Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2648. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2 \Endo\hnt14_endotsB3LYPH.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40386 0.00006 0.32815 C -0.62246 -0.69974 -0.95586 C -0.62241 0.69962 -0.95593 H -2.23747 0.00011 1.41333 H -0.29527 -1.41447 -1.68658 H -0.29514 1.41425 -1.68671 H -3.44944 0.00007 -0.00429 O -1.7491 1.16426 -0.24396 O -1.74917 -1.16425 -0.24384 C 0.60027 0.70408 1.45249 C 0.99056 1.35669 0.29089 C 0.99043 -1.35666 0.29108 C 0.60021 -0.70385 1.45259 H 0.13854 1.24959 2.2702 H 0.13842 -1.2492 2.27037 C 2.08102 0.77119 -0.57426 H 2.0185 1.15683 -1.60863 H 3.05458 1.1368 -0.18252 C 2.08095 -0.77138 -0.57414 H 2.01842 -1.15717 -1.60846 H 3.05447 -1.13701 -0.18232 H 0.83601 -2.43005 0.18909 H 0.83627 2.43009 0.18876 Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4115 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.1419 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.142 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3884 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4079 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.5101 calculate D2E/DX2 analytically ! ! R16 R(11,23) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3884 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.5101 calculate D2E/DX2 analytically ! ! R19 R(12,22) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.086 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3555 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.714 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7139 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.0663 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0662 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4974 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7523 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.217 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 107.8605 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.5714 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 87.8542 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 101.9165 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.7517 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2168 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 107.8641 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.5731 calculate D2E/DX2 analytically ! ! A17 A(6,3,11) 87.8485 calculate D2E/DX2 analytically ! ! A18 A(8,3,11) 101.9172 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1304 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.1302 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 118.0429 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 120.8889 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 120.1477 calculate D2E/DX2 analytically ! ! A24 A(3,11,10) 97.535 calculate D2E/DX2 analytically ! ! A25 A(3,11,16) 95.2411 calculate D2E/DX2 analytically ! ! A26 A(3,11,23) 98.1088 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 120.0052 calculate D2E/DX2 analytically ! ! A28 A(10,11,23) 120.1231 calculate D2E/DX2 analytically ! ! A29 A(16,11,23) 115.5096 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 97.5383 calculate D2E/DX2 analytically ! ! A31 A(2,12,19) 95.2422 calculate D2E/DX2 analytically ! ! A32 A(2,12,22) 98.1044 calculate D2E/DX2 analytically ! ! A33 A(13,12,19) 120.0045 calculate D2E/DX2 analytically ! ! A34 A(13,12,22) 120.1231 calculate D2E/DX2 analytically ! ! A35 A(19,12,22) 115.5101 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 118.0428 calculate D2E/DX2 analytically ! ! A37 A(10,13,15) 120.1476 calculate D2E/DX2 analytically ! ! A38 A(12,13,15) 120.8889 calculate D2E/DX2 analytically ! ! A39 A(11,16,17) 111.0936 calculate D2E/DX2 analytically ! ! A40 A(11,16,18) 107.6438 calculate D2E/DX2 analytically ! ! A41 A(11,16,19) 112.8086 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.341 calculate D2E/DX2 analytically ! ! A43 A(17,16,19) 110.4169 calculate D2E/DX2 analytically ! ! A44 A(18,16,19) 109.2086 calculate D2E/DX2 analytically ! ! A45 A(12,19,16) 112.8086 calculate D2E/DX2 analytically ! ! A46 A(12,19,20) 111.0939 calculate D2E/DX2 analytically ! ! A47 A(12,19,21) 107.6433 calculate D2E/DX2 analytically ! ! A48 A(16,19,20) 110.4167 calculate D2E/DX2 analytically ! ! A49 A(16,19,21) 109.2086 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 105.3413 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 108.2285 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -124.6485 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -8.7479 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -108.2288 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 124.6483 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 8.7477 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0028 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 146.4117 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,11) -103.5833 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -146.4149 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0004 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,11) 110.0047 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,6) 103.5825 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,8) -110.003 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,11) 0.0021 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -5.5298 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -159.1832 calculate D2E/DX2 analytically ! ! D18 D(12,2,9,1) 108.3934 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,13) 57.2546 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,19) -63.9896 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,22) 179.2726 calculate D2E/DX2 analytically ! ! D22 D(5,2,12,13) -169.2697 calculate D2E/DX2 analytically ! ! D23 D(5,2,12,19) 69.486 calculate D2E/DX2 analytically ! ! D24 D(5,2,12,22) -47.2517 calculate D2E/DX2 analytically ! ! D25 D(9,2,12,13) -57.6703 calculate D2E/DX2 analytically ! ! D26 D(9,2,12,19) -178.9146 calculate D2E/DX2 analytically ! ! D27 D(9,2,12,22) 64.3477 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 5.5304 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 159.1851 calculate D2E/DX2 analytically ! ! D30 D(11,3,8,1) -108.3971 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,10) -57.258 calculate D2E/DX2 analytically ! ! D32 D(2,3,11,16) 63.9861 calculate D2E/DX2 analytically ! ! D33 D(2,3,11,23) -179.2762 calculate D2E/DX2 analytically ! ! D34 D(6,3,11,10) 169.2684 calculate D2E/DX2 analytically ! ! D35 D(6,3,11,16) -69.4875 calculate D2E/DX2 analytically ! ! D36 D(6,3,11,23) 47.2502 calculate D2E/DX2 analytically ! ! D37 D(8,3,11,10) 57.6684 calculate D2E/DX2 analytically ! ! D38 D(8,3,11,16) 178.9125 calculate D2E/DX2 analytically ! ! D39 D(8,3,11,23) -64.3498 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,3) 65.0995 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,16) -35.4326 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,23) 169.0595 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,3) -103.9355 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,16) 155.5323 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,23) 0.0245 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,12) -0.001 calculate D2E/DX2 analytically ! ! D47 D(11,10,13,15) -169.1188 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,12) 169.1184 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,15) 0.0006 calculate D2E/DX2 analytically ! ! D50 D(3,11,16,17) 56.4846 calculate D2E/DX2 analytically ! ! D51 D(3,11,16,18) 171.3349 calculate D2E/DX2 analytically ! ! D52 D(3,11,16,19) -68.115 calculate D2E/DX2 analytically ! ! D53 D(10,11,16,17) 158.3161 calculate D2E/DX2 analytically ! ! D54 D(10,11,16,18) -86.8336 calculate D2E/DX2 analytically ! ! D55 D(10,11,16,19) 33.7165 calculate D2E/DX2 analytically ! ! D56 D(23,11,16,17) -45.0942 calculate D2E/DX2 analytically ! ! D57 D(23,11,16,18) 69.756 calculate D2E/DX2 analytically ! ! D58 D(23,11,16,19) -169.6939 calculate D2E/DX2 analytically ! ! D59 D(2,12,13,10) -65.1008 calculate D2E/DX2 analytically ! ! D60 D(2,12,13,15) 103.9327 calculate D2E/DX2 analytically ! ! D61 D(19,12,13,10) 35.4345 calculate D2E/DX2 analytically ! ! D62 D(19,12,13,15) -155.532 calculate D2E/DX2 analytically ! ! D63 D(22,12,13,10) -169.0576 calculate D2E/DX2 analytically ! ! D64 D(22,12,13,15) -0.0242 calculate D2E/DX2 analytically ! ! D65 D(2,12,19,16) 68.1172 calculate D2E/DX2 analytically ! ! D66 D(2,12,19,20) -56.4823 calculate D2E/DX2 analytically ! ! D67 D(2,12,19,21) -171.3329 calculate D2E/DX2 analytically ! ! D68 D(13,12,19,16) -33.7186 calculate D2E/DX2 analytically ! ! D69 D(13,12,19,20) -158.3182 calculate D2E/DX2 analytically ! ! D70 D(13,12,19,21) 86.8313 calculate D2E/DX2 analytically ! ! D71 D(22,12,19,16) 169.6919 calculate D2E/DX2 analytically ! ! D72 D(22,12,19,20) 45.0923 calculate D2E/DX2 analytically ! ! D73 D(22,12,19,21) -69.7583 calculate D2E/DX2 analytically ! ! D74 D(11,16,19,12) 0.0011 calculate D2E/DX2 analytically ! ! D75 D(11,16,19,20) 124.9701 calculate D2E/DX2 analytically ! ! D76 D(11,16,19,21) -119.6491 calculate D2E/DX2 analytically ! ! D77 D(17,16,19,12) -124.9677 calculate D2E/DX2 analytically ! ! D78 D(17,16,19,20) 0.0013 calculate D2E/DX2 analytically ! ! D79 D(17,16,19,21) 115.3821 calculate D2E/DX2 analytically ! ! D80 D(18,16,19,12) 119.6518 calculate D2E/DX2 analytically ! ! D81 D(18,16,19,20) -115.3792 calculate D2E/DX2 analytically ! ! D82 D(18,16,19,21) 0.0016 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 -2.403862 0.000059 0.328151 2 6 0 -0.622461 -0.699742 -0.955860 3 6 0 -0.622414 0.699619 -0.955928 4 1 0 -2.237470 0.000109 1.413325 5 1 0 -0.295272 -1.414469 -1.686579 6 1 0 -0.295138 1.414245 -1.686707 7 1 0 -3.449438 0.000074 -0.004291 8 8 0 -1.749095 1.164263 -0.243955 9 8 0 -1.749167 -1.164246 -0.243836 10 6 0 0.600273 0.704084 1.452487 11 6 0 0.990562 1.356693 0.290892 12 6 0 0.990425 -1.356662 0.291081 13 6 0 0.600212 -0.703854 1.452589 14 1 0 0.138538 1.249593 2.270196 15 1 0 0.138421 -1.249203 2.270373 16 6 0 2.081016 0.771185 -0.574258 17 1 0 2.018495 1.156827 -1.608626 18 1 0 3.054582 1.136796 -0.182516 19 6 0 2.080950 -0.771377 -0.574141 20 1 0 2.018419 -1.157168 -1.608455 21 1 0 3.054473 -1.137013 -0.182317 22 1 0 0.836012 -2.430050 0.189090 23 1 0 0.836270 2.430086 0.188758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304733 0.000000 3 C 2.304734 1.399361 0.000000 4 H 1.097857 2.951454 2.951454 0.000000 5 H 3.241324 1.073237 2.260584 3.922062 0.000000 6 H 3.241341 2.260579 1.073237 3.922070 2.828714 7 H 1.097154 3.063825 3.063828 1.865074 3.844449 8 O 1.453064 2.291425 1.411457 2.083349 3.293118 9 O 1.453066 1.411456 2.291428 2.083349 2.063475 10 C 3.283993 3.044001 2.701008 2.924021 3.891530 11 C 3.655675 2.895714 2.141961 3.677005 3.639107 12 C 3.655578 2.141917 2.895613 3.676896 2.359555 13 C 3.283948 2.701032 3.043929 2.923960 3.340844 14 H 3.434628 3.845317 3.359970 2.817952 4.789727 15 H 3.434543 3.359974 3.845230 2.817831 3.984077 16 C 4.639300 3.101296 2.731177 4.816053 3.414833 17 H 4.964520 3.293570 2.758524 5.346347 3.459936 18 H 5.598889 4.182293 3.782802 5.643100 4.471318 19 C 4.639265 2.731167 3.101253 4.816011 2.701392 20 H 4.964493 2.758508 3.293546 5.346310 2.329265 21 H 5.598833 3.782779 4.182247 5.643029 3.682469 22 H 4.052351 2.536143 3.637705 4.104962 2.414403 23 H 4.052520 3.637839 2.536253 4.105147 4.424690 6 7 8 9 10 6 H 0.000000 7 H 3.844478 0.000000 8 O 2.063496 2.074594 0.000000 9 O 3.293128 2.074595 2.328509 0.000000 10 C 3.340753 4.360962 2.934146 3.447903 0.000000 11 C 2.359499 4.652005 2.798001 3.761274 1.388354 12 C 3.638989 4.651920 3.761156 2.797950 2.397448 13 C 3.891423 4.360926 3.447806 2.934178 1.407938 14 H 3.984001 4.428110 3.145059 3.963635 1.086014 15 H 4.789615 4.428038 3.963506 3.145068 2.167389 16 C 2.701329 5.612967 3.864371 4.304111 2.510936 17 H 2.329218 5.814659 4.007133 4.630908 3.403930 18 H 3.682417 6.605012 4.804148 5.326778 2.980622 19 C 3.414753 5.612937 4.304064 3.864356 2.911462 20 H 3.459889 5.814638 4.630882 4.007111 3.852890 21 H 4.471241 6.604962 5.326719 4.804111 3.476395 22 H 4.424559 4.930312 4.448527 2.910813 3.387409 23 H 2.414412 4.930468 2.910955 4.448690 2.152159 11 12 13 14 15 11 C 0.000000 12 C 2.713355 0.000000 13 C 2.397450 1.388353 0.000000 14 H 2.157559 3.381593 2.167390 0.000000 15 H 3.381595 2.157558 1.086014 2.498796 0.000000 16 C 1.510097 2.542820 2.911465 3.477501 3.993441 17 H 2.169046 3.314128 3.852882 4.311392 4.936628 18 H 2.129002 3.271448 3.476420 3.812064 4.495959 19 C 2.542815 1.510103 2.510932 3.993437 3.477499 20 H 3.314137 2.169057 3.403938 4.936637 4.311400 21 H 3.271426 2.129001 2.980594 4.495930 3.812038 22 H 3.791263 1.089223 2.152158 4.284536 2.492543 23 H 1.089224 3.791266 3.387414 2.492544 4.284540 16 17 18 19 20 16 C 0.000000 17 H 1.105688 0.000000 18 H 1.111289 1.762858 0.000000 19 C 1.542562 2.189071 2.177718 0.000000 20 H 2.189070 2.313995 2.892958 1.105690 0.000000 21 H 2.177718 2.892976 2.273809 1.111289 1.762862 22 H 3.518613 4.182790 4.216934 2.209884 2.499897 23 H 2.209873 2.499887 2.594485 3.518609 4.182803 21 22 23 21 H 0.000000 22 H 2.594505 0.000000 23 H 4.216908 4.860136 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 2.403862 -0.000059 0.328151 2 6 0 0.622461 0.699742 -0.955860 3 6 0 0.622414 -0.699619 -0.955928 4 1 0 2.237470 -0.000109 1.413325 5 1 0 0.295272 1.414469 -1.686579 6 1 0 0.295138 -1.414245 -1.686707 7 1 0 3.449438 -0.000074 -0.004291 8 8 0 1.749095 -1.164263 -0.243955 9 8 0 1.749167 1.164246 -0.243836 10 6 0 -0.600273 -0.704084 1.452487 11 6 0 -0.990562 -1.356693 0.290892 12 6 0 -0.990425 1.356662 0.291081 13 6 0 -0.600212 0.703854 1.452589 14 1 0 -0.138538 -1.249593 2.270196 15 1 0 -0.138421 1.249203 2.270373 16 6 0 -2.081016 -0.771185 -0.574258 17 1 0 -2.018495 -1.156827 -1.608626 18 1 0 -3.054582 -1.136796 -0.182516 19 6 0 -2.080950 0.771377 -0.574141 20 1 0 -2.018419 1.157168 -1.608455 21 1 0 -3.054473 1.137013 -0.182317 22 1 0 -0.836012 2.430050 0.189090 23 1 0 -0.836270 -2.430086 0.188758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533302 1.0815035 0.9943565 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.542640887335 -0.000111910692 0.620115497187 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.542640887335 -0.000111910692 0.620115497187 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.542640887335 -0.000111910692 0.620115497187 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.542640887335 -0.000111910692 0.620115497187 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.176280938876 1.322320516192 -1.806313644426 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.176280938876 1.322320516192 -1.806313644426 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.176280938876 1.322320516192 -1.806313644426 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.176280938876 1.322320516192 -1.806313644426 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.176191972995 -1.322088534844 -1.806442145803 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.176191972995 -1.322088534844 -1.806442145803 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.176191972995 -1.322088534844 -1.806442145803 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.176191972995 -1.322088534844 -1.806442145803 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.228205576627 -0.000206379311 2.670797163715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.228205576627 -0.000206379311 2.670797163715 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.557983411159 2.672958840751 -3.187172434522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.557983411159 2.672958840751 -3.187172434522 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.557729887163 -2.672535927494 -3.187414319467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.557729887163 -2.672535927494 -3.187414319467 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.518493178452 -0.000140367730 -0.008108837882 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.518493178452 -0.000140367730 -0.008108837882 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.305310452728 -2.200138563900 -0.461008161794 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.305310452728 -2.200138563900 -0.461008161794 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.305310452728 -2.200138563900 -0.461008161794 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.305310452728 -2.200138563900 -0.461008161794 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.305446760532 2.200105744052 -0.460783284384 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.305446760532 2.200105744052 -0.460783284384 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.305446760532 2.200105744052 -0.460783284384 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.305446760532 2.200105744052 -0.460783284384 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.134351603719 -1.330526032055 2.744802618531 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.134351603719 -1.330526032055 2.744802618531 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.134351603719 -1.330526032055 2.744802618531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.134351603719 -1.330526032055 2.744802618531 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.871890995770 -2.563778272424 0.549706191202 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.871890995770 -2.563778272424 0.549706191202 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.871890995770 -2.563778272424 0.549706191202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.871890995770 -2.563778272424 0.549706191202 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.871631814858 2.563719578858 0.550063349441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.871631814858 2.563719578858 0.550063349441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.871631814858 2.563719578858 0.550063349441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.871631814858 2.563719578858 0.550063349441 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.134236180760 1.330091200021 2.744995370597 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.134236180760 1.330091200021 2.744995370597 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.134236180760 1.330091200021 2.744995370597 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.134236180760 1.330091200021 2.744995370597 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.261798965739 -2.361388694162 4.290048684927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.261798965739 -2.361388694162 4.290048684927 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -0.261577602158 2.360651407775 4.290383166453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -0.261577602158 2.360651407775 4.290383166453 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -3.932550354040 -1.457328387894 -1.085190372664 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 -3.932550354040 -1.457328387894 -1.085190372664 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 -3.932550354040 -1.457328387894 -1.085190372664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -3.932550354040 -1.457328387894 -1.085190372664 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -3.814402827480 -2.186086159878 -3.039862613285 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -3.814402827480 -2.186086159878 -3.039862613285 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 -5.772323505193 -2.148232945574 -0.344905277915 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 -5.772323505193 -2.148232945574 -0.344905277915 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -3.932425468140 1.457691335095 -1.084969274707 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 -3.932425468140 1.457691335095 -1.084969274707 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 -3.932425468140 1.457691335095 -1.084969274707 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -3.932425468140 1.457691335095 -1.084969274707 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.814258962314 2.186730662980 -3.039539470116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.814258962314 2.186730662980 -3.039539470116 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.772117283337 2.148643342905 -0.344529222415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.772117283337 2.148643342905 -0.344529222415 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -1.579833419399 4.592128916769 0.357328291422 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -1.579833419399 4.592128916769 0.357328291422 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -1.580321485377 -4.592197091782 0.356700902346 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -1.580321485377 -4.592197091782 0.356700902346 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6121838647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485118412 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-01 2.