculate D2E/DX2 analytically ! ! A12 A(1,3,7) 111.0936 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 109.2089 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 110.4161 calculate D2E/DX2 analytically ! ! A15 A(6,3,7) 105.3421 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 110.4158 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 109.2085 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 112.8105 calculate D2E/DX2 analytically ! ! A19 A(8,4,9) 105.3408 calculate D2E/DX2 analytically ! ! A20 A(8,4,12) 111.0917 calculate D2E/DX2 analytically ! ! A21 A(9,4,12) 107.6451 calculate D2E/DX2 analytically ! ! A22 A(2,5,11) 120.145 calculate D2E/DX2 analytically ! ! A23 A(2,5,12) 118.0459 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 120.8892 calculate D2E/DX2 analytically ! ! A25 A(4,12,5) 120.0147 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 95.224 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 115.5121 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 97.5108 calculate D2E/DX2 analytically ! ! A29 A(5,12,18) 120.1281 calculate D2E/DX2 analytically ! ! A30 A(13,12,18) 98.1087 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 107.8459 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 101.9227 calculate D2E/DX2 analytically ! ! A33 A(12,13,21) 87.8061 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 109.2223 calculate D2E/DX2 analytically ! ! A35 A(14,13,21) 131.771 calculate D2E/DX2 analytically ! ! A36 A(15,13,21) 111.5811 calculate D2E/DX2 analytically ! ! A37 A(1,14,13) 107.8776 calculate D2E/DX2 analytically ! ! A38 A(1,14,16) 101.9271 calculate D2E/DX2 analytically ! ! A39 A(1,14,20) 87.8666 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 109.2111 calculate D2E/DX2 analytically ! ! A41 A(13,14,20) 131.7406 calculate D2E/DX2 analytically ! ! A42 A(16,14,20) 111.5668 calculate D2E/DX2 analytically ! ! A43 A(13,15,17) 107.1309 calculate D2E/DX2 analytically ! ! A44 A(14,16,17) 107.1305 calculate D2E/DX2 analytically ! ! A45 A(15,17,16) 106.4976 calculate D2E/DX2 analytically ! ! A46 A(15,17,22) 108.0662 calculate D2E/DX2 analytically ! ! A47 A(15,17,23) 108.7101 calculate D2E/DX2 analytically ! ! A48 A(16,17,22) 108.067 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.7168 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 116.3556 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 35.4477 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) -155.5235 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -65.1163 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,10) 103.9125 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,5) -169.0802 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,10) -0.0514 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) -33.7422 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,6) 86.808 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,7) -158.3406 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,4) 68.1204 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,6) -171.3294 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,7) -56.478 calculate D2E/DX2 analytically ! ! D13 D(19,1,3,4) 169.7028 calculate D2E/DX2 analytically ! ! D14 D(19,1,3,6) -69.747 calculate D2E/DX2 analytically ! ! D15 D(19,1,3,7) 45.1044 calculate D2E/DX2 analytically ! ! D16 D(2,1,14,13) 57.2496 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,16) -57.6801 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,20) -169.2779 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,13) -63.9953 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -178.925 calculate D2E/DX2 analytically ! ! D21 D(3,1,14,20) 69.4772 calculate D2E/DX2 analytically ! ! D22 D(19,1,14,13) 179.2663 calculate D2E/DX2 analytically ! ! D23 D(19,1,14,16) 64.3366 calculate D2E/DX2 analytically ! ! D24 D(19,1,14,20) -47.2612 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,11) 169.1067 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,12) -0.0159 calculate D2E/DX2 analytically ! ! D27 D(10,2,5,11) -0.0063 calculate D2E/DX2 analytically ! ! D28 D(10,2,5,12) -169.129 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,8) -124.933 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,9) 119.6874 calculate D2E/DX2 analytically ! ! D31 D(1,3,4,12) 0.0339 calculate D2E/DX2 analytically ! ! D32 D(6,3,4,8) 115.4166 calculate D2E/DX2 analytically ! ! D33 D(6,3,4,9) 0.037 calculate D2E/DX2 analytically ! ! D34 D(6,3,4,12) -119.6165 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,8) 0.0351 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,9) -115.3445 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,12) 125.002 calculate D2E/DX2 analytically ! ! D38 D(3,4,12,5) 33.6827 calculate D2E/DX2 analytically ! ! D39 D(3,4,12,13) -68.112 calculate D2E/DX2 analytically ! ! D40 D(3,4,12,18) -169.6826 calculate D2E/DX2 analytically ! ! D41 D(8,4,12,5) 158.2808 calculate D2E/DX2 analytically ! ! D42 D(8,4,12,13) 56.4861 calculate D2E/DX2 analytically ! ! D43 D(8,4,12,18) -45.0845 calculate D2E/DX2 analytically ! ! D44 D(9,4,12,5) -86.8693 calculate D2E/DX2 analytically ! ! D45 D(9,4,12,13) 171.336 calculate D2E/DX2 analytically ! ! D46 D(9,4,12,18) 69.7653 calculate D2E/DX2 analytically ! ! D47 D(2,5,12,4) -35.4082 calculate D2E/DX2 analytically ! ! D48 D(2,5,12,13) 65.0913 calculate D2E/DX2 analytically ! ! D49 D(2,5,12,18) 169.0374 calculate D2E/DX2 analytically ! ! D50 D(11,5,12,4) 155.5538 calculate D2E/DX2 analytically ! ! D51 D(11,5,12,13) -103.9467 calculate D2E/DX2 analytically ! ! D52 D(11,5,12,18) -0.0007 calculate D2E/DX2 analytically ! ! D53 D(4,12,13,14) 63.9783 calculate D2E/DX2 analytically ! ! D54 D(4,12,13,15) 178.9064 calculate D2E/DX2 analytically ! ! D55 D(4,12,13,21) -69.4942 calculate D2E/DX2 analytically ! ! D56 D(5,12,13,14) -57.2675 calculate D2E/DX2 analytically ! ! D57 D(5,12,13,15) 57.6606 calculate D2E/DX2 analytically ! ! D58 D(5,12,13,21) 169.26 calculate D2E/DX2 analytically ! ! D59 D(18,12,13,14) -179.2848 calculate D2E/DX2 analytically ! ! D60 D(18,12,13,15) -64.3568 calculate D2E/DX2 analytically ! ! D61 D(18,12,13,21) 47.2426 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,1) 0.0114 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,16) 110.0319 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,20) -103.6026 calculate D2E/DX2 analytically ! ! D65 D(15,13,14,1) -109.9937 calculate D2E/DX2 analytically ! ! D66 D(15,13,14,16) 0.0268 calculate D2E/DX2 analytically ! ! D67 D(15,13,14,20) 146.3923 calculate D2E/DX2 analytically ! ! D68 D(21,13,14,1) 103.5228 calculate D2E/DX2 analytically ! ! D69 D(21,13,14,16) -146.4567 calculate D2E/DX2 analytically ! ! D70 D(21,13,14,20) -0.0912 calculate D2E/DX2 analytically ! ! D71 D(12,13,15,17) -108.4049 calculate D2E/DX2 analytically ! ! D72 D(14,13,15,17) 5.5068 calculate D2E/DX2 analytically ! ! D73 D(21,13,15,17) 159.2198 calculate D2E/DX2 analytically ! ! D74 D(1,14,16,17) 108.3958 calculate D2E/DX2 analytically ! ! D75 D(13,14,16,17) -5.5495 calculate D2E/DX2 analytically ! ! D76 D(20,14,16,17) -159.164 calculate D2E/DX2 analytically ! ! D77 D(13,15,17,16) -8.7368 calculate D2E/DX2 analytically ! ! D78 D(13,15,17,22) -124.6384 calculate D2E/DX2 analytically ! ! D79 D(13,15,17,23) 108.2411 calculate D2E/DX2 analytically ! ! D80 D(14,16,17,15) 8.7526 calculate D2E/DX2 analytically ! ! D81 D(14,16,17,22) 124.6537 calculate D2E/DX2 analytically ! ! D82 D(14,16,17,23) -108.2209 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 -0.835913 0.263158 0.000000 2 6 0 -0.446167 -0.390343 1.161349 3 6 0 -1.926896 -0.321169 -0.865334 4 6 0 -1.927651 -1.863725 -0.866304 5 6 0 -0.447012 -1.798299 1.160639 6 1 0 -2.900172 0.044688 -0.473111 7 1 0 -1.864390 0.065154 -1.899451 8 1 0 -1.864888 -2.248806 -1.900876 9 1 0 -2.901545 -2.229116 -0.475167 10 1 0 0.015892 0.154417 1.979361 11 1 0 0.014510 -2.344378 1.978099 12 6 0 -0.837814 -2.450232 -0.001110 13 6 0 0.776269 -1.792538 -1.247888 14 6 0 0.776259 -0.393167 -1.246815 15 8 0 1.902740 -2.257746 -0.536123 16 8 0 1.903264 0.070759 -0.534733 17 6 0 2.557798 -1.093939 0.036537 18 1 0 -0.683831 -3.523583 -0.103908 19 1 0 -0.681203 1.336586 -0.101330 20 1 0 0.449346 0.321928 -1.977340 21 1 0 0.448378 -2.506897 -1.978597 22 1 0 3.603338 -1.093974 -0.296017 23 1 0 2.391520 -1.094614 1.121729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388415 0.000000 3 C 1.510127 2.510934 0.000000 4 C 2.542834 2.911533 1.542556 0.000000 5 C 2.397484 1.407956 2.911449 2.510990 0.000000 6 H 2.129021 2.980411 1.111286 2.177714 3.476167 7 H 2.169075 3.404017 1.105690 2.189057 3.852995 8 H 3.313922 3.852775 2.189058 1.105697 3.403851 9 H 3.271704 3.476802 2.177713 1.111291 2.980972 10 H 2.157607 1.086004 3.477484 3.993503 2.167414 11 H 3.381618 2.167385 3.993438 3.477592 1.086023 12 C 2.713391 2.397466 2.542812 1.510065 1.388310 13 C 2.895210 3.043834 3.101351 2.731640 2.701380 14 C 2.141123 2.700664 2.730890 3.101364 3.044113 15 O 3.760666 3.447603 4.304047 3.864734 2.934523 16 O 2.797507 2.934133 3.864328 4.304425 3.448400 17 C 3.655177 3.283909 4.639291 4.639714 3.284602 18 H 3.791218 3.387411 3.518584 2.209856 2.152154 19 H 1.089243 2.152181 2.209888 3.518637 3.387464 20 H 2.359071 3.340755 2.701233 3.414908 3.891752 21 H 3.638331 3.890922 3.414482 2.701181 3.340455 22 H 4.651493 4.360906 5.612917 5.613340 4.361566 23 H 3.676703 2.924044 4.816155 4.816539 2.924714 6 7 8 9 10 6 H 0.000000 7 H 1.762870 0.000000 8 H 2.893171 2.313960 0.000000 9 H 2.273805 2.892741 1.762865 0.000000 10 H 3.811835 4.311451 4.936502 4.496374 0.000000 11 H 4.495713 4.936750 4.311348 3.812503 2.498796 12 C 3.271197 3.314321 2.169001 2.128992 3.381608 13 C 4.182332 3.293726 2.758674 3.783387 3.844989 14 C 3.782391 2.758445 3.293456 4.182391 3.359497 15 O 5.326644 4.630961 4.007200 4.804757 3.963128 16 O 4.803902 4.007206 4.630950 5.327210 3.144812 17 C 5.598719 4.964604 4.964619 5.599544 3.434275 18 H 4.216757 4.182909 2.499809 2.594558 4.284543 19 H 2.594426 2.499942 4.182644 4.217097 2.492537 20 H 3.682233 2.329243 3.459798 4.471333 3.983896 21 H 4.471002 3.459856 2.328916 3.682316 4.789057 22 H 6.604813 5.814691 5.814697 6.605615 4.427820 23 H 5.643007 5.346528 5.346523 5.643909 2.817662 11 12 13 14 15 11 H 0.000000 12 C 2.157529 0.000000 13 C 3.360327 2.142961 0.000000 14 C 3.845459 2.896296 1.399371 0.000000 15 O 3.145509 2.798915 1.411370 2.291440 0.000000 16 O 3.964165 3.762135 2.291415 1.411534 2.328505 17 C 3.435342 3.656655 2.304698 2.304768 1.453096 18 H 2.492581 1.089202 2.537144 3.638352 2.911959 19 H 4.284570 3.791380 3.637339 2.535424 4.448037 20 H 4.789965 3.639662 2.260519 1.073266 3.293050 21 H 3.983729 2.359652 1.073199 2.260722 2.063486 22 H 4.428860 4.652982 3.063718 3.063906 2.074620 23 H 2.818769 3.677916 2.951477 2.951457 2.083328 16 17 18 19 20 16 O 0.000000 17 C 1.453026 0.000000 18 H 4.449490 4.053524 0.000000 19 H 2.910262 4.051862 4.860170 0.000000 20 H 2.063511 3.241288 4.425132 2.413936 0.000000 21 H 3.293288 3.241430 2.414541 4.424076 2.828825 22 H 2.074570 1.097154 4.931503 4.929789 3.844384 23 H 2.083352 1.097857 4.106076 4.104660 3.922099 21 22 23 21 H 0.000000 22 H 3.844633 0.000000 23 H 3.922036 1.865076 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 -0.989672 1.356524 0.291549 2 6 0 -0.599926 0.703023 1.452898 3 6 0 -2.080655 0.772197 -0.573785 4 6 0 -2.081410 -0.770359 -0.574755 5 6 0 -0.600771 -0.704933 1.452188 6 1 0 -3.053931 1.138054 -0.181562 7 1 0 -2.018149 1.158520 -1.607902 8 1 0 -2.018647 -1.155440 -1.609327 9 1 0 -3.055304 -1.135750 -0.183618 10 1 0 -0.137867 1.247783 2.270910 11 1 0 -0.139249 -1.251012 2.269648 12 6 0 -0.991573 -1.356866 0.290439 13 6 0 0.622510 -0.699172 -0.956339 14 6 0 0.622500 0.700199 -0.955266 15 8 0 1.748981 -1.164380 -0.244574 16 8 0 1.749505 1.164125 -0.243184 17 6 0 2.404039 -0.000573 0.328086 18 1 0 -0.837590 -2.430217 0.187641 19 1 0 -0.834962 2.429952 0.190219 20 1 0 0.295587 1.415294 -1.685791 21 1 0 0.294619 -1.413531 -1.687048 22 1 0 3.449579 -0.000608 -0.004468 23 1 0 2.237761 -0.001248 1.413278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533439 1.0814141 0.9942703 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 658.6007911878 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) = -500.502788126 A.U. after 15 cycles NFock= 15 Conv=0.31D-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= 1.29D-01 1.79D-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= 1.82D-02 3.14D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.76D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.62D-07 7.30D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.06D-10 2.48D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 7.27D-13 8.84D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 7.18D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 388 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 -- -19.16436 -19.16431 -10.28708 -10.24316 -10.24262 Alpha occ. eigenvalues -- -10.18755 -10.18752 -10.18729 -10.18715 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.08262 -0.99367 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63844 -0.60796 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52749 -0.50044 -0.49132 -0.47289 Alpha occ. eigenvalues -- -0.45533 -0.44238 -0.42494 -0.41080 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38362 -0.36018 -0.35573 -0.34225 Alpha occ. eigenvalues -- -0.33178 -0.32295 -0.31905 -0.27367 -0.19920 Alpha occ. eigenvalues -- -0.18731 Alpha virt. eigenvalues -- 0.00510 0.01802 0.07794 0.10056 0.10619 Alpha virt. eigenvalues -- 0.11317 0.12914 0.13646 0.14021 0.14520 Alpha virt. eigenvalues -- 0.16555 0.17082 0.17670 0.18568 0.19373 Alpha virt. eigenvalues -- 0.20107 0.20465 0.24239 0.24287 0.24497 Alpha virt. eigenvalues -- 0.30747 0.31137 0.32556 0.35943 0.43197 Alpha virt. eigenvalues -- 0.46480 0.47450 0.49326 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53475 0.56332 0.56647 0.57232 Alpha virt. eigenvalues -- 0.58065 0.60219 0.63132 0.64816 0.65668 Alpha virt. eigenvalues -- 0.68539 0.69456 0.71990 0.73728 0.76394 Alpha virt. eigenvalues -- 0.76607 0.78926 0.80246 0.82112 0.82672 Alpha virt. eigenvalues -- 0.83232 0.83317 0.84296 0.84890 0.86848 Alpha virt. eigenvalues -- 0.86987 0.87585 0.87857 0.89255 0.92219 Alpha virt. eigenvalues -- 0.92835 0.92963 0.95236 0.96912 1.02313 Alpha virt. eigenvalues -- 1.04772 1.06963 1.10424 1.12720 1.13630 Alpha virt. eigenvalues -- 1.17155 1.20899 1.21394 1.23386 1.27720 Alpha virt. eigenvalues -- 1.30261 1.35070 1.37194 1.37798 1.40939 Alpha virt. eigenvalues -- 1.41754 1.44788 1.47903 1.55653 1.60164 Alpha virt. eigenvalues -- 1.60214 1.61097 1.65221 1.67925 1.69249 Alpha virt. eigenvalues -- 1.70466 1.71425 1.76481 1.81356 1.84069 Alpha virt. eigenvalues -- 1.84405 1.87431 1.89653 1.91117 1.91384 Alpha virt. eigenvalues -- 1.91685 1.93293 1.93760 1.95457 1.97496 Alpha virt. eigenvalues -- 1.98477 2.01524 2.02019 2.02233 2.04662 Alpha virt. eigenvalues -- 