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-02 4.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.49D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.31D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16390 -19.16390 -10.28645 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01909 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14144 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36081 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49766 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64146 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77591 0.80107 0.81625 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90782 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02987 Alpha virt. eigenvalues -- 1.06449 1.08628 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19662 1.22467 1.23181 1.24549 1.29741 Alpha virt. eigenvalues -- 1.34490 1.37463 1.43128 1.44014 1.46361 Alpha virt. eigenvalues -- 1.47634 1.48046 1.54390 1.58081 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65742 1.71051 1.72673 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78710 1.85415 1.86717 1.89051 Alpha virt. eigenvalues -- 1.90426 1.93704 1.97112 1.98521 1.99432 Alpha virt. eigenvalues -- 2.01703 2.02781 2.02907 2.07053 2.09496 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17242 2.19876 2.24161 Alpha virt. eigenvalues -- 2.24888 2.28817 2.29747 2.31931 2.32814 Alpha virt. eigenvalues -- 2.36715 2.40700 2.41055 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51508 2.54842 2.59471 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83975 2.85338 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13299 4.01601 4.11850 4.15139 Alpha virt. eigenvalues -- 4.24722 4.28718 4.39000 4.42132 4.46475 Alpha virt. eigenvalues -- 4.52192 4.64573 4.89270 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16390 -19.16390 -10.28645 -10.24268 -10.24215 1 1 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 2 2S 0.00006 0.00027 0.04856 -0.00063 0.00000 3 2PX -0.00004 -0.00018 -0.00075 -0.00005 0.00000 4 2PY -0.00039 0.00009 0.00000 0.00000 -0.00012 5 2PZ -0.00004 -0.00018 -0.00055 -0.00008 0.00000 6 3S -0.00063 -0.00266 -0.01419 0.00283 0.00000 7 3PX 0.00013 0.00056 0.00099 -0.00136 0.00000 8 3PY 0.00105 -0.00025 0.00000 0.00000 -0.00018 9 3PZ 0.00014 0.00057 0.00022 -0.00067 0.00000 10 4XX 0.00003 0.00013 -0.00869 0.00008 0.00000 11 4YY 0.00010 0.00042 -0.00878 -0.00001 0.00000 12 4ZZ 0.00003 0.00011 -0.00871 -0.00005 0.00000 13 4XY 0.00017 -0.00004 0.00000 0.00000 0.00000 14 4XZ 0.00002 0.00010 -0.00003 0.00022 0.00000 15 4YZ 0.00017 -0.00004 0.00000 0.00000 -0.00002 16 2 C 1S -0.00001 0.00000 -0.00015 0.70204 0.70248 17 2S -0.00007 0.00024 -0.00042 0.03470 0.03582 18 2PX -0.00018 0.00021 0.00001 0.00032 0.00027 19 2PY -0.00006 0.00014 0.00014 0.00022 -0.00013 20 2PZ -0.00011 0.00013 0.00000 0.00053 0.00063 21 3S 0.00122 -0.00171 0.00097 -0.00806 -0.02102 22 3PX 0.00098 -0.00071 0.00072 0.00015 -0.00040 23 3PY 0.00036 -0.00064 -0.00052 -0.00078 0.00507 24 3PZ 0.00071 -0.00042 0.00075 -0.00104 -0.00367 25 4XX -0.00010 0.00010 0.00007 -0.00633 -0.00605 26 4YY -0.00014 0.00003 -0.00004 -0.00637 -0.00572 27 4ZZ -0.00006 0.00003 -0.00006 -0.00633 -0.00600 28 4XY -0.00003 0.00009 -0.00004 0.00007 -0.00005 29 4XZ -0.00005 0.00006 0.00015 0.00017 0.00015 30 4YZ -0.00001 0.00007 0.00001 -0.00011 -0.00003 31 3 C 1S 0.00001 0.00000 -0.00015 0.70213 -0.70240 32 2S 0.00017 0.00019 -0.00042 0.03470 -0.03581 33 2PX 0.00026 0.00011 0.00001 0.00032 -0.00027 34 2PY -0.00012 -0.00010 -0.00014 -0.00022 -0.00013 35 2PZ 0.00016 0.00007 0.00000 0.00053 -0.00063 36 3S -0.00186 -0.00098 0.00097 -0.00806 0.02102 37 3PX -0.00119 -0.00020 0.00072 0.00015 0.00040 38 3PY 0.00061 0.00041 0.00052 0.00078 0.00507 39 3PZ -0.00082 -0.00006 0.00075 -0.00103 0.00367 40 4XX 0.00014 0.00004 0.00007 -0.00634 0.00605 41 4YY 0.00013 -0.00004 -0.00004 -0.00637 0.00572 42 4ZZ 0.00006 0.00000 -0.00006 -0.00633 0.00600 43 4XY -0.00007 -0.00007 0.00004 -0.00007 -0.00005 44 4XZ 0.00007 0.00003 0.00015 0.00017 -0.00015 45 4YZ -0.00004 -0.00006 -0.00001 0.00011 -0.00003 46 4 H 1S 0.00003 0.00015 -0.00007 -0.00013 0.00000 47 2S 0.00001 0.00003 0.00284 -0.00028 0.00000 48 5 H 1S 0.00000 0.00012 0.00006 -0.00022 -0.00011 49 2S 0.00005 0.00014 0.00034 0.00161 0.00052 50 6 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 51 2S 0.00001 0.00015 0.00034 0.00161 -0.00052 52 7 H 1S 0.00004 0.00016 -0.00019 -0.00008 0.00000 53 2S 0.00002 0.00008 0.00242 0.00011 0.00000 54 8 O 1S 0.84491 0.52117 -0.00008 -0.00004 0.00015 55 2S 0.02187 0.01356 -0.00008 0.00002 0.00046 56 2PX -0.00021 -0.00012 -0.00008 0.00008 -0.00005 57 2PY 0.00074 0.00044 0.00000 0.00003 0.00004 58 2PZ -0.00009 -0.00003 -0.00006 0.00007 -0.00001 59 3S 0.01116 0.00671 0.00171 0.00046 -0.00429 60 3PX -0.00037 -0.00011 0.00059 -0.00046 0.00080 61 3PY 0.00027 0.00029 -0.00011 -0.00060 -0.00050 62 3PZ -0.00013 -0.00007 0.00043 -0.00024 0.00001 63 4XX -0.00698 -0.00428 -0.00019 -0.00020 0.00042 64 4YY -0.00702 -0.00437 -0.00051 -0.00005 0.00042 65 4ZZ -0.00698 -0.00428 -0.00007 -0.00008 0.00036 66 4XY -0.00001 0.00000 -0.00017 0.00008 -0.00015 67 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 68 4YZ -0.00001 -0.00001 -0.00018 0.00005 -0.00012 69 9 O 1S -0.52116 0.84492 -0.00008 -0.00004 -0.00015 70 2S -0.01346 0.02193 -0.00008 0.00002 -0.00046 71 2PX 0.00013 -0.00020 -0.00008 0.00008 0.00005 72 2PY 0.00046 -0.00072 0.00000 -0.00003 0.00004 73 2PZ 0.00006 -0.00007 -0.00006 0.00007 0.00001 74 3S -0.00696 0.01100 0.00171 0.00047 0.00429 75 3PX 0.00028 -0.00027 0.00059 -0.00046 -0.00080 76 3PY 0.00011 -0.00038 0.00011 0.00060 -0.00050 77 3PZ 0.00009 -0.00012 0.00043 -0.00024 -0.00001 78 4XX 0.00432 -0.00696 -0.00019 -0.00020 -0.00042 79 4YY 0.00431 -0.00705 -0.00051 -0.00005 -0.00042 80 4ZZ 0.00432 -0.00696 -0.00007 -0.00008 -0.00036 81 4XY -0.00001 0.00000 0.00017 -0.00008 -0.00015 82 4XZ 0.00000 -0.00004 -0.00017 -0.00028 -0.00034 83 4YZ -0.00001 0.00001 0.00018 -0.00005 -0.00012 84 10 C 1S 0.00003 0.00000 -0.00006 -0.00014 0.00016 85 2S 0.00008 -0.00002 -0.00013 -0.00024 0.00048 86 2PX 0.00006 0.00002 -0.00009 -0.00004 0.00000 87 2PY -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 88 2PZ -0.00003 -0.00001 -0.00001 0.00016 -0.00016 89 3S -0.00089 0.00025 0.00131 -0.00004 -0.00142 90 3PX -0.00006 0.00001 0.00006 0.00006 -0.00032 91 3PY -0.00028 0.00005 -0.00025 0.00031 -0.00161 92 3PZ 0.00030 -0.00005 -0.00036 -0.00015 -0.00004 93 4XX 0.00008 0.00000 -0.00011 -0.00013 0.00018 94 4YY 0.00006 0.00001 -0.00006 -0.00013 0.00015 95 4ZZ 0.00004 0.00000 -0.00004 -0.00011 0.00011 96 4XY -0.00001 0.00001 -0.00002 0.00006 -0.00008 97 4XZ -0.00002 -0.00001 0.00002 -0.00006 0.00005 98 4YZ 0.00001 0.00000 0.00001 0.00004 0.00003 99 11 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 100 2S -0.00010 -0.00004 0.00017 -0.00048 0.00101 101 2PX 0.00005 0.00004 0.00002 -0.00004 -0.00003 102 2PY 0.00001 0.00000 0.00004 -0.00005 0.00009 103 2PZ 0.00002 0.00001 0.00000 -0.00004 0.00014 104 3S 0.00092 0.00021 -0.00123 0.00201 -0.00438 105 3PX -0.00017 -0.00020 -0.00029 0.00110 -0.00154 106 3PY 0.00037 0.00003 -0.00060 0.00031 -0.00116 107 3PZ -0.00024 -0.00024 -0.00042 -0.00013 -0.00011 108 4XX 0.00004 0.00001 0.00004 -0.00004 0.00007 109 4YY 0.00001 0.00000 0.00004 -0.00019 0.00026 110 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 111 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 112 4XZ 0.00001 0.00000 -0.00003 -0.00010 0.00014 113 4YZ -0.00002 -0.00002 -0.00001 -0.00001 0.00004 114 12 C 1S 0.00001 -0.00001 0.00005 -0.00007 -0.00019 115 2S 0.00007 -0.00008 0.00017 -0.00048 -0.00101 116 2PX -0.00003 0.00006 0.00002 -0.00004 0.00003 117 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 118 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 119 3S -0.00073 0.00060 -0.00123 0.00201 0.00438 120 3PX 0.00006 -0.00025 -0.00029 0.00110 0.00154 121 3PY 0.00031 -0.00019 0.00060 -0.00031 -0.00116 122 3PZ 0.00010 -0.00032 -0.00042 -0.00013 0.00011 123 4XX -0.00003 0.00003 0.00004 -0.00004 -0.00007 124 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 125 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 126 4XY 0.00000 0.00002 0.00004 -0.00010 -0.00017 127 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 128 4YZ -0.00001 0.00002 0.00001 0.00001 0.00004 129 13 C 1S -0.00003 0.00001 -0.00006 -0.00014 -0.00016 130 2S -0.00008 0.00002 -0.00013 -0.00024 -0.00048 131 2PX -0.00004 0.00004 -0.00009 -0.00004 0.00000 132 2PY -0.00001 0.00002 0.00002 0.00005 -0.00004 133 2PZ 0.00002 -0.00003 -0.00001 0.00016 0.00016 134 3S 0.00091 -0.00017 0.00131 -0.00004 0.00142 135 3PX 0.00006 -0.00002 0.00006 0.00006 0.00032 136 3PY -0.00027 0.00008 0.00025 -0.00031 -0.00161 137 3PZ -0.00029 0.00009 -0.00036 -0.00015 0.00004 138 4XX -0.00007 0.00004 -0.00011 -0.00013 -0.00018 139 4YY -0.00004 0.00004 -0.00006 -0.00013 -0.00015 140 4ZZ -0.00003 0.00002 -0.00004 -0.00011 -0.00011 141 4XY -0.00002 0.00000 0.00002 -0.00006 -0.00008 142 4XZ 0.00001 -0.00002 0.00002 -0.00006 -0.00005 143 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 144 14 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 145 2S -0.00003 0.00000 -0.00023 -0.00002 -0.00006 146 15 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 147 2S 0.00003 -0.00002 -0.00023 -0.00002 0.00006 148 16 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00004 149 2S 0.00013 0.00005 -0.00005 -0.00012 0.00011 150 2PX 0.00001 0.00000 -0.00001 -0.00014 0.00013 151 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 152 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 153 3S -0.00097 -0.00027 0.00014 0.00028 0.00031 154 3PX -0.00050 -0.00012 0.00023 0.00036 -0.00039 155 3PY -0.00011 0.00011 0.00017 -0.00004 0.00019 156 3PZ -0.00011 -0.00006 0.00008 -0.00035 0.00053 157 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 158 4YY 0.00002 0.00002 -0.00003 -0.00006 0.00005 159 4ZZ 0.00002 0.00001 -0.00001 -0.00003 0.00003 160 4XY 0.00000 0.00001 0.00001 -0.00003 -0.00001 161 4XZ -0.00002 -0.00001 0.00002 -0.00002 0.00001 162 4YZ 0.00001 0.00000 0.00001 -0.00002 0.00006 163 17 H 1S 0.00007 0.00002 -0.00002 -0.00005 0.00005 164 2S -0.00003 -0.00001 0.00006 -0.00037 0.00027 165 18 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 166 2S 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H 1S 0.53124 164 2S 0.34273 165 18 H 1S 0.52576 166 2S 0.32936 167 19 C 1S 1.99221 168 2S 0.68115 169 2PX 0.70430 170 2PY 0.68831 171 2PZ 0.70885 172 3S 0.58526 173 3PX 0.30525 174 3PY 0.26734 175 3PZ 0.31050 176 4XX 0.00285 177 4YY -0.00231 178 4ZZ 0.00533 179 4XY 0.00729 180 4XZ 0.00598 181 4YZ 0.00733 182 20 H 1S 0.53124 183 2S 0.34273 184 21 H 1S 0.52576 185 2S 0.32936 186 22 H 1S 0.53324 187 2S 0.33864 188 23 H 1S 0.53324 189 2S 0.33865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669262 -0.053338 -0.053337 0.361530 0.005552 0.005552 2 C -0.053338 4.932036 0.471452 0.003749 0.367982 -0.040673 3 C -0.053337 0.471452 4.932032 0.003750 -0.040672 0.367979 4 H 0.361530 0.003749 0.003750 0.626094 -0.000345 -0.000345 5 H 0.005552 0.367982 -0.040672 -0.000345 0.562673 -0.001619 6 H 0.005552 -0.040673 0.367979 -0.000345 -0.001619 0.562677 7 H 0.355660 0.004158 0.004158 -0.059681 0.000066 0.000066 8 O 0.250638 -0.036304 0.226592 -0.044660 0.002058 -0.034808 9 O 0.250638 0.226592 -0.036304 -0.044660 -0.034811 0.002058 10 C -0.000110 -0.036073 -0.021698 -0.000764 0.001386 0.000171 11 C 0.000364 -0.012651 0.159138 0.001403 0.002269 -0.034842 12 C 0.000364 0.159141 -0.012650 0.001404 -0.034838 0.002269 13 C -0.000110 -0.021704 -0.036081 -0.000764 0.000171 0.001386 14 H -0.000235 0.000524 0.000658 0.001128 0.000013 -0.000176 15 H -0.000235 0.000658 0.000524 0.001128 -0.000176 0.000013 16 C -0.000034 -0.012985 -0.025151 -0.000039 0.000142 -0.002550 17 H -0.000011 0.000641 -0.006431 -0.000003 -0.000586 0.008630 18 H 0.000001 0.000493 0.002911 0.000002 0.000025 -0.000344 19 C -0.000034 -0.025155 -0.012989 -0.000039 -0.002550 0.000142 20 H -0.000011 -0.006430 0.000641 -0.000003 0.008629 -0.000586 21 H 0.000001 0.002911 0.000493 0.000002 -0.000344 0.000025 22 H -0.000118 -0.014496 0.001639 -0.000006 -0.000546 -0.000062 23 H -0.000118 0.001638 -0.014493 -0.000006 -0.000062 -0.000545 7 8 9 10 11 12 1 C 0.355660 0.250638 0.250638 -0.000110 0.000364 0.000364 2 C 0.004158 -0.036304 0.226592 -0.036073 -0.012651 0.159141 3 C 0.004158 0.226592 -0.036304 -0.021698 0.159138 -0.012650 4 H -0.059681 -0.044660 -0.044660 -0.000764 0.001403 0.001404 5 H 0.000066 0.002058 -0.034811 0.001386 0.002269 -0.034838 6 H 0.000066 -0.034808 0.002058 0.000171 -0.034842 0.002269 7 H 0.620094 -0.037544 -0.037543 0.000462 -0.000134 -0.000134 8 O -0.037544 8.234619 -0.040874 0.003094 -0.032988 -0.000167 9 O -0.037543 -0.040874 8.234627 0.002955 -0.000166 -0.032991 10 C 0.000462 0.003094 0.002955 4.882610 0.527973 -0.040478 11 C -0.000134 -0.032988 -0.000166 0.527973 5.034189 -0.023545 12 C -0.000134 -0.000167 -0.032991 -0.040478 -0.023545 5.034185 13 C 0.000462 0.002956 0.003095 0.551384 -0.040480 0.527972 14 H -0.000005 0.000094 -0.000046 0.368951 -0.050517 0.005937 15 H -0.000005 -0.000046 0.000094 -0.050670 0.005937 -0.050517 16 C 0.000005 0.000866 0.000257 -0.024937 0.365907 -0.038508 17 H 0.000000 0.000187 -0.000005 0.004050 -0.039163 0.002019 18 H 0.000000 -0.000042 -0.000001 -0.006290 -0.033028 0.002073 19 C 0.000005 0.000257 0.000866 -0.029303 -0.038508 0.365900 20 H 0.000000 -0.000005 0.000187 0.000771 0.002020 -0.039161 21 H 0.000000 -0.000001 -0.000042 0.002366 0.002072 -0.033026 22 H 0.000001 -0.000020 0.001671 0.006847 0.000278 0.361982 23 H 0.000001 0.001670 -0.000020 -0.036894 0.361982 0.000278 13 14 15 16 17 18 1 C -0.000110 -0.000235 -0.000235 -0.000034 -0.000011 0.000001 2 C -0.021704 0.000524 0.000658 -0.012985 0.000641 0.000493 3 C -0.036081 0.000658 0.000524 -0.025151 -0.006431 0.002911 4 H -0.000764 0.001128 0.001128 -0.000039 -0.000003 0.000002 5 H 0.000171 0.000013 -0.000176 0.000142 -0.000586 0.000025 6 H 0.001386 -0.000176 0.000013 -0.002550 0.008630 -0.000344 7 H 0.000462 -0.000005 -0.000005 0.000005 0.000000 0.000000 8 O 0.002956 0.000094 -0.000046 0.000866 0.000187 -0.000042 9 O 0.003095 -0.000046 0.000094 0.000257 -0.000005 -0.000001 10 C 0.551384 0.368951 -0.050670 -0.024937 0.004050 -0.006290 11 C -0.040480 -0.050517 0.005937 0.365907 -0.039163 -0.033028 12 C 0.527972 0.005937 -0.050517 -0.038508 0.002019 0.002073 13 C 4.882633 -0.050670 0.368951 -0.029303 0.000771 0.002366 14 H -0.050670 0.612706 -0.007234 0.005176 -0.000175 -0.000024 15 H 0.368951 -0.007234 0.612707 -0.000131 0.000015 0.000005 16 C -0.029303 0.005176 -0.000131 5.086062 0.359017 0.363284 17 H 0.000771 -0.000175 0.000015 0.359017 0.627276 -0.042685 18 H 0.002366 -0.000024 0.000005 0.363284 -0.042685 0.608948 19 C -0.024937 -0.000131 0.005176 0.334350 -0.030678 -0.035439 20 H 0.004050 0.000015 -0.000175 -0.030678 -0.012256 0.004905 21 H -0.006291 0.000005 -0.000024 -0.035438 0.004905 -0.011027 22 H -0.036894 -0.000140 -0.007364 0.005493 -0.000179 -0.000119 23 H 0.006847 -0.007364 -0.000140 -0.051165 -0.001365 -0.000898 19 20 21 22 23 1 C -0.000034 -0.000011 0.000001 -0.000118 -0.000118 2 C -0.025155 -0.006430 0.002911 -0.014496 0.001638 3 C -0.012989 0.000641 0.000493 0.001639 -0.014493 4 H -0.000039 -0.000003 0.000002 -0.000006 -0.000006 5 H -0.002550 0.008629 -0.000344 -0.000546 -0.000062 6 H 0.000142 -0.000586 0.000025 -0.000062 -0.000545 7 H 0.000005 0.000000 0.000000 0.000001 0.000001 8 O 0.000257 -0.000005 -0.000001 -0.000020 0.001670 9 O 0.000866 0.000187 -0.000042 0.001671 -0.000020 10 C -0.029303 0.000771 0.002366 0.006847 -0.036894 11 C -0.038508 0.002020 0.002072 0.000278 0.361982 12 C 0.365900 -0.039161 -0.033026 0.361982 0.000278 13 C -0.024937 0.004050 -0.006291 -0.036894 0.006847 14 H -0.000131 0.000015 0.000005 -0.000140 -0.007364 15 H 0.005176 -0.000175 -0.000024 -0.007364 -0.000140 16 C 0.334350 -0.030678 -0.035438 0.005493 -0.051165 17 H -0.030678 -0.012256 0.004905 -0.000179 -0.001365 18 H -0.035439 0.004905 -0.011027 -0.000119 -0.000898 19 C 5.086074 0.359017 0.363282 -0.051164 0.005494 20 H 0.359017 0.627274 -0.042683 -0.001365 -0.000179 21 H 0.363282 -0.042683 0.608947 -0.000898 -0.000119 22 H -0.051164 -0.001365 -0.000898 0.607344 -0.000004 23 H 0.005494 -0.000179 -0.000119 -0.000004 0.607345 Mulliken charges: 1 1 C 0.208128 2 C 0.087833 3 C 0.087840 4 H 0.151123 5 H 0.165583 6 H 0.165583 7 H 0.149908 8 O -0.495574 9 O -0.495576 10 C -0.105803 11 C -0.157513 12 C -0.157509 13 C -0.105814 14 H 0.121512 15 H 0.121510 16 C -0.269640 17 H 0.126024 18 H 0.144882 19 C -0.269637 20 H 0.126023 21 H 0.144882 22 H 0.128119 23 H 0.128116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509159 2 C 0.253416 3 C 0.253423 8 O -0.495574 9 O -0.495576 10 C 0.015709 11 C -0.029398 12 C -0.029390 13 C 0.015696 16 C 0.001267 19 C 0.001268 APT charges: 1 1 C -0.524153 2 C -0.353737 3 C -0.353752 4 H 0.304447 5 H 0.483253 6 H 0.483227 7 H 0.634350 8 O -0.333012 9 O -0.333017 10 C -0.497399 11 C -0.482152 12 C -0.482150 13 C -0.497405 14 H 0.489242 15 H 0.489233 16 C -0.945903 17 H 0.407762 18 H 0.558135 19 C -0.945897 20 H 0.407764 21 H 0.558127 22 H 0.466507 23 H 0.466529 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414645 2 C 0.129515 3 C 0.129475 8 O -0.333012 9 O -0.333017 10 C -0.008157 11 C -0.015623 12 C -0.015643 13 C -0.008172 16 C 0.019994 19 C 0.019994 Electronic spatial extent (au): = 1410.8397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4378 Y= 0.0000 Z= -0.6645 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6262 YY= -66.2822 ZZ= -62.7794 XY= -0.0002 XZ= 3.8729 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0635 YY= -1.7196 ZZ= 1.7832 XY= -0.0002 XZ= 3.8729 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3716 YYY= 0.0005 ZZZ= -3.1504 XYY= -4.3871 XXY= -0.0012 XXZ= 2.3022 XZZ= 9.8000 YZZ= -0.0003 YYZ= -2.9588 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6373 YYYY= -455.1761 ZZZZ= -374.2120 XXXY= -0.0039 XXXZ= 9.5846 YYYX= 0.0019 YYYZ= -0.0013 ZZZX= 10.5868 ZZZY= -0.0002 XXYY= -266.3645 XXZZ= -239.5752 YYZZ= -133.3003 XXYZ= -0.0002 YYXZ= 2.6218 ZZXY= 0.0005 N-N= 6.586121838647D+02 E-N=-2.482293539124D+03 KE= 4.957892192840D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163902 29.027120 2 O -19.163898 29.027158 3 O -10.286455 15.889739 4 O -10.242685 15.882574 5 O -10.242149 15.893710 6 O -10.187131 15.881951 7 O -10.187126 15.889073 8 O -10.186831 15.885210 9 O -10.186666 15.891337 10 O -10.168971 15.876888 11 O -10.168463 15.886273 12 O -1.082298 2.281180 13 O -0.993385 2.765537 14 O -0.837188 1.387769 15 O -0.757765 1.701600 16 O -0.738129 1.479148 17 O -0.733938 1.508614 18 O -0.638593 1.878889 19 O -0.608260 1.657961 20 O -0.605049 1.474700 21 O -0.588937 1.404261 22 O -0.528068 1.220339 23 O -0.500991 1.094767 24 O -0.491872 1.131499 25 O -0.473671 1.379824 26 O -0.455839 1.073746 27 O -0.443114 1.579180 28 O -0.425374 1.499238 29 O -0.410445 1.463118 30 O -0.399141 1.225084 31 O -0.392709 1.412514 32 O -0.383716 1.619334 33 O -0.360429 1.478015 34 O -0.355798 1.406826 35 O -0.342286 2.176052 36 O -0.331819 1.831612 37 O -0.323117 1.599546 38 O -0.319420 1.390267 39 O -0.273356 1.543165 40 O -0.198838 1.477139 41 O -0.186874 1.722652 42 V 0.005927 1.530659 43 V 0.019094 1.559233 44 V 0.078062 0.905447 45 V 0.101099 1.301785 46 V 0.106981 1.765972 47 V 0.113313 0.960014 48 V 0.129695 1.412584 49 V 0.136535 1.020826 50 V 0.141438 1.650802 51 V 0.145591 1.326841 52 V 0.165784 1.506860 53 V 0.171158 1.265965 54 V 0.177470 2.081809 55 V 0.186048 1.325563 56 V 0.193998 1.257378 57 V 0.201052 1.189911 58 V 0.204919 1.857675 59 V 0.242648 1.294860 60 V 0.243553 1.344178 61 V 0.246197 1.479936 62 V 0.309023 1.659781 63 V 0.313258 1.479132 64 V 0.327756 1.969900 65 V 0.360812 2.360617 66 V 0.434732 1.985519 67 V 0.467523 1.773539 68 V 0.477465 1.914359 69 V 0.497657 1.773138 70 V 0.506209 2.037054 71 V 0.524945 2.185498 72 V 0.535790 2.539174 73 V 0.537508 1.838509 74 V 0.567296 1.920607 75 V 0.568552 2.043427 76 V 0.577422 1.970547 77 V 0.583402 2.334080 78 V 0.604425 2.045878 79 V 0.641463 2.022164 80 V 0.652260 2.614627 81 V 0.659468 2.489486 82 V 0.688220 2.482729 83 V 0.702198 2.264470 84 V 0.726613 2.406905 85 V 0.744896 2.523335 86 V 0.774383 2.631105 87 V 0.775907 2.354022 88 V 0.801065 2.692952 89 V 0.816251 2.476624 90 V 0.837233 2.554461 91 V 0.837936 2.585429 92 V 0.848583 2.554614 93 V 0.848771 2.770737 94 V 0.863251 2.746194 95 V 0.864887 2.527253 96 V 0.880524 2.371443 97 V 0.884232 2.798351 98 V 0.892383 2.699313 99 V 0.893259 2.452185 100 V 0.907817 2.747528 101 V 0.938232 2.572304 102 V 0.944833 2.524308 103 V 0.954402 2.755040 104 V 0.962555 2.530394 105 V 0.982517 2.441363 106 V 1.029868 2.690090 107 V 1.064494 2.450786 108 V 1.086284 2.993997 109 V 1.122034 2.877211 110 V 1.144942 2.503124 111 V 1.147207 2.554092 112 V 1.196622 2.585913 113 V 1.224675 2.451377 114 V 1.231806 2.876505 115 V 1.245494 2.478664 116 V 1.297414 2.511425 117 V 1.344898 2.607649 118 V 1.374635 3.124307 119 V 1.431281 2.578155 120 V 1.440144 2.656704 121 V 1.463607 2.576162 122 V 1.476345 2.705645 123 V 1.480458 2.654433 124 V 1.543897 2.793803 125 V 1.580806 2.915984 126 V 1.633083 2.802615 127 V 1.652824 2.866686 128 V 1.657424 2.802514 129 V 1.710510 2.860726 130 V 1.726733 2.975201 131 V 1.756310 2.871161 132 V 1.763785 3.101091 133 V 1.787102 3.000138 134 V 1.854153 3.079455 135 V 1.867171 3.244022 136 V 1.890507 3.359294 137 V 1.904260 3.244878 138 V 1.937036 3.850762 139 V 1.971119 3.351483 140 V 1.985213 3.390091 141 V 1.994319 3.627020 142 V 2.017027 3.348383 143 V 2.027810 3.710550 144 V 2.029070 3.573583 145 V 2.070530 3.515232 146 V 2.094962 3.415762 147 V 2.120242 3.509908 148 V 2.152107 3.660101 149 V 2.172421 3.668793 150 V 2.198757 3.524719 151 V 2.241607 3.550251 152 V 2.248879 3.642969 153 V 2.288174 3.667128 154 V 2.297467 3.636180 155 V 2.319312 3.622423 156 V 2.328137 3.671645 157 V 2.367154 3.732886 158 V 2.407002 3.698387 159 V 2.410549 3.830565 160 V 2.447958 3.862737 161 V 2.458524 3.838739 162 V 2.462212 3.861128 163 V 2.515077 3.921281 164 V 2.548423 4.010476 165 V 2.594712 4.321054 166 V 2.632898 4.380316 167 V 2.658542 4.255604 168 V 2.685532 4.264812 169 V 2.695450 4.394503 170 V 2.700894 4.328809 171 V 2.735173 4.248743 172 V 2.755508 4.280750 173 V 2.839752 4.447280 174 V 2.853383 4.627174 175 V 2.869584 4.634601 176 V 2.939308 4.756071 177 V 3.125339 4.954396 178 V 3.132989 4.821363 179 V 4.016012 10.859691 180 V 4.118499 10.602656 181 V 4.151389 10.153235 182 V 4.247223 10.260267 183 V 4.287180 10.375153 184 V 4.390004 10.568931 185 V 4.421323 10.507799 186 V 4.464755 10.424796 187 V 4.521919 10.546775 188 V 4.645725 10.712824 189 V 4.892699 11.636628 Total kinetic energy from orbitals= 4.957892192840D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.795 0.004 173.587 -16.428 0.000 165.689 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 0.022874407 -0.000002800 -0.021295576 2 6 -0.004287118 -0.014643304 0.020504068 3 6 -0.004290103 0.014651242 0.020492610 4 1 -0.008497796 0.000000166 -0.002826732 5 1 -0.000359044 0.003914886 -0.011770625 6 1 -0.000364417 -0.003915701 -0.011770960 7 1 -0.000564615 0.000000527 0.007631217 8 8 -0.003999149 -0.018078405 -0.000473800 9 8 -0.004002267 0.018079722 -0.000474963 10 6 0.004971072 -0.015254406 0.013700623 11 6 -0.011015765 -0.001656177 -0.018275784 12 6 -0.011014568 0.001651651 -0.018282447 13 6 0.004969087 0.015255683 0.013700121 14 1 -0.001478832 0.000387566 -0.000140910 15 1 -0.001478767 -0.000387469 -0.000140701 16 6 0.014056493 0.008920120 -0.000099249 17 1 -0.000765589 0.000225045 0.004951816 18 1 -0.005670318 -0.002518256 -0.003752512 19 6 0.014054660 -0.008923551 -0.000097777 20 1 -0.000765564 -0.000224071 0.004953601 21 1 -0.005669771 0.002518350 -0.003753293 22 1 0.001650641 -0.000154633 0.003611448 23 1 0.001647322 0.000153815 0.003609824 ------------------------------------------------------------------- Cartesian Forces: Max 0.022874407 RMS 0.009300647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479356 RMS 0.003592005 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07206 0.07279 0.07505 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19124 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29994 0.30414 0.31515 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41544 0.41729 0.43884 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 -0.55187 -0.55187 0.18632 -0.18631 -0.14234 D17 R5 D41 D61 D62 1 0.14233 0.13195 -0.12184 0.12184 0.12041 RFO step: Lambda0=4.225662910D-03 Lambda=-1.19734170D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930200 RMS(Int)= 0.00049649 Iteration 2 RMS(Cart)= 0.00048865 RMS(Int)= 0.00016083 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R2 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R3 2.74589 -0.01548 0.00000 -0.04367 -0.04347 2.70243 R4 2.74590 -0.01548 0.00000 -0.04368 -0.04347 2.70242 R5 2.64441 0.00248 0.00000 -0.02292 -0.02276 2.62165 R6 2.02812 0.00530 0.00000 0.00886 0.00886 2.03699 R7 2.66727 -0.00892 0.00000 -0.03076 -0.03084 2.63642 R8 4.04764 0.00083 0.00000 0.18362 0.18375 4.23138 R9 2.02812 0.00530 0.00000 0.00886 0.00886 2.03698 R10 2.66727 -0.00892 0.00000 -0.03076 -0.03085 2.63642 R11 4.04772 0.00083 0.00000 0.18362 0.18374 4.23146 R12 2.62361 0.01191 0.00000 -0.00452 -0.00466 2.61895 R13 2.66062 -0.01157 0.00000 0.00281 0.00252 2.66313 R14 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R15 2.85367 0.00362 0.00000 0.00564 0.00559 2.85926 R16 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R17 2.62361 0.01191 0.00000 -0.00452 -0.00466 2.61895 R18 2.85368 0.00361 0.00000 0.00563 0.00559 2.85927 R19 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R20 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R21 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R22 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R23 2.91502 0.00339 0.00000 0.01877 0.01865 2.93367 R24 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R25 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08259 A1 2.03079 -0.00764 0.00000 -0.07376 -0.07368 1.95711 A2 1.89742 0.00171 0.00000 0.01533 0.01503 1.91244 A3 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A4 1.88611 0.00076 0.00000 0.01879 0.01839 1.90451 A5 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A6 1.85873 0.00363 0.00000 0.01215 0.01206 1.87079 A7 2.29951 -0.00319 0.00000 -0.03810 -0.03818 2.26133 A8 1.90620 -0.00307 0.00000 -0.00136 -0.00144 1.90475 A9 1.88252 -0.00061 0.00000 -0.00883 -0.00861 1.87391 A10 1.94729 0.00302 0.00000 0.03836 0.03848 1.98577 A11 1.53334 0.00225 0.00000 0.00124 0.00040 1.53375 A12 1.77878 0.00559 0.00000 0.01675 0.01667 1.79545 A13 2.29950 -0.00319 0.00000 -0.03809 -0.03817 2.26133 A14 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A15 1.88258 -0.00062 0.00000 -0.00887 -0.00865 1.87393 A16 1.94732 0.00302 0.00000 0.03834 0.03847 1.98579 A17 1.53325 0.00226 0.00000 0.00127 0.00044 1.53368 A18 1.77879 0.00559 0.00000 0.01675 0.01666 1.79545 A19 1.86978 0.00120 0.00000 -0.00281 -0.00281 1.86696 A20 1.86978 0.00120 0.00000 -0.00281 -0.00281 1.86696 A21 2.06024 -0.00030 0.00000 0.00496 0.00481 2.06504 A22 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A23 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A24 1.70231 0.00252 0.00000 0.00317 0.00318 1.70549 A25 1.66227 0.00103 0.00000 -0.01263 -0.01279 1.64948 A26 1.71232 0.00001 0.00000 0.00306 0.00325 1.71557 A27 2.09449 0.00006 0.00000 0.00586 0.00601 2.10049 A28 2.09654 -0.00076 0.00000 -0.00752 -0.00767 2.08887 A29 2.01602 -0.00078 0.00000 0.00429 0.00427 2.02030 A30 1.70236 0.00252 0.00000 0.00316 0.00317 1.70553 A31 1.66229 0.00103 0.00000 -0.01263 -0.01280 1.64949 A32 1.71224 0.00002 0.00000 0.00309 0.00327 1.71552 A33 2.09447 0.00006 0.00000 0.00586 0.00601 2.10048 A34 2.09654 -0.00076 0.00000 -0.00753 -0.00767 2.08887 A35 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A36 2.06023 -0.00030 0.00000 0.00496 0.00480 2.06504 A37 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A38 2.10991 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A39 1.93895 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A40 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A41 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A42 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A43 1.92714 0.00171 0.00000 0.00917 0.00916 1.93630 A44 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A45 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A46 1.93895 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A47 1.87873 0.00169 0.00000 0.00319 0.00325 1.88198 A48 1.92714 0.00171 0.00000 0.00917 0.00916 1.93630 A49 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A50 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 D1 1.88894 0.00396 0.00000 0.05222 0.05244 1.94138 D2 -2.17553 -0.00393 0.00000 -0.01701 -0.01728 -2.19281 D3 -0.15268 -0.00084 0.00000 0.02008 0.02009 -0.13259 D4 -1.88895 -0.00396 0.00000 -0.05221 -0.05243 -1.94138 D5 2.17552 0.00393 0.00000 0.01702 0.01729 2.19282 D6 0.15268 0.00084 0.00000 -0.02008 -0.02008 0.13259 D7 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D8 2.55537 -0.00564 0.00000 0.01341 0.01313 2.56849 D9 -1.80787 -0.00091 0.00000 0.02784 0.02751 -1.78036 D10 -2.55542 0.00564 0.00000 -0.01338 -0.01310 -2.56852 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D12 1.91994 0.00474 0.00000 0.01445 0.01440 1.93434 D13 1.80786 0.00091 0.00000 -0.02784 -0.02751 1.78035 D14 -1.91991 -0.00474 0.00000 -0.01444 -0.01439 -1.93431 D15 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D16 -0.09651 -0.00019 0.00000 0.01346 0.01336 -0.08315 D17 -2.77827 0.00602 0.00000 0.02782 0.02791 -2.75036 D18 1.89182 0.00060 0.00000 0.01094 0.01102 1.90284 D19 0.99928 -0.00063 0.00000 -0.00377 -0.00366 0.99562 D20 -1.11683 -0.00138 0.00000 -0.00772 -0.00772 -1.12455 D21 3.12890 -0.00079 0.00000 -0.01004 -0.01003 3.11887 D22 -2.95431 -0.00331 0.00000 -0.04669 -0.04663 -3.00095 D23 1.21276 -0.00406 0.00000 -0.05063 -0.05070 1.16206 D24 -0.82470 -0.00347 0.00000 -0.05296 -0.05300 -0.87770 D25 -1.00654 0.00050 0.00000 -0.00646 -0.00623 -1.01276 D26 -3.12265 -0.00025 0.00000 -0.01041 -0.01029 -3.13294 D27 1.12308 0.00034 0.00000 -0.01274 -0.01259 1.11048 D28 0.09652 0.00019 0.00000 -0.01348 -0.01338 0.08314 D29 2.77830 -0.00602 0.00000 -0.02783 -0.02792 2.75038 D30 -1.89189 -0.00059 0.00000 -0.01092 -0.01100 -1.90288 D31 -0.99934 0.00063 0.00000 0.00378 0.00367 -0.99567 D32 1.11677 0.00138 0.00000 0.00773 0.00773 1.12450 D33 -3.12896 0.00079 0.00000 0.01005 0.01004 -3.11892 D34 2.95429 0.00331 0.00000 0.04668 0.04663 3.00092 D35 -1.21279 0.00406 0.00000 0.05062 0.05069 -1.16210 D36 0.82467 0.00347 0.00000 0.05295 0.05300 0.87767 D37 1.00650 -0.00050 0.00000 0.00646 0.00623 1.01273 D38 3.12261 0.00025 0.00000 0.01041 0.01029 3.13290 D39 -1.12312 -0.00034 0.00000 0.01274 0.01260 -1.11052 D40 1.13620 -0.00078 0.00000 0.00661 0.00641 1.14261 D41 -0.61842 -0.00355 0.00000 0.01816 0.01812 -0.60029 D42 2.95064 0.00061 0.00000 0.01014 0.01010 2.96074 D43 -1.81402 0.00074 0.00000 0.03453 0.03437 -1.77965 D44 2.71455 -0.00202 0.00000 0.04607 0.04608 2.76063 D45 0.00043 0.00214 0.00000 0.03806 0.03806 0.03848 D46 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D47 -2.95168 0.00154 0.00000 0.02831 0.02844 -2.92324 D48 2.95167 -0.00154 0.00000 -0.02831 -0.02844 2.92324 D49 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D50 0.98584 -0.00062 0.00000 -0.01074 -0.01066 0.97519 D51 2.99036 -0.00109 0.00000 -0.01401 -0.01390 2.97646 D52 -1.18883 -0.00059 0.00000 -0.01617 -0.01597 -1.20480 D53 2.76314 0.00298 0.00000 -0.01345 -0.01349 2.74965 D54 -1.51553 0.00251 0.00000 -0.01672 -0.01673 -1.53226 D55 0.58846 0.00301 0.00000 -0.01888 -0.01880 0.56966 D56 -0.78704 -0.00100 0.00000 -0.00861 -0.00861 -0.79565 D57 1.21747 -0.00147 0.00000 -0.01188 -0.01185 1.20562 D58 -2.96172 -0.00097 0.00000 -0.01404 -0.01392 -2.97564 D59 -1.13622 0.00078 0.00000 -0.00661 -0.00640 -1.14263 D60 1.81397 -0.00074 0.00000 -0.03451 -0.03435 1.77961 D61 0.61845 0.00355 0.00000 -0.01816 -0.01813 0.60032 D62 -2.71455 0.00202 0.00000 -0.04607 -0.04608 -2.76063 D63 -2.95061 -0.00061 0.00000 -0.01016 -0.01011 -2.96072 D64 -0.00042 -0.00214 0.00000 -0.03806 -0.03806 -0.03848 D65 1.18887 0.00059 0.00000 0.01615 0.01595 1.20482 D66 -0.98580 0.00062 0.00000 0.01072 0.01063 -0.97517 D67 -2.99032 0.00108 0.00000 0.01399 0.01388 -2.97645 D68 -0.58850 -0.00301 0.00000 0.01888 0.01880 -0.56970 D69 -2.76317 -0.00298 0.00000 0.01345 0.01349 -2.74968 D70 1.51549 -0.00251 0.00000 0.01672 0.01673 1.53222 D71 2.96168 0.00097 0.00000 0.01405 0.01393 2.97561 D72 0.78701 0.00101 0.00000 0.00862 0.00862 0.79562 D73 -1.21751 0.00147 0.00000 0.01189 0.01186 -1.20565 D74 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D75 2.18114 -0.00176 0.00000 -0.00412 -0.00420 2.17694 D76 -2.08827 -0.00133 0.00000 -0.00157 -0.00161 -2.08988 D77 -2.18110 0.00176 0.00000 0.00413 0.00420 -2.17690 D78 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D79 2.01380 0.00044 0.00000 0.00255 0.00259 2.01638 D80 2.08832 0.00132 0.00000 0.00157 0.00161 2.08993 D81 -2.01375 -0.00044 0.00000 -0.00256 -0.00259 -2.01634 D82 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190957 0.001800 NO RMS Displacement 0.039258 0.001200 NO Predicted change in Energy=-4.001464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441666 0.000063 0.278569 2 6 0 -0.672391 -0.693711 -0.964170 3 6 0 -0.672356 0.693604 -0.964250 4 1 0 -2.338520 0.000121 1.370536 5 1 0 -0.320030 -1.380344 -1.716700 6 1 0 -0.319934 1.380135 -1.716844 7 1 0 -3.493507 0.000077 -0.037759 8 8 0 -1.789224 1.150976 -0.264382 9 8 0 -1.789290 -1.150945 -0.264257 10 6 0 0.656660 0.704744 1.485594 11 6 0 1.032235 1.362065 0.324750 12 6 0 1.032109 -1.362043 0.324942 13 6 0 0.656600 -0.704525 1.485697 14 1 0 0.179848 1.248619 2.297066 15 1 0 0.179736 -1.248241 2.297245 16 6 0 2.098462 0.776117 -0.574788 17 1 0 2.001311 1.169317 -1.597845 18 1 0 3.076848 1.135394 -0.216720 19 6 0 2.098403 -0.776317 -0.574667 20 1 0 2.001243 -1.169666 -1.597666 21 1 0 3.076751 -1.135614 -0.216518 22 1 0 0.880406 -2.436979 0.240989 23 1 0 0.880636 2.437005 0.240650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270695 0.000000 3 C 2.270695 1.387316 0.000000 4 H 1.096827 2.950973 2.950973 0.000000 5 H 3.223037 1.077926 2.234184 3.938402 0.000000 6 H 3.223045 2.234185 1.077926 3.938406 2.760479 7 H 1.098377 3.049307 3.049304 1.821342 3.846474 8 O 1.430062 2.267132 1.395133 2.073439 3.267314 9 O 1.430061 1.395136 2.267133 2.073439 2.078688 10 C 3.398987 3.118236 2.787139 3.079097 3.944136 11 C 3.731645 2.965347 2.239195 3.782929 3.676541 12 C 3.731568 2.239151 2.965283 3.782843 2.448861 13 C 3.398950 2.787146 3.118194 3.079048 3.415537 14 H 3.536320 3.890324 3.416208 2.959626 4.824070 15 H 3.536251 3.416204 3.890266 2.959529 4.047094 16 C 4.684362 3.160640 2.799272 4.906452 3.435607 17 H 4.962674 3.319805 2.788592 5.386320 3.450148 18 H 5.655819 4.238054 3.848443 5.756252 4.485272 19 C 4.684336 2.799256 3.160625 4.906420 2.741880 20 H 4.962658 2.788579 3.319809 5.386295 2.333852 21 H 5.655776 3.848419 4.238036 5.756196 3.721366 22 H 4.120285 2.627274 3.696515 4.192471 2.527859 23 H 4.120415 3.696603 2.627359 4.192614 4.454770 6 7 8 9 10 6 H 0.000000 7 H 3.846486 0.000000 8 O 2.078695 2.068939 0.000000 9 O 3.267320 2.068938 2.301921 0.000000 10 C 3.415479 4.476722 3.040376 3.533869 0.000000 11 C 2.448835 4.740123 2.890029 3.824023 1.385889 12 C 3.676472 4.740055 3.823936 2.889985 2.399934 13 C 3.944071 4.476692 3.533797 3.040396 1.409269 14 H 4.047043 4.528112 3.232305 4.024399 1.087031 15 H 4.823996 4.528052 4.024298 3.232309 2.168037 16 C 2.741855 5.671045 3.918032 4.350243 2.515763 17 H 2.333834 5.830439 4.018285 4.640122 3.395808 18 H 3.721343 6.670122 4.866330 5.376700 2.990091 19 C 3.435579 5.671024 4.350215 3.918017 2.918362 20 H 3.450152 5.830428 4.640115 4.018268 3.850690 21 H 4.485246 6.670085 5.376662 4.866299 3.484386 22 H 4.454692 5.014783 4.500638 3.006066 3.386669 23 H 2.527870 5.014904 3.006174 4.500758 2.144943 11 12 13 14 15 11 C 0.000000 12 C 2.724108 0.000000 13 C 2.399937 1.385890 0.000000 14 H 2.151619 3.381002 2.168037 0.000000 15 H 3.381004 2.151620 1.087031 2.496860 0.000000 16 C 1.513058 2.553106 2.918367 3.485955 4.003512 17 H 2.161628 3.323288 3.850684 4.300506 4.932996 18 H 2.127207 3.272849 3.484412 3.837258 4.516081 19 C 2.553104 1.513060 2.515760 4.003507 3.485953 20 H 3.323300 2.161631 3.395814 4.933003 4.300511 21 H 3.272830 2.127206 2.990067 4.516051 3.837236 22 H 3.802999 1.088830 2.144944 4.278068 2.476332 23 H 1.088830 3.803000 3.386672 2.476330 4.278070 16 17 18 19 20 16 C 0.000000 17 H 1.100314 0.000000 18 H 1.102058 1.750839 0.000000 19 C 1.552434 2.200411 2.177181 0.000000 20 H 2.200410 2.338983 2.894346 1.100314 0.000000 21 H 2.177182 2.894364 2.271008 1.102057 1.750841 22 H 3.531733 4.200370 4.218495 2.215087 2.498602 23 H 2.215082 2.498602 2.593593 3.531732 4.200386 21 22 23 21 H 0.000000 22 H 2.593606 0.000000 23 H 4.218475 4.873984 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 2.431517 -0.000038 0.347972 2 6 0 0.698660 0.693698 -0.945085 3 6 0 0.698638 -0.693617 -0.945138 4 1 0 2.297050 -0.000075 1.436526 5 1 0 0.368054 1.380314 -1.707439 6 1 0 0.367981 -1.380165 -1.707530 7 1 0 3.492009 -0.000049 0.061986 8 8 0 1.794946 -1.150966 -0.213472 9 8 0 1.794992 1.150954 -0.213390 10 6 0 -0.700194 -0.704719 1.465524 11 6 0 -1.042268 -1.362066 0.294385 12 6 0 -1.042168 1.362042 0.294526 13 6 0 -0.700148 0.704550 1.465601 14 1 0 -0.246882 -1.248575 2.290367 15 1 0 -0.246793 1.248286 2.290499 16 6 0 -2.082223 -0.776144 -0.635418 17 1 0 -1.955725 -1.169363 -1.655255 18 1 0 -3.070487 -1.135422 -0.305591 19 6 0 -2.082178 0.776290 -0.635326 20 1 0 -1.955680 1.169620 -1.655121 21 1 0 -3.070412 1.135586 -0.305432 22 1 0 -0.888124 2.436977 0.214943 23 1 0 -0.888308 -2.437006 0.214695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376447 1.0404994 0.9660210 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9228730114 