2.06392 2.08324 2.09821 2.15814 2.18577 Alpha virt. eigenvalues -- 2.19182 2.24728 2.25159 2.26398 2.28992 Alpha virt. eigenvalues -- 2.30834 2.32404 2.33481 2.36015 2.38980 Alpha virt. eigenvalues -- 2.39848 2.41652 2.41964 2.45534 2.45804 Alpha virt. eigenvalues -- 2.46401 2.47997 2.48733 2.51259 2.53068 Alpha virt. eigenvalues -- 2.55605 2.56895 2.57183 2.58731 2.59177 Alpha virt. eigenvalues -- 2.61362 2.62276 2.64053 2.69674 2.73210 Alpha virt. eigenvalues -- 2.73550 2.75777 2.76209 2.77372 2.77858 Alpha virt. eigenvalues -- 2.79956 2.84721 2.86185 2.89290 2.92138 Alpha virt. eigenvalues -- 2.96396 2.97688 3.06257 3.09975 3.11276 Alpha virt. eigenvalues -- 3.21656 3.25731 3.25766 3.28149 3.29236 Alpha virt. eigenvalues -- 3.32460 3.34406 3.38647 3.39551 3.47324 Alpha virt. eigenvalues -- 3.52773 3.68846 3.76761 4.06931 4.22721 Alpha virt. eigenvalues -- 4.25997 4.38128 4.42788 4.53419 4.54758 Alpha virt. eigenvalues -- 4.60411 4.70807 4.82272 5.07893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004482 0.521462 0.365443 -0.040398 -0.044796 -0.033592 2 C 0.521462 4.837650 -0.029290 -0.027827 0.551298 -0.006440 3 C 0.365443 -0.029290 4.977556 0.338307 -0.027807 0.372277 4 C -0.040398 -0.027827 0.338307 4.977270 -0.029311 -0.035470 5 C -0.044796 0.551298 -0.027807 -0.029311 4.837085 0.002391 6 H -0.033592 -0.006440 0.372277 -0.035470 0.002391 0.643997 7 H -0.038665 0.004203 0.366954 -0.030959 0.000784 -0.042978 8 H 0.002124 0.000785 -0.030948 0.366965 0.004199 0.005077 9 H 0.002228 0.002386 -0.035496 0.372307 -0.006434 -0.012783 10 H -0.048427 0.378925 0.004987 -0.000071 -0.048856 -0.000014 11 H 0.005781 -0.048878 -0.000072 0.004989 0.378913 0.000005 12 C -0.024670 -0.044844 -0.040440 0.365602 0.521671 0.002216 13 C -0.014127 -0.035897 -0.012424 -0.024520 -0.021766 0.000512 14 C 0.160595 -0.021911 -0.024676 -0.012392 -0.035792 0.002820 15 O -0.000135 0.002989 0.000273 0.000794 0.003011 -0.000001 16 O -0.032883 0.003019 0.000802 0.000271 0.002961 -0.000044 17 C 0.000279 -0.000282 -0.000023 -0.000022 -0.000290 0.000001 18 H 0.000251 0.006851 0.005549 -0.049698 -0.035720 -0.000125 19 H 0.372718 -0.035717 -0.049673 0.005548 0.006851 -0.001200 20 H -0.033492 0.000167 -0.003412 0.000163 0.001374 -0.000322 21 H 0.002186 0.001378 0.000169 -0.003417 0.000150 0.000024 22 H -0.000129 0.000449 0.000005 0.000005 0.000447 0.000000 23 H 0.001390 -0.000767 -0.000039 -0.000039 -0.000758 0.000002 7 8 9 10 11 12 1 C -0.038665 0.002124 0.002228 -0.048427 0.005781 -0.024670 2 C 0.004203 0.000785 0.002386 0.378925 -0.048878 -0.044844 3 C 0.366954 -0.030948 -0.035496 0.004987 -0.000072 -0.040440 4 C -0.030959 0.366965 0.372307 -0.000071 0.004989 0.365602 5 C 0.000784 0.004199 -0.006434 -0.048856 0.378913 0.521671 6 H -0.042978 0.005077 -0.012783 -0.000014 0.000005 0.002216 7 H 0.662835 -0.013834 0.005076 -0.000184 0.000016 0.002132 8 H -0.013834 0.662856 -0.042999 0.000016 -0.000184 -0.038665 9 H 0.005076 -0.042999 0.644050 0.000005 -0.000014 -0.033633 10 H -0.000184 0.000016 0.000005 0.644195 -0.007765 0.005781 11 H 0.000016 -0.000184 -0.000014 -0.007765 0.644232 -0.048431 12 C 0.002132 -0.038665 -0.033633 0.005781 -0.048431 5.004250 13 C 0.000667 -0.006933 0.002813 0.000554 0.000473 0.160380 14 C -0.006922 0.000666 0.000513 0.000469 0.000555 -0.014067 15 O -0.000006 0.000192 -0.000044 -0.000045 0.000168 -0.032797 16 O 0.000192 -0.000006 -0.000001 0.000174 -0.000045 -0.000127 17 C -0.000011 -0.000011 0.000001 -0.000266 -0.000265 0.000282 18 H -0.000183 -0.001875 -0.001196 -0.000147 -0.007881 0.372731 19 H -0.001872 -0.000183 -0.000125 -0.007880 -0.000147 0.000253 20 H 0.008104 -0.000561 0.000024 -0.000177 0.000013 0.002184 21 H -0.000560 0.008101 -0.000322 0.000013 -0.000177 -0.033405 22 H 0.000000 0.000000 0.000000 -0.000004 -0.000004 -0.000129 23 H -0.000003 -0.000003 0.000002 0.001078 0.001078 0.001384 13 14 15 16 17 18 1 C -0.014127 0.160595 -0.000135 -0.032883 0.000279 0.000251 2 C -0.035897 -0.021911 0.002989 0.003019 -0.000282 0.006851 3 C -0.012424 -0.024676 0.000273 0.000802 -0.000023 0.005549 4 C -0.024520 -0.012392 0.000794 0.000271 -0.000022 -0.049698 5 C -0.021766 -0.035792 0.003011 0.002961 -0.000290 -0.035720 6 H 0.000512 0.002820 -0.000001 -0.000044 0.000001 -0.000125 7 H 0.000667 -0.006922 -0.000006 0.000192 -0.000011 -0.000183 8 H -0.006933 0.000666 0.000192 -0.000006 -0.000011 -0.001875 9 H 0.002813 0.000513 -0.000044 -0.000001 0.000001 -0.001196 10 H 0.000554 0.000469 -0.000045 0.000174 -0.000266 -0.000147 11 H 0.000473 0.000555 0.000168 -0.000045 -0.000265 -0.007881 12 C 0.160380 -0.014067 -0.032797 -0.000127 0.000282 0.372731 13 C 4.871680 0.469840 0.222227 -0.036895 -0.051616 -0.014246 14 C 0.469840 4.871975 -0.036906 0.222155 -0.051629 0.001726 15 O 0.222227 -0.036906 8.254065 -0.040781 0.249454 0.001614 16 O -0.036895 0.222155 -0.040781 8.254245 0.249526 -0.000021 17 C -0.051616 -0.051629 0.249454 0.249526 4.552296 -0.000111 18 H -0.014246 0.001726 0.001614 -0.000021 -0.000111 0.638539 19 H 0.001736 -0.014301 -0.000021 0.001618 -0.000112 -0.000004 20 H -0.040067 0.380604 0.002067 -0.033632 0.005373 -0.000063 21 H 0.380618 -0.040087 -0.033631 0.002067 0.005376 -0.001174 22 H 0.003986 0.003995 -0.037261 -0.037274 0.366014 0.000001 23 H 0.003629 0.003619 -0.044558 -0.044561 0.372106 -0.000002 19 20 21 22 23 1 C 0.372718 -0.033492 0.002186 -0.000129 0.001390 2 C -0.035717 0.000167 0.001378 0.000449 -0.000767 3 C -0.049673 -0.003412 0.000169 0.000005 -0.000039 4 C 0.005548 0.000163 -0.003417 0.000005 -0.000039 5 C 0.006851 0.001374 0.000150 0.000447 -0.000758 6 H -0.001200 -0.000322 0.000024 0.000000 0.000002 7 H -0.001872 0.008104 -0.000560 0.000000 -0.000003 8 H -0.000183 -0.000561 0.008101 0.000000 -0.000003 9 H -0.000125 0.000024 -0.000322 0.000000 0.000002 10 H -0.007880 -0.000177 0.000013 -0.000004 0.001078 11 H -0.000147 0.000013 -0.000177 -0.000004 0.001078 12 C 0.000253 0.002184 -0.033405 -0.000129 0.001384 13 C 0.001736 -0.040067 0.380618 0.003986 0.003629 14 C -0.014301 0.380604 -0.040087 0.003995 0.003619 15 O -0.000021 0.002067 -0.033631 -0.037261 -0.044558 16 O 0.001618 -0.033632 0.002067 -0.037274 -0.044561 17 C -0.000112 0.005373 0.005376 0.366014 0.372106 18 H -0.000004 -0.000063 -0.001174 0.000001 -0.000002 19 H 0.638532 -0.001190 -0.000063 0.000001 -0.000002 20 H -0.001190 0.592178 -0.001580 0.000057 -0.000342 21 H -0.000063 -0.001580 0.592088 0.000056 -0.000342 22 H 0.000001 0.000057 0.000056 0.652131 -0.061515 23 H -0.000002 -0.000342 -0.000342 -0.061515 0.656596 Mulliken charges: 1 1 C -0.127626 2 C -0.059710 3 C -0.178022 4 C -0.178096 5 C -0.059605 6 H 0.103646 7 H 0.085213 8 H 0.085222 9 H 0.103642 10 H 0.077638 11 H 0.077639 12 C -0.127658 13 C 0.139375 14 C 0.139149 15 O -0.510668 16 O -0.510762 17 C 0.303930 18 H 0.085186 19 H 0.085231 20 H 0.122528 21 H 0.122531 22 H 0.109169 23 H 0.112047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042395 2 C 0.017928 3 C 0.010837 4 C 0.010767 5 C 0.018035 12 C -0.042472 13 C 0.261906 14 C 0.261678 15 O -0.510668 16 O -0.510762 17 C 0.525146 APT charges: 1 1 C -0.464519 2 C -0.465610 3 C -0.885116 4 C -0.885171 5 C -0.465407 6 H 0.536313 7 H 0.373712 8 H 0.373593 9 H 0.536425 10 H 0.459038 11 H 0.459096 12 C -0.464394 13 C -0.315495 14 C -0.315663 15 O -0.341056 16 O -0.341320 17 C -0.458034 18 H 0.438734 19 H 0.438713 20 H 0.451572 21 H 0.451436 22 H 0.612561 23 H 0.270593 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025807 2 C -0.006572 3 C 0.024909 4 C 0.024846 5 C -0.006311 12 C -0.025660 13 C 0.135941 14 C 0.135909 15 O -0.341056 16 O -0.341320 17 C 0.425120 Electronic spatial extent (au): = 1410.9179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4524 Y= 0.0001 Z= -0.6676 Tot= 0.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5632 YY= -66.3124 ZZ= -62.8142 XY= -0.0031 XZ= 3.8595 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -1.7492 ZZ= 1.7491 XY= -0.0031 XZ= 3.8595 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3101 YYY= 0.0044 ZZZ= -3.1571 XYY= -4.4022 XXY= -0.0101 XXZ= 2.2288 XZZ= 9.7461 YZZ= -0.0056 YYZ= -2.9920 XYZ= -0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5713 YYYY= -455.7548 ZZZZ= -374.9780 XXXY= -0.0405 XXXZ= 9.6091 YYYX= 0.0096 YYYZ= -0.0039 ZZZX= 10.5058 ZZZY= 0.0043 XXYY= -266.5289 XXZZ= -239.5375 YYZZ= -133.5064 XXYZ= -0.0021 YYXZ= 2.6794 ZZXY= 0.0017 N-N= 6.586007911878D+02 E-N=-2.482313722843D+03 KE= 4.958066469323D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 160.691 0.027 175.871 -16.428 0.028 167.672 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 0.010725446 -0.001151978 -0.018145293 2 6 -0.004724053 -0.015116986 0.013822060 3 6 -0.014241828 0.008991236 -0.000322077 4 6 -0.014239410 -0.008969077 -0.000354855 5 6 -0.004674687 0.015132371 0.013834099 6 1 0.006177469 -0.002660355 -0.003901752 7 1 0.000668040 0.000039985 0.005430152 8 1 0.000660145 -0.000049030 0.005433508 9 1 0.006176094 0.002659705 -0.003898636 10 1 0.001194554 0.000124956 -0.000523486 11 1 0.001190100 -0.000125853 -0.000530465 12 6 0.010735284 0.001169491 -0.018156834 13 6 0.004625296 -0.014859654 0.019940445 14 6 0.004624764 0.014839955 0.019949800 15 8 0.003880422 0.018067935 -0.000479279 16 8 0.003878896 -0.018074392 -0.000505682 17 6 -0.022395741 0.000022877 -0.020993178 18 1 -0.001741813 0.000266032 0.003664269 19 1 -0.001744579 -0.000293704 0.003662019 20 1 0.000030884 -0.004251699 -0.011461320 21 1 0.000035822 0.004246408 -0.011481762 22 1 0.000798025 -0.000006070 0.007562310 23 1 0.008360870 -0.000002152 -0.002544046 ------------------------------------------------------------------- Cartesian Forces: Max 0.022395741 RMS 0.009246495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015164888 RMS 0.003562335 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 --- -0.04150 0.00021 0.00189 0.00241 0.00407 Eigenvalues --- 0.01336 0.01400 0.01493 0.01571 0.02273 Eigenvalues --- 0.02364 0.02510 0.02868 0.03305 0.03471 Eigenvalues --- 0.03553 0.03984 0.04272 0.04617 0.05130 Eigenvalues --- 0.05138 0.05478 0.07109 0.07204 0.07367 Eigenvalues --- 0.07574 0.07775 0.08408 0.09211 0.09437 Eigenvalues --- 0.09545 0.10027 0.10479 0.10881 0.11688 Eigenvalues --- 0.11740 0.12640 0.14490 0.18558 0.19079 Eigenvalues --- 0.23533 0.25293 0.25728 0.26072 0.28470 Eigenvalues --- 0.29688 0.29920 0.30245 0.31297 0.31681 Eigenvalues --- 0.32043 0.32541 0.33698 0.35079 0.35089 Eigenvalues --- 0.35790 0.35867 0.37344 0.38576 0.38940 Eigenvalues --- 0.41350 0.41583 0.43707 Eigenvectors required to have negative eigenvalues: R3 R15 D67 D69 D76 1 -0.55307 -0.55245 -0.18528 0.18526 0.14131 D73 R17 D1 D47 D2 1 -0.14115 0.13196 0.12203 -0.12194 0.12060 RFO step: Lambda0=4.000571337D-03 Lambda=-1.19924499D-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)= 0.03932026 RMS(Int)= 0.00050276 Iteration 2 RMS(Cart)= 0.00049790 RMS(Int)= 0.00016626 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 0.01168 0.00000 -0.00432 -0.00446 2.61926 R2 2.85373 0.00340 0.00000 0.00528 0.00523 2.85896 R3 4.04614 0.00100 0.00000 0.18260 0.18273 4.22887 R4 2.05837 -0.00088 0.00000 -0.00170 -0.00170 2.05667 R5 2.66065 -0.01171 0.00000 0.00194 0.00164 2.66230 R6 2.05225 0.00018 0.00000 0.00089 0.00089 2.05314 R7 2.91501 0.00312 0.00000 0.01820 0.01807 2.93308 R8 2.10003 -0.00766 0.00000 -0.01893 -0.01893 2.08110 R9 2.08945 -0.00503 0.00000 -0.01145 -0.01145 2.07800 R10 2.08946 -0.00503 0.00000 -0.01145 -0.01145 2.07801 R11 2.10004 -0.00766 0.00000 -0.01893 -0.01893 2.08111 R12 2.85361 0.00340 0.00000 0.00534 0.00529 2.85890 R13 2.05229 0.00017 0.00000 0.00087 0.00087 2.05316 R14 2.62352 0.01170 0.00000 -0.00424 -0.00438 2.61915 R15 4.04961 0.00099 0.00000 0.18194 0.18206 4.23167 R16 2.05829 -0.00085 0.00000 -0.00165 -0.00165 2.05664 R17 2.64443 0.00232 0.00000 -0.02252 -0.02235 2.62208 R18 2.66710 -0.00870 0.00000 -0.03089 -0.03098 2.63613 R19 2.02805 0.00498 0.00000 0.00838 0.00838 2.03643 R20 2.66741 -0.00870 0.00000 -0.03099 -0.03107 2.63634 R21 2.02818 0.00496 0.00000 0.00832 0.00832 2.03650 R22 2.74595 -0.01516 0.00000 -0.04343 -0.04323 2.70272 R23 2.74582 -0.01516 0.00000 -0.04340 -0.04320 2.70262 R24 2.07332 -0.00153 0.00000 0.00263 0.00263 2.07595 R25 2.07465 -0.00378 0.00000 -0.00157 -0.00157 2.07308 A1 2.09437 0.00000 0.00000 0.00533 0.00549 2.09986 A2 1.70262 0.00247 0.00000 0.00326 0.00326 1.70588 A3 2.09646 -0.00073 0.00000 -0.00766 -0.00780 2.08866 A4 1.66260 0.00107 0.00000 -0.01198 -0.01214 1.65046 A5 2.01598 -0.00077 0.00000 0.00439 0.00438 2.02036 A6 1.71223 0.00003 0.00000 0.00370 0.00389 1.71612 A7 2.06019 -0.00027 0.00000 0.00496 0.00481 2.06500 A8 2.10991 -0.00013 0.00000 -0.00767 -0.00775 2.10216 A9 2.09700 0.00014 0.00000 -0.00188 -0.00199 2.09501 A10 1.96888 -0.00146 0.00000 -0.00025 -0.00045 1.96843 A11 1.87873 0.00161 0.00000 0.00266 0.00272 1.88145 A12 1.93895 -0.00144 0.00000 -0.00823 -0.00816 1.93079 A13 1.90605 0.00025 0.00000 -0.00319 -0.00306 1.90300 A14 1.92712 0.00168 0.00000 0.00948 0.00947 1.93659 A15 1.83857 -0.00054 0.00000 -0.00066 -0.00069 1.83788 A16 1.92712 0.00169 0.00000 0.00951 0.00950 1.93662 A17 1.90605 0.00024 0.00000 -0.00321 -0.00307 1.90298 A18 1.96892 -0.00147 0.00000 -0.00028 -0.00047 1.96844 A19 1.83854 -0.00055 0.00000 -0.00068 -0.00071 1.83784 A20 1.93892 -0.00144 0.00000 -0.00823 -0.00816 1.93075 A21 1.87876 0.00162 0.00000 0.00269 0.00275 1.88151 A22 2.09693 0.00014 0.00000 -0.00184 -0.00195 2.09497 A23 2.06029 -0.00026 0.00000 0.00497 0.00482 2.06511 A24 2.10991 -0.00014 0.00000 -0.00771 -0.00779 2.10213 A25 2.09465 0.00000 0.00000 0.00527 0.00542 2.10008 A26 1.66197 0.00108 0.00000 -0.01186 -0.01202 1.64995 A27 2.01607 -0.00076 0.00000 0.00437 0.00436 2.02043 A28 1.70188 0.00247 0.00000 0.00338 0.00339 1.70527 A29 2.09663 -0.00072 0.00000 -0.00771 -0.00786 2.08877 A30 1.71232 0.00002 0.00000 0.00376 0.00395 1.71627 A31 1.88227 -0.00064 0.00000 -0.00885 -0.00864 1.87363 A32 1.77889 0.00560 0.00000 0.01745 0.01735 1.79624 A33 1.53251 0.00217 0.00000 0.00149 0.00059 1.53310 A34 1.90629 -0.00308 0.00000 -0.00154 -0.00162 1.90467 A35 2.29984 -0.00325 0.00000 -0.04038 -0.04046 2.25938 A36 1.94746 0.00317 0.00000 0.04047 0.04060 1.98805 A37 1.88282 -0.00062 0.00000 -0.00889 -0.00868 1.87414 A38 1.77896 0.00560 0.00000 0.01739 0.01730 1.79626 A39 1.53356 0.00216 0.00000 0.00124 0.00034 1.53390 A40 1.90609 -0.00308 0.00000 -0.00151 -0.00159 1.90451 A41 2.29931 -0.00326 0.00000 -0.04024 -0.04033 2.25898 A42 1.94721 0.00317 0.00000 0.04051 0.04064 1.98785 A43 1.86979 0.00139 0.00000 -0.00247 -0.00247 1.86732 A44 1.86978 0.00139 0.00000 -0.00245 -0.00245 1.86733 A45 1.85873 0.00328 0.00000 0.01157 0.01148 1.87022 A46 1.88611 0.00086 0.00000 0.01927 0.01887 1.90499 A47 1.89735 0.00174 0.00000 0.01570 0.01540 1.91275 A48 1.88612 0.00087 0.00000 0.01928 0.01888 1.90500 A49 1.89747 0.00175 0.00000 0.01569 0.01539 1.91286 A50 2.03079 -0.00760 0.00000 -0.07487 -0.07478 1.95601 D1 0.61868 0.00351 0.00000 -0.01732 -0.01728 0.60140 D2 -2.71440 0.00204 0.00000 -0.04449 -0.04450 -2.75890 D3 -1.13649 0.00074 0.00000 -0.00647 -0.00627 -1.14276 D4 1.81362 -0.00073 0.00000 -0.03364 -0.03349 1.78013 D5 -2.95101 -0.00064 0.00000 -0.01078 -0.01072 -2.96173 D6 -0.00090 -0.00212 0.00000 -0.03795 -0.03794 -0.03884 D7 -0.58891 -0.00298 0.00000 0.01809 0.01801 -0.57090 D8 1.51508 -0.00249 0.00000 0.01575 0.01575 1.53084 D9 -2.76357 -0.00298 0.00000 0.01213 0.01217 -2.75140 D10 1.18893 0.00057 0.00000 0.01577 0.01557 1.20449 D11 -2.99026 0.00106 0.00000 0.01342 0.01331 -2.97695 D12 -0.98573 0.00057 0.00000 0.00980 0.00972 -0.97600 D13 2.96187 0.00100 0.00000 0.01471 0.01459 2.97647 D14 -1.21731 0.00149 0.00000 0.01236 0.01233 -1.20498 D15 0.78722 0.00100 0.00000 0.00875 0.00875 0.79597 D16 0.99919 -0.00063 0.00000 -0.00383 -0.00372 0.99547 D17 -1.00671 0.00052 0.00000 -0.00663 -0.00639 -1.01310 D18 -2.95446 -0.00342 0.00000 -0.04909 -0.04904 -3.00350 D19 -1.11693 -0.00132 0.00000 -0.00739 -0.00740 -1.12433 D20 -3.12283 -0.00017 0.00000 -0.01019 -0.01007 -3.13290 D21 1.21261 -0.00412 0.00000 -0.05265 -0.05272 1.15988 D22 3.12879 -0.00075 0.00000 -0.01007 -0.01005 3.11874 D23 1.12289 0.00039 0.00000 -0.01287 -0.01272 1.11017 D24 -0.82486 -0.00355 0.00000 -0.05533 -0.05537 -0.88024 D25 2.95147 -0.00149 0.00000 -0.02755 -0.02768 2.92378 D26 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D27 -0.00011 0.00000 0.00000 0.00008 0.00008 -0.00003 D28 -2.95186 0.00149 0.00000 0.02767 0.02780 -2.92405 D29 -2.18049 0.00169 0.00000 0.00365 0.00372 -2.17677 D30 2.08894 0.00126 0.00000 0.00097 0.00101 2.08995 D31 0.00059 0.00000 0.00000 -0.00005 -0.00005 0.00054 D32 2.01440 0.00043 0.00000 0.00264 0.00267 2.01707 D33 0.00065 0.00000 0.00000 -0.00004 -0.00004 0.00061 D34 -2.08770 -0.00126 0.00000 -0.00107 -0.00110 -2.08881 D35 0.00061 0.00000 0.00000 -0.00006 -0.00006 0.00056 D36 -2.01314 -0.00043 0.00000 -0.00273 -0.00276 -2.01590 D37 2.18170 -0.00170 0.00000 -0.00376 -0.00383 2.17787 D38 0.58787 0.00297 0.00000 -0.01802 -0.01794 0.56993 D39 -1.18878 -0.00058 0.00000 -0.01589 -0.01570 -1.20448 D40 -2.96152 -0.00100 0.00000 -0.01496 -0.01485 -2.97637 D41 2.76252 0.00298 0.00000 -0.01204 -0.01208 2.75044 D42 0.98587 -0.00058 0.00000 -0.00992 -0.00983 0.97603 D43 -0.78687 -0.00100 0.00000 -0.00898 -0.00898 -0.79586 D44 -1.51616 0.00249 0.00000 -0.01567 -0.01567 -1.53183 D45 2.99038 -0.00107 0.00000 -0.01354 -0.01343 2.97695 D46 1.21763 -0.00149 0.00000 -0.01261 -0.01258 1.20506 D47 -0.61799 -0.00351 0.00000 0.01726 0.01722 -0.60077 D48 1.13606 -0.00073 0.00000 0.00660 0.00640 1.14246 D49 2.95026 0.00065 0.00000 0.01106 0.01100 2.96126 D50 2.71493 -0.00204 0.00000 0.04438 0.04439 2.75932 D51 -1.81421 0.00073 0.00000 0.03373 0.03357 -1.78064 D52 -0.00001 0.00212 0.00000 0.03818 0.03817 0.03816 D53 1.11663 0.00132 0.00000 0.00741 0.00742 1.12406 D54 3.12251 0.00017 0.00000 0.01021 0.01009 3.13260 D55 -1.21290 0.00411 0.00000 0.05266 0.05274 -1.16016 D56 -0.99951 0.00063 0.00000 0.00386 0.00375 -0.99575 D57 1.00637 -0.00051 0.00000 0.00666 0.00642 1.01279 D58 2.95414 0.00343 0.00000 0.04912 0.04907 3.00321 D59 -3.12911 0.00076 0.00000 0.01011 0.01009 -3.11902 D60 -1.12324 -0.00039 0.00000 0.01291 0.01276 -1.11048 D61 0.82454 0.00355 0.00000 0.05536 0.05541 0.87995 D62 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00018 D63 1.92042 0.00473 0.00000 0.01509 0.01502 1.93544 D64 -1.80821 -0.00072 0.00000 0.02910 0.02874 -1.77947 D65 -1.91975 -0.00473 0.00000 -0.01518 -0.01511 -1.93487 D66 0.00047 0.00000 0.00000 -0.00008 -0.00008 0.00039 D67 2.55503 -0.00545 0.00000 0.01393 0.01364 2.56867 D68 1.80681 0.00072 0.00000 -0.02872 -0.02836 1.77845 D69 -2.55615 0.00545 0.00000 -0.01362 -0.01333 -2.56948 D70 -0.00159 0.00000 0.00000 0.00039 0.00039 -0.00120 D71 -1.89202 -0.00056 0.00000 -0.01038 -0.01046 -1.90248 D72 0.09611 0.00019 0.00000 -0.01266 -0.01257 0.08354 D73 2.77891 -0.00593 0.00000 -0.02829 -0.02840 2.75051 D74 1.89186 0.00057 0.00000 0.01045 0.01053 1.90239 D75 -0.09686 -0.00020 0.00000 0.01279 0.01270 -0.08416 D76 -2.77794 0.00593 0.00000 0.02810 0.02820 -2.74973 D77 -0.15249 -0.00081 0.00000 0.01893 0.01893 -0.13356 D78 -2.17535 -0.00389 0.00000 -0.01867 -0.01895 -2.19430 D79 1.88916 0.00385 0.00000 0.05137 0.05159 1.94075 D80 0.15276 0.00081 0.00000 -0.01898 -0.01898 0.13379 D81 2.17562 0.00390 0.00000 0.01863 0.01891 2.19452 D82 -1.88881 -0.00385 0.00000 -0.05142 -0.05164 -1.94045 Item Value Threshold Converged? Maximum Force 0.015165 0.000450 NO RMS Force 0.003562 0.000300 NO Maximum Displacement 0.191273 0.001800 NO RMS Displacement 0.039269 0.001200 NO Predicted change in Energy=-4.151406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877231 0.268423 0.033213 2 6 0 -0.502596 -0.389849 1.194021 3 6 0 -1.944311 -0.316364 -0.865799 4 6 0 -1.944996 -1.868483 -0.866826 5 6 0 -0.503359 -1.798675 1.193262 6 1 0 -2.921301 0.042979 -0.506413 7 1 0 -1.848270 0.077603 -1.887933 8 1 0 -1.848733 -2.261206 -1.889422 9 1 0 -2.922533 -2.227418 -0.508506 10 1 0 -0.026687 0.153273 2.005781 11 1 0 -0.028000 -2.343156 2.004445 12 6 0 -0.878944 -2.455402 0.031960 13 6 0 0.826424 -1.786687 -1.256068 14 6 0 0.826461 -0.399144 -1.255050 15 8 0 1.943411 -2.244374 -0.556907 16 8 0 1.943899 0.057275 -0.555554 17 6 0 2.596064 -1.093975 -0.012705 18 1 0 -0.728308 -3.529964 -0.052202 19 1 0 -0.725803 1.342993 -0.049587 20 1 0 0.473145 0.285881 -2.008227 21 1 0 0.472296 -2.470900 -2.009551 22 1 0 3.648462 -1.094016 -0.327765 23 1 0 2.492737 -1.094654 1.079445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386055 0.000000 3 C 1.512897 2.515313 0.000000 4 C 2.552755 2.917870 1.552119 0.000000 5 C 2.399665 1.408826 2.917760 2.515383 0.000000 6 H 2.126086 2.988135 1.101269 2.176409 3.482388 7 H 2.161048 3.395259 1.099632 2.199833 3.850060 8 H 3.322554 3.849893 2.199852 1.099636 3.395129 9 H 3.271994 3.483009 2.176397 1.101275 2.988684 10 H 2.151211 1.086474 3.484797 4.002409 2.167373 11 H 3.380429 2.167358 4.002305 3.484880 1.086483 12 C 2.723826 2.399694 2.552737 1.512864 1.385993 13 C 2.964484 3.117753 3.160876 2.799816 2.787057 14 C 2.237819 2.786473 2.799205 3.160799 3.117907 15 O 3.823403 3.533831 4.350520 3.918808 3.041122 16 O 2.889637 3.040768 3.918422 4.350739 3.534399 17 C 3.731221 3.399069 4.684811 4.685148 3.399615 18 H 3.802265 3.385903 3.530982 2.214602 2.144561 19 H 1.088342 2.144557 2.214595 3.530990 3.385888 20 H 2.447713 3.415125 2.740792 3.433873 3.943155 21 H 3.673962 3.942596 3.433684 2.740807 3.414938 22 H 4.740089 4.476937 5.672154 5.672491 4.477464 23 H 3.782759 3.079269 4.906843 4.907164 3.079804 6 7 8 9 10 6 H 0.000000 7 H 1.749626 0.000000 8 H 2.893507 2.338809 0.000000 9 H 2.270399 2.893093 1.749605 0.000000 10 H 3.834329 4.299406 4.931751 4.513896 0.000000 11 H 4.513230 4.931944 4.299301 3.834924 2.496431 12 C 3.271540 3.322905 2.160997 2.126108 3.380459 13 C 4.237347 3.320967 2.789762 3.848087 3.889846 14 C 3.847292 2.789626 3.320597 4.237319 3.415559 15 O 5.375868 4.641126 4.019482 4.866214 4.024595 16 O 4.865469 4.019476 4.640971 5.376262 3.233088 17 C 5.654885 4.963988 4.963941 5.655565 3.536769 18 H 4.216806 4.199853 2.498095 2.592193 4.277125 19 H 2.592092 2.498131 4.199549 4.217116 2.475628 20 H 3.719773 2.333842 3.448607 4.482909 4.047181 21 H 4.482802 3.448867 2.333576 3.719850 4.822671 22 H 6.669817 5.832741 5.832688 6.670475 4.528563 23 H 5.755082 5.387380 5.387335 5.755857 2.960222 11 12 13 14 15 11 H 0.000000 12 C 2.151141 0.000000 13 C 3.416233 2.239303 0.000000 14 C 3.890193 2.965299 1.387543 0.000000 15 O 3.233689 2.890845 1.394978 2.267124 0.000000 16 O 4.025425 3.824547 2.267082 1.395091 2.301649 17 C 3.537663 3.732447 2.270996 2.271058 1.430220 18 H 2.475629 1.088328 2.627832 3.696780 3.007582 19 H 4.277111 3.802356 3.695931 2.626349 4.500142 20 H 4.823332 3.674935 2.232955 1.077668 3.266527 21 H 4.047071 2.448235 1.077632 2.233132 2.079825 22 H 4.529451 4.741327 3.050481 3.050638 2.069548 23 H 2.961164 3.783794 2.951293 2.951284 2.073949 16 17 18 19 20 16 O 0.000000 17 C 1.430167 0.000000 18 H 4.501370 4.121535 0.000000 19 H 3.006057 4.120069 4.872959 0.000000 20 H 2.079816 3.223801 4.453112 2.528089 0.000000 21 H 3.266709 3.223927 2.528692 4.452267 2.756782 22 H 2.069515 1.098547 5.016562 5.015036 3.848467 23 H 2.073979 1.097028 4.193625 4.192355 3.939334 21 22 23 21 H 0.000000 22 H 3.848668 0.000000 23 H 3.939306 1.820973 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 -1.041318 1.361777 0.294401 2 6 0 -0.700096 0.703702 1.465578 3 6 0 -2.082137 0.776789 -0.634760 4 6 0 -2.082702 -0.775330 -0.635571 5 6 0 -0.700755 -0.705124 1.465011 6 1 0 -3.069055 1.136125 -0.303601 7 1 0 -1.956839 1.170609 -1.653778 8 1 0 -1.957124 -1.168200 -1.654925 9 1 0 -3.070094 -1.134273 -0.305384 10 1 0 -0.247699 1.246976 2.290572 11 1 0 -0.248828 -1.249454 2.289579 12 6 0 -1.042837 -1.362049 0.293513 13 6 0 0.698738 -0.693420 -0.945169 14 6 0 0.698665 0.694123 -0.944361 15 8 0 1.795237 -1.150933 -0.214186 16 8 0 1.795552 1.150716 -0.213169 17 6 0 2.431944 -0.000411 0.348338 18 1 0 -0.889786 -2.436614 0.213870 19 1 0 -0.887639 2.436344 0.215816 20 1 0 0.367060 1.379013 -1.707466 21 1 0 0.366408 -1.377768 -1.708396 22 1 0 3.492946 -0.000434 0.063595 23 1 0 2.297332 -0.000934 1.437076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383382 1.0403702 0.9659108 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 653.9566687663 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000078 0.013845 -0.000026 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) = -500.506942087 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004421151 -0.000567696 -0.006648257 2 6 -0.002823555 -0.004571071 0.004864022 3 6 -0.004655463 0.002828911 0.000149001 4 6 -0.004653304 -0.002823250 0.000140452 5 6 -0.002809210 0.004573990 0.004866425 6 1 0.001565418 -0.000623699 -0.001116101 7 1 0.000392109 -0.000005729 0.001473045 8 1 0.000389221 0.000003848 0.001473575 9 1 0.001565209 0.000622725 -0.001115264 10 1 0.000811439 -0.000015157 -0.000392266 11 1 0.000810012 0.000014653 -0.000393852 12 6 0.004435462 0.000580564 -0.006659778 13 6 0.000587788 -0.006619862 0.006666586 14 6 0.000608055 0.006606729 0.006661476 15 8 0.001751689 0.004335386 -0.000194662 16 8 0.001754262 -0.004336287 -0.000199003 17 6 -0.005732420 0.000006522 -0.006410786 18 1 -0.000916539 -0.000056688 0.001936215 19 1 -0.000914548 0.000048098 0.001932564 20 1 -0.000007168 -0.002546911 -0.004452608 21 1 0.000004004 0.002547339 -0.004461735 22 1 0.000525316 -0.000001912 0.002457119 23 1 0.002891071 -0.000000505 -0.000576167 ------------------------------------------------------------------- Cartesian Forces: Max 0.006666586 RMS 0.003136729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003744948 RMS 0.001148012 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 --- -0.04014 0.00021 0.00188 0.00248 0.00407 Eigenvalues --- 0.01336 0.01398 0.01493 0.01575 0.02271 Eigenvalues --- 0.02363 0.02510 0.02847 0.03232 0.03470 Eigenvalues --- 0.03552 0.03984 0.04265 0.04617 0.05129 Eigenvalues --- 0.05137 0.05432 0.07108 0.07208 0.07367 Eigenvalues --- 0.07571 0.07789 0.08408 0.09179 0.09435 Eigenvalues --- 0.09510 0.10005 0.10478 0.10879 0.11685 Eigenvalues --- 0.11733 0.12636 0.14488 0.18555 0.19057 Eigenvalues --- 0.23531 0.25306 0.25727 0.26066 0.28475 Eigenvalues --- 0.29688 0.29918 0.30247 0.31297 0.31682 Eigenvalues --- 0.32005 0.32541 0.33698 0.35079 0.35089 Eigenvalues --- 0.35790 0.35867 0.37433 0.38576 0.38940 Eigenvalues --- 0.41347 0.41599 0.43688 Eigenvectors required to have negative eigenvalues: R3 R15 D69 D67 D76 1 -0.55990 -0.55932 0.17849 -0.17848 0.14495 D73 R17 D1 D47 D2 1 -0.14484 0.12735 0.11987 -0.11980 0.11641 RFO step: Lambda0=5.321734694D-04 Lambda=-2.32430539D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03426001 RMS(Int)= 0.00046232 Iteration 2 RMS(Cart)= 0.00050831 RMS(Int)= 0.00009380 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61926 0.00374 0.00000 -0.00428 -0.00433 2.61494 R2 2.85896 0.00114 0.00000 0.00278 0.00277 2.86173 R3 4.22887 0.00092 0.00000 0.10794 0.10798 4.33684 R4 2.05667 -0.00023 0.00000 -0.00039 -0.00039 2.05628 R5 2.66230 -0.00345 0.00000 0.00300 0.00290 2.66520 R6 2.05314 0.00005 0.00000 0.00041 0.00041 2.05355 R7 2.93308 0.00099 0.00000 0.00979 0.00977 2.94285 R8 2.08110 -0.00196 0.00000 -0.00651 -0.00651 2.07459 R9 2.07800 -0.00134 0.00000 -0.00412 -0.00412 2.07388 R10 2.07801 -0.00134 0.00000 -0.00413 -0.00413 2.07389 R11 2.08111 -0.00196 0.00000 -0.00653 -0.00653 2.07458 R12 2.85890 0.00114 0.00000 0.00285 0.00284 2.86174 R13 2.05316 0.00005 0.00000 0.00039 0.00039 2.05355 R14 2.61915 0.00374 0.00000 -0.00414 -0.00418 2.61496 R15 4.23167 0.00091 0.00000 0.10552 0.10555 4.33722 R16 2.05664 -0.00022 0.00000 -0.00036 -0.00036 2.05628 R17 2.62208 0.00182 0.00000 -0.00942 -0.00936 2.61272 R18 2.63613 -0.00135 0.00000 -0.01112 -0.01113 2.62499 R19 2.03643 0.00150 0.00000 0.00427 0.00427 2.04070 R20 2.63634 -0.00134 0.00000 -0.01135 -0.01137 2.62497 R21 2.03650 0.00149 0.00000 0.00420 0.00420 2.04070 R22 2.70272 -0.00343 0.00000 -0.01144 -0.01140 2.69133 R23 2.70262 -0.00343 0.00000 -0.01132 -0.01128 2.69134 R24 2.07595 -0.00020 0.00000 0.00265 0.00265 2.07860 R25 2.07308 -0.00084 0.00000 0.00084 0.00084 2.07392 A1 2.09986 -0.00012 0.00000 0.00275 0.00281 2.10267 A2 1.70588 0.00109 0.00000 0.00257 0.00260 1.70848 A3 2.08866 -0.00031 0.00000 -0.00988 -0.00998 2.07868 A4 1.65046 0.00033 0.00000 -0.00886 -0.00893 1.64153 A5 2.02036 -0.00019 0.00000 0.00428 0.00431 2.02466 A6 1.71612 0.00007 0.00000 0.01362 0.01371 1.72983 A7 2.06500 -0.00010 0.00000 0.00313 0.00308 2.06807 A8 2.10216 -0.00008 0.00000 -0.00571 -0.00587 2.09630 A9 2.09501 0.00005 0.00000 -0.00308 -0.00326 2.09175 A10 1.96843 -0.00042 0.00000 0.00025 0.00017 1.96860 A11 1.88145 0.00056 0.00000 0.00269 0.00271 1.88416 A12 1.93079 -0.00055 0.00000 -0.00558 -0.00556 1.92523 A13 1.90300 0.00005 0.00000 0.00065 0.00068 1.90368 A14 1.93659 0.00053 0.00000 0.00192 0.00193 1.93852 A15 1.83788 -0.00013 0.00000 0.00021 0.00021 1.83808 A16 1.93662 0.00053 0.00000 0.00191 0.00192 1.93853 A17 1.90298 0.00005 0.00000 0.00068 0.00071 1.90369 A18 1.96844 -0.00042 0.00000 0.00022 0.00015 1.96859 A19 1.83784 -0.00013 0.00000 0.00024 0.00023 1.83807 A20 1.93075 -0.00055 0.00000 -0.00559 -0.00557 1.92519 A21 1.88151 0.00056 0.00000 0.00267 0.00270 1.88421 A22 2.09497 0.00005 0.00000 -0.00303 -0.00321 2.09176 A23 2.06511 -0.00010 0.00000 0.00303 0.00298 2.06809 A24 2.10213 -0.00009 0.00000 -0.00569 -0.00585 2.09628 A25 2.10008 -0.00012 0.00000 0.00258 0.00265 2.10272 A26 1.64995 0.00033 0.00000 -0.00848 -0.00856 1.64139 A27 2.02043 -0.00019 0.00000 0.00419 0.00421 2.02464 A28 1.70527 0.00109 0.00000 0.00307 0.00310 1.70837 A29 2.08877 -0.00031 0.00000 -0.01000 -0.01011 2.07866 A30 1.71627 0.00007 0.00000 0.01369 0.01378 1.73005 A31 1.87363 -0.00034 0.00000 -0.00484 -0.00477 1.86886 A32 1.79624 0.00234 0.00000 0.01291 0.01289 1.80913 A33 1.53310 0.00088 0.00000 0.01014 0.00978 1.54287 A34 1.90467 -0.00103 0.00000 0.00211 0.00199 1.90667 A35 2.25938 -0.00152 0.00000 -0.03920 -0.03916 2.22022 A36 1.98805 0.00121 0.00000 0.02893 0.02884 2.01689 A37 1.87414 -0.00033 0.00000 -0.00533 -0.00527 1.86887 A38 1.79626 0.00234 0.00000 0.01275 0.01273 1.80899 A39 1.53390 0.00088 0.00000 0.00936 0.00896 1.54287 A40 1.90451 -0.00103 0.00000 0.00230 0.00219 1.90669 A41 2.25898 -0.00152 0.00000 -0.03877 -0.03873 2.22025 A42 1.98785 0.00121 0.00000 0.02911 0.02905 2.01690 A43 1.86732 0.00060 0.00000 -0.00231 -0.00270 1.86462 A44 1.86733 0.00060 0.00000 -0.00233 -0.00272 1.86461 A45 1.87022 0.00084 0.00000 0.00780 0.00746 1.87767 A46 1.90499 0.00035 0.00000 0.00996 0.00989 1.91488 A47 1.91275 0.00062 0.00000 0.00465 0.00468 1.91744 A48 1.90500 0.00035 0.00000 0.00995 0.00988 1.91488 A49 1.91286 0.00062 0.00000 0.00454 0.00457 1.91743 A50 1.95601 -0.00263 0.00000 -0.03495 -0.03494 1.92107 D1 0.60140 0.00131 0.00000 -0.01121 -0.01120 0.59020 D2 -2.75890 0.00062 0.00000 -0.04060 -0.04062 -2.79951 D3 -1.14276 0.00027 0.00000 -0.00298 -0.00290 -1.14566 D4 1.78013 -0.00042 0.00000 -0.03238 -0.03232 1.74781 D5 -2.96173 -0.00041 0.00000 -0.01792 -0.01785 -2.97958 D6 -0.03884 -0.00109 0.00000 -0.04732 -0.04727 -0.08610 D7 -0.57090 -0.00114 0.00000 0.01149 0.01147 -0.55943 D8 1.53084 -0.00096 0.00000 0.01427 0.01426 1.54510 D9 -2.75140 -0.00110 0.00000 0.01310 0.01310 -2.73830 D10 1.20449 0.00032 0.00000 0.00964 0.00959 1.21409 D11 -2.97695 0.00050 0.00000 0.01242 0.01239 -2.96457 D12 -0.97600 0.00036 0.00000 0.01125 0.01122 -0.96478 D13 2.97647 0.00053 0.00000 0.02123 0.02123 2.99770 D14 -1.20498 0.00071 0.00000 0.02401 0.02402 -1.18096 D15 0.79597 0.00058 0.00000 0.02284 0.02286 0.81882 D16 0.99547 -0.00027 0.00000 -0.00282 -0.00278 0.99269 D17 -1.01310 -0.00004 0.00000 -0.00904 -0.00888 -1.02197 D18 -3.00350 -0.00164 0.00000 -0.04195 -0.04195 -3.04545 D19 -1.12433 -0.00040 0.00000 -0.00424 -0.00425 -1.12858 D20 -3.13290 -0.00018 0.00000 -0.01046 -0.01035 3.13994 D21 1.15988 -0.00177 0.00000 -0.04337 -0.04342 1.11646 D22 3.11874 -0.00029 0.00000 -0.00904 -0.00902 3.10972 D23 1.11017 -0.00006 0.00000 -0.01526 -0.01511 1.09505 D24 -0.88024 -0.00166 0.00000 -0.04817 -0.04819 -0.92842 D25 2.92378 -0.00070 0.00000 -0.02952 -0.02958 2.89420 D26 -0.00024 0.00000 0.00000 0.00030 0.00030 0.00006 D27 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00007 D28 -2.92405 0.00070 0.00000 0.02992 0.02998 -2.89408 D29 -2.17677 0.00064 0.00000 0.00548 0.00550 -2.17127 D30 2.08995 0.00047 0.00000 0.00371 0.00371 2.09366 D31 0.00054 0.00000 0.00000 -0.00026 -0.00026 0.00027 D32 2.01707 0.00017 0.00000 0.00150 0.00152 2.01859 D33 0.00061 0.00000 0.00000 -0.00027 -0.00027 0.00034 D34 -2.08881 -0.00047 0.00000 -0.00424 -0.00425 -2.09305 D35 0.00056 0.00000 0.00000 -0.00023 -0.00023 0.00033 D36 -2.01590 -0.00017 0.00000 -0.00200 -0.00201 -2.01792 D37 2.17787 -0.00064 0.00000 -0.00597 -0.00599 2.17188 D38 0.56993 0.00114 0.00000 -0.01095 -0.01093 0.55901 D39 -1.20448 -0.00032 0.00000 -0.00988 -0.00983 -1.21431 D40 -2.97637 -0.00054 0.00000 -0.02172 -0.02172 -2.99809 D41 2.75044 0.00110 0.00000 -0.01259 -0.01259 2.73785 D42 0.97603 -0.00037 0.00000 -0.01153 -0.01150 0.96454 D43 -0.79586 -0.00058 0.00000 -0.02336 -0.02338 -0.81924 D44 -1.53183 0.00096 0.00000 -0.01374 -0.01373 -1.54556 D45 2.97695 -0.00050 0.00000 -0.01268 -0.01264 2.96431 D46 1.20506 -0.00072 0.00000 -0.02451 -0.02453 1.18053 D47 -0.60077 -0.00130 0.00000 0.01064 0.01063 -0.59014 D48 1.14246 -0.00027 0.00000 0.00313 0.00305 1.14551 D49 2.96126 0.00041 0.00000 0.01843 0.01835 2.97961 D50 2.75932 -0.00062 0.00000 0.04023 0.04024 2.79956 D51 -1.78064 0.00042 0.00000 0.03272 0.03266 -1.74798 D52 0.03816 0.00110 0.00000 0.04802 0.04796 0.08612 D53 1.12406 0.00041 0.00000 0.00434 0.00435 1.12841 D54 3.13260 0.00018 0.00000 0.01062 0.01050 -3.14009 D55 -1.16016 0.00177 0.00000 0.04351 0.04356 -1.11661 D56 -0.99575 0.00027 0.00000 0.00291 0.00288 -0.99287 D57 1.01279 0.00004 0.00000 0.00919 0.00903 1.02182 D58 3.00321 0.00164 0.00000 0.04208 0.04208 3.04530 D59 -3.11902 0.00029 0.00000 0.00913 0.00910 -3.10992 D60 -1.11048 0.00007 0.00000 0.01540 0.01525 -1.09523 D61 0.87995 0.00166 0.00000 0.04830 0.04831 0.92826 D62 0.00018 0.00000 0.00000 -0.00007 -0.00006 0.00012 D63 1.93544 0.00206 0.00000 0.01315 0.01309 1.94853 D64 -1.77947 -0.00016 0.00000 0.01096 0.01090 -1.76857 D65 -1.93487 -0.00206 0.00000 -0.01361 -0.01356 -1.94843 D66 0.00039 0.00000 0.00000 -0.00040 -0.00040 -0.00002 D67 2.56867 -0.00222 0.00000 -0.00258 -0.00260 2.56607 D68 1.77845 0.00017 0.00000 -0.00970 -0.00965 1.76880 D69 -2.56948 0.00223 0.00000 0.00351 0.00351 -2.56597 D70 -0.00120 0.00000 0.00000 0.00133 0.00131 0.00011 D71 -1.90248 -0.00031 0.00000 -0.03095 -0.03093 -1.93341 D72 0.08354 0.00002 0.00000 -0.02938 -0.02927 0.05427 D73 2.75051 -0.00268 0.00000 -0.05566 -0.05597 2.69454 D74 1.90239 0.00031 0.00000 0.03103 0.03100 1.93339 D75 -0.08416 -0.00002 0.00000 0.03002 0.02992 -0.05424 D76 -2.74973 0.00268 0.00000 0.05485 0.05510 -2.69463 D77 -0.13356 -0.00015 0.00000 0.04679 0.04677 -0.08678 D78 -2.19430 -0.00122 0.00000 0.02531 0.02526 -2.16904 D79 1.94075 0.00142 0.00000 0.05926 0.05924 2.00000 D80 0.13379 0.00015 0.00000 -0.04703 -0.04701 0.08677 D81 2.19452 0.00122 0.00000 -0.02554 -0.02550 2.16903 D82 -1.94045 -0.00142 0.00000 -0.05957 -0.05956 -2.00001 Item Value Threshold Converged? Maximum Force 0.003745 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.211336 0.001800 NO RMS Displacement 0.034229 0.001200 NO Predicted change in Energy=-9.768023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909638 0.271974 0.055872 2 6 0 -0.550985 -0.388951 1.217487 3 6 0 -1.955756 -0.313729 -0.869266 4 6 0 -1.956219 -1.871018 -0.870353 5 6 0 -0.551564 -1.799312 1.216669 6 1 0 -2.939125 0.045065 -0.538401 7 1 0 -1.829833 0.081468 -1.885316 8 1 0 -1.830195 -2.264885 -1.886911 9 1 0 -2.939906 -2.229698 -0.540323 10 1 0 -0.060488 0.151239 2.022788 11 1 0 -0.061568 -2.340845 2.021370 12 6 0 -0.910694 -2.458617 0.054263 13 6 0 0.854659 -1.784353 -1.248292 14 6 0 0.855034 -0.401761 -1.247526 15 8 0 1.967645 -2.242868 -0.555046 16 8 0 1.968235 0.055414 -0.553769 17 6 0 2.640145 -1.094186 -0.048502 18 1 0 -0.769768 -3.535776 -0.008278 19 1 0 -0.767816 1.349083 -0.005465 20 1 0 0.490372 0.251831 -2.025988 21 1 0 0.489720 -2.436864 -2.027535 22 1 0 3.684998 -1.094266 -0.392262 23 1 0 2.604571 -1.094784 1.048394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383765 0.000000 3 C 1.514362 2.516660 0.000000 4 C 2.558445 2.920665 1.557289 0.000000 5 C 2.401227 1.410361 2.920588 2.516716 0.000000 6 H 2.126844 2.995785 1.097825 2.178915 3.490336 7 H 2.156679 3.388825 1.097449 2.204161 3.846247 8 H 3.325280 3.846140 2.204172 1.097453 3.388785 9 H 3.276554 3.490729 2.178920 1.097822 2.996069 10 H 2.145784 1.086693 3.488869 4.006692 2.166941 11 H 3.377755 2.166943 4.006610 3.488911 1.086691 12 C 2.730592 2.401249 2.558438 1.514368 1.383779 13 C 3.007004 3.162760 3.194500 2.837496 2.837908 14 C 2.294959 2.837842 2.837494 3.194389 3.162898 15 O 3.869937 3.594771 4.383308 3.954036 3.111612 16 O 2.949698 3.111476 3.953924 4.383230 3.594975 17 C 3.805029 3.504767 4.733399 4.733441 3.504977 18 H 3.810859 3.384210 3.539697 2.218616 2.136215 19 H 1.088136 2.136210 2.218625 3.539687 3.384194 20 H 2.508900 3.466289 2.764310 3.439155 3.975883 21 H 3.692776 3.975825 3.439424 2.764393 3.466353 22 H 4.814366 4.586100 5.714444 5.714476 4.586306 23 H 3.899076 3.237951 5.008398 5.008486 3.238188 6 7 8 9 10 6 H 0.000000 7 H 1.745289 0.000000 8 H 2.895526 2.346354 0.000000 9 H 2.274765 2.895300 1.745278 0.000000 10 H 3.854544 4.290539 4.924963 4.530943 0.000000 11 H 4.530489 4.925095 4.290509 3.854796 2.492084 12 C 3.276310 3.325480 2.156657 2.126885 3.377764 13 C 4.271243 3.330704 2.801283 3.885651 3.909472 14 C 3.885634 2.801571 3.330240 4.271190 3.440777 15 O 5.413992 4.646827 4.024667 4.907591 4.060825 16 O 4.907395 4.024801 4.646410 5.414035 3.280784 17 C 5.715430 4.973605 4.973351 5.715614 3.624188 18 H 4.220138 4.210875 2.503783 2.588129 4.268769 19 H 2.588255 2.503711 4.210612 4.220394 2.459462 20 H 3.743944 2.330701 3.426111 4.486870 4.087316 21 H 4.487144 3.426740 2.330527 3.743936 4.837987 22 H 6.722978 5.833088 5.832810 6.723130 4.627355 23 H 5.877902 5.445564 5.445393 5.878204 3.099121 11 12 13 14 15 11 H 0.000000 12 C 2.145786 0.000000 13 C 3.440908 2.295158 0.000000 14 C 3.909717 3.007176 1.382592 0.000000 15 O 3.281040 2.950024 1.389087 2.259891 0.000000 16 O 4.061219 3.870179 2.259902 1.389073 2.298282 17 C 3.624607 3.805350 2.259156 2.259144 1.424188 18 H 2.459447 1.088137 2.691446 3.741360 3.076362 19 H 4.268772 3.810848 3.741052 2.691062 4.548286 20 H 4.838152 3.692825 2.209878 1.079891 3.251081 21 H 4.087392 2.509086 1.079894 2.209867 2.095262 22 H 4.627778 4.814688 3.036416 3.036401 2.072458 23 H 3.099620 3.899413 2.968580 2.968571 2.072388 16 17 18 19 20 16 O 0.000000 17 C 1.424197 0.000000 18 H 4.548722 4.194102 0.000000 19 H 3.075743 4.193520 4.884861 0.000000 20 H 2.095254 3.216168 4.472704 2.620976 0.000000 21 H 3.251068 3.216160 2.621320 4.472534 2.688695 22 H 2.072467 1.099950 5.094444 5.093832 3.832319 23 H 2.072391 1.097473 4.296646 4.296056 3.966741 21 22 23 21 H 0.000000 22 H 3.832295 0.000000 23 H 3.966751 1.800782 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 -1.078266 1.365268 0.294856 2 6 0 -0.771000 0.705021 1.471490 3 6 0 -2.082464 0.778832 -0.675181 4 6 0 -2.082521 -0.778457 -0.675481 5 6 0 -0.771219 -0.705340 1.471376 6 1 0 -3.079540 1.137546 -0.388159 7 1 0 -1.911978 1.173545 -1.684899 8 1 0 -1.911732 -1.172808 -1.685294 9 1 0 -3.079715 -1.137218 -0.388935 10 1 0 -0.316592 1.245743 2.297343 11 1 0 -0.317037 -1.246341 2.297169 12 6 0 -1.078624 -1.365325 0.294615 13 6 0 0.742261 -0.691276 -0.929228 14 6 0 0.742285 0.691316 -0.929162 15 8 0 1.823721 -1.149159 -0.187371 16 8 0 1.823727 1.149123 -0.187258 17 6 0 2.472981 -0.000051 0.347723 18 1 0 -0.934832 -2.442480 0.238903 19 1 0 -0.934126 2.442381 0.239271 20 1 0 0.412133 1.344422 -1.723275 21 1 0 0.412166 -1.344274 -1.723458 22 1 0 3.531968 -0.000043 0.050341 23 1 0 2.389103 -0.000102 1.441986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292431 1.0121285 0.9435879 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 650.2871086964 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000189 0.008418 -0.000075 Ang= 0.96 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) = -500.507972466 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489985 0.000005351 -0.000887911 2 6 -0.000386773 -0.000423428 0.000561701 3 6 -0.000478813 0.000105557 0.000190210 4 6 -0.000469936 -0.000106516 0.000189312 5 6 -0.000390050 0.000416622 0.000547502 6 1 -0.000048504 0.000022060 -0.000072521 7 1 0.000086717 -0.000017038 0.000020563 8 1 0.000084983 0.000017833 0.000020382 9 1 -0.000048986 -0.000022238 -0.000070138 10 1 -0.000032620 -0.000000646 0.000050895 11 1 -0.000031129 0.000000479 0.000050951 12 6 0.000488660 0.000005468 -0.000875225 13 6 -0.000618522 -0.001142031 0.000471869 14 6 -0.000634982 0.001137216 0.000484556 15 8 0.000622321 0.000159404 0.000069034 16 8 0.000638205 -0.000161465 0.000069216 17 6 0.000481511 0.000002400 0.000056351 18 1 -0.000202531 -0.000043018 0.000249921 19 1 -0.000207808 0.000044297 0.000253460 20 1 0.000209486 -0.000250417 -0.000488750 21 1 0.000206852 0.000249395 -0.000483647 22 1 0.000061554 0.000000572 -0.000218285 23 1 0.000180380 0.000000143 -0.000189448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142031 RMS 0.000377587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791696 RMS 0.000229588 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 0.00247 0.00407 Eigenvalues --- 0.01336 0.01419 0.01493 0.01590 0.02270 Eigenvalues --- 0.02363 0.02510 0.02804 0.03157 0.03469 Eigenvalues --- 0.03552 0.03984 0.04260 0.04615 0.05129 Eigenvalues --- 0.05136 0.05410 0.07104 0.07187 0.07366 Eigenvalues --- 0.07476 0.07815 0.08406 0.09139 0.09431 Eigenvalues --- 0.09472 0.09975 0.10478 0.10874 0.11674 Eigenvalues --- 0.11712 0.12628 0.14482 0.18549 0.18976 Eigenvalues --- 0.23522 0.25300 0.25726 0.26048 0.28474 Eigenvalues --- 0.29685 0.29903 0.30247 0.31296 0.31680 Eigenvalues --- 0.31954 0.32539 0.33696 0.35079 0.35089 Eigenvalues --- 0.35790 0.35866 0.37423 0.38576 0.38925 Eigenvalues --- 0.41343 0.41594 0.43674 Eigenvectors required to have negative eigenvalues: R3 R15 D69 D67 D73 1 -0.56256 -0.56248 0.17351 -0.17332 -0.15325 D76 R17 D47 D1 D38 1 0.15311 0.12484 -0.11799 0.11793 0.11224 RFO step: Lambda0=5.909571651D-06 Lambda=-1.70750968D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02247659 RMS(Int)= 0.00040807 Iteration 2 RMS(Cart)= 0.00049000 RMS(Int)= 0.00009914 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61494 0.00048 0.00000 -0.00023 -0.00025 2.61469 R2 2.86173 0.00018 0.00000 0.00066 0.00068 2.86241 R3 4.33684 0.00051 0.00000 0.01856 0.01856 4.35540 R4 2.05628 0.00000 0.00000 0.00014 0.00014 2.05642 R5 2.66520 -0.00027 0.00000 0.00064 0.00060 2.66580 R6 2.05355 0.00002 0.00000 0.00001 0.00001 2.05356 R7 2.94285 0.00000 0.00000 0.00063 0.00069 2.94354 R8 2.07459 0.00003 0.00000 0.00011 0.00011 2.07470 R9 2.07388 -0.00001 0.00000 0.00006 0.00006 2.07394 R10 2.07389 -0.00001 0.00000 0.00007 0.00007 2.07395 R11 2.07458 0.00003 0.00000 0.00014 0.00014 2.07472 R12 2.86174 0.00017 0.00000 0.00058 0.00060 2.86234 R13 2.05355 0.00002 0.00000 0.00002 0.00002 2.05357 R14 2.61496 0.00046 0.00000 -0.00038 -0.00040 2.61456 R15 4.33722 0.00050 0.00000 0.02044 0.02043 4.35765 R16 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R17 2.61272 0.00079 0.00000 0.00044 0.00044 2.61316 R18 2.62499 0.00070 0.00000 0.00059 0.00060 2.62559 R19 2.04070 0.00013 0.00000 0.00078 0.00078 2.04148 R20 2.62497 0.00071 0.00000 0.00086 0.00087 2.62584 R21 2.04070 0.00013 0.00000 0.00083 0.00083 2.04153 R22 2.69133 0.00006 0.00000 0.00000 -0.00002 2.69131 R23 2.69134 0.00006 0.00000 -0.00016 -0.00017 2.69117 R24 2.07860 0.00013 0.00000 0.00190 0.00190 2.08050 R25 2.07392 -0.00019 0.00000 -0.00022 -0.00022 2.07371 A1 2.10267 -0.00012 0.00000 0.00005 0.00004 2.10271 A2 1.70848 0.00033 0.00000 0.00028 0.00031 1.70879 A3 2.07868 -0.00001 0.00000 -0.00180 -0.00183 2.07684 A4 1.64153 -0.00003 0.00000 -0.00096 -0.00099 1.64054 A5 2.02466 0.00000 0.00000 -0.00019 -0.00016 2.02450 A6 1.72983 -0.00001 0.00000 0.00549 0.00549 1.73532 A7 2.06807 -0.00001 0.00000 0.00054 0.00056 2.06863 A8 2.09630 0.00003 0.00000 0.00032 0.00031 2.09661 A9 2.09175 -0.00003 0.00000 -0.00042 -0.00043 2.09132 A10 1.96860 0.00000 0.00000 0.00037 0.00036 1.96896 A11 1.88416 0.00006 0.00000 0.00077 0.00077 1.88493 A12 1.92523 -0.00006 0.00000 -0.00129 -0.00129 1.92394 A13 1.90368 -0.00002 0.00000 0.00125 0.00125 1.90493 A14 1.93852 0.00002 0.00000 -0.00102 -0.00102 1.93750 A15 1.83808 0.00000 0.00000 -0.00001 -0.00001 1.83808 A16 1.93853 0.00002 0.00000 -0.00100 -0.00099 1.93754 A17 1.90369 -0.00002 0.00000 0.00121 0.00121 1.90489 A18 1.96859 0.00001 0.00000 0.00039 0.00038 1.96897 A19 1.83807 0.00000 0.00000 -0.00006 -0.00006 1.83801 