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000010 0.013851 -0.000003 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121118 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.005969513 -0.000000761 -0.006592977 2 6 -0.000435059 -0.006645019 0.006971030 3 6 -0.000435264 0.006648289 0.006965928 4 1 -0.002967252 0.000000110 -0.000672097 5 1 -0.000158202 0.002436956 -0.004639879 6 1 -0.000160654 -0.002437272 -0.004640255 7 1 -0.000466649 0.000000160 0.002493258 8 8 -0.001794067 -0.004437275 -0.000190185 9 8 -0.001795068 0.004437573 -0.000190815 10 6 0.002930325 -0.004712122 0.004938741 11 6 -0.004621359 -0.000731373 -0.006816522 12 6 -0.004621349 0.000729236 -0.006819038 13 6 0.002929218 0.004712475 0.004938285 14 1 -0.000908594 0.000056839 -0.000292763 15 1 -0.000908485 -0.000056831 -0.000292710 16 6 0.004730046 0.002882656 0.000220368 17 1 -0.000433190 0.000035941 0.001384413 18 1 -0.001481110 -0.000608203 -0.001113473 19 6 0.004729568 -0.002883676 0.000221062 20 1 -0.000433111 -0.000035723 0.001384879 21 1 -0.001480949 0.000608277 -0.001113690 22 1 0.000906645 -0.000172069 0.001928644 23 1 0.000905046 0.000171814 0.001927797 ------------------------------------------------------------------- Cartesian Forces: Max 0.006971030 RMS 0.003214286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003893894 RMS 0.001176293 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07204 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31515 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41541 0.41745 0.43865 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.55904 0.55904 -0.17958 0.17957 0.14572 D17 R5 D41 D61 D62 1 -0.14572 -0.12720 0.11962 -0.11962 -0.11607 RFO step: Lambda0=5.935642359D-04 Lambda=-2.37273760D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507026 RMS(Int)= 0.00048821 Iteration 2 RMS(Cart)= 0.00053744 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R2 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R3 2.70243 -0.00360 0.00000 -0.01191 -0.01187 2.69056 R4 2.70242 -0.00360 0.00000 -0.01191 -0.01186 2.69056 R5 2.62165 0.00190 0.00000 -0.00999 -0.00992 2.61172 R6 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R7 2.63642 -0.00146 0.00000 -0.01140 -0.01142 2.62501 R8 4.23138 0.00085 0.00000 0.11079 0.11082 4.34221 R9 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R10 2.63642 -0.00146 0.00000 -0.01140 -0.01141 2.62501 R11 4.23146 0.00085 0.00000 0.11075 0.11078 4.34225 R12 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R13 2.66313 -0.00349 0.00000 0.00359 0.00348 2.66662 R14 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R15 2.85926 0.00122 0.00000 0.00297 0.00297 2.86223 R16 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R17 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61440 R18 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R19 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R20 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R21 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R22 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R23 2.93367 0.00109 0.00000 0.01024 0.01023 2.94390 R24 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R25 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07629 A1 1.95711 -0.00267 0.00000 -0.03500 -0.03499 1.92212 A2 1.91244 0.00062 0.00000 0.00443 0.00447 1.91691 A3 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A4 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A5 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A6 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A7 2.26133 -0.00151 0.00000 -0.03791 -0.03787 2.22346 A8 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90690 A9 1.87391 -0.00033 0.00000 -0.00521 -0.00514 1.86876 A10 1.98577 0.00117 0.00000 0.02805 0.02798 2.01376 A11 1.53375 0.00094 0.00000 0.01019 0.00982 1.54357 A12 1.79545 0.00236 0.00000 0.01208 0.01208 1.80752 A13 2.26133 -0.00151 0.00000 -0.03791 -0.03787 2.22346 A14 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90690 A15 1.87393 -0.00034 0.00000 -0.00523 -0.00516 1.86877 A16 1.98579 0.00117 0.00000 0.02803 0.02797 2.01376 A17 1.53368 0.00095 0.00000 0.01023 0.00987 1.54355 A18 1.79545 0.00236 0.00000 0.01208 0.01208 1.80753 A19 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A20 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A21 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A22 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A23 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09118 A24 1.70549 0.00112 0.00000 0.00241 0.00244 1.70793 A25 1.64948 0.00033 0.00000 -0.00910 -0.00919 1.64029 A26 1.71557 0.00006 0.00000 0.01321 0.01330 1.72887 A27 2.10049 -0.00011 0.00000 0.00311 0.00317 2.10366 A28 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A29 2.02030 -0.00020 0.00000 0.00407 0.00411 2.02440 A30 1.70553 0.00112 0.00000 0.00239 0.00242 1.70795 A31 1.64949 0.00032 0.00000 -0.00911 -0.00919 1.64030 A32 1.71552 0.00007 0.00000 0.01324 0.01333 1.72885 A33 2.10048 -0.00011 0.00000 0.00311 0.00317 2.10366 A34 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A35 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02440 A36 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A37 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09118 A38 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A39 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A40 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A41 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A42 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A43 1.93630 0.00054 0.00000 0.00177 0.00177 1.93808 A44 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A45 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A46 1.93068 -0.00058 0.00000 -0.00580 -0.00578 1.92491 A47 1.88198 0.00060 0.00000 0.00301 0.00303 1.88502 A48 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A49 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A50 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 D1 1.94138 0.00148 0.00000 0.06285 0.06283 2.00422 D2 -2.19281 -0.00124 0.00000 0.02872 0.02868 -2.16413 D3 -0.13259 -0.00015 0.00000 0.05043 0.05043 -0.08216 D4 -1.94138 -0.00148 0.00000 -0.06285 -0.06283 -2.00421 D5 2.19282 0.00124 0.00000 -0.02872 -0.02868 2.16414 D6 0.13259 0.00015 0.00000 -0.05043 -0.05042 0.08217 D7 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D8 2.56849 -0.00234 0.00000 -0.00309 -0.00311 2.56539 D9 -1.78036 -0.00026 0.00000 0.00938 0.00933 -1.77103 D10 -2.56852 0.00234 0.00000 0.00313 0.00314 -2.56538 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 1.93434 0.00208 0.00000 0.01247 0.01244 1.94678 D13 1.78035 0.00026 0.00000 -0.00936 -0.00930 1.77104 D14 -1.93431 -0.00208 0.00000 -0.01248 -0.01244 -1.94675 D15 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D16 -0.08315 -0.00001 0.00000 0.03190 0.03180 -0.05136 D17 -2.75036 0.00276 0.00000 0.05679 0.05706 -2.69331 D18 1.90284 0.00032 0.00000 0.03272 0.03269 1.93553 D19 0.99562 -0.00027 0.00000 -0.00272 -0.00269 0.99294 D20 -1.12455 -0.00043 0.00000 -0.00444 -0.00445 -1.12901 D21 3.11887 -0.00030 0.00000 -0.00890 -0.00888 3.10999 D22 -3.00095 -0.00161 0.00000 -0.04060 -0.04059 -3.04154 D23 1.16206 -0.00176 0.00000 -0.04232 -0.04236 1.11970 D24 -0.87770 -0.00164 0.00000 -0.04678 -0.04679 -0.92449 D25 -1.01276 -0.00004 0.00000 -0.00866 -0.00849 -1.02125 D26 -3.13294 -0.00020 0.00000 -0.01038 -0.01026 3.13999 D27 1.11048 -0.00007 0.00000 -0.01485 -0.01469 1.09580 D28 0.08314 0.00001 0.00000 -0.03191 -0.03180 0.05134 D29 2.75038 -0.00276 0.00000 -0.05682 -0.05708 2.69330 D30 -1.90288 -0.00032 0.00000 -0.03270 -0.03267 -1.93555 D31 -0.99567 0.00027 0.00000 0.00274 0.00270 -0.99297 D32 1.12450 0.00043 0.00000 0.00446 0.00447 1.12897 D33 -3.11892 0.00031 0.00000 0.00892 0.00890 -3.11002 D34 3.00092 0.00161 0.00000 0.04060 0.04059 3.04151 D35 -1.16210 0.00176 0.00000 0.04232 0.04236 -1.11973 D36 0.87767 0.00164 0.00000 0.04678 0.04679 0.92446 D37 1.01273 0.00004 0.00000 0.00867 0.00850 1.02123 D38 3.13290 0.00020 0.00000 0.01039 0.01027 -3.14002 D39 -1.11052 0.00007 0.00000 0.01485 0.01469 -1.09582 D40 1.14261 -0.00029 0.00000 0.00346 0.00337 1.14599 D41 -0.60029 -0.00134 0.00000 0.01200 0.01199 -0.58831 D42 2.96074 0.00040 0.00000 0.01787 0.01780 2.97854 D43 -1.77965 0.00043 0.00000 0.03393 0.03386 -1.74578 D44 2.76063 -0.00062 0.00000 0.04246 0.04248 2.80311 D45 0.03848 0.00112 0.00000 0.04834 0.04829 0.08677 D46 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D47 -2.92324 0.00073 0.00000 0.03064 0.03070 -2.89254 D48 2.92324 -0.00073 0.00000 -0.03064 -0.03070 2.89254 D49 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D50 0.97519 -0.00039 0.00000 -0.01208 -0.01205 0.96314 D51 2.97646 -0.00052 0.00000 -0.01310 -0.01306 2.96340 D52 -1.20480 -0.00033 0.00000 -0.01012 -0.01007 -1.21487 D53 2.74965 0.00111 0.00000 -0.01421 -0.01421 2.73544 D54 -1.53226 0.00098 0.00000 -0.01523 -0.01522 -1.54749 D55 0.56966 0.00117 0.00000 -0.01225 -0.01223 0.55743 D56 -0.79565 -0.00059 0.00000 -0.02303 -0.02305 -0.81870 D57 1.20562 -0.00072 0.00000 -0.02405 -0.02406 1.18156 D58 -2.97564 -0.00053 0.00000 -0.02108 -0.02107 -2.99671 D59 -1.14263 0.00029 0.00000 -0.00345 -0.00337 -1.14600 D60 1.77961 -0.00043 0.00000 -0.03391 -0.03384 1.74577 D61 0.60032 0.00134 0.00000 -0.01201 -0.01200 0.58832 D62 -2.76063 0.00062 0.00000 -0.04247 -0.04248 -2.80310 D63 -2.96072 -0.00040 0.00000 -0.01788 -0.01781 -2.97854 D64 -0.03848 -0.00112 0.00000 -0.04834 -0.04829 -0.08677 D65 1.20482 0.00033 0.00000 0.01010 0.01004 1.21486 D66 -0.97517 0.00039 0.00000 0.01205 0.01202 -0.96314 D67 -2.97645 0.00051 0.00000 0.01307 0.01304 -2.96341 D68 -0.56970 -0.00117 0.00000 0.01226 0.01223 -0.55746 D69 -2.74968 -0.00111 0.00000 0.01421 0.01421 -2.73547 D70 1.53222 -0.00098 0.00000 0.01523 0.01523 1.54745 D71 2.97561 0.00053 0.00000 0.02108 0.02107 2.99668 D72 0.79562 0.00059 0.00000 0.02304 0.02305 0.81868 D73 -1.20565 0.00072 0.00000 0.02406 0.02407 -1.18159 D74 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D75 2.17694 -0.00068 0.00000 -0.00610 -0.00612 2.17082 D76 -2.08988 -0.00051 0.00000 -0.00438 -0.00439 -2.09427 D77 -2.17690 0.00068 0.00000 0.00610 0.00612 -2.17078 D78 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D79 2.01638 0.00017 0.00000 0.00172 0.00173 2.01812 D80 2.08993 0.00051 0.00000 0.00438 0.00438 2.09431 D81 -2.01634 -0.00017 0.00000 -0.00172 -0.00173 -2.01807 D82 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217587 0.001800 NO RMS Displacement 0.035045 0.001200 NO Predicted change in Energy=-9.747030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486518 0.000075 0.242054 2 6 0 -0.701471 -0.691077 -0.956536 3 6 0 -0.701437 0.690988 -0.956622 4 1 0 -2.453663 0.000139 1.338770 5 1 0 -0.339161 -1.347238 -1.734585 6 1 0 -0.339092 1.347036 -1.734749 7 1 0 -3.529991 0.000084 -0.105338 8 8 0 -1.813329 1.149203 -0.261414 9 8 0 -1.813394 -1.149149 -0.261281 10 6 0 0.705923 0.705657 1.509601 11 6 0 1.065622 1.365631 0.348109 12 6 0 1.065517 -1.365624 0.348306 13 6 0 0.705868 -0.705456 1.509703 14 1 0 0.213296 1.246428 2.314242 15 1 0 0.213194 -1.246072 2.314420 16 6 0 2.110418 0.778820 -0.578257 17 1 0 1.982226 1.173112 -1.595278 18 1 0 3.095554 1.137697 -0.249751 19 6 0 2.110369 -0.779027 -0.578132 20 1 0 1.982176 -1.173473 -1.595093 21 1 0 3.095475 -1.137913 -0.249545 22 1 0 0.923279 -2.443278 0.285598 23 1 0 0.923470 2.443287 0.285250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258473 0.000000 3 C 2.258473 1.382065 0.000000 4 H 1.097208 2.969239 2.969241 0.000000 5 H 3.214575 1.080359 2.211523 3.966365 0.000000 6 H 3.214575 2.211525 1.080359 3.966366 2.694274 7 H 1.099780 3.033606 3.033604 1.801091 3.827677 8 O 1.423783 2.259658 1.389093 2.071465 3.252018 9 O 1.423783 1.389094 2.259658 2.071465 2.093616 10 C 3.506594 3.164404 2.839566 3.241901 3.978859 11 C 3.807058 3.009113 2.297817 3.902735 3.697389 12 C 3.807016 2.297797 3.009089 3.902685 2.512348 13 C 3.506571 2.839568 3.164384 3.241870 3.468339 14 H 3.624411 3.910078 3.441482 3.101201 4.839970 15 H 3.624366 3.441480 3.910047 3.101139 4.087759 16 C 4.734044 3.195373 2.838556 5.011204 3.443494 17 H 4.972070 3.329478 2.800424 5.446248 3.429346 18 H 5.718005 4.273331 3.887975 5.883132 4.491871 19 C 4.734033 2.838551 3.195379 5.011187 2.767751 20 H 4.972076 2.800432 3.329510 5.446245 2.332007 21 H 5.717983 3.887968 4.273333 5.883097 3.747784 22 H 4.195066 2.693124 3.742517 4.299208 2.622251 23 H 4.195136 3.742553 2.693162 4.299291 4.476835 6 7 8 9 10 6 H 0.000000 7 H 3.827675 0.000000 8 O 2.093616 2.071657 0.000000 9 O 3.252018 2.071656 2.298352 0.000000 10 C 3.468319 4.587900 3.111248 3.594898 0.000000 11 C 2.512343 4.815599 2.950715 3.870944 1.383478 12 C 3.697374 4.815562 3.870900 2.950692 2.401691 13 C 3.978837 4.587880 3.594854 3.111259 1.411113 14 H 4.087736 4.628168 3.278821 4.059505 1.087457 15 H 4.839939 4.628128 4.059442 3.278825 2.167894 16 C 2.767751 5.713518 3.953905 4.383359 2.517361 17 H 2.331999 5.829276 4.023184 4.645340 3.389357 18 H 3.747777 6.724051 4.908910 5.415494 2.998718 19 C 3.443511 5.713511 4.383354 3.953897 2.921538 20 H 3.429396 5.829287 4.645361 4.023183 3.846957 21 H 4.491888 6.724033 5.415478 4.908896 3.493322 22 H 4.476814 5.094552 4.549084 3.076235 3.385441 23 H 2.622256 5.094616 3.076291 4.549145 2.136755 11 12 13 14 15 11 C 0.000000 12 C 2.731255 0.000000 13 C 2.401692 1.383478 0.000000 14 H 2.146240 3.378461 2.167894 0.000000 15 H 3.378462 2.146241 1.087457 2.492501 0.000000 16 C 1.514629 2.559097 2.921543 3.490599 4.008394 17 H 2.157309 3.326118 3.846950 4.291718 4.926223 18 H 2.128383 3.278008 3.493349 3.859183 4.534901 19 C 2.559097 1.514629 2.517358 4.008389 3.490596 20 H 3.326132 2.157310 3.389360 4.926232 4.291720 21 H 3.277991 2.128381 2.998699 4.534870 3.859165 22 H 3.812080 1.088807 2.136755 4.270058 2.460414 23 H 1.088807 3.812080 3.385442 2.460412 4.270058 16 17 18 19 20 16 C 0.000000 17 H 1.098286 0.000000 18 H 1.098728 1.746767 0.000000 19 C 1.557846 2.204961 2.179966 0.000000 20 H 2.204960 2.346585 2.896733 1.098286 0.000000 21 H 2.179966 2.896750 2.275610 1.098728 1.746768 22 H 3.540827 4.211572 4.222411 2.219222 2.504130 23 H 2.219221 2.504136 2.590123 3.540828 4.211591 21 22 23 21 H 0.000000 22 H 2.590133 0.000000 23 H 4.222393 4.886564 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 2.473576 -0.000014 0.346762 2 6 0 0.743332 0.691048 -0.929713 3 6 0 0.743325 -0.691017 -0.929736 4 1 0 2.392198 -0.000028 1.440948 5 1 0 0.415812 1.347166 -1.723071 6 1 0 0.415797 -1.347108 -1.723112 7 1 0 3.531405 -0.000018 0.045908 8 8 0 1.823357 -1.149178 -0.185962 9 8 0 1.823376 1.149174 -0.185934 10 6 0 -0.771841 -0.705599 1.471762 11 6 0 -1.079753 -1.365634 0.295516 12 6 0 -1.079704 1.365621 0.295588 13 6 0 -0.771815 0.705514 1.471801 14 1 0 -0.315311 -1.246324 2.297449 15 1 0 -0.315260 1.246177 2.297515 16 6 0 -2.082522 -0.778886 -0.676226 17 1 0 -1.909423 -1.173223 -1.686556 18 1 0 -3.081230 -1.137767 -0.391639 19 6 0 -2.082506 0.778961 -0.676172 20 1 0 -1.909421 1.173362 -1.686479 21 1 0 -3.081199 1.137843 -0.391537 22 1 0 -0.934848 2.443274 0.239189 23 1 0 -0.934939 -2.443290 0.239062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282079 1.0116833 0.9432170 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1602564296 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000014 0.008549 -0.000004 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149026 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.000493242 -0.000000032 0.000082005 2 6 0.000669276 -0.001226997 0.000492096 3 6 0.000669050 0.001228156 0.000490826 4 1 -0.000191761 -0.000000036 -0.000208291 5 1 -0.000239718 0.000255379 -0.000524969 6 1 -0.000240047 -0.000255549 -0.000525067 7 1 -0.000063513 -0.000000028 -0.000240740 8 8 -0.000625348 -0.000156596 0.000094028 9 8 -0.000625687 0.000156528 0.000094140 10 6 0.000394398 -0.000459899 0.000595066 11 6 -0.000537604 -0.000003967 -0.000936622 12 6 -0.000537734 0.000003069 -0.000937281 13 6 0.000394064 0.000460072 0.000595213 14 1 0.000031163 -0.000000612 0.000052828 15 1 0.000031242 0.000000582 0.000052825 16 6 0.000502701 0.000109730 0.000202976 17 1 -0.000090793 -0.000019480 0.000022743 18 1 0.000050271 0.000021858 -0.000075261 19 6 0.000502822 -0.000109697 0.000203046 20 1 -0.000090773 0.000019455 0.000022714 21 1 0.000050253 -0.000021855 -0.000075266 22 1 0.000220723 -0.000046432 0.000261656 23 1 0.000220258 0.000046350 0.000261335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228156 RMS 0.000401098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852541 RMS 0.000235979 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04361 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07242 0.07504 Eigenvalues --- 0.07568 0.07930 0.08525 0.09197 0.09510 Eigenvalues --- 0.09514 0.10063 0.10656 0.10971 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18644 0.19025 Eigenvalues --- 0.23549 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39115 Eigenvalues --- 0.41536 0.41740 0.43850 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56210 -0.56210 0.17459 -0.17458 -0.15433 D17 R5 D41 D61 D55 1 0.15432 0.12449 -0.11763 0.11763 0.11193 RFO step: Lambda0=7.384944884D-06 Lambda=-1.89599262D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396422 RMS(Int)= 0.00047469 Iteration 2 RMS(Cart)= 0.00056899 RMS(Int)= 0.00011873 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R2 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R3 2.69056 0.00008 0.00000 -0.00002 -0.00003 2.69053 R4 2.69056 0.00008 0.00000 -0.00001 -0.00003 2.69053 R5 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R6 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R7 2.62501 0.00072 0.00000 0.00075 0.00076 2.62576 R8 4.34221 0.00050 0.00000 0.02139 0.02139 4.36359 R9 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R10 2.62501 0.00072 0.00000 0.00075 0.00076 2.62576 R11 4.34225 0.00050 0.00000 0.02135 0.02135 4.36359 R12 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61401 R13 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R14 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R15 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R16 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R17 2.61440 0.00051 0.00000 -0.00037 -0.00039 2.61401 R18 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R19 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R20 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R21 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R22 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R23 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R24 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R25 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A2 1.91691 0.00009 0.00000 -0.00180 -0.00164 1.91528 A3 1.91692 0.00009 0.00000 -0.00180 -0.00164 1.91528 A4 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A5 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A6 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 2.22346 -0.00006 0.00000 -0.00601 -0.00594 2.21751 A8 1.90690 -0.00029 0.00000 0.00030 0.00008 1.90699 A9 1.86876 -0.00012 0.00000 -0.00115 -0.00115 1.86762 A10 2.01376 0.00004 0.00000 0.00359 0.00369 2.01745 A11 1.54357 -0.00001 0.00000 0.00361 0.00357 1.54714 A12 1.80752 0.00079 0.00000 0.00155 0.00167 1.80919 A13 2.22346 -0.00006 0.00000 -0.00601 -0.00595 2.21751 A14 1.90690 -0.00029 0.00000 0.00029 0.00008 1.90699 A15 1.86877 -0.00012 0.00000 -0.00116 -0.00115 1.86762 A16 2.01376 0.00004 0.00000 0.00358 0.00369 2.01745 A17 1.54355 -0.00001 0.00000 0.00363 0.00359 1.54714 A18 1.80753 0.00079 0.00000 0.00154 0.00167 1.80920 A19 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A20 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A21 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A22 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A23 2.09118 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A24 1.70793 0.00034 0.00000 -0.00025 -0.00022 1.70771 A25 1.64029 -0.00002 0.00000 -0.00101 -0.00105 1.63924 A26 1.72887 -0.00001 0.00000 0.00568 0.00569 1.73456 A27 2.10366 -0.00013 0.00000 0.00023 0.00022 2.10388 A28 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A29 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A30 1.70795 0.00034 0.00000 -0.00026 -0.00023 1.70771 A31 1.64030 -0.00002 0.00000 -0.00102 -0.00106 1.63924 A32 1.72885 -0.00001 0.00000 0.00570 0.00571 1.73456 A33 2.10366 -0.00013 0.00000 0.00023 0.00023 2.10388 A34 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A35 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A36 2.06816 0.00000 0.00000 0.00066 0.00067 2.06883 A37 2.09118 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A38 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A39 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A40 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A41 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A42 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A43 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93702 A44 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A45 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A46 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A47 1.88502 0.00007 0.00000 0.00082 0.00083 1.88584 A48 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A49 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A50 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 D1 2.00422 0.00016 0.00000 0.06483 0.06473 2.06895 D2 -2.16413 0.00022 0.00000 0.06455 0.06464 -2.09949 D3 -0.08216 0.00009 0.00000 0.06711 0.06710 -0.01506 D4 -2.00421 -0.00016 0.00000 -0.06484 -0.06474 -2.06895 D5 2.16414 -0.00022 0.00000 -0.06456 -0.06465 2.09949 D6 0.08217 -0.00009 0.00000 -0.06712 -0.06711 0.01506 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.56539 -0.00058 0.00000 -0.00243 -0.00246 2.56293 D9 -1.77103 0.00014 0.00000 -0.00107 -0.00106 -1.77209 D10 -2.56538 0.00058 0.00000 0.00242 0.00246 -2.56293 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 1.94678 0.00071 0.00000 0.00134 0.00138 1.94816 D13 1.77104 -0.00014 0.00000 0.00107 0.00106 1.77210 D14 -1.94675 -0.00071 0.00000 -0.00137 -0.00141 -1.94816 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -0.05136 0.00006 0.00000 0.04194 0.04194 -0.00941 D17 -2.69331 0.00058 0.00000 0.04740 0.04746 -2.64585 D18 1.93553 0.00019 0.00000 0.04151 0.04149 1.97702 D19 0.99294 -0.00011 0.00000 -0.00017 -0.00021 0.99273 D20 -1.12901 -0.00003 0.00000 -0.00016 -0.00019 -1.12919 D21 3.10999 -0.00003 0.00000 -0.00061 -0.00067 3.10932 D22 -3.04154 -0.00020 0.00000 -0.00549 -0.00547 -3.04701 D23 1.11970 -0.00012 0.00000 -0.00547 -0.00544 1.11426 D24 -0.92449 -0.00012 0.00000 -0.00592 -0.00592 -0.93041 D25 -1.02125 -0.00009 0.00000 -0.00073 -0.00059 -1.02184 D26 3.13999 -0.00001 0.00000 -0.00072 -0.00056 3.13943 D27 1.09580 -0.00001 0.00000 -0.00117 -0.00104 1.09475 D28 0.05134 -0.00006 0.00000 -0.04192 -0.04192 0.00942 D29 2.69330 -0.00058 0.00000 -0.04740 -0.04745 2.64585 D30 -1.93555 -0.00019 0.00000 -0.04148 -0.04146 -1.97702 D31 -0.99297 0.00011 0.00000 0.00020 0.00024 -0.99273 D32 1.12897 0.00003 0.00000 0.00019 0.00021 1.12919 D33 -3.11002 0.00003 0.00000 0.00064 0.00069 -3.10933 D34 3.04151 0.00020 0.00000 0.00551 0.00549 3.04701 D35 -1.11973 0.00012 0.00000 0.00550 0.00547 -1.11426 D36 0.92446 0.00012 0.00000 0.00595 0.00595 0.93041 D37 1.02123 0.00009 0.00000 0.00076 0.00061 1.02184 D38 -3.14002 0.00001 0.00000 0.00074 0.00059 -3.13943 D39 -1.09582 0.00001 0.00000 0.00119 0.00107 -1.09476 D40 1.14599 -0.00008 0.00000 0.00131 0.00127 1.14725 D41 -0.58831 -0.00023 0.00000 0.00260 0.00259 -0.58571 D42 2.97854 0.00011 0.00000 0.00735 0.00733 2.98587 D43 -1.74578 -0.00005 0.00000 -0.00103 -0.00105 -1.74683 D44 2.80311 -0.00020 0.00000 0.00026 0.00027 2.80338 D45 0.08677 0.00014 0.00000 0.00502 0.00501 0.09179 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.89254 0.00002 0.00000 -0.00245 -0.00243 -2.89497 D48 2.89254 -0.00002 0.00000 0.00245 0.00243 2.89497 D49 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.96314 -0.00016 0.00000 -0.00378 -0.00379 0.95935 D51 2.96340 -0.00016 0.00000 -0.00408 -0.00409 2.95931 D52 -1.21487 -0.00014 0.00000 -0.00166 -0.00167 -1.21654 D53 2.73544 0.00020 0.00000 -0.00465 -0.00465 2.73079 D54 -1.54749 0.00020 0.00000 -0.00495 -0.00494 -1.55243 D55 0.55743 0.00022 0.00000 -0.00252 -0.00253 0.55490 D56 -0.81870 -0.00014 0.00000 -0.00962 -0.00963 -0.82833 D57 1.18156 -0.00013 0.00000 -0.00992 -0.00992 1.17164 D58 -2.99671 -0.00011 0.00000 -0.00750 -0.00751 -3.00422 D59 -1.14600 0.00008 0.00000 -0.00130 -0.00126 -1.14726 D60 1.74577 0.00005 0.00000 0.00104 0.00106 1.74683 D61 0.58832 0.00023 0.00000 -0.00261 -0.00261 0.58571 D62 -2.80310 0.00020 0.00000 -0.00027 -0.00028 -2.80339 D63 -2.97854 -0.00011 0.00000 -0.00735 -0.00734 -2.98587 D64 -0.08677 -0.00014 0.00000 -0.00502 -0.00501 -0.09178 D65 1.21486 0.00014 0.00000 0.00167 0.00168 1.21654 D66 -0.96314 0.00016 0.00000 0.00379 0.00380 -0.95935 D67 -2.96341 0.00016 0.00000 0.00409 0.00409 -2.95931 D68 -0.55746 -0.00022 0.00000 0.00256 0.00256 -0.55490 D69 -2.73547 -0.00020 0.00000 0.00468 0.00468 -2.73079 D70 1.54745 -0.00020 0.00000 0.00498 0.00498 1.55243 D71 2.99668 0.00011 0.00000 0.00752 0.00753 3.00422 D72 0.81868 0.00014 0.00000 0.00964 0.00965 0.82832 D73 -1.18159 0.00013 0.00000 0.00995 0.00995 -1.17164 D74 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D75 2.17082 -0.00007 0.00000 -0.00231 -0.00231 2.16851 D76 -2.09427 -0.00007 0.00000 -0.00220 -0.00220 -2.09647 D77 -2.17078 0.00007 0.00000 0.00227 0.00227 -2.16851 D78 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D79 2.01812 0.00000 0.00000 0.00009 0.00009 2.01821 D80 2.09431 0.00007 0.00000 0.00216 0.00216 2.09647 D81 -2.01807 0.00000 0.00000 -0.00013 -0.00014 -2.01821 D82 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178941 0.001800 NO RMS Displacement 0.023922 0.001200 NO Predicted change in Energy=-9.486239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517581 0.000090 0.222847 2 6 0 -0.708471 -0.691201 -0.941920 3 6 0 -0.708431 0.691111 -0.942018 4 1 0 -2.548354 0.000169 1.319472 5 1 0 -0.352009 -1.342539 -1.727335 6 1 0 -0.351933 1.342316 -1.727527 7 1 0 -3.540084 0.000089 -0.185069 8 8 0 -1.815512 1.149578 -0.238545 9 8 0 -1.815576 -1.149505 -0.238379 10 6 0 0.729032 0.705837 1.517834 11 6 0 1.079268 1.366532 0.354108 12 6 0 1.079188 -1.366538 0.354307 13 6 0 0.728989 -0.705653 1.517936 14 1 0 0.244666 1.246155 2.327784 15 1 0 0.244588 -1.245824 2.327964 16 6 0 2.114524 0.779011 -0.583031 17 1 0 1.973474 1.172243 -1.598793 18 1 0 3.103308 1.139227 -0.266961 19 6 0 2.114479 -0.779215 -0.582917 20 1 0 1.973408 -1.172589 -1.598620 21 1 0 3.103242 -1.139442 -0.266792 22 1 0 0.941986 -2.445258 0.297742 23 1 0 0.942133 2.445253 0.297387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259965 0.000000 3 C 2.259966 1.382312 0.000000 4 H 1.097057 2.996173 2.996173 0.000000 5 H 3.208670 1.080825 2.208957 3.988713 0.000000 6 H 3.208670 2.208956 1.080825 3.988712 2.684854 7 H 1.100867 3.011435 3.011435 1.801991 3.787487 8 O 1.423765 2.260253 1.389495 2.070172 3.250998 9 O 1.423765 1.389494 2.260254 2.070172 2.096731 10 C 3.565889 3.173093 2.849103 3.358358 3.986930 11 C 3.849899 3.018272 2.309113 3.994811 3.704055 12 C 3.849896 2.309114 3.018271 3.994808 2.526288 13 C 3.565886 2.849103 3.173089 3.358355 3.479362 14 H 3.689641 3.918263 3.450808 3.220269 4.847819 15 H 3.689634 3.450807 3.918258 3.220261 4.100089 16 C 4.765770 3.203065 2.847047 5.095934 3.448795 17 H 4.986170 3.331176 2.802758 5.507899 3.427611 18 H 5.756035 4.282020 3.896904 5.979591 4.497896 19 C 4.765769 2.847047 3.203067 5.095933 2.776795 20 H 4.986171 2.802760 3.331180 5.507899 2.335168 21 H 5.756034 3.896906 4.282021 5.979589 3.756752 22 H 4.237209 2.708780 3.754689 4.382524 2.644116 23 H 4.237216 3.754693 2.708782 4.382532 4.485718 6 7 8 9 10 6 H 0.000000 7 H 3.787487 0.000000 8 O 2.096731 2.073242 0.000000 9 O 3.250998 2.073243 2.299083 0.000000 10 C 3.479362 4.650087 3.123536 3.605774 0.000000 11 C 2.526287 4.847298 2.962779 3.880929 1.383272 12 C 3.704056 4.847295 3.880928 2.962776 2.402320 13 C 3.986928 4.650084 3.605772 3.123533 1.411490 14 H 4.100089 4.710780 3.292371 4.070501 1.087462 15 H 4.847815 4.710773 4.070495 3.292366 2.167943 16 C 2.776796 5.721861 3.962471 4.391315 2.517653 17 H 2.335169 5.811358 4.025817 4.647380 3.388145 18 H 3.756753 6.740846 4.918913 5.425360 3.001751 19 C 3.448799 5.721860 4.391318 3.962469 2.921985 20 H 3.427619 5.811359 4.647384 4.025816 3.845678 21 H 4.497900 6.740845 5.425362 4.918911 3.496687 22 H 4.485717 5.128526 4.562264 3.093631 3.385761 23 H 2.644117 5.128534 3.093639 4.562268 2.135525 11 12 13 14 15 11 C 0.000000 12 C 2.733071 0.000000 13 C 2.402320 1.383272 0.000000 14 H 2.146265 3.378936 2.167943 0.000000 15 H 3.378935 2.146264 1.087462 2.491978 0.000000 16 C 1.514980 2.560060 2.921985 3.491051 4.008804 17 H 2.156657 3.325621 3.845677 4.290949 4.924988 18 H 2.129350 3.280533 3.496689 3.862120 4.538103 19 C 2.560060 1.514980 2.517653 4.008804 3.491052 20 H 3.325623 2.156657 3.388146 4.924990 4.290949 21 H 3.280532 2.129350 3.001750 4.538100 3.862121 22 H 3.814679 1.088881 2.135526 4.270112 2.459026 23 H 1.088881 3.814679 3.385761 2.459026 4.270112 16 17 18 19 20 16 C 0.000000 17 H 1.098316 0.000000 18 H 1.098794 1.746823 0.000000 19 C 1.558226 2.204558 2.181291 0.000000 20 H 2.204558 2.344832 2.897323 1.098316 0.000000 21 H 2.181291 2.897324 2.278669 1.098795 1.746823 22 H 3.542107 4.212734 4.223593 2.219459 2.505935 23 H 2.219459 2.505936 2.587445 3.542107 4.212736 21 22 23 21 H 0.000000 22 H 2.587447 0.000000 23 H 4.223592 4.890511 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 2.507089 0.000000 0.327106 2 6 0 0.753159 0.691156 -0.919279 3 6 0 0.753158 -0.691156 -0.919279 4 1 0 2.487645 -0.000001 1.423991 5 1 0 0.432996 1.342428 -1.720231 6 1 0 0.432997 -1.342426 -1.720233 7 1 0 3.547188 0.000001 -0.033589 8 8 0 1.826898 -1.149541 -0.165847 9 8 0 1.826897 1.149542 -0.165845 10 6 0 -0.795367 -0.705748 1.472214 11 6 0 -1.091965 -1.366536 0.293727 12 6 0 -1.091963 1.366535 0.293733 13 6 0 -0.795365 0.705742 1.472216 14 1 0 -0.348561 -1.245994 2.303521 15 1 0 -0.348554 1.245984 2.303524 16 6 0 -2.083265 -0.779111 -0.689848 17 1 0 -1.895869 -1.172411 -1.698062 18 1 0 -3.085468 -1.139332 -0.419332 19 6 0 -2.083265 0.779116 -0.689844 20 1 0 -1.895870 1.172421 -1.698056 21 1 0 -3.085468 1.139337 -0.419325 22 1 0 -0.952343 2.445255 0.243428 23 1 0 -0.952351 -2.445256 0.243420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294121 1.0021375 0.9342876 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8487061815 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000012 0.002199 -0.000004 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276805 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 -0.000012842 -0.000000098 0.000306091 2 6 -0.000092043 0.000197980 -0.000087040 3 6 -0.000092395 -0.000197886 -0.000087514 4 1 -0.000162922 -0.000000027 -0.000376756 5 1 0.000048060 -0.000072545 0.000104787 6 1 0.000048100 0.000072557 0.000104799 7 1 0.000007683 -0.000000012 -0.000180915 8 8 0.000054945 -0.000159275 0.000187826 9 8 0.000054596 0.000159418 0.000187668 10 6 0.000114022 0.000066518 -0.000098735 11 6 0.000053476 0.000023112 0.000090249 12 6 0.000053198 -0.000023280 0.000090208 13 6 0.000114203 -0.000066564 -0.000098683 14 1 -0.000005315 0.000016001 -0.000026567 15 1 -0.000005250 -0.000016017 -0.000026532 16 6 -0.000069182 -0.000079804 -0.000035960 17 1 0.000024796 -0.000015203 0.000009675 18 1 -0.000041902 -0.000015380 0.000016455 19 6 -0.000069005 0.000079899 -0.000035965 20 1 0.000024797 0.000015234 0.000009700 21 1 -0.000041920 0.000015373 0.000016457 22 1 -0.000002502 0.000012749 -0.000034589 23 1 -0.000002598 -0.000012749 -0.000034659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376756 RMS 0.000099533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371639 RMS 0.000069856 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05474 0.07199 0.07206 0.07504 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29951 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37483 0.38793 0.39111 Eigenvalues --- 0.41534 0.41725 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56186 -0.56186 0.17436 -0.17435 -0.15274 D17 R5 D41 D61 D55 1 0.15274 0.12459 -0.11761 0.11760 0.11188 RFO step: Lambda0=2.225237791D-07 Lambda=-1.56375204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03939080 RMS(Int)= 0.00175614 Iteration 2 RMS(Cart)= 0.00211760 RMS(Int)= 0.00049758 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07061 R2 2.08034 0.00006 0.00000 0.00401 0.00401 2.08435 R3 2.69053 -0.00011 0.00000 -0.00271 -0.00280 2.68773 R4 2.69053 -0.00012 0.00000 -0.00272 -0.00281 2.68772 R5 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R6 2.04246 -0.00002 0.00000 0.00055 0.00055 2.04302 R7 2.62576 0.00005 0.00000 0.00004 0.00007 2.62584 R8 4.36359 0.00002 0.00000 -0.00308 -0.00312 4.36047 R9 2.04246 -0.00002 0.00000 0.00055 0.00055 2.04301 R10 2.62576 0.00005 0.00000 0.00002 0.00005 2.62581 R11 4.36359 0.00002 0.00000 -0.00291 -0.00295 4.36064 R12 2.61401 -0.00015 0.00000 -0.00001 -0.00009 2.61392 R13 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R14 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R15 2.86290 -0.00005 0.00000 -0.00014 -0.00003 2.86287 R16 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R17 2.61401 -0.00015 0.00000 0.00000 -0.00008 2.61393 R18 2.86290 -0.00005 0.00000 -0.00013 -0.00002 2.86288 R19 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R20 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R21 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R22 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R25 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07625 A1 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A2 1.91528 0.00006 0.00000 -0.00199 -0.00129 1.91399 A3 1.91528 0.00006 0.00000 -0.00198 -0.00127 1.91401 A4 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91821 A5 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91822 A6 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A7 2.21751 0.00009 0.00000 0.00084 0.00108 2.21859 A8 1.90699 -0.00006 0.00000 -0.00073 -0.00162 1.90537 A9 1.86762 0.00000 0.00000 0.00012 0.00015 1.86776 A10 2.01745 -0.00004 0.00000 0.00404 0.00450 2.02195 A11 1.54714 -0.00014 0.00000 -0.00098 -0.00109 1.54605 A12 1.80919 0.00017 0.00000 -0.00678 -0.00624 1.80295 A13 2.21751 0.00009 0.00000 0.00087 0.00111 2.21862 A14 1.90699 -0.00006 0.00000 -0.00071 -0.00160 1.90538 A15 1.86762 0.00000 0.00000 0.00007 0.00009 1.86771 A16 2.01745 -0.00004 0.00000 0.00406 0.00452 2.02197 A17 1.54714 -0.00014 0.00000 -0.00103 -0.00114 1.54600 A18 1.80920 0.00017 0.00000 -0.00679 -0.00625 1.80294 A19 1.86561 0.00011 0.00000 0.00170 -0.00174 1.86387 A20 1.86561 0.00011 0.00000 0.00170 -0.00173 1.86388 A21 2.06883 0.00000 0.00000 -0.00016 -0.00007 2.06876 A22 2.09677 -0.00003 0.00000 0.00039 0.00035 2.09712 A23 2.09070 0.00002 0.00000 0.00047 0.00042 2.09111 A24 1.70771 0.00006 0.00000 -0.00298 -0.00286 1.70486 A25 1.63924 -0.00007 0.00000 0.00215 0.00198 1.64122 A26 1.73456 0.00000 0.00000 0.00168 0.00171 1.73627 A27 2.10388 -0.00002 0.00000 0.00070 0.00066 2.10454 A28 2.07729 0.00002 0.00000 -0.00008 -0.00019 2.07710 A29 2.02420 0.00000 0.00000 -0.00091 -0.00076 2.02344 A30 1.70771 0.00006 0.00000 -0.00294 -0.00282 1.70489 A31 1.63924 -0.00007 0.00000 0.00218 0.00202 1.64126 A32 1.73456 0.00000 0.00000 0.00169 0.00172 1.73628 A33 2.10388 -0.00002 0.00000 0.00067 0.00064 2.10452 A34 2.07729 0.00002 0.00000 -0.00009 -0.00019 2.07709 A35 2.02420 0.00000 0.00000 -0.00092 -0.00077 2.02343 A36 2.06883 0.00000 0.00000 -0.00017 -0.00008 2.06875 A37 2.09070 0.00002 0.00000 0.00048 0.00042 2.09112 A38 2.09677 -0.00003 0.00000 0.00040 0.00036 2.09712 A39 1.92355 0.00002 0.00000 -0.00021 -0.00019 1.92336 A40 1.88584 -0.00003 0.00000 0.00004 0.00005 1.88589 A41 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A42 1.83820 0.00001 0.00000 -0.00009 -0.00010 1.83810 A43 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93701 A44 1.90481 0.00000 0.00000 0.00031 0.00029 1.90510 A45 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A46 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A47 1.88584 -0.00003 0.00000 0.00003 0.00004 1.88589 A48 1.93702 -0.00001 0.00000 -0.00006 -0.00002 1.93701 A49 1.90481 0.00000 0.00000 0.00031 0.00030 1.90510 A50 1.83820 0.00001 0.00000 -0.00009 -0.00009 1.83810 D1 2.06895 0.00016 0.00000 0.13451 0.13409 2.20304 D2 -2.09949 0.00019 0.00000 0.13373 0.13411 -1.96538 D3 -0.01506 0.00010 0.00000 0.13772 0.13762 0.12256 D4 -2.06895 -0.00016 0.00000 -0.13447 -0.13405 -2.20300 D5 2.09949 -0.00019 0.00000 -0.13370 -0.13408 1.96540 D6 0.01506 -0.00010 0.00000 -0.13769 -0.13759 -0.12253 D7 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D8 2.56293 -0.00003 0.00000 0.00899 0.00879 2.57172 D9 -1.77209 0.00014 0.00000 0.00084 0.00086 -1.77124 D10 -2.56293 0.00003 0.00000 -0.00902 -0.00882 -2.57175 D11 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D12 1.94816 0.00018 0.00000 -0.00810 -0.00788 1.94028 D13 1.77210 -0.00014 0.00000 -0.00090 -0.00092 1.77118 D14 -1.94816 -0.00018 0.00000 0.00817 0.00795 -1.94021 D15 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D16 -0.00941 0.00006 0.00000 0.08602 0.08592 0.07651 D17 -2.64585 0.00005 0.00000 0.07917 0.07925 -2.56660 D18 1.97702 0.00013 0.00000 0.08254 0.08238 2.05940 D19 0.99273 -0.00003 0.00000 0.00147 0.00132 0.99404 D20 -1.12919 -0.00001 0.00000 0.00082 0.00072 -1.12847 D21 3.10932 0.00000 0.00000 0.00101 0.00078 3.11010 D22 -3.04701 0.00001 0.00000 0.00203 0.00209 -3.04492 D23 1.11426 0.00003 0.00000 0.00138 0.00149 1.11575 D24 -0.93041 0.00004 0.00000 0.00156 0.00155 -0.92886 D25 -1.02184 -0.00005 0.00000 0.00532 0.00589 -1.01595 D26 3.13943 -0.00003 0.00000 0.00467 0.00530 -3.13846 D27 1.09475 -0.00002 0.00000 0.00485 0.00536 1.10011 D28 0.00942 -0.00007 0.00000 -0.08610 -0.08600 -0.07658 D29 2.64585 -0.00005 0.00000 -0.07913 -0.07921 2.56664 D30 -1.97702 -0.00013 0.00000 -0.08256 -0.08240 -2.05942 D31 -0.99273 0.00003 0.00000 -0.00151 -0.00135 -0.99408 D32 1.12919 0.00001 0.00000 -0.00085 -0.00074 1.12844 D33 -3.10933 0.00000 0.00000 -0.00103 -0.00081 -3.11013 D34 3.04701 -0.00001 0.00000 -0.00206 -0.00213 3.04488 D35 -1.11426 -0.00003 0.00000 -0.00141 -0.00152 -1.11578 D36 0.93041 -0.00004 0.00000 -0.00159 -0.00158 0.92883 D37 1.02184 0.00005 0.00000 -0.00536 -0.00594 1.01590 D38 -3.13943 0.00003 0.00000 -0.00470 -0.00533 3.13843 D39 -1.09476 0.00002 0.00000 -0.00489 -0.00539 -1.10015 D40 1.14725 -0.00004 0.00000 0.00189 0.00175 1.14900 D41 -0.58571 0.00000 0.00000 0.00103 0.00102 -0.58469 D42 2.98587 0.00000 0.00000 0.00203 0.00197 2.98784 D43 -1.74683 -0.00003 0.00000 -0.00137 -0.00147 -1.74830 D44 2.80338 0.00002 0.00000 -0.00224 -0.00220 2.80119 D45 0.09179 0.00001 0.00000 -0.00124 -0.00125 0.09054 D46 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D47 -2.89497 0.00002 0.00000 -0.00325 -0.00320 -2.89817 D48 2.89497 -0.00002 0.00000 0.00323 0.00318 2.89815 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.95935 -0.00002 0.00000 0.00089 0.00086 0.96021 D51 2.95931 -0.00002 0.00000 0.00070 0.00067 2.95998 D52 -1.21654 -0.00003 0.00000 0.00112 0.00105 -1.21549 D53 2.73079 0.00001 0.00000 -0.00115 -0.00115 2.72964 D54 -1.55243 0.00001 0.00000 -0.00135 -0.00134 -1.55377 D55 0.55490 0.00000 0.00000 -0.00093 -0.00096 0.55394 D56 -0.82833 0.00002 0.00000 -0.00194 -0.00195 -0.83028 D57 1.17164 0.00002 0.00000 -0.00214 -0.00214 1.16950 D58 -3.00422 0.00001 0.00000 -0.00172 -0.00176 -3.00598 D59 -1.14726 0.00004 0.00000 -0.00190 -0.00175 -1.14901 D60 1.74683 0.00003 0.00000 0.00136 0.00145 1.74828 D61 0.58571 0.00000 0.00000 -0.00097 -0.00096 0.58475 D62 -2.80339 -0.00002 0.00000 0.00228 0.00224 -2.80115 D63 -2.98587 0.00000 0.00000 -0.00207 -0.00200 -2.98788 D64 -0.09178 -0.00001 0.00000 0.00119 0.00120 -0.09059 D65 1.21654 0.00003 0.00000 -0.00116 -0.00109 1.21545 D66 -0.95935 0.00002 0.00000 -0.00093 -0.00090 -0.96025 D67 -2.95931 0.00001 0.00000 -0.00074 -0.00071 -2.96003 D68 -0.55490 0.00000 0.00000 0.00083 0.00086 -0.55404 D69 -2.73079 -0.00001 0.00000 0.00105 0.00105 -2.72974 D70 1.55243 -0.00001 0.00000 0.00125 0.00124 1.55367 D71 3.00422 -0.00001 0.00000 0.00171 0.00175 3.00596 D72 0.82832 -0.00002 0.00000 0.00193 0.00194 0.83026 D73 -1.17164 -0.00002 0.00000 0.00213 0.00213 -1.16952 D74 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 D75 2.16851 0.00003 0.00000 -0.00025 -0.00023 2.16828 D76 -2.09647 0.00002 0.00000 -0.00020 -0.00018 -2.09664 D77 -2.16851 -0.00003 0.00000 0.00036 0.00035 -2.16816 D78 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 D79 2.01821 0.00000 0.00000 0.00011 0.00011 2.01832 D80 2.09647 -0.00002 0.00000 0.00032 0.00030 2.09677 D81 -2.01821 0.00000 0.00000 0.00002 0.00001 -2.01819 D82 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300672 0.001800 NO RMS Displacement 0.039277 0.001200 NO Predicted change in Energy=-8.997716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554179 0.000067 0.197104 2 6 0 -0.712443 -0.691189 -0.910045 3 6 0 -0.712436 0.691112 -0.910150 4 1 0 -2.707463 0.000140 1.282050 5 1 0 -0.367899 -1.343626 -1.700254 6 1 0 -0.367834 1.343452 -1.700412 7 1 0 -3.526772 0.000062 -0.323139 8 8 0 -1.803179 1.147464 -0.180223 9 8 0 -1.803240 -1.147405 -0.180091 10 6 0 0.758206 0.705748 1.524674 11 6 0 1.094182 1.366329 0.356742 12 6 0 1.094042 -1.366317 0.356919 13 6 0 0.758142 -0.705550 1.524774 14 1 0 0.286601 1.246375 2.341677 15 1 0 0.286490 -1.246022 2.341853 16 6 0 2.116770 0.778851 -0.594206 17 1 0 1.961796 1.172071 -1.607988 18 1 0 3.109597 1.139344 -0.291740 19 6 0 2.116725 -0.779061 -0.594071 20 1 0 1.961790 -1.172445 -1.607795 21 1 0 3.109509 -1.139563 -0.291475 22 1 0 0.957859 -2.445338 0.302803 23 1 0 0.958067 2.445350 0.302465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257344 0.000000 3 C 2.257337 1.382300 0.000000 4 H 1.095721 3.043570 3.043569 0.000000 5 H 3.191442 1.081118 2.209780 4.021617 0.000000 6 H 3.191450 2.209796 1.081116 4.021620 2.687078 7 H 1.102991 2.956811 2.956791 1.802193 3.698706 8 O 1.422285 2.258979 1.389521 2.066960 3.252085 9 O 1.422279 1.389533 2.258978 2.066963 2.099906 10 C 3.637626 3.168927 2.844533 3.545082 3.983492 11 C 3.899063 3.016956 2.307553 4.144293 3.703076 12 C 3.898983 2.307463 3.016926 4.144214 2.523836 13 C 3.637592 2.844498 3.168930 3.545043 3.475042 14 H 3.771275 3.914836 3.446850 3.411793 4.844965 15 H 3.771218 3.446817 3.914826 3.411723 4.095898 16 C 4.801088 3.203938 2.848144 5.234496 3.449902 17 H 5.002598 3.333229 2.805320 5.614955 3.429974 18 H 5.797869 4.282656 3.897600 6.132926 4.499114 19 C 4.801077 2.848114 3.203977 5.234479 2.777720 20 H 5.002642 2.805350 3.333323 5.614987 2.337798 21 H 5.797830 3.897562 4.282685 6.132867 3.757481 22 H 4.280840 2.708865 3.754792 4.513743 2.642658 23 H 4.280933 3.754819 2.708943 4.513840 4.486136 6 7 8 9 10 6 H 0.000000 7 H 3.698711 0.000000 8 O 2.099905 2.075506 0.000000 9 O 3.252096 2.075501 2.294868 0.000000 10 C 3.475027 4.719475 3.108453 3.591852 0.000000 11 C 2.523865 4.866429 2.954815 3.873254 1.383225 12 C 3.703045 4.866353 3.873178 2.954749 2.402060 13 C 3.983473 4.719444 3.591802 3.108452 1.411298 14 H 4.095875 4.816260 3.276728 4.056714 1.087282 15 H 4.844937 4.816210 4.056643 3.276720 2.167879 16 C 2.777719 5.703468 3.958946 4.387303 2.518073 17 H 2.337753 5.757501 4.026681 4.646973 3.388165 18 H 3.757465 6.733523 4.914048 5.420115 3.002733 19 C 3.449940 5.703463 4.387302 3.958936 2.922210 20 H 3.430082 5.757553 4.647035 4.026712 3.845593 21 H 4.499153 6.733496 5.420089 4.914017 3.497455 22 H 4.486119 5.146232 4.556849 3.088929 3.385583 23 H 2.642671 5.146319 3.089009 4.556925 2.135406 11 12 13 14 15 11 C 0.000000 12 C 2.732647 0.000000 13 C 2.402063 1.383230 0.000000 14 H 2.146286 3.378962 2.167878 0.000000 15 H 3.378965 2.146293 1.087282 2.492397 0.000000 16 C 1.514966 2.559757 2.922224 3.491061 4.008799 17 H 2.156538 3.325248 3.845575 4.290881 4.924943 18 H 2.129308 3.280482 3.497528 3.862078 4.538250 19 C 2.559754 1.514969 2.518066 4.008786 3.491054 20 H 3.325286 2.156542 3.388178 4.924965 4.290893 21 H 3.280431 2.129305 3.002675 4.538171 3.862018 22 H 3.814486 1.088926 2.135407 4.270403 2.459028 23 H 1.088926 3.814481 3.385585 2.459023 4.270404 16 17 18 19 20 16 C 0.000000 17 H 1.098359 0.000000 18 H 1.098702 1.746719 0.000000 19 C 1.557912 2.204302 2.181165 0.000000 20 H 2.204300 2.344516 2.897211 1.098359 0.000000 21 H 2.181166 2.897257 2.278907 1.098702 1.746722 22 H 3.541623 4.212441 4.222961 2.218971 2.505697 23 H 2.218971 2.505702 2.586080 3.541623 4.212481 21 22 23 21 H 0.000000 22 H 2.586080 0.000000 23 H 4.222922 4.890689 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 2.552056 -0.000012 0.276422 2 6 0 0.756019 0.691158 -0.903469 3 6 0 0.756038 -0.691142 -0.903506 4 1 0 2.661864 -0.000029 1.366626 5 1 0 0.443315 1.343551 -1.706847 6 1 0 0.443298 -1.343527 -1.706874 7 1 0 3.544659 -0.000015 -0.204543 8 8 0 1.816750 -1.147440 -0.130555 9 8 0 1.816770 1.147429 -0.130534 10 6 0 -0.810721 -0.705685 1.470610 11 6 0 -1.099749 -1.366329 0.290219 12 6 0 -1.099659 1.366317 0.290266 13 6 0 -0.810682 0.705613 1.470643 14 1 0 -0.372130 -1.246264 2.305832 15 1 0 -0.372064 1.246132 2.305889 16 6 0 -2.083532 -0.778915 -0.700860 17 1 0 -1.888167 -1.172182 -1.707620 18 1 0 -3.087647 -1.139411 -0.438289 19 6 0 -2.083516 0.778997 -0.700800 20 1 0 -1.888205 1.172335 -1.707543 21 1 0 -3.087604 1.139496 -0.438133 22 1 0 -0.961439 2.445338 0.241582 23 1 0 -0.961559 -2.445351 0.241477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399377 0.9975049 0.9284133 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5641220738 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000522 0.000005 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424114 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000054602 0.000000964 0.000167141 2 6 0.000119133 -0.000040551 -0.000592197 3 6 0.000124175 0.000039756 -0.000589025 4 1 0.000088173 -0.000000147 -0.000217152 5 1 0.000194135 0.000017407 0.000082000 6 1 0.000193586 -0.000017538 0.000081373 7 1 0.000220927 0.000000097 -0.000313926 8 8 -0.000181161 0.000468857 0.000787452 9 8 -0.000177561 -0.000469347 0.000787806 10 6 0.000107807 0.000187190 -0.000136587 11 6 0.000018446 0.000050928 0.000141318 12 6 0.000020366 -0.000049928 0.000143363 13 6 0.000107555 -0.000187658 -0.000138166 14 1 -0.000133925 -0.000004315 -0.000061856 15 1 -0.000134199 0.000004363 -0.000061925 16 6 -0.000206024 -0.000071998 -0.000066443 17 1 -0.000008063 -0.000021457 0.000005834 18 1 -0.000005874 0.000023977 0.000033263 19 6 -0.000207528 0.000071778 -0.000066575 20 1 -0.000008040 0.000021408 0.000005760 21 1 -0.000005720 -0.000023942 0.000033311 22 1 -0.000036243 0.000012746 -0.000012684 23 1 -0.000035364 -0.000012588 -0.000012085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787806 RMS 0.000213040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439241 RMS 0.000106562 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09190 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23391 0.25509 0.25891 0.25957 0.28656 Eigenvalues --- 0.29609 0.29902 0.30413 0.31513 0.31906 Eigenvalues --- 0.32032 0.32719 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37399 0.38793 0.39098 Eigenvalues --- 0.41532 0.41664 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56176 0.56175 -0.17476 0.17475 0.15234 D17 R5 D41 D61 D55 1 -0.15234 -0.12435 0.11765 -0.11765 -0.11194 RFO step: Lambda0=6.019255962D-09 Lambda=-4.49207587D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05899054 RMS(Int)= 0.03245868 Iteration 2 RMS(Cart)= 0.04395696 RMS(Int)= 0.00454285 Iteration 3 RMS(Cart)= 0.00268819 RMS(Int)= 0.00385899 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00385899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07061 -0.00023 0.00000 -0.00720 -0.00720 2.06341 R2 2.08435 -0.00005 0.00000 0.00943 0.00943 2.09378 R3 2.68773 0.00007 0.00000 -0.00501 -0.00564 2.68209 R4 2.68772 0.00007 0.00000 -0.00489 -0.00554 2.68218 R5 2.61217 0.00020 0.00000 0.00170 0.00119 2.61336 R6 2.04302 -0.00001 0.00000 0.00127 0.00127 2.04429 R7 2.62584 0.00044 0.00000 0.00705 0.00729 2.63313 R8 4.36047 -0.00028 0.00000 -0.01964 -0.02002 4.34045 R9 2.04301 -0.00001 0.00000 0.00130 0.00130 2.04432 R10 2.62581 0.00044 0.00000 0.00725 0.00751 2.63332 R11 4.36064 -0.00028 0.00000 -0.02114 -0.02152 4.33912 R12 2.61392 -0.00016 0.00000 -0.00115 -0.00162 2.61230 R13 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R14 2.05467 0.00001 0.00000 -0.00085 -0.00085 2.05382 R15 2.86287 -0.00010 0.00000 -0.00078 0.00010 2.86297 R16 2.05777 -0.00001 0.00000 0.00013 0.00013 2.05791 R17 2.61393 -0.00016 0.00000 -0.00124 -0.00170 2.61222 R18 2.86288 -0.00010 0.00000 -0.00084 0.00004 2.86292 R19 2.05777 -0.00001 0.00000 0.00013 0.00013 2.05790 R20 2.05467 0.00001 0.00000 -0.00084 -0.00084 2.05383 R21 2.07560 -0.00001 0.00000 0.00018 0.00018 2.07577 R22 2.07625 0.00001 0.00000 0.00012 0.00012 2.07637 R23 2.94403 0.00002 0.00000 -0.00048 0.00180 2.94583 R24 2.07560 -0.00001 0.00000 0.00018 0.00018 2.07578 R25 2.07625 0.00001 0.00000 0.00013 0.00013 2.07638 A1 1.92162 0.00022 0.00000 0.00792 0.00762 1.92924 A2 1.91399 -0.00014 0.00000 -0.00591 0.00007 1.91407 A3 1.91401 -0.00014 0.00000 -0.00602 -0.00004 1.91397 A4 1.91821 -0.00018 0.00000 0.00553 0.01002 1.92824 A5 1.91822 -0.00018 0.00000 0.00552 0.01002 1.92824 A6 1.87728 0.00041 0.00000 -0.00746 -0.02882 1.84846 A7 2.21859 -0.00001 0.00000 0.00394 0.00534 2.22392 A8 1.90537 0.00005 0.00000 -0.00522 -0.01222 1.89315 A9 1.86776 0.00001 0.00000 0.00080 0.00107 1.86884 A10 2.02195 0.00006 0.00000 0.01836 0.02190 2.04385 A11 1.54605 -0.00002 0.00000 -0.00223 -0.00272 1.54333 A12 1.80295 -0.00019 0.00000 -0.03045 -0.02604 1.77691 A13 2.21862 -0.00001 0.00000 0.00367 0.00507 2.22369 A14 1.90538 0.00005 0.00000 -0.00535 -0.01233 1.89305 A15 1.86771 0.00001 0.00000 0.00118 0.00145 1.86917 A16 2.02197 0.00006 0.00000 0.01821 0.02176 2.04373 A17 1.54600 -0.00002 0.00000 -0.00172 -0.00222 1.54378 A18 1.80294 -0.00019 0.00000 -0.03038 -0.02596 1.77698 A19 1.86387 -0.00027 0.00000 -0.01865 -0.04445 1.81942 A20 1.86388 -0.00027 0.00000 -0.01869 -0.04452 1.81936 A21 2.06876 0.00002 0.00000 -0.00015 0.00048 2.06924 A22 2.09712 -0.00003 0.00000 -0.00006 -0.00035 2.09677 A23 2.09111 0.00001 0.00000 -0.00051 -0.00093 2.09019 A24 1.70486 -0.00004 0.00000 -0.01117 -0.01036 1.69449 A25 1.64122 -0.00005 0.00000 0.00627 0.00503 1.64626 A26 1.73627 0.00000 0.00000 0.00069 0.00098 1.73725 A27 2.10454 -0.00001 0.00000 0.00305 0.00271 2.10725 A28 2.07710 0.00001 0.00000 -0.00079 -0.00151 2.07559 A29 2.02344 0.00004 0.00000 -0.00030 0.00080 2.02424 A30 1.70489 -0.00004 0.00000 -0.01151 -0.01071 1.69419 A31 1.64126 -0.00005 0.00000 0.00598 0.00474 1.64600 A32 1.73628 0.00000 0.00000 0.00069 0.00097 1.73725 A33 2.10452 -0.00001 0.00000 0.00322 0.00287 2.10740 A34 2.07709 0.00001 0.00000 -0.00074 -0.00146 2.07564 A35 2.02343 0.00004 0.00000 -0.00025 0.00086 2.02429 A36 2.06875 0.00002 0.00000 -0.00005 0.00057 2.06932 A37 2.09112 0.00001 0.00000 -0.00054 -0.00095 2.09016 A38 2.09712 -0.00003 0.00000 -0.00010 -0.00039 2.09673 A39 1.92336 0.00000 0.00000 -0.00110 -0.00102 1.92234 A40 1.88589 -0.00004 0.00000 0.00070 0.00078 1.88668 A41 1.96894 0.00003 0.00000 -0.00016 -0.00045 1.96850 A42 1.83810 0.00001 0.00000 0.00001 -0.00003 1.83807 A43 1.93701 -0.00001 0.00000 -0.00019 0.00006 1.93707 A44 1.90510 0.00000 0.00000 0.00082 0.00073 1.90583 A45 1.96894 0.00003 0.00000 -0.00016 -0.00044 1.96850 A46 1.92336 0.00000 0.00000 -0.00110 -0.00102 1.92234 A47 1.88589 -0.00004 0.00000 0.00074 0.00083 1.88672 A48 1.93701 -0.00001 0.00000 -0.00017 0.00009 1.93709 A49 1.90510 0.00000 0.00000 0.00079 0.00070 1.90580 A50 1.83810 0.00001 0.00000 -0.00004 -0.00008 1.83803 D1 2.20304 0.00014 0.00000 0.36206 0.35836 2.56140 D2 -1.96538 0.00021 0.00000 0.37162 0.37438 -1.59100 D3 0.12256 0.00015 0.00000 0.37698 0.37486 0.49742 D4 -2.20300 -0.00014 0.00000 -0.36237 -0.35867 -2.56167 D5 1.96540 -0.00021 0.00000 -0.37186 -0.37461 1.59079 D6 -0.12253 -0.00015 0.00000 -0.37722 -0.37510 -0.49763 D7 -0.00008 0.00000 0.00000 0.00068 0.00068 0.00060 D8 2.57172 0.00021 0.00000 0.03729 0.03478 2.60650 D9 -1.77124 0.00002 0.00000 0.00029 0.00007 -1.77117 D10 -2.57175 -0.00021 0.00000 -0.03701 -0.03451 -2.60625 D11 0.00005 0.00000 0.00000 -0.00040 -0.00041 -0.00036 D12 1.94028 -0.00019 0.00000 -0.03739 -0.03512 1.90516 D13 1.77118 -0.00002 0.00000 0.00020 0.00043 1.77161 D14 -1.94021 0.00019 0.00000 0.03680 0.03453 -1.90568 D15 0.00002 0.00000 0.00000 -0.00019 -0.00019 -0.00017 D16 0.07651 0.00007 0.00000 0.23539 0.23174 0.30825 D17 -2.56660 -0.00009 0.00000 0.20660 0.20524 -2.36136 D18 2.05940 0.00001 0.00000 0.21946 0.21607 2.27547 D19 0.99404 0.00000 0.00000 0.00505 0.00387 0.99791 D20 -1.12847 0.00002 0.00000 0.00246 0.00177 -1.12670 D21 3.11010 -0.00001 0.00000 0.00126 -0.00034 3.10976 D22 -3.04492 -0.00002 0.00000 0.00860 0.00878 -3.03614 D23 1.11575 0.00000 0.00000 0.00601 0.00668 1.12243 D24 -0.92886 -0.00002 0.00000 0.00481 0.00457 -0.92429 D25 -1.01595 0.00002 0.00000 0.02426 0.02848 -0.98747 D26 -3.13846 0.00004 0.00000 0.02167 0.02639 -3.11208 D27 1.10011 0.00002 0.00000 0.02047 0.02427 1.12438 D28 -0.07658 -0.00007 0.00000 -0.23476 -0.23112 -0.30770 D29 2.56664 0.00009 0.00000 -0.20696 -0.20562 2.36101 D30 -2.05942 -0.00001 0.00000 -0.21924 -0.21587 -2.27528 D31 -0.99408 0.00000 0.00000 -0.00472 -0.00354 -0.99762 D32 1.12844 -0.00002 0.00000 -0.00219 -0.00150 1.12694 D33 -3.11013 0.00001 0.00000 -0.00098 0.00062 -3.10951 D34 3.04488 0.00002 0.00000 -0.00825 -0.00844 3.03644 D35 -1.11578 0.00000 0.00000 -0.00571 -0.00639 -1.12218 D36 0.92883 0.00002 0.00000 -0.00450 -0.00427 0.92456 D37 1.01590 -0.00002 0.00000 -0.02389 -0.02811 0.98779 D38 3.13843 -0.00004 0.00000 -0.02136 -0.02607 3.11236 D39 -1.10015 -0.00002 0.00000 -0.02015 -0.02394 -1.12410 D40 1.14900 0.00001 0.00000 0.00632 0.00520 1.15420 D41 -0.58469 0.00009 0.00000 0.00511 0.00506 -0.57963 D42 2.98784 -0.00002 0.00000 0.00007 -0.00039 2.98745 D43 -1.74830 0.00005 0.00000 0.00969 0.00897 -1.73933 D44 2.80119 0.00013 0.00000 0.00849 0.00883 2.81002 D45 0.09054 0.00003 0.00000 0.00345 0.00338 0.09392 D46 -0.00002 0.00000 0.00000 0.00015 0.00015 0.00013 D47 -2.89817 0.00005 0.00000 0.00331 0.00368 -2.89448 D48 2.89815 -0.00005 0.00000 -0.00315 -0.00352 2.89463 D49 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D50 0.96021 0.00001 0.00000 0.00288 0.00272 0.96293 D51 2.95998 0.00001 0.00000 0.00270 0.00258 2.96257 D52 -1.21549 -0.00001 0.00000 0.00410 0.00375 -1.21174 D53 2.72964 -0.00007 0.00000 -0.00581 -0.00586 2.72378 D54 -1.55377 -0.00007 0.00000 -0.00599 -0.00600 -1.55977 D55 0.55394 -0.00008 0.00000 -0.00459 -0.00483 0.54911 D56 -0.83028 0.00003 0.00000 -0.00107 -0.00112 -0.83140 D57 1.16950 0.00003 0.00000 -0.00125 -0.00126 1.16824 D58 -3.00598 0.00002 0.00000 0.00015 -0.00009 -3.00607 D59 -1.14901 -0.00001 0.00000 -0.00625 -0.00513 -1.15414 D60 1.74828 -0.00005 0.00000 -0.00949 -0.00876 1.73952 D61 0.58475 -0.00009 0.00000 -0.00557 -0.00552 0.57923 D62 -2.80115 -0.00013 0.00000 -0.00880 -0.00915 -2.81030 D63 -2.98788 0.00002 0.00000 0.00019 0.00066 -2.98722 D64 -0.09059 -0.00003 0.00000 -0.00304 -0.00297 -0.09356 D65 1.21545 0.00001 0.00000 -0.00384 -0.00350 1.21195 D66 -0.96025 -0.00001 0.00000 -0.00266 -0.00250 -0.96275 D67 -2.96003 -0.00001 0.00000 -0.00245 -0.00233 -2.96236 D68 -0.55404 0.00008 0.00000 0.00540 0.00564 -0.54840 D69 -2.72974 0.00007 0.00000 0.00658 0.00663 -2.72311 D70 1.55367 0.00007 0.00000 0.00680 0.00680 1.56047 D71 3.00596 -0.00002 0.00000 -0.00004 0.00020 3.00616 D72 0.83026 -0.00003 0.00000 0.00114 0.00119 0.83146 D73 -1.16952 -0.00003 0.00000 0.00135 0.00136 -1.16815 D74 0.00006 0.00000 0.00000 -0.00046 -0.00046 -0.00040 D75 2.16828 0.00002 0.00000 -0.00217 -0.00207 2.16621 D76 -2.09664 0.00003 0.00000 -0.00184 -0.00170 -2.09835 D77 -2.16816 -0.00002 0.00000 0.00126 0.00117 -2.16699 D78 0.00006 0.00000 0.00000 -0.00044 -0.00044 -0.00038 D79 2.01832 0.00001 0.00000 -0.00012 -0.00007 2.01825 D80 2.09677 -0.00003 0.00000 0.00087 0.00074 2.09751 D81 -2.01819 -0.00001 0.00000 -0.00083 -0.00087 -2.01907 D82 0.00007 0.00000 0.00000 -0.00050 -0.00050 -0.00044 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684078 0.001800 NO RMS Displacement 0.100196 0.001200 NO Predicted change in Energy=-4.765329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.608942 0.000267 0.130684 2 6 0 -0.725945 -0.691499 -0.820609 3 6 0 -0.725655 0.691431 -0.820697 4 1 0 -3.069461 0.000413 1.120729 5 1 0 -0.416100 -1.348991 -1.621839 6 1 0 -0.415957 1.348495 -1.622357 7 1 0 -3.385774 0.000150 -0.659350 8 8 0 -1.764395 1.133029 -0.003483 9 8 0 -1.764467 -1.132660 -0.003056 10 6 0 0.822646 0.705318 1.539209 11 6 0 1.122803 1.366105 0.362682 12 6 0 1.123181 -1.366283 0.363027 13 6 0 0.822771 -0.705283 1.539320 14 1 0 0.372785 1.244794 2.368548 15 1 0 0.372992 -1.244688 2.368752 16 6 0 2.110889 0.779338 -0.624576 17 1 0 1.918031 1.172753 -1.631864 18 1 0 3.114036 1.140592 -0.359099 19 6 0 2.110868 -0.779527 -0.624594 20 1 0 1.917615 -1.172936 -1.631812 21 1 0 3.114136 -1.140790 -0.359559 22 1 0 0.984317 -2.445316 0.314943 23 1 0 0.983957 2.445138 0.314474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220174 0.000000 3 C 2.220271 1.382930 0.000000 4 H 1.091910 3.120833 3.120909 0.000000 5 H 3.114545 1.081791 2.213815 4.047579 0.000000 6 H 3.114491 2.213700 1.081806 4.047584 2.697486 7 H 1.107982 2.753012 2.753206 1.807965 3.400814 8 O 1.419300 2.252770 1.393495 2.061522 3.255365 9 O 1.419347 1.393393 2.252771 2.061494 2.117865 10 C 3.775822 3.149282 2.822514 3.977501 3.968237 11 C 3.980610 3.008618 2.296163 4.473794 3.698418 12 C 3.981229 2.296867 3.008917 4.474396 2.511848 13 C 3.776070 2.822761 3.149303 3.977775 3.455733 14 H 3.930340 3.889364 3.418195 3.867117 4.824235 15 H 3.930749 3.418436 3.889494 3.867598 4.069197 16 C 4.842950 3.201471 2.844674 5.521670 3.451086 17 H 4.997478 3.335294 2.806909 5.816033 3.436199 18 H 5.855997 4.279603 3.893333 6.459531 4.500489 19 C 4.843049 2.844939 3.201255 5.521799 2.775672 20 H 4.997251 2.806821 3.334764 5.815854 2.340368 21 H 5.856276 3.893668 4.279448 6.459912 3.754899 22 H 4.350441 2.700065 3.748715 4.802499 2.629491 23 H 4.349723 3.748422 2.699420 4.801763 4.483847 6 7 8 9 10 6 H 0.000000 7 H 3.400770 0.000000 8 O 2.117891 2.083855 0.000000 9 O 3.255265 2.083895 2.265690 0.000000 10 C 3.455910 4.800180 3.042305 3.528442 0.000000 11 C 2.511667 4.820545 2.919642 3.835873 1.382371 12 C 3.698745 4.821107 3.836533 2.920121 2.401095 13 C 3.968457 4.800379 3.528890 3.042265 1.410601 14 H 4.069421 4.984383 3.194770 3.980532 1.086835 15 H 4.824519 4.984711 3.981138 3.194801 2.166300 16 C 2.775690 5.551725 3.940644 4.365823 2.519329 17 H 2.340614 5.518255 4.026594 4.639908 3.387340 18 H 3.754982 6.605929 4.891381 5.393907 3.007242 19 C 3.450920 5.551773 4.365926 3.940715 2.923410 20 H 3.435588 5.517949 4.639626 4.026438 3.844759 21 H 4.500306 