A20 1.92519 -0.00006 0.00000 -0.00126 -0.00126 1.92393 A21 1.88421 0.00006 0.00000 0.00079 0.00079 1.88500 A22 2.09176 -0.00003 0.00000 -0.00046 -0.00047 2.09129 A23 2.06809 0.00000 0.00000 0.00066 0.00068 2.06877 A24 2.09628 0.00003 0.00000 0.00027 0.00026 2.09655 A25 2.10272 -0.00012 0.00000 0.00025 0.00024 2.10297 A26 1.64139 -0.00003 0.00000 -0.00129 -0.00133 1.64006 A27 2.02464 0.00000 0.00000 -0.00011 -0.00008 2.02456 A28 1.70837 0.00034 0.00000 -0.00013 -0.00010 1.70827 A29 2.07866 -0.00001 0.00000 -0.00172 -0.00175 2.07691 A30 1.73005 -0.00002 0.00000 0.00537 0.00538 1.73543 A31 1.86886 -0.00011 0.00000 -0.00133 -0.00132 1.86754 A32 1.80913 0.00078 0.00000 0.00218 0.00228 1.81141 A33 1.54287 -0.00003 0.00000 0.00268 0.00265 1.54552 A34 1.90667 -0.00028 0.00000 0.00036 0.00019 1.90685 A35 2.22022 -0.00005 0.00000 -0.00565 -0.00559 2.21463 A36 2.01689 0.00004 0.00000 0.00346 0.00355 2.02044 A37 1.86887 -0.00011 0.00000 -0.00079 -0.00078 1.86809 A38 1.80899 0.00078 0.00000 0.00230 0.00240 1.81140 A39 1.54287 -0.00003 0.00000 0.00341 0.00338 1.54624 A40 1.90669 -0.00029 0.00000 0.00017 0.00000 1.90669 A41 2.22025 -0.00005 0.00000 -0.00605 -0.00600 2.21425 A42 2.01690 0.00004 0.00000 0.00326 0.00334 2.02024 A43 1.86462 0.00037 0.00000 0.00216 0.00147 1.86610 A44 1.86461 0.00037 0.00000 0.00218 0.00150 1.86612 A45 1.87767 -0.00016 0.00000 0.00149 0.00096 1.87864 A46 1.91488 -0.00001 0.00000 0.00084 0.00097 1.91584 A47 1.91744 0.00009 0.00000 -0.00167 -0.00153 1.91591 A48 1.91488 -0.00001 0.00000 0.00085 0.00098 1.91586 A49 1.91743 0.00009 0.00000 -0.00153 -0.00139 1.91604 A50 1.92107 0.00000 0.00000 0.00004 0.00004 1.92110 D1 0.59020 0.00023 0.00000 -0.00195 -0.00195 0.58825 D2 -2.79951 0.00020 0.00000 -0.00003 -0.00004 -2.79956 D3 -1.14566 0.00008 0.00000 -0.00100 -0.00097 -1.14663 D4 1.74781 0.00005 0.00000 0.00092 0.00093 1.74874 D5 -2.97958 -0.00010 0.00000 -0.00713 -0.00711 -2.98668 D6 -0.08610 -0.00013 0.00000 -0.00521 -0.00520 -0.09131 D7 -0.55943 -0.00021 0.00000 0.00173 0.00173 -0.55770 D8 1.54510 -0.00019 0.00000 0.00405 0.00405 1.54915 D9 -2.73830 -0.00019 0.00000 0.00379 0.00379 -2.73451 D10 1.21409 0.00014 0.00000 0.00148 0.00149 1.21558 D11 -2.96457 0.00016 0.00000 0.00380 0.00381 -2.96076 D12 -0.96478 0.00016 0.00000 0.00354 0.00355 -0.96123 D13 2.99770 0.00011 0.00000 0.00713 0.00714 3.00484 D14 -1.18096 0.00013 0.00000 0.00946 0.00946 -1.17150 D15 0.81882 0.00013 0.00000 0.00920 0.00920 0.82802 D16 0.99269 -0.00011 0.00000 -0.00052 -0.00055 0.99214 D17 -1.02197 -0.00010 0.00000 -0.00144 -0.00132 -1.02329 D18 -3.04545 -0.00020 0.00000 -0.00588 -0.00586 -3.05131 D19 -1.12858 -0.00003 0.00000 -0.00042 -0.00044 -1.12902 D20 3.13994 -0.00002 0.00000 -0.00133 -0.00121 3.13873 D21 1.11646 -0.00012 0.00000 -0.00577 -0.00575 1.11071 D22 3.10972 -0.00003 0.00000 -0.00090 -0.00095 3.10877 D23 1.09505 -0.00001 0.00000 -0.00182 -0.00171 1.09334 D24 -0.92842 -0.00012 0.00000 -0.00626 -0.00626 -0.93468 D25 2.89420 -0.00002 0.00000 0.00198 0.00196 2.89617 D26 0.00006 0.00000 0.00000 -0.00021 -0.00021 -0.00015 D27 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00002 D28 -2.89408 0.00002 0.00000 -0.00222 -0.00221 -2.89629 D29 -2.17127 0.00007 0.00000 0.00268 0.00267 -2.16860 D30 2.09366 0.00007 0.00000 0.00260 0.00260 2.09626 D31 0.00027 0.00000 0.00000 0.00053 0.00053 0.00080 D32 2.01859 0.00000 0.00000 0.00061 0.00061 2.01920 D33 0.00034 0.00000 0.00000 0.00054 0.00054 0.00088 D34 -2.09305 -0.00007 0.00000 -0.00154 -0.00153 -2.09458 D35 0.00033 0.00000 0.00000 0.00046 0.00046 0.00079 D36 -2.01792 0.00000 0.00000 0.00039 0.00038 -2.01753 D37 2.17188 -0.00007 0.00000 -0.00169 -0.00169 2.17019 D38 0.55901 0.00021 0.00000 -0.00266 -0.00266 0.55635 D39 -1.21431 -0.00014 0.00000 -0.00176 -0.00177 -1.21608 D40 -2.99809 -0.00011 0.00000 -0.00713 -0.00713 -3.00522 D41 2.73785 0.00019 0.00000 -0.00466 -0.00466 2.73320 D42 0.96454 -0.00016 0.00000 -0.00376 -0.00376 0.96077 D43 -0.81924 -0.00013 0.00000 -0.00913 -0.00913 -0.82837 D44 -1.54556 0.00019 0.00000 -0.00495 -0.00495 -1.55051 D45 2.96431 -0.00016 0.00000 -0.00406 -0.00406 2.96025 D46 1.18053 -0.00013 0.00000 -0.00942 -0.00942 1.17110 D47 -0.59014 -0.00022 0.00000 0.00252 0.00252 -0.58762 D48 1.14551 -0.00008 0.00000 0.00097 0.00094 1.14644 D49 2.97961 0.00010 0.00000 0.00673 0.00671 2.98632 D50 2.79956 -0.00020 0.00000 0.00044 0.00045 2.80001 D51 -1.74798 -0.00005 0.00000 -0.00111 -0.00113 -1.74911 D52 0.08612 0.00013 0.00000 0.00465 0.00464 0.09077 D53 1.12841 0.00003 0.00000 0.00008 0.00011 1.12851 D54 -3.14009 0.00002 0.00000 0.00093 0.00081 -3.13928 D55 -1.11661 0.00012 0.00000 0.00539 0.00537 -1.11124 D56 -0.99287 0.00011 0.00000 0.00011 0.00015 -0.99273 D57 1.02182 0.00009 0.00000 0.00097 0.00085 1.02266 D58 3.04530 0.00020 0.00000 0.00542 0.00541 3.05070 D59 -3.10992 0.00003 0.00000 0.00056 0.00060 -3.10931 D60 -1.09523 0.00002 0.00000 0.00141 0.00130 -1.09392 D61 0.92826 0.00012 0.00000 0.00587 0.00587 0.93412 D62 0.00012 0.00000 0.00000 0.00023 0.00023 0.00035 D63 1.94853 0.00071 0.00000 0.00259 0.00262 1.95116 D64 -1.76857 0.00016 0.00000 -0.00086 -0.00085 -1.76942 D65 -1.94843 -0.00071 0.00000 -0.00181 -0.00185 -1.95027 D66 -0.00002 0.00000 0.00000 0.00055 0.00055 0.00053 D67 2.56607 -0.00056 0.00000 -0.00289 -0.00292 2.56315 D68 1.76880 -0.00016 0.00000 0.00008 0.00007 1.76887 D69 -2.56597 0.00056 0.00000 0.00244 0.00247 -2.56350 D70 0.00011 0.00000 0.00000 -0.00100 -0.00100 -0.00089 D71 -1.93341 -0.00019 0.00000 -0.03845 -0.03844 -1.97185 D72 0.05427 -0.00006 0.00000 -0.03875 -0.03875 0.01552 D73 2.69454 -0.00056 0.00000 -0.04360 -0.04365 2.65090 D74 1.93339 0.00019 0.00000 0.03818 0.03817 1.97156 D75 -0.05424 0.00005 0.00000 0.03787 0.03788 -0.01636 D76 -2.69463 0.00056 0.00000 0.04415 0.04420 -2.65043 D77 -0.08678 0.00009 0.00000 0.06145 0.06145 -0.02534 D78 -2.16904 0.00020 0.00000 0.05908 0.05916 -2.10988 D79 2.00000 0.00015 0.00000 0.05955 0.05947 2.05946 D80 0.08677 -0.00009 0.00000 -0.06113 -0.06112 0.02565 D81 2.16903 -0.00020 0.00000 -0.05876 -0.05883 2.11019 D82 -2.00001 -0.00015 0.00000 -0.05914 -0.05905 -2.05906 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.167323 0.001800 NO RMS Displacement 0.022440 0.001200 NO Predicted change in Energy=-8.526645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922055 0.272689 0.061496 2 6 0 -0.572884 -0.388904 1.225461 3 6 0 -1.959395 -0.313516 -0.873746 4 6 0 -1.959909 -1.871170 -0.874998 5 6 0 -0.573684 -1.799584 1.224643 6 1 0 -2.946153 0.046603 -0.554413 7 1 0 -1.821443 0.080751 -1.888631 8 1 0 -1.821418 -2.263933 -1.890399 9 1 0 -2.947205 -2.231117 -0.557103 10 1 0 -0.090211 0.150806 2.035802 11 1 0 -0.091634 -2.340753 2.034387 12 6 0 -0.923736 -2.459562 0.060102 13 6 0 0.861178 -1.784499 -1.234451 14 6 0 0.861185 -0.401675 -1.233610 15 8 0 1.970179 -2.243108 -0.534282 16 8 0 1.970732 0.055903 -0.533371 17 6 0 2.669563 -1.093911 -0.066846 18 1 0 -0.787500 -3.537715 0.003408 19 1 0 -0.784923 1.350802 0.006125 20 1 0 0.501659 0.246960 -2.019187 21 1 0 0.501056 -2.432487 -2.020254 22 1 0 3.695307 -1.093995 -0.466782 23 1 0 2.693114 -1.094423 1.030259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383633 0.000000 3 C 1.514724 2.516896 0.000000 4 C 2.559355 2.921110 1.557655 0.000000 5 C 2.401789 1.410681 2.920930 2.516989 0.000000 6 H 2.127777 2.998337 1.097885 2.180208 3.493144 7 H 2.156093 3.387779 1.097483 2.203774 3.845131 8 H 3.324636 3.844887 2.203803 1.097488 3.387616 9 H 3.279168 3.494093 2.180189 1.097894 2.999073 10 H 2.145857 1.086697 3.489257 4.007108 2.166967 11 H 3.378162 2.166952 4.006927 3.489339 1.086703 12 C 2.732252 2.401829 2.559331 1.514686 1.383568 13 C 3.015198 3.171022 3.201489 2.845216 2.847138 14 C 2.304780 2.846708 2.844810 3.201029 3.171121 15 O 3.879330 3.605820 4.390912 3.962325 3.124383 16 O 2.961263 3.124312 3.962099 4.390930 3.606591 17 C 3.844969 3.560977 4.763125 4.763324 3.561541 18 H 3.813222 3.384448 3.540932 2.218899 2.135001 19 H 1.088208 2.135021 2.218899 3.540914 3.384426 20 H 2.521283 3.476594 2.771814 3.443103 3.983357 21 H 3.698231 3.982995 3.443594 2.771829 3.476347 22 H 4.844268 4.645243 5.722798 5.722946 4.645757 23 H 3.984588 3.347029 5.087326 5.087629 3.347687 6 7 8 9 10 6 H 0.000000 7 H 1.745358 0.000000 8 H 2.896285 2.344685 0.000000 9 H 2.277722 2.895693 1.745323 0.000000 10 H 3.857004 4.289900 4.923727 4.534217 0.000000 11 H 4.533171 4.924022 4.289755 3.857736 2.491560 12 C 3.278515 3.325151 2.156051 2.127805 3.378191 13 C 4.279154 3.332201 2.802935 3.893847 3.917282 14 C 3.893338 2.803262 3.331026 4.278826 3.449557 15 O 5.423421 4.648761 4.026871 4.917451 4.072022 16 O 4.916939 4.027150 4.647963 5.423756 3.295018 17 C 5.751066 4.986769 4.986302 5.751667 3.686029 18 H 4.221171 4.212143 2.505596 2.585671 4.268727 19 H 2.585741 2.505495 4.211583 4.221710 2.458089 20 H 3.751415 2.332697 3.423136 4.491460 4.099084 21 H 4.491974 3.424572 2.332200 3.751248 4.845058 22 H 6.739260 5.816890 5.816329 6.739745 4.705593 23 H 5.967785 5.502924 5.502635 5.968667 3.210703 11 12 13 14 15 11 H 0.000000 12 C 2.145766 0.000000 13 C 3.450010 2.305970 0.000000 14 C 3.917614 3.015714 1.382824 0.000000 15 O 3.295250 2.962244 1.389403 2.260487 0.000000 16 O 4.073168 3.880428 2.260465 1.389535 2.299011 17 C 3.687005 3.846156 2.260634 2.260699 1.424179 18 H 2.458012 1.088205 2.706326 3.752749 3.093528 19 H 4.268732 3.813273 3.752171 2.705141 4.560571 20 H 4.845588 3.698710 2.207236 1.080332 3.249912 21 H 4.098758 2.521636 1.080307 2.207419 2.098165 22 H 4.706503 4.845403 3.016354 3.016551 2.073905 23 H 3.211921 3.985776 2.993510 2.993487 2.071207 16 17 18 19 20 16 O 0.000000 17 C 1.424107 0.000000 18 H 4.561806 4.234194 0.000000 19 H 3.092160 4.232661 4.888519 0.000000 20 H 2.098172 3.210822 4.480691 2.641145 0.000000 21 H 3.250054 3.210920 2.641423 4.480316 2.679447 22 H 2.073850 1.100953 5.127222 5.125732 3.795722 23 H 2.071237 1.097358 4.374789 4.373181 3.987593 21 22 23 21 H 0.000000 22 H 3.795797 0.000000 23 H 3.987626 1.801532 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 -1.089304 1.366017 0.293472 2 6 0 -0.793622 0.704680 1.472305 3 6 0 -2.082766 0.779525 -0.688083 4 6 0 -2.083070 -0.778130 -0.689057 5 6 0 -0.794246 -0.706001 1.471722 6 1 0 -3.083121 1.139599 -0.414244 7 1 0 -1.898620 1.173615 -1.695679 8 1 0 -1.898285 -1.171069 -1.696992 9 1 0 -3.083826 -1.138122 -0.416539 10 1 0 -0.348536 1.244593 2.303751 11 1 0 -0.349649 -1.246966 2.302754 12 6 0 -1.090652 -1.366235 0.292530 13 6 0 0.751487 -0.691225 -0.919237 14 6 0 0.751320 0.691599 -0.918664 15 8 0 1.827379 -1.149584 -0.169034 16 8 0 1.827666 1.149426 -0.168542 17 6 0 2.504560 -0.000226 0.329651 18 1 0 -0.951863 -2.444385 0.242328 19 1 0 -0.949890 2.444133 0.244218 20 1 0 0.428005 1.340047 -1.719974 21 1 0 0.427713 -1.339400 -1.720551 22 1 0 3.547508 -0.000275 -0.022994 23 1 0 2.477953 -0.000528 1.426686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302834 1.0030228 0.9351066 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 649.0409937433 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000158 0.002140 0.000058 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) = -500.508086979 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 -0.000055590 0.000016454 0.000083768 2 6 -0.000111097 0.000059534 -0.000095172 3 6 0.000061362 -0.000066786 -0.000031055 4 6 0.000046524 0.000067788 -0.000029182 5 6 -0.000109459 -0.000052236 -0.000076225 6 1 0.000038986 -0.000016158 0.000013608 7 1 -0.000023666 -0.000013448 0.000011503 8 1 -0.000023060 0.000013178 0.000011851 9 1 0.000040536 0.000016290 0.000012312 10 1 -0.000001298 0.000016641 -0.000019307 11 1 -0.000003231 -0.000016614 -0.000019009 12 6 -0.000038657 -0.000022585 0.000059972 13 6 0.000051756 0.000168186 -0.000036993 14 6 0.000097058 -0.000167746 -0.000063238 15 8 -0.000039006 0.000147853 0.000137286 16 8 -0.000065652 -0.000143767 0.000138021 17 6 0.000043665 -0.000006306 0.000297423 18 1 0.000001829 0.000011381 -0.000034274 19 1 0.000007893 -0.000012962 -0.000038214 20 1 -0.000043040 0.000072646 0.000095562 21 1 -0.000035120 -0.000070989 0.000087647 22 1 -0.000000091 -0.000000530 -0.000163744 23 1 0.000159358 0.000000177 -0.000342540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342540 RMS 0.000088351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338605 RMS 0.000067728 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 0.00089 0.00188 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01590 0.02274 Eigenvalues --- 0.02362 0.02510 0.02791 0.03170 0.03469 Eigenvalues --- 0.03552 0.03984 0.04262 0.04615 0.05128 Eigenvalues --- 0.05133 0.05420 0.07103 0.07152 0.07366 Eigenvalues --- 0.07439 0.07817 0.08406 0.09130 0.09426 Eigenvalues --- 0.09470 0.09963 0.10477 0.10872 0.11675 Eigenvalues --- 0.11714 0.12623 0.14481 0.18546 0.18949 Eigenvalues --- 0.23496 0.25299 0.25726 0.26023 0.28474 Eigenvalues --- 0.29675 0.29867 0.30246 0.31296 0.31678 Eigenvalues --- 0.31945 0.32523 0.33678 0.35079 0.35089 Eigenvalues --- 0.35790 0.35866 0.37403 0.38575 0.38921 Eigenvalues --- 0.41341 0.41581 0.43666 Eigenvectors required to have negative eigenvalues: R3 R15 D69 D67 D73 1 -0.56247 -0.56224 0.17318 -0.17299 -0.15186 D76 R17 D47 D1 D38 1 0.15179 0.12492 -0.11789 0.11786 0.11214 RFO step: Lambda0=1.513209231D-07 Lambda=-1.31823670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03612766 RMS(Int)= 0.00144910 Iteration 2 RMS(Cart)= 0.00174750 RMS(Int)= 0.00040347 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00040347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61469 -0.00014 0.00000 -0.00052 -0.00059 2.61410 R2 2.86241 -0.00005 0.00000 -0.00048 -0.00039 2.86202 R3 4.35540 0.00004 0.00000 0.00661 0.00657 4.36197 R4 2.05642 -0.00001 0.00000 0.00005 0.00005 2.05646 R5 2.66580 0.00005 0.00000 -0.00017 -0.00030 2.66550 R6 2.05356 -0.00001 0.00000 -0.00025 -0.00025 2.05331 R7 2.94354 -0.00010 0.00000 -0.00079 -0.00055 2.94299 R8 2.07470 -0.00004 0.00000 -0.00011 -0.00011 2.07459 R9 2.07394 -0.00002 0.00000 0.00012 0.00012 2.07406 R10 2.07395 -0.00002 0.00000 0.00001 0.00001 2.07396 R11 2.07472 -0.00004 0.00000 -0.00026 -0.00026 2.07446 R12 2.86234 -0.00004 0.00000 0.00022 0.00031 2.86266 R13 2.05357 -0.00001 0.00000 -0.00033 -0.00033 2.05324 R14 2.61456 -0.00012 0.00000 0.00053 0.00047 2.61503 R15 4.35765 0.00003 0.00000 -0.01207 -0.01210 4.34555 R16 2.05641 -0.00001 0.00000 0.00011 0.00011 2.05652 R17 2.61316 -0.00007 0.00000 -0.00003 -0.00006 2.61310 R18 2.62559 0.00006 0.00000 0.00105 0.00111 2.62671 R19 2.04148 -0.00001 0.00000 0.00071 0.00071 2.04219 R20 2.62584 0.00004 0.00000 -0.00123 -0.00123 2.62461 R21 2.04153 -0.00001 0.00000 0.00030 0.00030 2.04183 R22 2.69131 -0.00009 0.00000 -0.00301 -0.00306 2.68825 R23 2.69117 -0.00008 0.00000 -0.00172 -0.00181 2.68936 R24 2.08050 0.00006 0.00000 0.00366 0.00366 2.08416 R25 2.07371 -0.00034 0.00000 -0.00223 -0.00223 2.07148 A1 2.10271 -0.00002 0.00000 0.00170 0.00167 2.10438 A2 1.70879 0.00007 0.00000 -0.00451 -0.00441 1.70437 A3 2.07684 0.00002 0.00000 