6.606092 5.394173 4.891618 3.502051 22 H 4.484072 5.101691 4.523425 3.062679 3.384001 23 H 2.629391 5.101064 3.062052 4.522753 2.133769 11 12 13 14 15 11 C 0.000000 12 C 2.732388 0.000000 13 C 2.401071 1.382329 0.000000 14 H 2.144933 3.376822 2.166311 0.000000 15 H 3.376799 2.144878 1.086838 2.489482 0.000000 16 C 1.515021 2.560198 2.923319 3.492341 4.009611 17 H 2.155920 3.325369 3.844870 4.289088 4.923017 18 H 2.129984 3.281675 3.501591 3.868510 4.543573 19 C 2.560220 1.514993 2.519371 4.009702 3.492379 20 H 3.325126 2.155897 3.387250 4.922885 4.289000 21 H 3.282006 2.129995 3.007617 4.544071 3.868895 22 H 3.814235 1.088994 2.133756 4.267104 2.456290 23 H 1.088997 3.814272 3.383988 2.456334 4.267101 16 17 18 19 20 16 C 0.000000 17 H 1.098453 0.000000 18 H 1.098766 1.746824 0.000000 19 C 1.558866 2.205261 2.182589 0.000000 20 H 2.205279 2.345689 2.898902 1.098456 0.000000 21 H 2.182575 2.898605 2.281382 1.098773 1.746804 22 H 3.542634 4.213349 4.224781 2.219617 2.505963 23 H 2.219612 2.505931 2.587040 3.542632 4.213099 21 22 23 21 H 0.000000 22 H 2.587058 0.000000 23 H 4.225028 4.890454 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 2.625988 0.000129 0.128659 2 6 0 0.763874 0.691357 -0.863262 3 6 0 0.763761 -0.691573 -0.862938 4 1 0 3.065033 0.000341 1.128413 5 1 0 0.471310 1.348567 -1.671192 6 1 0 0.471521 -1.348919 -1.670896 7 1 0 3.419691 0.000113 -0.644425 8 8 0 1.784678 -1.132787 -0.023362 9 8 0 1.784453 1.132902 -0.023618 10 6 0 -0.835109 -0.704961 1.463007 11 6 0 -1.109720 -1.366140 0.280476 12 6 0 -1.110454 1.366248 0.279985 13 6 0 -0.835417 0.705640 1.462688 14 1 0 -0.403184 -1.244127 2.302024 15 1 0 -0.403712 1.245355 2.301471 16 6 0 -2.076343 -0.779802 -0.728056 17 1 0 -1.861740 -1.173493 -1.730828 18 1 0 -3.084940 -1.141110 -0.484182 19 6 0 -2.076520 0.779064 -0.728545 20 1 0 -1.861624 1.172197 -1.731476 21 1 0 -3.085321 1.140272 -0.485334 22 1 0 -0.970722 2.445285 0.234583 23 1 0 -0.969728 -2.445169 0.235601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9695910 0.9967633 0.9246033 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6364365182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 0.000907 -0.000048 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489951664 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001614556 -0.000008381 0.003238146 2 6 0.002618421 -0.001530587 -0.000539114 3 6 0.002565933 0.001530866 -0.000552115 4 1 0.000702517 0.000004087 0.000665603 5 1 -0.000044374 -0.000016655 -0.000057584 6 1 -0.000039526 0.000019019 -0.000052276 7 1 0.002252115 -0.000003032 0.000282105 8 8 -0.004647507 0.001896253 -0.001651899 9 8 -0.004688057 -0.001890792 -0.001654339 10 6 0.000240094 0.000150757 0.000338885 11 6 -0.000044800 0.000223491 -0.000228810 12 6 -0.000057979 -0.000228495 -0.000243122 13 6 0.000243225 -0.000146539 0.000353986 14 1 -0.000138834 -0.000009656 -0.000041057 15 1 -0.000136998 0.000009328 -0.000040590 16 6 -0.000204855 -0.000438520 0.000000257 17 1 -0.000028325 -0.000121081 0.000091843 18 1 -0.000106855 -0.000012044 0.000086222 19 6 -0.000192919 0.000440329 0.000000455 20 1 -0.000029123 0.000121196 0.000092454 21 1 -0.000108184 0.000011742 0.000085662 22 1 0.000118435 0.000017599 -0.000085920 23 1 0.000113038 -0.000018884 -0.000088790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688057 RMS 0.001175735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360395 RMS 0.000551157 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00021 0.00190 0.00285 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09357 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22676 0.25205 0.25517 0.25889 0.28340 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36063 0.36919 0.38790 0.39040 Eigenvalues --- 0.41435 0.41518 0.43835 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 -0.56190 -0.56186 -0.17490 0.17490 -0.15528 D17 R5 D41 D61 D55 1 0.15525 0.12355 -0.11776 0.11775 0.11200 RFO step: Lambda0=9.471763218D-06 Lambda=-1.67962509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05527332 RMS(Int)= 0.00369862 Iteration 2 RMS(Cart)= 0.00444714 RMS(Int)= 0.00122708 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00122707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06341 0.00031 0.00000 0.00360 0.00360 2.06701 R2 2.09378 -0.00178 0.00000 -0.00756 -0.00756 2.08622 R3 2.68209 -0.00044 0.00000 0.00288 0.00273 2.68482 R4 2.68218 -0.00045 0.00000 0.00278 0.00262 2.68480 R5 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R6 2.04429 0.00004 0.00000 -0.00079 -0.00079 2.04350 R7 2.63313 0.00236 0.00000 0.00103 0.00109 2.63422 R8 4.34045 -0.00021 0.00000 0.01221 0.01210 4.35254 R9 2.04432 0.00004 0.00000 -0.00081 -0.00081 2.04350 R10 2.63332 0.00234 0.00000 0.00084 0.00090 2.63423 R11 4.33912 -0.00021 0.00000 0.01326 0.01314 4.35226 R12 2.61230 0.00042 0.00000 0.00085 0.00068 2.61298 R13 2.66565 0.00053 0.00000 0.00265 0.00230 2.66795 R14 2.05382 0.00002 0.00000 0.00047 0.00047 2.05429 R15 2.86297 -0.00020 0.00000 -0.00121 -0.00092 2.86205 R16 2.05791 -0.00003 0.00000 -0.00020 -0.00020 2.05771 R17 2.61222 0.00043 0.00000 0.00092 0.00075 2.61298 R18 2.86292 -0.00020 0.00000 -0.00116 -0.00087 2.86205 R19 2.05790 -0.00003 0.00000 -0.00019 -0.00019 2.05771 R20 2.05383 0.00002 0.00000 0.00046 0.00046 2.05429 R21 2.07577 -0.00012 0.00000 -0.00033 -0.00033 2.07545 R22 2.07637 -0.00008 0.00000 -0.00007 -0.00007 2.07629 R23 2.94583 -0.00023 0.00000 -0.00339 -0.00265 2.94318 R24 2.07578 -0.00012 0.00000 -0.00033 -0.00033 2.07545 R25 2.07638 -0.00008 0.00000 -0.00009 -0.00009 2.07629 A1 1.92924 0.00119 0.00000 0.00282 0.00267 1.93190 A2 1.91407 -0.00013 0.00000 -0.00114 0.00046 1.91453 A3 1.91397 -0.00013 0.00000 -0.00103 0.00057 1.91454 A4 1.92824 -0.00163 0.00000 -0.01553 -0.01388 1.91436 A5 1.92824 -0.00163 0.00000 -0.01554 -0.01389 1.91435 A6 1.84846 0.00235 0.00000 0.03145 0.02477 1.87323 A7 2.22392 -0.00022 0.00000 -0.00341 -0.00291 2.22102 A8 1.89315 -0.00009 0.00000 0.01062 0.00839 1.90154 A9 1.86884 -0.00011 0.00000 -0.00073 -0.00065 1.86819 A10 2.04385 0.00009 0.00000 -0.01373 -0.01255 2.03131 A11 1.54333 0.00031 0.00000 0.00272 0.00252 1.54584 A12 1.77691 0.00025 0.00000 0.00941 0.01078 1.78769 A13 2.22369 -0.00022 0.00000 -0.00322 -0.00272 2.22097 A14 1.89305 -0.00008 0.00000 0.01072 0.00850 1.90155 A15 1.86917 -0.00011 0.00000 -0.00101 -0.00092 1.86824 A16 2.04373 0.00008 0.00000 -0.01362 -0.01244 2.03130 A17 1.54378 0.00030 0.00000 0.00237 0.00217 1.54595 A18 1.77698 0.00024 0.00000 0.00927 0.01064 1.78762 A19 1.81942 -0.00056 0.00000 0.03735 0.02903 1.84845 A20 1.81936 -0.00056 0.00000 0.03744 0.02910 1.84846 A21 2.06924 0.00001 0.00000 -0.00036 -0.00015 2.06909 A22 2.09677 -0.00002 0.00000 -0.00009 -0.00018 2.09659 A23 2.09019 0.00001 0.00000 0.00005 -0.00008 2.09010 A24 1.69449 0.00019 0.00000 0.00417 0.00444 1.69894 A25 1.64626 -0.00013 0.00000 -0.00280 -0.00321 1.64305 A26 1.73725 -0.00006 0.00000 -0.00127 -0.00118 1.73606 A27 2.10725 -0.00025 0.00000 -0.00129 -0.00139 2.10586 A28 2.07559 0.00012 0.00000 0.00226 0.00202 2.07761 A29 2.02424 0.00012 0.00000 -0.00112 -0.00076 2.02348 A30 1.69419 0.00019 0.00000 0.00440 0.00468 1.69886 A31 1.64600 -0.00013 0.00000 -0.00266 -0.00307 1.64293 A32 1.73725 -0.00006 0.00000 -0.00123 -0.00114 1.73610 A33 2.10740 -0.00025 0.00000 -0.00137 -0.00147 2.10592 A34 2.07564 0.00012 0.00000 0.00223 0.00198 2.07762 A35 2.02429 0.00012 0.00000 -0.00118 -0.00082 2.02347 A36 2.06932 0.00000 0.00000 -0.00042 -0.00022 2.06910 A37 2.09016 0.00001 0.00000 0.00007 -0.00006 2.09010 A38 2.09673 -0.00001 0.00000 -0.00007 -0.00016 2.09657 A39 1.92234 -0.00004 0.00000 0.00052 0.00055 1.92288 A40 1.88668 -0.00015 0.00000 -0.00117 -0.00114 1.88554 A41 1.96850 0.00026 0.00000 0.00114 0.00104 1.96954 A42 1.83807 0.00009 0.00000 0.00023 0.00021 1.83828 A43 1.93707 -0.00009 0.00000 -0.00054 -0.00045 1.93662 A44 1.90583 -0.00008 0.00000 -0.00027 -0.00030 1.90552 A45 1.96850 0.00025 0.00000 0.00114 0.00104 1.96954 A46 1.92234 -0.00004 0.00000 0.00049 0.00052 1.92286 A47 1.88672 -0.00014 0.00000 -0.00118 -0.00114 1.88557 A48 1.93709 -0.00009 0.00000 -0.00055 -0.00047 1.93663 A49 1.90580 -0.00007 0.00000 -0.00025 -0.00028 1.90552 A50 1.83803 0.00008 0.00000 0.00025 0.00024 1.83826 D1 2.56140 -0.00031 0.00000 -0.18846 -0.18946 2.37194 D2 -1.59100 0.00003 0.00000 -0.19587 -0.19484 -1.78584 D3 0.49742 -0.00141 0.00000 -0.20424 -0.20453 0.29289 D4 -2.56167 0.00032 0.00000 0.18873 0.18972 -2.37195 D5 1.59079 -0.00002 0.00000 0.19607 0.19504 1.78583 D6 -0.49763 0.00142 0.00000 0.20443 0.20472 -0.29291 D7 0.00060 0.00000 0.00000 -0.00053 -0.00053 0.00008 D8 2.60650 -0.00040 0.00000 -0.01622 -0.01695 2.58955 D9 -1.77117 -0.00021 0.00000 -0.00135 -0.00139 -1.77256 D10 -2.60625 0.00040 0.00000 0.01602 0.01675 -2.58950 D11 -0.00036 0.00001 0.00000 0.00033 0.00033 -0.00003 D12 1.90516 0.00019 0.00000 0.01519 0.01589 1.92105 D13 1.77161 0.00021 0.00000 0.00091 0.00094 1.77255 D14 -1.90568 -0.00019 0.00000 -0.01478 -0.01548 -1.92116 D15 -0.00017 0.00000 0.00000 0.00009 0.00009 -0.00008 D16 0.30825 -0.00134 0.00000 -0.12542 -0.12634 0.18191 D17 -2.36136 -0.00088 0.00000 -0.11341 -0.11364 -2.47500 D18 2.27547 -0.00138 0.00000 -0.11812 -0.11896 2.15651 D19 0.99791 -0.00005 0.00000 -0.00126 -0.00164 0.99627 D20 -1.12670 0.00020 0.00000 -0.00007 -0.00031 -1.12701 D21 3.10976 0.00011 0.00000 0.00196 0.00142 3.11118 D22 -3.03614 -0.00020 0.00000 -0.00404 -0.00394 -3.04008 D23 1.12243 0.00006 0.00000 -0.00285 -0.00261 1.11982 D24 -0.92429 -0.00003 0.00000 -0.00083 -0.00088 -0.92517 D25 -0.98747 -0.00002 0.00000 -0.01678 -0.01538 -1.00284 D26 -3.11208 0.00023 0.00000 -0.01559 -0.01405 -3.12612 D27 1.12438 0.00014 0.00000 -0.01356 -0.01232 1.11206 D28 -0.30770 0.00133 0.00000 0.12493 0.12584 -0.18186 D29 2.36101 0.00088 0.00000 0.11371 0.11392 2.47494 D30 -2.27528 0.00138 0.00000 0.11795 0.11880 -2.15649 D31 -0.99762 0.00005 0.00000 0.00111 0.00149 -0.99614 D32 1.12694 -0.00020 0.00000 -0.00006 0.00018 1.12712 D33 -3.10951 -0.00011 0.00000 -0.00207 -0.00153 -3.11105 D34 3.03644 0.00019 0.00000 0.00387 0.00378 3.04022 D35 -1.12218 -0.00006 0.00000 0.00271 0.00246 -1.11971 D36 0.92456 0.00003 0.00000 0.00070 0.00075 0.92531 D37 0.98779 0.00002 0.00000 0.01658 0.01518 1.00298 D38 3.11236 -0.00023 0.00000 0.01541 0.01387 3.12623 D39 -1.12410 -0.00014 0.00000 0.01340 0.01216 -1.11193 D40 1.15420 0.00001 0.00000 -0.00160 -0.00196 1.15224 D41 -0.57963 0.00010 0.00000 -0.00059 -0.00061 -0.58024 D42 2.98745 0.00009 0.00000 0.00006 -0.00009 2.98736 D43 -1.73933 0.00002 0.00000 0.00015 -0.00008 -1.73941 D44 2.81002 0.00011 0.00000 0.00116 0.00127 2.81129 D45 0.09392 0.00010 0.00000 0.00182 0.00179 0.09571 D46 0.00013 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D47 -2.89448 0.00001 0.00000 0.00173 0.00185 -2.89263 D48 2.89463 -0.00002 0.00000 -0.00191 -0.00203 2.89259 D49 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D50 0.96293 -0.00009 0.00000 -0.00145 -0.00152 0.96141 D51 2.96257 -0.00009 0.00000 -0.00156 -0.00161 2.96096 D52 -1.21174 -0.00013 0.00000 -0.00198 -0.00211 -1.21385 D53 2.72378 0.00000 0.00000 0.00148 0.00147 2.72525 D54 -1.55977 0.00000 0.00000 0.00137 0.00138 -1.55839 D55 0.54911 -0.00003 0.00000 0.00095 0.00088 0.54998 D56 -0.83140 0.00002 0.00000 0.00163 0.00162 -0.82978 D57 1.16824 0.00001 0.00000 0.00153 0.00153 1.16976 D58 -3.00607 -0.00002 0.00000 0.00111 0.00103 -3.00505 D59 -1.15414 -0.00001 0.00000 0.00160 0.00196 -1.15218 D60 1.73952 -0.00002 0.00000 -0.00027 -0.00003 1.73949 D61 0.57923 -0.00010 0.00000 0.00088 0.00090 0.58013 D62 -2.81030 -0.00011 0.00000 -0.00098 -0.00109 -2.81139 D63 -2.98722 -0.00009 0.00000 -0.00024 -0.00009 -2.98731 D64 -0.09356 -0.00010 0.00000 -0.00211 -0.00209 -0.09564 D65 1.21195 0.00012 0.00000 0.00201 0.00214 1.21409 D66 -0.96275 0.00009 0.00000 0.00152 0.00158 -0.96117 D67 -2.96236 0.00009 0.00000 0.00161 0.00166 -2.96070 D68 -0.54840 0.00003 0.00000 -0.00127 -0.00120 -0.54960 D69 -2.72311 0.00000 0.00000 -0.00176 -0.00175 -2.72485 D70 1.56047 0.00000 0.00000 -0.00167 -0.00167 1.55880 D71 3.00616 0.00002 0.00000 -0.00097 -0.00089 3.00527 D72 0.83146 -0.00001 0.00000 -0.00146 -0.00144 0.83002 D73 -1.16815 -0.00001 0.00000 -0.00137 -0.00136 -1.16952 D74 -0.00040 0.00000 0.00000 0.00016 0.00016 -0.00024 D75 2.16621 0.00006 0.00000 0.00123 0.00127 2.16747 D76 -2.09835 0.00007 0.00000 0.00108 0.00112 -2.09722 D77 -2.16699 -0.00006 0.00000 -0.00096 -0.00099 -2.16799 D78 -0.00038 0.00000 0.00000 0.00011 0.00011 -0.00027 D79 2.01825 0.00001 0.00000 -0.00004 -0.00003 2.01822 D80 2.09751 -0.00007 0.00000 -0.00077 -0.00081 2.09670 D81 -2.01907 -0.00001 0.00000 0.00031 0.00029 -2.01877 D82 -0.00044 0.00000 0.00000 0.00015 0.00015 -0.00028 Item Value Threshold Converged? Maximum Force 0.002360 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.360937 0.001800 NO RMS Displacement 0.055193 0.001200 NO Predicted change in Energy=-1.104475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.580820 0.000150 0.174461 2 6 0 -0.716984 -0.691873 -0.871758 3 6 0 -0.716896 0.691719 -0.871908 4 1 0 -2.878461 0.000305 1.226999 5 1 0 -0.388700 -1.346602 -1.667324 6 1 0 -0.388577 1.346196 -1.667672 7 1 0 -3.468492 0.000107 -0.481904 8 8 0 -1.784212 1.144567 -0.098006 9 8 0 -1.784336 -1.144408 -0.097727 10 6 0 0.786788 0.705985 1.529957 11 6 0 1.109020 1.366737 0.358839 12 6 0 1.109095 -1.366784 0.359083 13 6 0 0.786835 -0.705833 1.530078 14 1 0 0.319862 1.245533 2.350089 15 1 0 0.319965 -1.245272 2.350314 16 6 0 2.115845 0.778646 -0.607734 17 1 0 1.944335 1.171529 -1.618893 18 1 0 3.113295 1.139532 -0.321279 19 6 0 2.115754 -0.778816 -0.607733 20 1 0 1.943927 -1.171688 -1.618846 21 1 0 3.113242 -1.139820 -0.321562 22 1 0 0.971971 -2.445714 0.306211 23 1 0 0.971875 2.445656 0.305787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246631 0.000000 3 C 2.246635 1.383592 0.000000 4 H 1.093813 3.091258 3.091251 0.000000 5 H 3.164064 1.081372 2.212499 4.048478 0.000000 6 H 3.164051 2.212476 1.081375 4.048465 2.692798 7 H 1.103983 2.863846 2.863863 1.807896 3.564262 8 O 1.420743 2.260570 1.393973 2.064547 3.258241 9 O 1.420735 1.393970 2.260564 2.064553 2.110051 10 C 3.698155 3.159679 2.833765 3.744839 3.977120 11 C 3.939096 3.014388 2.303119 4.303586 3.702798 12 C 3.939297 2.303267 3.014468 4.303814 2.519945 13 C 3.698271 2.833811 3.159731 3.744982 3.466388 14 H 3.833834 3.899857 3.429699 3.611259 4.833304 15 H 3.834053 3.429761 3.899965 3.611541 4.080917 16 C 4.824577 3.202663 2.846359 5.377281 3.451399 17 H 5.006523 3.333631 2.805415 5.721035 3.433130 18 H 5.828112 4.281134 3.895393 6.292547 4.500740 19 C 4.824564 2.846344 3.202525 5.377310 2.778021 20 H 5.006244 2.805140 3.333193 5.720824 2.339678 21 H 5.828200 3.895383 4.281048 6.292729 3.757318 22 H 4.315314 2.704837 3.752829 4.653675 2.637103 23 H 4.315018 3.752724 2.704664 4.653328 4.486151 6 7 8 9 10 6 H 0.000000 7 H 3.564250 0.000000 8 O 2.110049 2.072188 0.000000 9 O 3.258217 2.072170 2.288975 0.000000 10 C 3.466436 4.759544 3.074518 3.561458 0.000000 11 C 2.519914 4.850582 2.937492 3.858214 1.382731 12 C 3.702839 4.850768 3.858373 2.937697 2.402332 13 C 3.977188 4.759647 3.561590 3.074576 1.411818 14 H 4.080982 4.891103 3.229626 4.016374 1.087083 15 H 4.833420 4.891302 4.016611 3.229730 2.167559 16 C 2.778076 5.639749 3.950211 4.378316 2.518212 17 H 2.339950 5.653642 4.026896 4.645482 3.387020 18 H 3.757471 6.681617 4.902596 5.408617 3.004608 19 C 3.451205 5.639712 4.378237 3.950249 2.922414 20 H 3.432593 5.653319 4.645106 4.026722 3.844422 21 H 4.500558 6.681644 5.408647 4.902693 3.499644 22 H 4.486188 5.130388 4.544233 3.074702 3.386008 23 H 2.637078 5.130110 3.074394 4.544016 2.135252 11 12 13 14 15 11 C 0.000000 12 C 2.733521 0.000000 13 C 2.402323 1.382728 0.000000 14 H 2.145352 3.378046 2.167559 0.000000 15 H 3.378043 2.145342 1.087083 2.490805 0.000000 16 C 1.514533 2.559522 2.922360 3.491741 4.008925 17 H 2.155755 3.324613 3.844518 4.289197 4.922816 18 H 2.128685 3.280447 3.499330 3.866615 4.541739 19 C 2.559526 1.514531 2.518251 4.008981 3.491774 20 H 3.324441 2.155739 3.386976 4.922701 4.289160 21 H 3.280652 2.128708 3.004844 4.542092 3.866839 22 H 3.815277 1.088893 2.135254 4.269425 2.458562 23 H 1.088893 3.815281 3.386002 2.458573 4.269429 16 17 18 19 20 16 C 0.000000 17 H 1.098279 0.000000 18 H 1.098727 1.746795 0.000000 19 C 1.557462 2.203560 2.181101 0.000000 20 H 2.203567 2.343217 2.897040 1.098281 0.000000 21 H 2.181103 2.896851 2.279352 1.098727 1.746786 22 H 3.541221 4.211410 4.222914 2.218577 2.504733 23 H 2.218582 2.504690 2.585507 3.541214 4.211208 21 22 23 21 H 0.000000 22 H 2.585441 0.000000 23 H 4.223110 4.891370 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 2.588855 0.000008 0.211405 2 6 0 0.756636 0.691807 -0.889386 3 6 0 0.756619 -0.691785 -0.889368 4 1 0 2.855342 -0.000002 1.272260 5 1 0 0.451914 1.346423 -1.694363 6 1 0 0.451932 -1.346375 -1.694383 7 1 0 3.495490 0.000018 -0.418509 8 8 0 1.800681 -1.144483 -0.084284 9 8 0 1.800686 1.144493 -0.084284 10 6 0 -0.817211 -0.705836 1.467130 11 6 0 -1.104750 -1.366748 0.287104 12 6 0 -1.104964 1.366774 0.287009 13 6 0 -0.817330 0.705982 1.467076 14 1 0 -0.374637 -1.245260 2.300736 15 1 0 -0.374867 1.245545 2.300651 16 6 0 -2.082673 -0.778827 -0.708800 17 1 0 -1.881413 -1.171824 -1.714416 18 1 0 -3.088116 -1.139729 -0.451827 19 6 0 -2.082658 0.778636 -0.708988 20 1 0 -1.881119 1.171393 -1.714645 21 1 0 -3.088166 1.139622 -0.452389 22 1 0 -0.966393 2.445704 0.238070 23 1 0 -0.966048 -2.445665 0.238251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521237 0.9973243 0.9260102 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8376967878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000089 -0.001343 0.000034 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577260 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.000265123 0.000004043 -0.001209749 2 6 -0.000879640 0.000322648 0.000324592 3 6 -0.000873878 -0.000322386 0.000321554 4 1 0.000219323 -0.000001120 -0.000127701 5 1 0.000072547 -0.000008475 0.000054186 6 1 0.000073892 0.000008831 0.000055155 7 1 -0.000593241 0.000001152 0.000267587 8 8 0.000929845 -0.000137582 0.000151702 9 8 0.000938012 0.000132404 0.000151985 10 6 -0.000060491 -0.000086816 -0.000109887 11 6 -0.000035240 -0.000086839 0.000104347 12 6 -0.000038327 0.000088057 0.000103739 13 6 -0.000058558 0.000086221 -0.000111726 14 1 0.000011869 -0.000005694 0.000012036 15 1 0.000011993 0.000005655 0.000012191 16 6 0.000033444 0.000069733 -0.000004215 17 1 -0.000003059 0.000018923 -0.000018370 18 1 0.000008348 0.000006347 -0.000023369 19 6 0.000033258 -0.000069980 -0.000004105 20 1 -0.000002151 -0.000018850 -0.000018386 21 1 0.000008277 -0.000006325 -0.000022385 22 1 -0.000030590 -0.000007291 0.000045687 23 1 -0.000030760 0.000007345 0.000045133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209749 RMS 0.000293099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904884 RMS 0.000147912 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00190 0.00411 0.00433 Eigenvalues --- 0.01344 0.01442 0.01498 0.01601 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05474 0.07200 0.07205 0.07503 Eigenvalues --- 0.07549 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23127 0.25513 0.25784 0.25890 0.28658 Eigenvalues --- 0.29156 0.29885 0.30412 0.31511 0.31911 Eigenvalues --- 0.31965 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37267 0.38792 0.39082 Eigenvalues --- 0.41526 0.41591 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56191 -0.56187 0.17445 -0.17444 -0.15633 D17 R5 D41 D61 D55 1 0.15631 0.12391 -0.11766 0.11765 0.11195 RFO step: Lambda0=5.387627795D-07 Lambda=-1.90411336D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149745 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R2 2.08622 0.00032 