0.00032 0.00023 2.07707 A4 1.64054 -0.00006 0.00000 -0.00028 -0.00041 1.64012 A5 2.02450 0.00000 0.00000 -0.00056 -0.00044 2.02406 A6 1.73532 -0.00001 0.00000 0.00147 0.00149 1.73682 A7 2.06863 0.00001 0.00000 0.00043 0.00050 2.06913 A8 2.09661 -0.00003 0.00000 0.00013 0.00009 2.09670 A9 2.09132 0.00002 0.00000 0.00028 0.00023 2.09155 A10 1.96896 0.00002 0.00000 0.00002 -0.00003 1.96893 A11 1.88493 -0.00002 0.00000 0.00042 0.00043 1.88536 A12 1.92394 0.00002 0.00000 -0.00024 -0.00023 1.92372 A13 1.90493 0.00000 0.00000 0.00011 0.00010 1.90502 A14 1.93750 -0.00001 0.00000 0.00010 0.00014 1.93764 A15 1.83808 0.00000 0.00000 -0.00042 -0.00042 1.83765 A16 1.93754 -0.00001 0.00000 -0.00020 -0.00017 1.93737 A17 1.90489 0.00000 0.00000 0.00042 0.00041 1.90530 A18 1.96897 0.00001 0.00000 -0.00001 -0.00005 1.96892 A19 1.83801 0.00000 0.00000 0.00023 0.00022 1.83823 A20 1.92393 0.00002 0.00000 -0.00007 -0.00006 1.92387 A21 1.88500 -0.00002 0.00000 -0.00034 -0.00033 1.88467 A22 2.09129 0.00002 0.00000 0.00058 0.00053 2.09182 A23 2.06877 0.00000 0.00000 -0.00075 -0.00068 2.06808 A24 2.09655 -0.00003 0.00000 0.00066 0.00063 2.09717 A25 2.10297 -0.00002 0.00000 -0.00061 -0.00064 2.10232 A26 1.64006 -0.00006 0.00000 0.00378 0.00365 1.64371 A27 2.02456 0.00000 0.00000 -0.00110 -0.00099 2.02357 A28 1.70827 0.00007 0.00000 -0.00014 -0.00004 1.70823 A29 2.07691 0.00002 0.00000 -0.00027 -0.00036 2.07655 A30 1.73543 0.00000 0.00000 0.00113 0.00115 1.73658 A31 1.86754 0.00000 0.00000 0.00243 0.00244 1.86998 A32 1.81141 0.00019 0.00000 -0.00514 -0.00470 1.80671 A33 1.54552 -0.00013 0.00000 0.00170 0.00161 1.54713 A34 1.90685 -0.00006 0.00000 -0.00130 -0.00200 1.90485 A35 2.21463 0.00008 0.00000 -0.00079 -0.00060 2.21403 A36 2.02044 -0.00004 0.00000 0.00245 0.00282 2.02327 A37 1.86809 0.00000 0.00000 -0.00225 -0.00223 1.86586 A38 1.81140 0.00019 0.00000 -0.00548 -0.00506 1.80634 A39 1.54624 -0.00014 0.00000 -0.00467 -0.00475 1.54149 A40 1.90669 -0.00006 0.00000 0.00022 -0.00053 1.90616 A41 2.21425 0.00008 0.00000 0.00253 0.00271 2.21695 A42 2.02024 -0.00004 0.00000 0.00429 0.00465 2.02489 A43 1.86610 0.00012 0.00000 0.00221 -0.00050 1.86559 A44 1.86612 0.00012 0.00000 0.00200 -0.00086 1.86526 A45 1.87864 -0.00012 0.00000 0.00066 -0.00152 1.87711 A46 1.91584 -0.00001 0.00000 0.00180 0.00232 1.91816 A47 1.91591 0.00007 0.00000 -0.00101 -0.00044 1.91547 A48 1.91586 -0.00001 0.00000 0.00175 0.00226 1.91812 A49 1.91604 0.00007 0.00000 -0.00226 -0.00169 1.91435 A50 1.92110 -0.00001 0.00000 -0.00089 -0.00093 1.92017 D1 0.58825 0.00000 0.00000 -0.00360 -0.00360 0.58465 D2 -2.79956 -0.00001 0.00000 0.00024 0.00020 -2.79935 D3 -1.14663 0.00004 0.00000 -0.00089 -0.00077 -1.14740 D4 1.74874 0.00003 0.00000 0.00296 0.00303 1.75178 D5 -2.98668 0.00000 0.00000 0.00005 0.00010 -2.98658 D6 -0.09131 -0.00001 0.00000 0.00389 0.00390 -0.08740 D7 -0.55770 -0.00001 0.00000 0.00657 0.00660 -0.55110 D8 1.54915 -0.00002 0.00000 0.00700 0.00700 1.55614 D9 -2.73451 -0.00001 0.00000 0.00661 0.00661 -2.72790 D10 1.21558 0.00003 0.00000 0.00142 0.00147 1.21705 D11 -2.96076 0.00002 0.00000 0.00185 0.00187 -2.95889 D12 -0.96123 0.00002 0.00000 0.00146 0.00149 -0.95975 D13 3.00484 -0.00001 0.00000 0.00284 0.00287 3.00770 D14 -1.17150 -0.00002 0.00000 0.00326 0.00326 -1.16824 D15 0.82802 -0.00002 0.00000 0.00287 0.00288 0.83090 D16 0.99214 -0.00003 0.00000 0.00367 0.00353 0.99568 D17 -1.02329 -0.00005 0.00000 0.00686 0.00734 -1.01596 D18 -3.05131 0.00001 0.00000 0.00416 0.00421 -3.04710 D19 -1.12902 -0.00001 0.00000 0.00273 0.00264 -1.12638 D20 3.13873 -0.00003 0.00000 0.00592 0.00644 -3.13801 D21 1.11071 0.00003 0.00000 0.00322 0.00332 1.11403 D22 3.10877 0.00000 0.00000 0.00313 0.00294 3.11171 D23 1.09334 -0.00002 0.00000 0.00632 0.00674 1.10008 D24 -0.93468 0.00004 0.00000 0.00362 0.00361 -0.93107 D25 2.89617 -0.00002 0.00000 0.00377 0.00373 2.89990 D26 -0.00015 0.00000 0.00000 0.00148 0.00148 0.00134 D27 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D28 -2.89629 0.00002 0.00000 -0.00233 -0.00228 -2.89857 D29 -2.16860 -0.00002 0.00000 -0.00676 -0.00677 -2.17537 D30 2.09626 -0.00002 0.00000 -0.00717 -0.00718 2.08908 D31 0.00080 0.00000 0.00000 -0.00701 -0.00701 -0.00621 D32 2.01920 0.00000 0.00000 -0.00737 -0.00736 2.01184 D33 0.00088 0.00000 0.00000 -0.00778 -0.00778 -0.00690 D34 -2.09458 0.00002 0.00000 -0.00762 -0.00760 -2.10219 D35 0.00079 0.00000 0.00000 -0.00698 -0.00698 -0.00620 D36 -2.01753 0.00000 0.00000 -0.00739 -0.00740 -2.02493 D37 2.17019 0.00002 0.00000 -0.00724 -0.00723 2.16296 D38 0.55635 0.00001 0.00000 0.00533 0.00531 0.56166 D39 -1.21608 -0.00003 0.00000 0.00328 0.00323 -1.21285 D40 -3.00522 0.00001 0.00000 0.00026 0.00023 -3.00499 D41 2.73320 0.00001 0.00000 0.00500 0.00500 2.73820 D42 0.96077 -0.00002 0.00000 0.00296 0.00293 0.96370 D43 -0.82837 0.00002 0.00000 -0.00007 -0.00007 -0.82844 D44 -1.55051 0.00002 0.00000 0.00505 0.00506 -1.54545 D45 2.96025 -0.00002 0.00000 0.00300 0.00298 2.96323 D46 1.17110 0.00002 0.00000 -0.00002 -0.00002 1.17108 D47 -0.58762 -0.00001 0.00000 -0.00216 -0.00217 -0.58979 D48 1.14644 -0.00004 0.00000 0.00209 0.00198 1.14842 D49 2.98632 0.00000 0.00000 0.00326 0.00321 2.98953 D50 2.80001 0.00001 0.00000 -0.00444 -0.00441 2.79560 D51 -1.74911 -0.00003 0.00000 -0.00019 -0.00026 -1.74937 D52 0.09077 0.00001 0.00000 0.00098 0.00097 0.09174 D53 1.12851 0.00001 0.00000 0.00139 0.00148 1.12999 D54 -3.13928 0.00003 0.00000 -0.00140 -0.00190 -3.14119 D55 -1.11124 -0.00003 0.00000 0.00110 0.00100 -1.11024 D56 -0.99273 0.00003 0.00000 0.00126 0.00139 -0.99134 D57 1.02266 0.00006 0.00000 -0.00153 -0.00199 1.02067 D58 3.05070 0.00000 0.00000 0.00097 0.00091 3.05161 D59 -3.10931 0.00000 0.00000 0.00128 0.00147 -3.10784 D60 -1.09392 0.00002 0.00000 -0.00151 -0.00191 -1.09583 D61 0.93412 -0.00004 0.00000 0.00099 0.00099 0.93511 D62 0.00035 0.00000 0.00000 -0.00289 -0.00288 -0.00254 D63 1.95116 0.00019 0.00000 -0.01025 -0.01008 1.94107 D64 -1.76942 0.00015 0.00000 0.00402 0.00404 -1.76537 D65 -1.95027 -0.00019 0.00000 0.00246 0.00228 -1.94799 D66 0.00053 0.00000 0.00000 -0.00490 -0.00491 -0.00438 D67 2.56315 -0.00005 0.00000 0.00937 0.00921 2.57236 D68 1.76887 -0.00014 0.00000 0.00102 0.00100 1.76988 D69 -2.56350 0.00005 0.00000 -0.00634 -0.00619 -2.56970 D70 -0.00089 0.00000 0.00000 0.00794 0.00793 0.00704 D71 -1.97185 -0.00012 0.00000 -0.07330 -0.07319 -2.04504 D72 0.01552 -0.00005 0.00000 -0.07360 -0.07355 -0.05803 D73 2.65090 -0.00005 0.00000 -0.07336 -0.07346 2.57743 D74 1.97156 0.00013 0.00000 0.07620 0.07607 2.04762 D75 -0.01636 0.00006 0.00000 0.08136 0.08129 0.06492 D76 -2.65043 0.00005 0.00000 0.06931 0.06938 -2.58105 D77 -0.02534 0.00009 0.00000 0.12246 0.12239 0.09705 D78 -2.10988 0.00017 0.00000 0.11895 0.11925 -1.99063 D79 2.05946 0.00015 0.00000 0.11955 0.11921 2.17867 D80 0.02565 -0.00010 0.00000 -0.12537 -0.12531 -0.09965 D81 2.11019 -0.00018 0.00000 -0.12182 -0.12213 1.98806 D82 -2.05906 -0.00015 0.00000 -0.12326 -0.12292 -2.18198 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.276090 0.001800 NO RMS Displacement 0.036030 0.001200 NO Predicted change in Energy=-7.406258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939339 0.273729 0.065229 2 6 0 -0.601588 -0.387880 1.232181 3 6 0 -1.961510 -0.314013 -0.885293 4 6 0 -1.961932 -1.871374 -0.883912 5 6 0 -0.599455 -1.798400 1.231046 6 1 0 -2.953337 0.046655 -0.582930 7 1 0 -1.807222 0.078710 -1.898491 8 1 0 -1.814126 -2.265674 -1.897408 9 1 0 -2.951682 -2.231224 -0.574124 10 1 0 -0.132034 0.152778 2.049390 11 1 0 -0.128344 -2.339184 2.047225 12 6 0 -0.933960 -2.458102 0.061498 13 6 0 0.862838 -1.783982 -1.205421 14 6 0 0.866332 -0.401192 -1.204449 15 8 0 1.959095 -2.243008 -0.484592 16 8 0 1.960355 0.052636 -0.479089 17 6 0 2.704018 -1.096899 -0.090640 18 1 0 -0.797705 -3.536421 0.006950 19 1 0 -0.803693 1.352154 0.011832 20 1 0 0.516068 0.250836 -1.991619 21 1 0 0.514024 -2.430723 -1.997841 22 1 0 3.685806 -1.096301 -0.593099 23 1 0 2.839215 -1.098960 0.997169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383322 0.000000 3 C 1.514518 2.517646 0.000000 4 C 2.558912 2.920469 1.557362 0.000000 5 C 2.401743 1.410522 2.921898 2.516886 0.000000 6 H 2.127877 3.002361 1.097828 2.179979 3.497927 7 H 2.155794 3.387089 1.097546 2.203663 3.843988 8 H 3.326524 3.845866 2.203425 1.097494 3.388361 9 H 3.276138 3.490501 2.180129 1.097755 2.996489 10 H 2.145523 1.086564 3.489590 4.006242 2.166856 11 H 3.378363 2.166990 4.007677 3.488904 1.086527 12 C 2.731839 2.401414 2.559178 1.514852 1.383815 13 C 3.016052 3.167894 3.200036 2.844350 2.841634 14 C 2.308257 2.844668 2.847130 3.203631 3.167390 15 O 3.877782 3.598042 4.387793 3.958791 3.112438 16 O 2.958613 3.112242 3.959856 4.387486 3.592148 17 C 3.895763 3.630371 4.797034 4.795850 3.626554 18 H 3.813227 3.384223 3.540403 2.218433 2.135048 19 H 1.088233 2.134904 2.218442 3.540481 3.384403 20 H 2.519793 3.471311 2.771535 3.445471 3.978609 21 H 3.698997 3.981311 3.441873 2.772014 3.473525 22 H 4.868505 4.713306 5.708724 5.708086 4.709980 23 H 4.126773 3.521361 5.216010 5.214029 3.516869 6 7 8 9 10 6 H 0.000000 7 H 1.745082 0.000000 8 H 2.893531 2.344395 0.000000 9 H 2.277896 2.898194 1.745365 0.000000 10 H 3.860067 4.289231 4.924993 4.529537 0.000000 11 H 4.537678 4.922755 4.290383 3.854135 2.491966 12 C 3.281308 3.322583 2.156161 2.127602 3.378091 13 C 4.278074 3.328541 2.806601 3.892187 3.915943 14 C 3.895732 2.803550 3.337865 4.280602 3.448346 15 O 5.420721 4.644850 4.029114 4.911607 4.066162 16 O 4.914793 4.026167 4.651118 5.417855 3.283493 17 C 5.792731 5.000167 5.004405 5.788557 3.766246 18 H 4.222930 4.209395 2.504893 2.584725 4.269060 19 H 2.584384 2.505607 4.213651 4.218744 2.457899 20 H 3.750049 2.331518 3.430963 4.493907 4.093825 21 H 4.490208 3.419840 2.336153 3.752050 4.844785 22 H 6.736814 5.766979 5.772166 6.733843 4.808206 23 H 6.112512 5.600100 5.602979 6.106182 3.391509 11 12 13 14 15 11 H 0.000000 12 C 2.146222 0.000000 13 C 3.445344 2.299566 0.000000 14 C 3.913896 3.012399 1.382795 0.000000 15 O 3.282796 2.951990 1.389993 2.259339 0.000000 16 O 4.057799 3.869509 2.259485 1.388883 2.295651 17 C 3.759790 3.887275 2.259373 2.258687 1.422559 18 H 2.458483 1.088261 2.701534 3.750489 3.084555 19 H 4.269063 3.812806 3.754248 2.709713 4.561208 20 H 4.841047 3.695432 2.208810 1.080492 3.251572 21 H 4.096776 2.517594 1.080682 2.207394 2.100807 22 H 4.802479 4.860579 2.969342 2.967550 2.075630 23 H 3.383368 4.118202 3.037552 3.037477 2.068591 16 17 18 19 20 16 O 0.000000 17 C 1.423151 0.000000 18 H 4.552413 4.268824 0.000000 19 H 3.093495 4.279298 4.888581 0.000000 20 H 2.100713 3.196441 4.479241 2.639789 0.000000 21 H 3.250470 3.195712 2.638633 4.481665 2.681568 22 H 2.076111 1.102893 5.139660 5.149414 3.717240 23 H 2.068309 1.096180 4.488756 4.499958 4.018932 21 22 23 21 H 0.000000 22 H 3.716743 0.000000 23 H 4.018729 1.801576 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 -1.102174 1.366649 0.286538 2 6 0 -0.811177 0.709837 1.468697 3 6 0 -2.083933 0.773765 -0.702604 4 6 0 -2.082048 -0.783579 -0.695497 5 6 0 -0.806860 -0.700672 1.472852 6 1 0 -3.087787 1.133873 -0.442171 7 1 0 -1.889146 1.163070 -1.710129 8 1 0 -1.892532 -1.181304 -1.700679 9 1 0 -3.083035 -1.143953 -0.424903 10 1 0 -0.376081 1.254235 2.302330 11 1 0 -0.368526 -1.237710 2.309509 12 6 0 -1.092503 -1.365165 0.293106 13 6 0 0.753328 -0.692648 -0.902149 14 6 0 0.754682 0.690140 -0.906136 15 8 0 1.820045 -1.147232 -0.135632 16 8 0 1.817598 1.148416 -0.138551 17 6 0 2.546584 0.001537 0.284066 18 1 0 -0.952506 -2.443446 0.248124 19 1 0 -0.966103 2.445098 0.234726 20 1 0 0.435745 1.338727 -1.709303 21 1 0 0.438024 -1.342837 -1.705711 22 1 0 3.547999 0.001949 -0.178037 23 1 0 2.637413 0.003643 1.376474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396846 0.9984221 0.9294109 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 648.7241720297 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001663 0.000568 -0.000635 Ang= 0.21 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) = -500.508206471 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083050 0.000072252 0.000023762 2 6 -0.000102950 0.000126734 -0.000034345 3 6 0.000112029 -0.000071276 -0.000051253 4 6 0.000245553 0.000051929 -0.000063452 5 6 -0.000074055 -0.000175652 -0.000188539 6 1 0.000006819 0.000023468 0.000027555 7 1 0.000009223 -0.000017413 0.000004608 8 1 0.000006470 0.000016491 -0.000000946 9 1 -0.000007442 -0.000021821 0.000032820 10 1 0.000106739 -0.000001305 -0.000051980 11 1 0.000128518 0.000004854 -0.000057412 12 6 -0.000076777 -0.000011785 0.000198738 13 6 0.000115293 -0.000047658 -0.000626539 14 6 -0.000325183 0.000038338 -0.000420600 15 8 -0.000051194 -0.000437673 0.000712766 16 8 0.000262725 0.000372532 0.000700322 17 6 0.000062721 0.000078881 0.000147958 18 1 0.000057103 0.000016677 -0.000020911 19 1 -0.000003453 -0.000003285 0.000017741 20 1 -0.000131141 -0.000032752 0.000031776 21 1 -0.000195652 0.000015772 0.000094539 22 1 -0.000165492 0.000013122 -0.000268815 23 1 -0.000062904 -0.000010430 -0.000207794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712766 RMS 0.000195074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456458 RMS 0.000094206 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 -0.00013 0.00026 0.00190 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02274 Eigenvalues --- 0.02362 0.02510 0.02791 0.03172 0.03468 Eigenvalues --- 0.03552 0.03984 0.04262 0.04615 0.05128 Eigenvalues --- 0.05133 0.05420 0.07103 0.07152 0.07366 Eigenvalues --- 0.07438 0.07815 0.08406 0.09130 0.09409 Eigenvalues --- 0.09464 0.09953 0.10477 0.10868 0.11676 Eigenvalues --- 0.11717 0.12609 0.14480 0.18536 0.18939 Eigenvalues --- 0.23391 0.25297 0.25725 0.25910 0.28473 Eigenvalues --- 0.29585 0.29774 0.30245 0.31294 0.31678 Eigenvalues --- 0.31909 0.32521 0.33676 0.35079 0.35088 Eigenvalues --- 0.35789 0.35866 0.37336 0.38575 0.38909 Eigenvalues --- 0.41339 0.41529 0.43664 Eigenvectors required to have negative eigenvalues: R15 R3 D67 D69 D73 1 -0.56231 -0.56224 -0.17344 0.17342 -0.15180 D76 R17 D1 D47 D7 1 0.15142 0.12473 0.11795 -0.11787 -0.11221 RFO step: Lambda0=1.954195486D-11 Lambda=-4.51773100D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06117919 RMS(Int)= 0.02673312 Iteration 2 RMS(Cart)= 0.03577696 RMS(Int)= 0.00364834 Iteration 3 RMS(Cart)= 0.00180351 RMS(Int)= 0.00326827 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00326827 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00326827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61410 -0.00007 0.00000 0.00299 0.00261 2.61671 R2 2.86202 -0.00006 0.00000 0.00192 0.00268 2.86471 R3 4.36197 -0.00025 0.00000 -0.08486 -0.08510 4.27687 R4 2.05646 0.00000 0.00000 0.00041 0.00041 2.05687 R5 2.66550 0.00016 0.00000 -0.00030 -0.00106 2.66444 R6 2.05331 0.00001 0.00000 -0.00106 -0.00106 2.05225 R7 2.94299 0.00002 0.00000 -0.00051 0.00137 2.94436 R8 2.07459 0.00001 0.00000 -0.00049 -0.00049 2.07411 R9 2.07406 -0.00001 0.00000 -0.00004 -0.00004 2.07402 R10 2.07396 0.00000 0.00000 0.00047 0.00047 2.07443 R11 2.07446 0.00002 0.00000 0.00079 0.00079 2.07525 R12 2.86266 -0.00011 0.00000 -0.00343 -0.00273 2.85993 R13 2.05324 0.00001 0.00000 -0.00044 -0.00044 2.05280 R14 2.61503 -0.00018 0.00000 -0.00515 -0.00550 2.60953 R15 4.34555 -0.00025 0.00000 0.04848 0.04806 4.39361 R16 2.05652 -0.00001 0.00000 -0.00013 -0.00013 2.05639 R17 2.61310 0.00017 0.00000 0.00116 0.00082 2.61392 R18 2.62671 0.00028 0.00000 -0.00299 -0.00336 2.62335 R19 2.04219 -0.00002 0.00000 -0.00032 -0.00032 2.04187 R20 2.62461 0.00046 0.00000 0.01478 0.01566 2.64027 R21 2.04183 0.00000 0.00000 0.00270 0.00270 2.04453 R22 2.68825 0.00013 0.00000 0.00073 -0.00040 2.68785 R23 2.68936 0.00002 0.00000 -0.00944 -0.00958 2.67979 R24 2.08416 -0.00003 0.00000 0.00903 0.00903 2.09319 R25 2.07148 -0.00021 0.00000 -0.00650 -0.00650 2.06498 A1 2.10438 -0.00001 0.00000 -0.00410 -0.00463 2.09975 A2 1.70437 -0.00004 0.00000 0.00485 0.00559 1.70996 A3 2.07707 0.00001 0.00000 -0.00303 -0.00365 2.07342 A4 1.64012 -0.00004 0.00000 0.01817 0.01719 1.65732 A5 2.02406 0.00003 0.00000 -0.00291 -0.00207 2.02199 A6 1.73682 0.00002 0.00000 0.00118 0.00139 1.73821 A7 2.06913 0.00000 0.00000 -0.00432 -0.00383 2.06530 A8 2.09670 -0.00002 0.00000 0.00164 0.00139 2.09809 A9 2.09155 0.00002 0.00000 0.00074 0.00041 2.09196 A10 1.96893 0.00001 0.00000 -0.00037 -0.00072 1.96821 A11 1.88536 -0.00003 0.00000 -0.00111 -0.00102 1.88434 A12 1.92372 0.00000 0.00000 -0.00110 -0.00098 1.92274 A13 1.90502 0.00000 0.00000 0.00199 0.00195 1.90698 A14 1.93764 0.00000 0.00000 -0.00116 -0.00092 1.93672 A15 1.83765 0.00001 0.00000 0.00196 0.00191 1.83957 A16 1.93737 -0.00001 0.00000 0.00088 0.00114 1.93851 A17 1.90530 -0.00001 0.00000 -0.00068 -0.00069 1.90461 A18 1.96892 0.00004 0.00000 0.00013 -0.00030 1.96861 A19 1.83823 0.00001 0.00000 -0.00205 -0.00211 1.83612 A20 1.92387 0.00000 0.00000 -0.00090 -0.00078 1.92309 A21 1.88467 -0.00004 0.00000 0.00253 0.00267 1.88734 A22 2.09182 0.00000 0.00000 -0.00150 -0.00186 2.08996 A23 2.06808 0.00003 0.00000 0.00401 0.00456 2.07264 A24 2.09717 -0.00004 0.00000 -0.00155 -0.00181 2.09537 A25 2.10232 0.00001 0.00000 0.01009 0.00948 2.11181 A26 1.64371 -0.00004 0.00000 -0.00693 -0.00794 1.63578 A27 2.02357 0.00003 0.00000 0.00227 0.00310 2.02667 A28 1.70823 -0.00003 0.00000 -0.02545 -0.02470 1.68353 A29 2.07655 0.00000 0.00000 0.00182 0.00099 2.07755 A30 1.73658 -0.00002 0.00000 -0.00027 0.00001 1.73660 A31 1.86998 0.00000 0.00000 -0.01615 -0.01582 1.85416 A32 1.80671 -0.00021 0.00000 -0.03160 -0.02809 1.77861 A33 1.54713 -0.00002 0.00000 -0.02466 -0.02475 1.52238 A34 1.90485 0.00007 0.00000 0.00200 -0.00482 1.90003 A35 2.21403 0.00000 0.00000 0.01587 0.01636 2.23039 A36 2.02327 0.00005 0.00000 0.02301 0.02525 2.04852 A37 1.86586 0.00002 0.00000 0.01798 0.01795 1.88382 A38 1.80634 -0.00016 0.00000 -0.02412 -0.02007 1.78627 A39 1.54149 0.00001 0.00000 0.02060 0.02021 1.56170 A40 1.90616 0.00003 0.00000 -0.01014 -0.01557 1.89059 A41 2.21695 -0.00002 0.00000 -0.00848 -0.00757 2.20938 A42 2.02489 0.00006 0.00000 0.00930 0.01219 2.03709 A43 1.86559 -0.00021 0.00000 -0.01523 -0.03846 1.82713 A44 1.86526 -0.00023 0.00000 -0.01220 -0.03287 1.83239 A45 1.87711 0.00033 0.00000 -0.00525 -0.02328 1.85384 A46 1.91816 -0.00014 0.00000 0.00495 0.00884 1.92700 A47 1.91547 -0.00012 0.00000 -0.01041 -0.00537 1.91010 A48 1.91812 -0.00014 0.00000 0.00522 0.00904 1.92716 A49 1.91435 -0.00012 0.00000 -0.00062 0.00440 1.91874 A50 1.92017 0.00018 0.00000 0.00583 0.00556 1.92573 D1 0.58465 -0.00007 0.00000 0.01543 0.01544 0.60010 D2 -2.79935 -0.00011 0.00000 0.00659 0.00630 -2.79306 D3 -1.14740 0.00001 0.00000 -0.00814 -0.00727 -1.15467 D4 1.75178 -0.00004 0.00000 -0.01698 -0.01642 1.73536 D5 -2.98658 0.00001 0.00000 -0.01161 -0.01125 -2.99783 D6 -0.08740 -0.00004 0.00000 -0.02046 -0.02040 -0.10780 D7 -0.55110 0.00007 0.00000 -0.02895 -0.02877 -0.57987 D8 1.55614 0.00006 0.00000 -0.02745 -0.02747 1.52867 D9 -2.72790 0.00006 0.00000 -0.02631 -0.02628 -2.75418 D10 1.21705 -0.00001 0.00000 -0.01283 -0.01253 1.20452 D11 -2.95889 -0.00002 0.00000 -0.01133 -0.01123 -2.97012 D12 -0.95975 -0.00002 0.00000 -0.01019 -0.01004 -0.96979 D13 3.00770 0.00000 0.00000 -0.00267 -0.00248 3.00523 D14 -1.16824 -0.00001 0.00000 -0.00117 -0.00118 -1.16942 D15 0.83090 -0.00001 0.00000 -0.00003 0.00001 0.83092 D16 0.99568 -0.00001 0.00000 -0.00848 -0.00961 0.98606 D17 -1.01596 0.00003 0.00000 0.00639 0.00976 -1.00619 D18 -3.04710 -0.00003 0.00000 -0.00634 -0.00590 -3.05301 D19 -1.12638 0.00002 0.00000 -0.00872 -0.00944 -1.13583 D20 -3.13801 0.00005 0.00000 0.00615 0.00993 -3.12808 D21 1.11403 0.00000 0.00000 -0.00658 -0.00574 1.10829 D22 3.11171 -0.00001 0.00000 -0.01000 -0.01150 3.10021 D23 1.10008 0.00002 0.00000 0.00487 0.00787 1.10795 D24 -0.93107 -0.00003 0.00000 -0.00786 -0.00780 -0.93887 D25 2.89990 -0.00005 0.00000 -0.01025 -0.01055 2.88934 D26 0.00134 -0.00002 0.00000 -0.01441 -0.01440 -0.01307 D27 -0.00001 0.00000 0.00000 -0.00156 -0.00158 -0.00160 D28 -2.89857 0.00003 0.00000 -0.00572 -0.00543 -2.90401 D29 -2.17537 -0.00001 0.00000 0.03809 0.03802 -2.13735 D30 2.08908 -0.00002 0.00000 0.04048 0.04034 2.12941 D31 -0.00621 0.00001 0.00000 0.03767 0.03763 0.03142 D32 2.01184 0.00001 0.00000 0.03837 0.03843 2.05027 D33 -0.00690 0.00000 0.00000 0.04075 0.04075 0.03385 D34 -2.10219 0.00003 0.00000 0.03795 0.03805 -2.06414 D35 -0.00620 0.00000 0.00000 0.03546 0.03547 0.02928 D36 -2.02493 -0.00001 0.00000 0.03785 0.03779 -1.98714 D37 2.16296 0.00002 0.00000 0.03505 0.03509 2.19806 D38 0.56166 -0.00008 0.00000 -0.03783 -0.03807 0.52358 D39 -1.21285 -0.00001 0.00000 -0.00560 -0.00582 -1.21867 D40 -3.00499 0.00002 0.00000 -0.00215 -0.00230 -3.00729 D41 2.73820 -0.00006 0.00000 -0.03727 -0.03740 2.70080 D42 0.96370 0.00000 0.00000 -0.00505 -0.00514 0.95856 D43 -0.82844 0.00004 0.00000 -0.00159 -0.00162 -0.83007 D44 -1.54545 -0.00006 0.00000 -0.03878 -0.03884 -1.58430 D45 2.96323 0.00000 0.00000 -0.00655 -0.00659 2.95664 D46 1.17108 0.00003 0.00000 -0.00310 -0.00307 1.16802 D47 -0.58979 0.00009 0.00000 0.02492 0.02498 -0.56482 D48 1.14842 0.00002 0.00000 0.00336 0.00232 1.15074 D49 2.98953 -0.00002 0.00000 -0.01202 -0.01240 2.97713 D50 2.79560 0.00012 0.00000 0.02073 0.02112 2.81672 D51 -1.74937 0.00005 0.00000 -0.00082 -0.00154 -1.75091 D52 0.09174 0.00001 0.00000 -0.01620 -0.01626 0.07548 D53 1.12999 -0.00001 0.00000 -0.01303 -0.01225 1.11774 D54 -3.14119 -0.00002 0.00000 -0.03180 -0.03588 3.10612 D55 -1.11024 0.00000 0.00000 -0.01729 -0.01781 -1.12805 D56 -0.99134 0.00000 0.00000 -0.01759 -0.01650 -1.00784 D57 1.02067 -0.00002 0.00000 -0.03636 -0.04013 0.98054 D58 3.05161 0.00001 0.00000 -0.02185 -0.02205 3.02956 D59 -3.10784 0.00001 0.00000 -0.01231 -0.01084 -3.11868 D60 -1.09583 -0.00001 0.00000 -0.03108 -0.03447 -1.13030 D61 0.93511 0.00002 0.00000 -0.01657 -0.01639 0.91872 D62 -0.00254 -0.00001 0.00000 0.01520 0.01521 0.01267 D63 1.94107 -0.00016 0.00000 -0.00849 -0.00652 1.93455 D64 -1.76537 -0.00002 0.00000 -0.02327 -0.02314 -1.78852 D65 -1.94799 0.00021 0.00000 0.05882 0.05718 -1.89081 D66 -0.00438 0.00005 0.00000 0.03512 0.03545 0.03107 D67 2.57236 0.00019 0.00000 0.02035 0.01883 2.59119 D68 1.76988 -0.00003 0.00000 -0.02365 -0.02367 1.74621 D69 -2.56970 -0.00019 0.00000 -0.04734 -0.04540 -2.61509 D70 0.00704 -0.00004 0.00000 -0.06212 -0.06202 -0.05498 D71 -2.04504 -0.00004 0.00000 -0.21190 -0.20892 -2.25396 D72 -0.05803 -0.00011 0.00000 -0.24479 -0.24182 -0.29985 D73 2.57743 0.00008 0.00000 -0.17406 -0.17250 2.40493 D74 2.04762 -0.00001 0.00000 0.19397 0.19168 2.23930 D75 0.06492 0.00003 0.00000 0.18942 0.18711 0.25203 D76 -2.58105 -0.00006 0.00000 0.20794 0.20787 -2.37319 D77 0.09705 0.00015 0.00000 0.35826 0.35652 0.45357 D78 -1.99063 0.00020 0.00000 0.35226 0.35457 -1.63607 D79 2.17867 0.00014 0.00000 0.34855 0.34547 2.52414 D80 -0.09965 -0.00012 0.00000 -0.33743 -0.33584 -0.43550 D81 1.98806 -0.00016 0.00000 -0.33162 -0.33403 1.65404 D82 -2.18198 -0.00011 0.00000 -0.32148 -0.31837 -2.50036 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.644869 0.001800 NO RMS Displacement 0.093513 0.001200 NO Predicted change in Energy=-4.489211D-04 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 2 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3847 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5159 -DE/DX = -0.0001 ! ! R3 R(1,14) 2.2632 -DE/DX = -0.0003 ! ! R4 R(1,19) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,5) 1.41 -DE/DX = 0.0002 ! ! R6 R(2,10) 1.086 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5581 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0976 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0982 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5134 -DE/DX = -0.0001 ! ! R13 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(5,12) 1.3809 -DE/DX = -0.0002 ! ! R15 R(12,13) 2.325 -DE/DX = -0.0003 ! ! R16 R(12,18) 1.0882 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3832 -DE/DX = 0.0002 ! ! R18 R(13,15) 1.3882 -DE/DX = 0.0003 ! ! R19 R(13,21) 1.0805 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3972 -DE/DX = 0.0005 ! ! R21 R(14,20) 1.0819 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4223 -DE/DX = 0.0001 ! ! R23 R(16,17) 1.4181 -DE/DX = 0.0 ! ! R24 R(17,22) 1.1077 -DE/DX = 0.0 ! ! R25 R(17,23) 1.0927 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 120.3069 -DE/DX = 0.0 ! ! A2 A(2,1,14) 97.9734 -DE/DX = 0.0 ! ! A3 A(2,1,19) 118.7985 -DE/DX = 0.0 ! ! A4 A(3,1,14) 94.9572 -DE/DX = 0.0 ! ! A5 A(3,1,19) 115.8518 -DE/DX = 0.0 ! ! A6 A(14,1,19) 99.5922 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.3332 -DE/DX = 0.0 ! ! A8 A(1,2,10) 120.2117 -DE/DX = 0.0 ! ! A9 A(5,2,10) 119.8605 -DE/DX = 0.0 ! ! A10 A(1,3,4) 112.7701 -DE/DX = 0.0 ! ! A11 A(1,3,6) 107.9647 -DE/DX = 0.0 ! ! A12 A(1,3,7) 110.1646 -DE/DX = 0.0 ! ! A13 A(4,3,6) 109.2617 -DE/DX = 0.0 ! ! A14 A(4,3,7) 110.966 -DE/DX = 0.0 ! ! A15 A(6,3,7) 105.3994 -DE/DX = 0.0 ! ! A16 A(3,4,8) 111.0685 -DE/DX = 0.0 ! ! A17 A(3,4,9) 109.126 -DE/DX = 0.0 ! ! A18 A(3,4,12) 112.7933 -DE/DX = 0.0 ! ! A19 A(8,4,9) 105.2018 -DE/DX = 0.0 ! ! A20 A(8,4,12) 110.1849 -DE/DX = 0.0 ! ! A21 A(9,4,12) 108.1368 -DE/DX = 0.0 ! ! A22 A(2,5,11) 119.7459 -DE/DX = 0.0 ! ! A23 A(2,5,12) 118.7534 -DE/DX = 0.0 ! ! A24 A(11,5,12) 120.0556 -DE/DX = 0.0 ! ! A25 A(4,12,5) 120.9976 -DE/DX = 0.0 ! ! A26 A(4,12,13) 93.723 -DE/DX = 0.0 ! ! A27 A(4,12,18) 116.1196 -DE/DX = 0.0 ! ! A28 A(5,12,13) 96.4593 -DE/DX = 0.0 ! ! A29 A(5,12,18) 119.0347 -DE/DX = 0.0 ! ! A30 A(13,12,18) 99.4996 -DE/DX = 0.0 ! ! A31 A(12,13,14) 106.2354 -DE/DX = 0.0 ! ! A32 A(12,13,15) 101.907 -DE/DX = -0.0002 ! ! A33 A(12,13,21) 87.2261 -DE/DX = 0.0 ! ! A34 A(14,13,15) 108.8636 -DE/DX = 0.0001 ! ! A35 A(14,13,21) 127.7922 -DE/DX = 0.0 ! ! A36 A(15,13,21) 117.3714 -DE/DX = 0.0 ! ! A37 A(1,14,13) 107.9347 -DE/DX = 0.0 ! ! A38 A(1,14,16) 102.3456 -DE/DX = -0.0002 ! ! A39 A(1,14,20) 89.4787 -DE/DX = 0.0 ! ! A40 A(13,14,16) 108.3231 -DE/DX = 0.0 ! ! A41 A(13,14,20) 126.5881 -DE/DX = 0.0 ! ! A42 A(16,14,20) 116.7164 -DE/DX = 0.0001 ! ! A43 A(13,15,17) 104.687 -DE/DX = -0.0002 ! ! A44 A(14,16,17) 104.9881 -DE/DX = -0.0002 ! ! A45 A(15,17,16) 106.217 -DE/DX = 0.0003 ! ! A46 A(15,17,22) 110.4087 -DE/DX = -0.0001 ! ! A47 A(15,17,23) 109.4406 -DE/DX = -0.0001 ! ! A48 A(16,17,22) 110.4181 -DE/DX = -0.0001 ! ! A49 A(16,17,23) 109.936 -DE/DX = -0.0001 ! ! A50 A(22,17,23) 110.3364 -DE/DX = 0.0002 ! ! D1 D(3,1,2,5) 34.3831 -DE/DX = -0.0001 ! ! D2 D(3,1,2,10) -160.0303 -DE/DX = -0.0001 ! ! D3 D(14,1,2,5) -66.1578 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 99.4288 -DE/DX = 0.0 ! ! D5 D(19,1,2,5) -171.7631 -DE/DX = 0.0 ! ! D6 D(19,1,2,10) -6.1765 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -33.224 -DE/DX = 0.0001 ! ! D8 D(2,1,3,6) 87.5865 -DE/DX = 0.0001 ! ! D9 D(2,1,3,7) -157.8027 -DE/DX = 0.0001 ! ! D10 D(14,1,3,4) 69.014 -DE/DX = 0.0 ! ! D11 D(14,1,3,6) -170.1755 -DE/DX = 0.0 ! ! D12 D(14,1,3,7) -55.5647 -DE/DX = 0.0 ! ! D13 D(19,1,3,4) 172.1867 -DE/DX = 0.0 ! ! D14 D(19,1,3,6) -67.0028 -DE/DX = 0.0 ! ! D15 D(19,1,3,7) 47.608 -DE/DX = 0.0 ! ! D16 D(2,1,14,13) 56.4973 -DE/DX = 0.0 ! ! D17 D(2,1,14,16) -57.6505 -DE/DX = 0.0 ! ! D18 D(2,1,14,20) -174.9244 -DE/DX = 0.0 ! ! D19 D(3,1,14,13) -65.078 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -179.2259 -DE/DX = 0.0001 ! ! D21 D(3,1,14,20) 63.5002 -DE/DX = 0.0 ! ! D22 D(19,1,14,13) 177.6287 -DE/DX = 0.0 ! ! D23 D(19,1,14,16) 63.4808 -DE/DX = 0.0 ! ! D24 D(19,1,14,20) -53.7931 -DE/DX = 0.0 ! ! D25 D(1,2,5,11) 165.5472 -DE/DX = -0.0001 ! ! D26 D(1,2,5,12) -0.7486 -DE/DX = 0.0 ! ! D27 D(10,2,5,11) -0.0914 -DE/DX = 0.0 ! ! D28 D(10,2,5,12) -166.3873 -DE/DX = 0.0 ! ! D29 D(1,3,4,8) -122.4614 -DE/DX = 0.0 ! ! D30 D(1,3,4,9) 122.0064 -DE/DX = 0.0 ! ! D31 D(1,3,4,12) 1.8004 -DE/DX = 0.0 ! ! D32 D(6,3,4,8) 117.4716 -DE/DX = 0.0 ! ! D33 D(6,3,4,9) 1.9394 -DE/DX = 0.0 ! ! D34 D(6,3,4,12) -118.2666 -DE/DX = 0.0 ! ! D35 D(7,3,4,8) 1.6775 -DE/DX = 0.0 ! ! D36 D(7,3,4,9) -113.8547 -DE/DX = 0.0 ! ! D37 D(7,3,4,12) 125.9393 -DE/DX = 0.0 ! ! D38 D(3,4,12,5) 29.999 -DE/DX = -0.0001 ! ! D39 D(3,4,12,13) -69.8245 -DE/DX = 0.0 ! ! D40 D(3,4,12,18) -172.305 -DE/DX = 0.0 ! ! D41 D(8,4,12,5) 154.7447 -DE/DX = -0.0001 ! ! D42 D(8,4,12,13) 54.9212 -DE/DX = 0.0 ! ! D43 D(8,4,12,18) -47.5592 -DE/DX = 0.0 ! ! D44 D(9,4,12,5) -90.7735 -DE/DX = -0.0001 ! ! D45 D(9,4,12,13) 169.4031 -DE/DX = 0.0 ! ! D46 D(9,4,12,18) 66.9226 -DE/DX = 0.0 ! ! D47 D(2,5,12,4) -32.3616 -DE/DX = 0.0001 ! ! D48 D(2,5,12,13) 65.9327 -DE/DX = 0.0 ! ! D49 D(2,5,12,18) 170.5769 -DE/DX = 0.0 ! ! D50 D(11,5,12,4) 161.3861 -DE/DX = 0.0001 ! ! D51 D(11,5,12,13) -100.3197 -DE/DX = 0.0001 ! ! D52 D(11,5,12,18) 4.3245 -DE/DX = 0.0 ! ! D53 D(4,12,13,14) 64.0417 -DE/DX = 0.0 ! ! D54 D(4,12,13,15) 177.9674 -DE/DX = 0.0 ! ! D55 D(4,12,13,21) -64.6326 -DE/DX = 0.0 ! ! D56 D(5,12,13,14) -57.7449 -DE/DX = 0.0 ! ! D57 D(5,12,13,15) 56.1809 -DE/DX = 0.0 ! ! D58 D(5,12,13,21) 173.5809 -DE/DX = 0.0 ! ! D59 D(18,12,13,14) -178.6873 -DE/DX = 0.0 ! ! D60 D(18,12,13,15) -64.7615 -DE/DX = 0.0 ! ! D61 D(18,12,13,21) 52.6385 -DE/DX = 0.0 ! ! D62 D(12,13,14,1) 0.7259 -DE/DX = 0.0 ! ! D63 D(12,13,14,16) 110.8415 -DE/DX = -0.0002 ! ! D64 D(12,13,14,20) -102.4745 -DE/DX = 0.0 ! ! D65 D(15,13,14,1) -108.3356 -DE/DX = 0.0002 ! ! D66 D(15,13,14,16) 1.7801 -DE/DX = 0.0 ! ! D67 D(15,13,14,20) 148.464 -DE/DX = 0.0002 ! ! D68 D(21,13,14,1) 100.0505 -DE/DX = 0.0 ! ! D69 D(21,13,14,16) -149.8339 -DE/DX = -0.0002 ! ! D70 D(21,13,14,20) -3.1499 -DE/DX = 0.0 ! ! D71 D(12,13,15,17) -129.1424 -DE/DX = 0.0 ! ! D72 D(14,13,15,17) -17.1803 -DE/DX = -0.0001 ! ! D73 D(21,13,15,17) 137.7924 -DE/DX = 0.0001 ! ! D74 D(1,14,16,17) 128.3027 -DE/DX = 0.0 ! ! D75 D(13,14,16,17) 14.4404 -DE/DX = 0.0 ! ! D76 D(20,14,16,17) -135.9735 -DE/DX = -0.0001 ! ! D77 D(13,15,17,16) 25.9877 -DE/DX = 0.0002 ! ! D78 D(13,15,17,22) -93.7397 -DE/DX = 0.0002 ! ! D79 D(13,15,17,23) 144.6224 -DE/DX = 0.0001 ! ! D80 D(14,16,17,15) -24.952 -DE/DX = -0.0001 ! ! D81 D(14,16,17,22) 94.7693 -DE/DX = -0.0002 ! ! D82 D(14,16,17,23) -143.2599 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939339 0.273729 0.065229 2 6 0 -0.601588 -0.387880 1.232181 3 6 0 -1.961510 -0.314013 -0.885293 4 6 0 -1.961932 -1.871374 -0.883912 5 6 0 -0.599455 -1.798400 1.231046 6 1 0 -2.953337 0.046655 -0.582930 7 1 0 -1.807222 0.078710 -1.898491 8 1 0 -1.814126 -2.265674 -1.897408 9 1 0 -2.951682 -2.231224 -0.574124 10 1 0 -0.132034 0.152778 2.049390 11 1 0 -0.128344 -2.339184 2.047225 12 6 0 -0.933960 -2.458102 0.061498 13 6 0 0.862838 -1.783982 -1.205421 14 6 0 0.866332 -0.401192 -1.204449 15 8 0 1.959095 -2.243008 -0.484592 16 8 0 1.960355 0.052636 -0.479089 17 6 0 2.704018 -1.096899 -0.090640 18 1 0 -0.797705 -3.536421 0.006950 19 1 0 -0.803693 1.352154 0.011832 20 1 0 0.516068 0.250836 -1.991619 21 1 0 0.514024 -2.430723 -1.997841 22 1 0 3.685806 -1.096301 -0.593099 23 1 0 2.839215 -1.098960 0.997169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383322 0.000000 3 C 1.514518 2.517646 0.000000 4 C 2.558912 2.920469 1.557362 0.000000 5 C 2.401743 1.410522 2.921898 2.516886 0.000000 6 H 2.127877 3.002361 1.097828 2.179979 3.497927 7 H 2.155794 3.387089 1.097546 2.203663 3.843988 8 H 3.326524 3.845866 2.203425 1.097494 3.388361 9 H 3.276138 3.490501 2.180129 1.097755 2.996489 10 H 2.145523 1.086564 3.489590 4.006242 2.166856 11 H 3.378363 2.166990 4.007677 3.488904 1.086527 12 C 2.731839 2.401414 2.559178 1.514852 1.383815 13 C 3.016052 3.167894 3.200036 2.844350 2.841634 14 C 2.308257 2.844668 2.847130 3.203631 3.167390 15 O 3.877782 3.598042 4.387793 3.958791 3.112438 16 O 2.958613 3.112242 3.959856 4.387486 3.592148 17 C 3.895763 3.630371 4.797034 4.795850 3.626554 18 H 3.813227 3.384223 3.540403 2.218433 2.135048 19 H 1.088233 2.134904 2.218442 3.540481 3.384403 20 H 2.519793 3.471311 2.771535 3.445471 3.978609 21 H 3.698997 3.981311 3.441873 2.772014 3.473525 22 H 4.868505 4.713306 5.708724 5.708086 4.709980 23 H 4.126773 3.521361 5.216010 5.214029 3.516869 6 7 8 9 10 6 H 0.000000 7 H 1.745082 0.000000 8 H 2.893531 2.344395 0.000000 9 H 2.277896 2.898194 1.745365 0.000000 10 H 3.860067 4.289231 4.924993 4.529537 0.000000 11 H 4.537678 4.922755 4.290383 3.854135 2.491966 12 C 3.281308 3.322583 2.156161 2.127602 3.378091 13 C 4.278074 3.328541 2.806601 3.892187 3.915943 14 C 3.895732 2.803550 3.337865 4.280602 3.448346 15 O 5.420721 4.644850 4.029114 4.911607 4.066162 16 O 4.914793 4.026167 4.651118 5.417855 3.283493 17 C 5.792731 5.000167 5.004405 5.788557 3.766246 18 H 4.222930 4.209395 2.504893 2.584725 4.269060 19 H 2.584384 2.505607 4.213651 4.218744 2.457899 20 H 3.750049 2.331518 3.430963 4.493907 4.093825 21 H 4.490208 3.419840 2.336153 3.752050 4.844785 22 H 6.736814 5.766979 5.772166 6.733843 4.808206 23 H 6.112512 5.600100 5.602979 6.106182 3.391509 11 12 13 14 15 11 H 0.000000 12 C 2.146222 0.000000 13 C 3.445344 2.299566 0.000000 14 C 3.913896 3.012399 1.382795 0.000000 15 O 3.282796 2.951990 1.389993 2.259339 0.000000 16 O 4.057799 3.869509 2.259485 1.388883 2.295651 17 C 3.759790 3.887275 2.259373 2.258687 1.422559 18 H 2.458483 1.088261 2.701534 3.750489 3.084555 19 H 4.269063 3.812806 3.754248 2.709713 4.561208 20 H 4.841047 3.695432 2.208810 1.080492 3.251572 21 H 4.096776 2.517594 1.080682 2.207394 2.100807 22 H 4.802479 4.860579 2.969342 2.967550 2.075630 23 H 3.383368 4.118202 3.037552 3.037477 2.068591 16 17 18 19 20 16 O 0.000000 17 C 1.423151 0.000000 18 H 4.552413 4.268824 0.000000 19 H 3.093495 4.279298 4.888581 0.000000 20 H 2.100713 3.196441 4.479241 2.639789 0.000000 21 H 3.250470 3.195712 2.638633 4.481665 2.681568 22 H 2.076111 1.102893 5.139660 5.149414 3.717240 23 H 2.068309 1.096180 4.488756 4.499958 4.018932 21 22 23 21 H 0.000000 22 H 3.716743 0.000000 23 H 4.018729 1.801576 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 -1.102174 1.366649 0.286538 2 6 0 -0.811177 0.709837 1.468697 3 6 0 -2.083933 0.773765 -0.702604 4 6 0 -2.082048 -0.783579 -0.695497 5 6 0 -0.806860 -0.700672 1.472852 6 1 0 -3.087787 1.133873 -0.442171 7 1 0 -1.889146 1.163070 -1.710129 8 1 0 -1.892532 -1.181304 -1.700679 9 1 0 -3.083035 -1.143953 -0.424903 10 1 0 -0.376081 1.254235 2.302330 11 1 0 -0.368526 -1.237710 2.309509 12 6 0 -1.092503 -1.365165 0.293106 13 6 0 0.753328 -0.692648 -0.902149 14 6 0 0.754682 0.690140 -0.906136 15 8 0 1.820045 -1.147232 -0.135632 16 8 0 1.817598 1.148416 -0.138551 17 6 0 2.546584 0.001537 0.284066 18 1 0 -0.952506 -2.443446 0.248124 19 1 0 -0.966103 2.445098 0.234726 20 1 0 0.435745 1.338727 -1.709303 21 1 0 0.438024 -1.342837 -1.705711 22 1 0 3.547999 0.001949 -0.178037 23 1 0 2.637413 0.003643 1.376474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396846 0.9984221 0.9294109 ********************************************************************** 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 -- -19.17022 -19.16990 -10.28801 -10.23835 -10.23774 Alpha occ. eigenvalues -- -10.18604 -10.18587 -10.18531 -10.18518 -10.16914 Alpha occ. eigenvalues -- -10.16864 -1.10283 -1.00832 -0.83089 -0.76333 Alpha occ. eigenvalues -- -0.73617 -0.72996 -0.64182 -0.61046 -0.60664 Alpha occ. eigenvalues -- -0.58517 -0.52976 -0.49907 -0.49394 -0.47050 Alpha occ. eigenvalues -- -0.45491 -0.44971 -0.43685 -0.40903 -0.39658 Alpha occ. eigenvalues -- -0.38919 -0.38194 -0.36044 -0.34991 -0.34718 Alpha occ. eigenvalues -- -0.33598 -0.32259 -0.31719 -0.27747 -0.19655 Alpha occ. eigenvalues -- -0.18676 Alpha virt. eigenvalues -- -0.00552 0.01612 0.08040 0.10776 0.11173 Alpha virt. eigenvalues -- 0.11697 0.13113 0.13398 0.13972 0.15435 Alpha virt. eigenvalues -- 0.16876 0.17192 0.17584 0.18071 0.19797 Alpha virt. eigenvalues -- 0.20240 0.20834 0.24231 0.24260 0.24833 Alpha virt. eigenvalues -- 0.30478 0.31484 0.32981 0.37373 0.43248 Alpha virt. eigenvalues -- 0.46711 0.47934 0.48440 0.49973 0.52486 Alpha virt. eigenvalues -- 0.53042 0.54340 0.56876 0.57207 0.57349 Alpha virt. eigenvalues -- 0.58020 0.60530 0.61498 0.64346 0.64990 Alpha virt. eigenvalues -- 0.67849 0.68852 0.71882 0.73164 0.74859 Alpha virt. eigenvalues -- 0.75884 0.79328 0.80230 0.81648 0.82253 Alpha virt. eigenvalues -- 0.82589 0.83416 0.83737 0.84651 0.86019 Alpha virt. eigenvalues -- 0.86840 0.87789 0.88168 0.88342 0.90594 Alpha virt. eigenvalues -- 0.93056 0.93790 0.96003 0.97712 1.01458 Alpha virt. eigenvalues -- 1.03320 1.04088 1.10325 1.11916 1.12778 Alpha virt. eigenvalues -- 1.13177 1.17777 1.18713 1.24091 1.26394 Alpha virt. eigenvalues -- 1.28167 1.31171 1.35239 1.35846 1.39286 Alpha virt. eigenvalues -- 1.42337 1.43194 1.46640 1.50851 1.54221 Alpha virt. eigenvalues -- 1.58326 1.61277 1.64318 1.67313 1.69229 Alpha virt. eigenvalues -- 1.69709 1.71945 1.74897 1.82864 1.83861 Alpha virt. eigenvalues -- 1.84813 1.87243 1.87891 1.89198 1.89298 Alpha virt. eigenvalues -- 1.92267 1.93390 1.94245 1.94827 1.95372 Alpha virt. eigenvalues -- 1.97731 2.00894 2.01164 2.04003 2.04360 Alpha virt. eigenvalues -- 2.06214 2.07778 2.10138 2.13777 2.17325 Alpha virt. eigenvalues -- 2.18396 2.24299 2.25338 2.26370 2.28576 Alpha virt. eigenvalues -- 2.30617 2.32021 2.33300 2.36443 2.37863 Alpha virt. eigenvalues -- 2.38182 2.41689 2.43268 2.45370 2.45377 Alpha virt. eigenvalues -- 2.47573 2.48011 2.49837 2.52295 2.52792 Alpha virt. eigenvalues -- 2.54591 2.55395 2.58373 2.58807 2.59297 Alpha virt. eigenvalues -- 2.61339 2.62178 2.64612 2.70344 2.73553 Alpha virt. eigenvalues -- 2.73986 2.77063 2.77286 2.77777 2.78007 Alpha virt. eigenvalues -- 2.78541 2.84543 2.86661 2.89036 2.93400 Alpha virt. eigenvalues -- 2.96316 2.97756 3.05661 3.08183 3.13412 Alpha virt. eigenvalues -- 3.23549 3.24243 3.25357 3.26972 3.28368 Alpha virt. eigenvalues -- 3.32867 3.35709 3.40685 3.41468 3.46822 Alpha virt. eigenvalues -- 3.54330 3.64538 3.76059 4.06664 4.19972 Alpha virt. eigenvalues -- 4.23666 4.38846 4.40207 4.48654 4.50446 Alpha virt. eigenvalues -- 4.58242 4.69633 4.77777 5.03625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965900 0.560511 0.369768 -0.037281 -0.045166 -0.034992 2 C 0.560511 4.822578 -0.029548 -0.028728 0.514804 -0.005893 3 C 0.369768 -0.029548 4.969447 0.332746 -0.028821 0.377778 4 C -0.037281 -0.028728 0.332746 4.970382 -0.029473 -0.035514 5 C -0.045166 0.514804 -0.028821 -0.029473 4.825120 0.001888 6 H -0.034992 -0.005893 0.377778 -0.035514 0.001888 0.636740 7 H -0.037389 0.003664 0.365088 -0.029137 0.000910 -0.043740 8 H 0.001815 0.000901 -0.029194 0.365116 0.003701 0.004889 9 H 0.002371 0.001934 -0.035425 0.377734 -0.005994 -0.012326 10 H -0.047568 0.376990 0.005443 -0.000070 -0.048881 -0.000051 11 H 0.005792 -0.048775 -0.000065 0.005431 0.377012 -0.000001 12 C -0.024284 -0.045057 -0.037125 0.369027 0.559375 0.002457 13 C -0.006326 -0.026863 -0.008392 -0.016320 -0.013561 0.000407 14 C 0.111569 -0.013054 -0.015661 -0.008507 -0.027213 0.002005 15 O -0.000082 0.002243 0.000174 0.000357 0.001717 -0.000001 16 O -0.019746 0.001730 0.000330 0.000181 0.002360 -0.000025 17 C 0.000866 0.001667 -0.000002 -0.000002 0.001708 0.000001 18 H 0.000180 0.007105 0.005289 -0.051574 -0.037156 -0.000116 19 H 0.372225 -0.037118 -0.051663 0.005290 0.007099 -0.000886 20 H -0.023705 -0.000350 -0.002820 0.000227 0.001135 -0.000254 21 H 0.001492 0.001123 0.000192 -0.002739 -0.000286 0.000013 22 H -0.000089 0.000185 0.000003 0.000003 0.000189 0.000000 23 H 0.000422 -0.000270 -0.000008 -0.000009 -0.000276 0.000000 7 8 9 10 11 12 1 C -0.037389 0.001815 0.002371 -0.047568 0.005792 -0.024284 2 C 0.003664 0.000901 0.001934 0.376990 -0.048775 -0.045057 3 C 0.365088 -0.029194 -0.035425 0.005443 -0.000065 -0.037125 4 C -0.029137 0.365116 0.377734 -0.000070 0.005431 0.369027 5 C 0.000910 0.003701 -0.005994 -0.048881 0.377012 0.559375 6 H -0.043740 0.004889 -0.012326 -0.000051 -0.000001 0.002457 7 H 0.661077 -0.012960 0.004920 -0.000196 0.000016 0.001752 8 H -0.012960 0.660769 -0.043607 0.000016 -0.000195 -0.037307 9 H 0.004920 -0.043607 0.636442 -0.000001 -0.000049 -0.034912 10 H -0.000196 0.000016 -0.000001 0.645874 -0.007653 0.005796 11 H 0.000016 -0.000195 -0.000049 -0.007653 0.645752 -0.047575 12 C 0.001752 -0.037307 -0.034912 0.005796 -0.047575 4.967313 13 C 0.000539 -0.005741 0.002031 0.000266 0.000074 0.112446 14 C -0.005847 0.000545 0.000400 0.000094 0.000260 -0.006482 15 O -0.000005 0.000147 -0.000026 -0.000020 0.000333 -0.019996 16 O 0.000150 -0.000004 -0.000001 0.000316 -0.000020 -0.000117 17 C -0.000012 -0.000012 0.000001 0.000081 0.000083 0.000877 18 H -0.000169 -0.001699 -0.000871 -0.000153 -0.008533 0.372205 19 H -0.001668 -0.000168 -0.000116 -0.008554 -0.000153 0.000174 20 H 0.007309 -0.000487 0.000014 -0.000107 0.000011 0.001496 21 H -0.000499 0.007261 -0.000254 0.000011 -0.000106 -0.023997 22 H 0.000000 0.000000 0.000000 0.000001 0.000001 -0.000090 23 H -0.000001 -0.000001 0.000000 0.000222 0.000225 0.000436 13 14 15 16 17 18 1 C -0.006326 0.111569 -0.000082 -0.019746 0.000866 0.000180 2 C -0.026863 -0.013054 0.002243 0.001730 0.001667 0.007105 3 C -0.008392 -0.015661 0.000174 0.000330 -0.000002 0.005289 4 C -0.016320 -0.008507 0.000357 0.000181 -0.000002 -0.051574 5 C -0.013561 -0.027213 0.001717 0.002360 0.001708 -0.037156 6 H 0.000407 0.002005 -0.000001 -0.000025 0.000001 -0.000116 7 H 0.000539 -0.005847 -0.000005 0.000150 -0.000012 -0.000169 8 H -0.005741 0.000545 0.000147 -0.000004 -0.000012 -0.001699 9 H 0.002031 0.000400 -0.000026 -0.000001 0.000001 -0.000871 10 H 0.000266 0.000094 -0.000020 0.000316 0.000081 -0.000153 11 H 0.000074 0.000260 0.000333 -0.000020 0.000083 -0.008533 12 C 0.112446 -0.006482 -0.019996 -0.000117 0.000877 0.372205 13 C 4.850095 0.511968 0.233881 -0.041162 -0.059719 -0.008900 14 C 0.511968 4.848842 -0.041134 0.234139 -0.059591 0.001024 15 O 0.233881 -0.041134 8.211214 -0.043130 0.264700 0.000704 16 O -0.041162 0.234139 -0.043130 8.210379 0.264232 -0.000013 17 C -0.059719 -0.059591 0.264700 0.264232 4.529401 -0.000073 18 H -0.008900 0.001024 0.000704 -0.000013 -0.000073 0.641635 19 H 0.000996 -0.008745 -0.000012 0.000692 -0.000070 -0.000004 20 H -0.043960 0.377265 0.002182 -0.033273 0.005375 -0.000046 21 H 0.377067 -0.043826 -0.033339 0.002190 0.005360 -0.000234 22 H 0.004776 0.004697 -0.044779 -0.044614 0.358319 0.000000 23 H 0.004257 0.004332 -0.038291 -0.038287 0.378270 0.000003 19 20 21 22 23 1 C 0.372225 -0.023705 0.001492 -0.000089 0.000422 2 C -0.037118 -0.000350 0.001123 0.000185 -0.000270 3 C -0.051663 -0.002820 0.000192 0.000003 -0.000008 4 C 0.005290 0.000227 -0.002739 0.000003 -0.000009 5 C 0.007099 0.001135 -0.000286 0.000189 -0.000276 6 H -0.000886 -0.000254 0.000013 0.000000 0.000000 7 H -0.001668 0.007309 -0.000499 0.000000 -0.000001 8 H -0.000168 -0.000487 0.007261 0.000000 -0.000001 9 H -0.000116 0.000014 -0.000254 0.000000 0.000000 10 H -0.008554 -0.000107 0.000011 0.000001 0.000222 11 H -0.000153 0.000011 -0.000106 0.000001 0.000225 12 C 0.000174 0.001496 -0.023997 -0.000090 0.000436 13 C 0.000996 -0.043960 0.377067 0.004776 0.004257 14 C -0.008745 0.377265 -0.043826 0.004697 0.004332 15 O -0.000012 0.002182 -0.033339 -0.044779 -0.038291 16 O 0.000692 -0.033273 0.002190 -0.044614 -0.038287 17 C -0.000070 0.005375 0.005360 0.358319 0.378270 18 H -0.000004 -0.000046 -0.000234 0.000000 0.000003 19 H 0.641723 -0.000200 -0.000045 0.000000 0.000003 20 H -0.000200 0.591400 -0.000526 0.000367 -0.000345 21 H -0.000045 -0.000526 0.591956 0.000373 -0.000349 22 H 0.000000 0.000367 0.000373 0.701698 -0.073916 23 H 0.000003 -0.000345 -0.000349 -0.073916 0.654677 Mulliken charges: 1 1 C -0.116284 2 C -0.059780 3 C -0.187534 4 C -0.187140 5 C -0.060191 6 H 0.107619 7 H 0.086196 8 H 0.086215 9 H 0.107734 10 H 0.078146 11 H 0.078135 12 C -0.116410 13 C 0.132143 14 C 0.132920 15 O -0.496837 16 O -0.496307 17 C 0.308540 18 H 0.081396 19 H 0.081203 20 H 0.119291 21 H 0.119163 22 H 0.092875 23 H 0.108906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035080 2 C 0.018366 3 C 0.006281 4 C 0.006810 5 C 0.017944 12 C -0.035014 13 C 0.251305 14 C 0.252211 15 O -0.496837 16 O -0.496307 17 C 0.510322 Electronic spatial extent (au): = 1485.2102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1871 Y= 0.0012 Z= -0.9551 Tot= 0.9732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8911 YY= -66.4076 ZZ= -62.1446 XY= 0.0159 XZ= 3.2346 YZ= 0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2567 YY= -2.2598 ZZ= 2.0031 XY= 0.0159 XZ= 3.2346 YZ= 0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8606 YYY= 0.0011 ZZZ= -1.8656 XYY= -4.1342 XXY= 0.0362 XXZ= 0.8377 XZZ= 10.8798 YZZ= 0.0294 YYZ= -2.8370 XYZ= 0.0212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.7132 YYYY= -454.5895 ZZZZ= -379.8352 XXXY= 0.1848 XXXZ= 18.1902 YYYX= -0.0361 YYYZ= 0.0031 ZZZX= 9.4402 ZZZY= 0.0202 XXYY= -280.7770 XXZZ= -255.9601 YYZZ= -135.2875 XXYZ= -0.0259 YYXZ= 1.5565 ZZXY= 0.0017 N-N= 6.487241720297D+02 E-N=-2.462563266048D+03 KE= 4.958892911823D+02 HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Mon Dec 18 18:26:09 2017. Job cpu time: 0 days 0 hours 23 minutes 43.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1