0.00000 0.00094 0.00094 2.08716 R3 2.68482 -0.00015 0.00000 -0.00028 -0.00028 2.68453 R4 2.68480 -0.00014 0.00000 -0.00031 -0.00031 2.68449 R5 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R6 2.04350 -0.00001 0.00000 0.00003 0.00003 2.04353 R7 2.63422 -0.00090 0.00000 -0.00264 -0.00264 2.63158 R8 4.35254 -0.00004 0.00000 -0.00372 -0.00372 4.34883 R9 2.04350 -0.00001 0.00000 0.00001 0.00001 2.04351 R10 2.63423 -0.00090 0.00000 -0.00275 -0.00276 2.63147 R11 4.35226 -0.00004 0.00000 -0.00265 -0.00265 4.34962 R12 2.61298 -0.00010 0.00000 0.00007 0.00007 2.61306 R13 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R14 2.05429 0.00000 0.00000 0.00002 0.00002 2.05430 R15 2.86205 0.00002 0.00000 0.00019 0.00019 2.86224 R16 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R17 2.61298 -0.00010 0.00000 0.00012 0.00012 2.61310 R18 2.86205 0.00002 0.00000 0.00023 0.00023 2.86228 R19 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R20 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R21 2.07545 0.00002 0.00000 0.00010 0.00010 2.07555 R22 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R23 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R24 2.07545 0.00002 0.00000 0.00009 0.00009 2.07554 R25 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 A1 1.93190 -0.00020 0.00000 -0.00226 -0.00226 1.92964 A2 1.91453 -0.00027 0.00000 -0.00252 -0.00253 1.91200 A3 1.91454 -0.00027 0.00000 -0.00248 -0.00249 1.91206 A4 1.91436 0.00036 0.00000 0.00367 0.00367 1.91803 A5 1.91435 0.00036 0.00000 0.00369 0.00368 1.91803 A6 1.87323 0.00001 0.00000 -0.00001 -0.00001 1.87322 A7 2.22102 0.00001 0.00000 -0.00031 -0.00031 2.22071 A8 1.90154 0.00014 0.00000 0.00031 0.00031 1.90185 A9 1.86819 0.00001 0.00000 0.00022 0.00022 1.86841 A10 2.03131 -0.00004 0.00000 0.00078 0.00078 2.03208 A11 1.54584 0.00000 0.00000 -0.00033 -0.00033 1.54552 A12 1.78769 -0.00024 0.00000 -0.00143 -0.00143 1.78627 A13 2.22097 0.00001 0.00000 -0.00011 -0.00011 2.22086 A14 1.90155 0.00014 0.00000 0.00036 0.00036 1.90190 A15 1.86824 0.00001 0.00000 -0.00003 -0.00003 1.86821 A16 2.03130 -0.00004 0.00000 0.00087 0.00087 2.03216 A17 1.54595 0.00000 0.00000 -0.00072 -0.00072 1.54523 A18 1.78762 -0.00024 0.00000 -0.00137 -0.00137 1.78625 A19 1.84845 -0.00020 0.00000 -0.00075 -0.00075 1.84770 A20 1.84846 -0.00020 0.00000 -0.00074 -0.00074 1.84772 A21 2.06909 0.00000 0.00000 -0.00015 -0.00015 2.06894 A22 2.09659 0.00001 0.00000 0.00017 0.00017 2.09676 A23 2.09010 -0.00001 0.00000 0.00019 0.00019 2.09029 A24 1.69894 -0.00006 0.00000 0.00004 0.00004 1.69898 A25 1.64305 0.00004 0.00000 0.00057 0.00057 1.64361 A26 1.73606 0.00001 0.00000 -0.00009 -0.00009 1.73597 A27 2.10586 0.00005 0.00000 0.00013 0.00013 2.10599 A28 2.07761 -0.00002 0.00000 -0.00053 -0.00053 2.07708 A29 2.02348 -0.00002 0.00000 0.00020 0.00020 2.02368 A30 1.69886 -0.00006 0.00000 0.00031 0.00031 1.69917 A31 1.64293 0.00004 0.00000 0.00088 0.00088 1.64381 A32 1.73610 0.00001 0.00000 -0.00014 -0.00014 1.73597 A33 2.10592 0.00005 0.00000 -0.00006 -0.00006 2.10587 A34 2.07762 -0.00002 0.00000 -0.00056 -0.00056 2.07706 A35 2.02347 -0.00002 0.00000 0.00019 0.00019 2.02366 A36 2.06910 0.00000 0.00000 -0.00022 -0.00022 2.06888 A37 2.09010 -0.00001 0.00000 0.00021 0.00021 2.09031 A38 2.09657 0.00001 0.00000 0.00021 0.00021 2.09679 A39 1.92288 0.00001 0.00000 -0.00008 -0.00008 1.92280 A40 1.88554 0.00003 0.00000 0.00042 0.00042 1.88596 A41 1.96954 -0.00005 0.00000 -0.00038 -0.00038 1.96916 A42 1.83828 -0.00002 0.00000 -0.00006 -0.00006 1.83822 A43 1.93662 0.00002 0.00000 0.00011 0.00011 1.93673 A44 1.90552 0.00001 0.00000 0.00002 0.00002 1.90555 A45 1.96954 -0.00005 0.00000 -0.00037 -0.00037 1.96916 A46 1.92286 0.00001 0.00000 -0.00004 -0.00004 1.92282 A47 1.88557 0.00003 0.00000 0.00033 0.00033 1.88591 A48 1.93663 0.00002 0.00000 0.00009 0.00009 1.93672 A49 1.90552 0.00001 0.00000 0.00004 0.00004 1.90556 A50 1.83826 -0.00002 0.00000 -0.00001 -0.00001 1.83825 D1 2.37194 -0.00016 0.00000 -0.00199 -0.00198 2.36996 D2 -1.78584 -0.00034 0.00000 -0.00406 -0.00406 -1.78990 D3 0.29289 0.00031 0.00000 0.00240 0.00240 0.29529 D4 -2.37195 0.00015 0.00000 0.00218 0.00217 -2.36978 D5 1.78583 0.00034 0.00000 0.00421 0.00422 1.79005 D6 -0.29291 -0.00031 0.00000 -0.00224 -0.00224 -0.29515 D7 0.00008 0.00000 0.00000 -0.00041 -0.00041 -0.00033 D8 2.58955 0.00019 0.00000 0.00207 0.00207 2.59162 D9 -1.77256 -0.00001 0.00000 0.00063 0.00063 -1.77192 D10 -2.58950 -0.00019 0.00000 -0.00220 -0.00220 -2.59171 D11 -0.00003 0.00000 0.00000 0.00027 0.00027 0.00024 D12 1.92105 -0.00021 0.00000 -0.00116 -0.00116 1.91989 D13 1.77255 0.00001 0.00000 -0.00081 -0.00081 1.77174 D14 -1.92116 0.00021 0.00000 0.00167 0.00167 -1.91949 D15 -0.00008 0.00000 0.00000 0.00023 0.00023 0.00015 D16 0.18191 0.00019 0.00000 0.00122 0.00122 0.18313 D17 -2.47500 0.00001 0.00000 0.00002 0.00002 -2.47498 D18 2.15651 0.00015 0.00000 0.00092 0.00092 2.15743 D19 0.99627 0.00002 0.00000 -0.00011 -0.00011 0.99617 D20 -1.12701 -0.00003 0.00000 -0.00027 -0.00027 -1.12728 D21 3.11118 -0.00002 0.00000 -0.00064 -0.00064 3.11054 D22 -3.04008 0.00003 0.00000 -0.00051 -0.00051 -3.04059 D23 1.11982 -0.00002 0.00000 -0.00068 -0.00068 1.11914 D24 -0.92517 -0.00001 0.00000 -0.00105 -0.00105 -0.92622 D25 -1.00284 -0.00003 0.00000 0.00009 0.00009 -1.00275 D26 -3.12612 -0.00009 0.00000 -0.00008 -0.00008 -3.12620 D27 1.11206 -0.00007 0.00000 -0.00045 -0.00045 1.11162 D28 -0.18186 -0.00019 0.00000 -0.00165 -0.00165 -0.18351 D29 2.47494 -0.00001 0.00000 0.00020 0.00020 2.47513 D30 -2.15649 -0.00015 0.00000 -0.00111 -0.00111 -2.15760 D31 -0.99614 -0.00002 0.00000 -0.00029 -0.00029 -0.99643 D32 1.12712 0.00003 0.00000 -0.00005 -0.00005 1.12707 D33 -3.11105 0.00002 0.00000 0.00028 0.00028 -3.11077 D34 3.04022 -0.00003 0.00000 0.00010 0.00010 3.04032 D35 -1.11971 0.00002 0.00000 0.00035 0.00035 -1.11936 D36 0.92531 0.00001 0.00000 0.00067 0.00067 0.92598 D37 1.00298 0.00003 0.00000 -0.00051 -0.00051 1.00247 D38 3.12623 0.00009 0.00000 -0.00026 -0.00026 3.12597 D39 -1.11193 0.00007 0.00000 0.00006 0.00006 -1.11187 D40 1.15224 0.00003 0.00000 -0.00021 -0.00021 1.15203 D41 -0.58024 0.00000 0.00000 -0.00094 -0.00094 -0.58118 D42 2.98736 -0.00001 0.00000 -0.00044 -0.00044 2.98692 D43 -1.73941 0.00002 0.00000 -0.00120 -0.00120 -1.74062 D44 2.81129 -0.00001 0.00000 -0.00193 -0.00193 2.80936 D45 0.09571 -0.00002 0.00000 -0.00144 -0.00144 0.09427 D46 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00006 D47 -2.89263 -0.00001 0.00000 -0.00096 -0.00096 -2.89359 D48 2.89259 0.00001 0.00000 0.00094 0.00094 2.89354 D49 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D50 0.96141 0.00002 0.00000 -0.00011 -0.00011 0.96131 D51 2.96096 0.00002 0.00000 0.00001 0.00001 2.96097 D52 -1.21385 0.00002 0.00000 0.00009 0.00009 -1.21377 D53 2.72525 -0.00002 0.00000 0.00031 0.00031 2.72556 D54 -1.55839 -0.00002 0.00000 0.00043 0.00043 -1.55796 D55 0.54998 -0.00002 0.00000 0.00051 0.00051 0.55049 D56 -0.82978 -0.00001 0.00000 -0.00033 -0.00033 -0.83012 D57 1.16976 -0.00001 0.00000 -0.00022 -0.00022 1.16955 D58 -3.00505 0.00000 0.00000 -0.00014 -0.00014 -3.00519 D59 -1.15218 -0.00003 0.00000 0.00010 0.00010 -1.15208 D60 1.73949 -0.00002 0.00000 0.00102 0.00102 1.74051 D61 0.58013 0.00000 0.00000 0.00132 0.00132 0.58145 D62 -2.81139 0.00001 0.00000 0.00224 0.00224 -2.80914 D63 -2.98731 0.00001 0.00000 0.00023 0.00023 -2.98708 D64 -0.09564 0.00002 0.00000 0.00115 0.00115 -0.09449 D65 1.21409 -0.00002 0.00000 -0.00063 -0.00063 1.21346 D66 -0.96117 -0.00002 0.00000 -0.00044 -0.00044 -0.96161 D67 -2.96070 -0.00002 0.00000 -0.00060 -0.00060 -2.96130 D68 -0.54960 0.00001 0.00000 -0.00153 -0.00153 -0.55113 D69 -2.72485 0.00002 0.00000 -0.00134 -0.00134 -2.72620 D70 1.55880 0.00002 0.00000 -0.00149 -0.00149 1.55731 D71 3.00527 0.00000 0.00000 -0.00030 -0.00030 3.00497 D72 0.83002 0.00001 0.00000 -0.00011 -0.00011 0.82991 D73 -1.16952 0.00001 0.00000 -0.00026 -0.00026 -1.16978 D74 -0.00024 0.00000 0.00000 0.00062 0.00062 0.00038 D75 2.16747 -0.00001 0.00000 0.00036 0.00036 2.16783 D76 -2.09722 -0.00001 0.00000 0.00042 0.00042 -2.09680 D77 -2.16799 0.00001 0.00000 0.00093 0.00093 -2.16706 D78 -0.00027 0.00000 0.00000 0.00066 0.00066 0.00039 D79 2.01822 0.00000 0.00000 0.00073 0.00073 2.01894 D80 2.09670 0.00001 0.00000 0.00092 0.00092 2.09762 D81 -2.01877 0.00000 0.00000 0.00066 0.00066 -2.01812 D82 -0.00028 0.00000 0.00000 0.00072 0.00072 0.00043 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.010964 0.001800 NO RMS Displacement 0.001497 0.001200 NO Predicted change in Energy=-9.251320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578786 -0.000036 0.173454 2 6 0 -0.716667 -0.691693 -0.872064 3 6 0 -0.716782 0.691689 -0.872124 4 1 0 -2.872659 -0.000048 1.226812 5 1 0 -0.387576 -1.346066 -1.667614 6 1 0 -0.387575 1.346172 -1.667522 7 1 0 -3.470638 0.000017 -0.478062 8 8 0 -1.781929 1.144326 -0.097735 9 8 0 -1.781994 -1.144388 -0.097849 10 6 0 0.785248 0.705847 1.529413 11 6 0 1.107751 1.366411 0.358216 12 6 0 1.107346 -1.366328 0.358312 13 6 0 0.785066 -0.705590 1.529499 14 1 0 0.319178 1.245636 2.349884 15 1 0 0.318861 -1.245171 2.350030 16 6 0 2.115501 0.778698 -0.607778 17 1 0 1.944362 1.171534 -1.619077 18 1 0 3.112810 1.139706 -0.320996 19 6 0 2.115487 -0.778952 -0.607510 20 1 0 1.944739 -1.172116 -1.618743 21 1 0 3.112657 -1.139892 -0.320173 22 1 0 0.969696 -2.445235 0.305675 23 1 0 0.970235 2.445327 0.305424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244768 0.000000 3 C 2.244722 1.383382 0.000000 4 H 1.093584 3.087387 3.087368 0.000000 5 H 3.162709 1.081389 2.212153 4.045381 0.000000 6 H 3.162732 2.212227 1.081380 4.045383 2.692238 7 H 1.104478 2.866715 2.866604 1.806703 3.568226 8 O 1.420595 2.259499 1.392515 2.062452 3.257421 9 O 1.420572 1.392575 2.259504 2.062473 2.109321 10 C 3.695080 3.158474 2.832609 3.737665 3.975782 11 C 3.935971 3.012953 2.301718 4.297131 3.701017 12 C 3.935543 2.301300 3.012781 4.296680 2.517852 13 C 3.694883 2.832473 3.158438 3.737427 3.465088 14 H 3.832328 3.899637 3.429491 3.605668 4.832878 15 H 3.831997 3.429366 3.899520 3.605239 4.080527 16 C 4.822145 3.202042 2.845923 5.371584 3.450112 17 H 5.004459 3.333274 2.805330 5.716238 3.431996 18 H 5.825612 4.280490 3.894899 6.286541 4.499461 19 C 4.822117 2.845822 3.202273 5.371502 2.776827 20 H 5.004799 2.805604 3.333901 5.716490 2.339304 21 H 5.825415 3.894764 4.280647 6.286209 3.756293 22 H 4.311404 2.702924 3.751227 4.646626 2.635191 23 H 4.311933 3.751402 2.703312 4.647220 4.484550 6 7 8 9 10 6 H 0.000000 7 H 3.568224 0.000000 8 O 2.109312 2.075049 0.000000 9 O 3.257479 2.075028 2.288714 0.000000 10 C 3.464956 4.758226 3.070875 3.558382 0.000000 11 C 2.517940 4.850570 2.933848 3.855222 1.382771 12 C 3.700871 4.850191 3.854773 2.933535 2.401902 13 C 3.975646 4.758066 3.558026 3.070929 1.411437 14 H 4.080338 4.889943 3.227345 4.014790 1.087091 15 H 4.832684 4.889672 4.014296 3.227362 2.167348 16 C 2.776774 5.641641 3.947631 4.375930 2.518425 17 H 2.338968 5.656552 4.024980 4.643636 3.387240 18 H 3.756122 6.683213 4.899830 5.406107 3.004961 19 C 3.450376 5.641661 4.375925 3.947614 2.922431 20 H 3.432760 5.656974 4.644074 4.025224 3.844742 21 H 4.499720 6.683120 5.405932 4.899700 3.499221 22 H 4.484468 5.129334 4.540829 3.070315 3.385391 23 H 2.635205 5.129790 3.070757 4.541305 2.134985 11 12 13 14 15 11 C 0.000000 12 C 2.732739 0.000000 13 C 2.401920 1.382794 0.000000 14 H 2.145501 3.377858 2.167341 0.000000 15 H 3.377873 2.145537 1.087090 2.490807 0.000000 16 C 1.514633 2.559461 2.922521 3.491787 4.009063 17 H 2.155825 3.324365 3.844619 4.289448 4.923060 18 H 2.129082 3.280785 3.499692 3.866420 4.541824 19 C 2.559442 1.514652 2.518375 4.008973 3.491743 20 H 3.324611 2.155850 3.387317 4.923207 4.289519 21 H 3.280460 2.129058 3.004594 4.541307 3.866053 22 H 3.814507 1.088926 2.134994 4.269015 2.458277 23 H 1.088925 3.814487 3.385399 2.458241 4.269013 16 17 18 19 20 16 C 0.000000 17 H 1.098332 0.000000 18 H 1.098724 1.746796 0.000000 19 C 1.557650 2.203848 2.181282 0.000000 20 H 2.203834 2.343650 2.897077 1.098328 0.000000 21 H 2.181289 2.897370 2.279598 1.098721 1.746812 22 H 3.541329 4.211373 4.223441 2.218839 2.504980 23 H 2.218835 2.505030 2.586055 3.541331 4.211647 21 22 23 21 H 0.000000 22 H 2.586095 0.000000 23 H 4.223167 4.890562 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 2.587018 -0.000069 0.209947 2 6 0 0.756287 0.691741 -0.889510 3 6 0 0.756359 -0.691640 -0.889686 4 1 0 2.849967 -0.000157 1.271447 5 1 0 0.450618 1.346193 -1.694286 6 1 0 0.450528 -1.346045 -1.694426 7 1 0 3.497538 -0.000097 -0.415214 8 8 0 1.798395 -1.144381 -0.084524 9 8 0 1.798536 1.144333 -0.084439 10 6 0 -0.815247 -0.705951 1.466906 11 6 0 -1.103388 -1.366405 0.286724 12 6 0 -1.102900 1.366334 0.287066 13 6 0 -0.815022 0.705485 1.467119 14 1 0 -0.373382 -1.245827 2.300607 15 1 0 -0.372990 1.244980 2.300977 16 6 0 -2.082445 -0.778575 -0.708272 17 1 0 -1.881823 -1.171330 -1.714168 18 1 0 -3.087724 -1.139573 -0.450804 19 6 0 -2.082389 0.779075 -0.707870 20 1 0 -1.882134 1.172319 -1.713644 21 1 0 -3.087522 1.140025 -0.449780 22 1 0 -0.963735 2.445241 0.238570 23 1 0 -0.964422 -2.445321 0.237882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528101 0.9986159 0.9271239 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0784914680 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 -0.000181 0.000037 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585919 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 -0.000129327 0.000003322 0.000113559 2 6 0.000088832 0.000033179 -0.000150055 3 6 0.000114460 -0.000034961 -0.000138696 4 1 -0.000031154 -0.000001348 0.000027351 5 1 0.000015258 0.000009272 -0.000007299 6 1 0.000012691 -0.000010632 -0.000010545 7 1 0.000016498 0.000001029 -0.000028818 8 8 -0.000019567 -0.000046643 0.000094838 9 8 0.000000852 0.000045667 0.000096522 10 6 0.000005490 0.000018634 0.000001148 11 6 -0.000010454 0.000014885 0.000009630 12 6 -0.000001215 -0.000010814 0.000017211 13 6 0.000002415 -0.000020850 -0.000006038 14 1 -0.000019455 -0.000002377 -0.000012615 15 1 -0.000021039 0.000002768 -0.000013237 16 6 -0.000011700 0.000006418 -0.000009879 17 1 -0.000003033 -0.000004383 0.000001623 18 1 -0.000003585 0.000005371 -0.000001182 19 6 -0.000019104 -0.000008230 -0.000009803 20 1 -0.000003266 0.000004180 0.000001039 21 1 -0.000002684 -0.000005173 -0.000001592 22 1 0.000007906 -0.000001612 0.000012434 23 1 0.000011181 0.000002297 0.000014406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150055 RMS 0.000042665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140671 RMS 0.000025442 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03904 -0.00005 0.00190 0.00410 0.00498 Eigenvalues --- 0.01344 0.01458 0.01498 0.01623 0.02274 Eigenvalues --- 0.02369 0.02528 0.02898 0.03181 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05169 Eigenvalues --- 0.05189 0.05479 0.06963 0.07200 0.07484 Eigenvalues --- 0.07503 0.07954 0.08524 0.09086 0.09436 Eigenvalues --- 0.09619 0.10317 0.10657 0.10958 0.11810 Eigenvalues --- 0.11868 0.12628 0.14564 0.18601 0.18974 Eigenvalues --- 0.23122 0.25498 0.25801 0.25890 0.28660 Eigenvalues --- 0.29151 0.29885 0.30415 0.31511 0.31907 Eigenvalues --- 0.31952 0.32782 0.34003 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.38048 0.38792 0.39359 Eigenvalues --- 0.41526 0.41571 0.43837 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56736 0.56607 0.16862 -0.16833 -0.15486 D29 R5 D61 D41 D13 1 0.15469 -0.12115 -0.11645 0.11626 -0.11450 RFO step: Lambda0=2.144954665D-10 Lambda=-5.03306599D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.148 Iteration 1 RMS(Cart)= 0.07772225 RMS(Int)= 0.00888765 Iteration 2 RMS(Cart)= 0.00819366 RMS(Int)= 0.00133958 Iteration 3 RMS(Cart)= 0.00008283 RMS(Int)= 0.00133713 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00133713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06657 0.00003 0.00000 0.00086 0.00086 2.06744 R2 2.08716 0.00000 0.00000 0.00073 0.00073 2.08789 R3 2.68453 0.00004 0.00000 0.01035 0.01073 2.69526 R4 2.68449 0.00004 0.00000 -0.01044 -0.00999 2.67450 R5 2.61421 -0.00007 0.00000 -0.00265 -0.00358 2.61063 R6 2.04353 0.00000 0.00000 0.00313 0.00313 2.04666 R7 2.63158 0.00013 0.00000 0.02806 0.02794 2.65953 R8 4.34883 -0.00002 0.00000 -0.16655 -0.16655 4.18228 R9 2.04351 0.00001 0.00000 -0.00335 -0.00335 2.04016 R10 2.63147 0.00014 0.00000 -0.01575 -0.01597 2.61550 R11 4.34962 -0.00002 0.00000 0.15838 0.15812 4.50774 R12 2.61306 -0.00001 0.00000 -0.00871 -0.00801 2.60504 R13 2.66723 0.00001 0.00000 0.00085 0.00224 2.66947 R14 2.05430 0.00000 0.00000 0.00027 0.00027 2.05457 R15 2.86224 0.00000 0.00000 -0.00671 -0.00712 2.85513 R16 2.05777 0.00000 0.00000 -0.00006 -0.00006 2.05771 R17 2.61310 -0.00001 0.00000 0.00670 0.00734 2.62044 R18 2.86228 0.00000 0.00000 0.00606 0.00573 2.86801 R19 2.05777 0.00000 0.00000 0.00012 0.00012 2.05790 R20 2.05430 0.00000 0.00000 -0.00061 -0.00061 2.05370 R21 2.07555 0.00000 0.00000 0.00195 0.00195 2.07750 R22 2.07629 0.00000 0.00000 0.00085 0.00085 2.07714 R23 2.94353 0.00003 0.00000 0.00130 0.00032 2.94385 R24 2.07554 0.00000 0.00000 -0.00219 -0.00219 2.07335 R25 2.07628 0.00000 0.00000 -0.00096 -0.00096 2.07533 A1 1.92964 0.00000 0.00000 0.00018 0.00014 1.92978 A2 1.91200 0.00004 0.00000 -0.01096 -0.01080 1.90120 A3 1.91206 0.00004 0.00000 0.01243 0.01252 1.92458 A4 1.91803 0.00001 0.00000 0.00216 0.00225 1.92028 A5 1.91803 0.00001 0.00000 0.00181 0.00192 1.91995 A6 1.87322 -0.00010 0.00000 -0.00578 -0.00626 1.86696 A7 2.22071 0.00000 0.00000 -0.02512 -0.02769 2.19301 A8 1.90185 -0.00002 0.00000 -0.01147 -0.01235 1.88950 A9 1.86841 0.00001 0.00000 0.04090 0.03848 1.90689 A10 2.03208 0.00003 0.00000 -0.01003 -0.01087 2.02121 A11 1.54552 0.00001 0.00000 0.06084 0.06240 1.60792 A12 1.78627 -0.00004 0.00000 -0.02163 -0.01982 1.76644 A13 2.22086 0.00000 0.00000 0.03109 0.02791 2.24877 A14 1.90190 -0.00002 0.00000 0.00719 0.00529 1.90720 A15 1.86821 0.00001 0.00000 -0.03967 -0.04190 1.82631 A16 2.03216 0.00003 0.00000 0.02084 0.01897 2.05114 A17 1.54523 0.00001 0.00000 -0.06111 -0.05898 1.48624 A18 1.78625 -0.00003 0.00000 -0.00406 -0.00241 1.78384 A19 1.84770 0.00007 0.00000 -0.00382 -0.00538 1.84232 A20 1.84772 0.00008 0.00000 0.00482 0.00354 1.85126 A21 2.06894 0.00000 0.00000 0.01157 0.01046 2.07940 A22 2.09676 -0.00001 0.00000 -0.00751 -0.00700 2.08976 A23 2.09029 0.00000 0.00000 -0.00239 -0.00177 2.08853 A24 1.69898 -0.00002 0.00000 -0.04589 -0.04485 1.65413 A25 1.64361 -0.00001 0.00000 -0.04745 -0.04766 1.59595 A26 1.73597 0.00001 0.00000 0.01084 0.01135 1.74732 A27 2.10599 0.00001 0.00000 0.03115 0.02701 2.13300 A28 2.07708 -0.00001 0.00000 0.00078 0.00050 2.07758 A29 2.02368 0.00001 0.00000 0.00283 0.00311 2.02679 A30 1.69917 -0.00002 0.00000 0.03973 0.04065 1.73982 A31 1.64381 -0.00001 0.00000 0.05112 0.05127 1.69508 A32 1.73597 0.00001 0.00000 -0.01010 -0.00979 1.72618 A33 2.10587 0.00001 0.00000 -0.02999 -0.03388 2.07199 A34 2.07706 -0.00001 0.00000 -0.00451 -0.00478 2.07228 A35 2.02366 0.00001 0.00000 0.00060 0.00074 2.02440 A36 2.06888 0.00000 0.00000 -0.01146 -0.01259 2.05630 A37 2.09031 0.00000 0.00000 0.00306 0.00368 2.09399 A38 2.09679 -0.00001 0.00000 0.00683 0.00736 2.10414 A39 1.92280 0.00000 0.00000 -0.00634 -0.00436 1.91844 A40 1.88596 0.00000 0.00000 0.01450 0.01648 1.90244 A41 1.96916 0.00000 0.00000 -0.00193 -0.00827 1.96089 A42 1.83822 0.00000 0.00000 -0.00794 -0.00890 1.82932 A43 1.93673 0.00000 0.00000 0.00367 0.00511 1.94184 A44 1.90555 0.00000 0.00000 -0.00198 0.00036 1.90591 A45 1.96916 0.00000 0.00000 0.00154 -0.00524 1.96392 A46 1.92282 0.00000 0.00000 0.00656 0.00889 1.93171 A47 1.88591 0.00000 0.00000 -0.01423 -0.01236 1.87355 A48 1.93672 0.00000 0.00000 -0.00366 -0.00183 1.93488 A49 1.90556 0.00000 0.00000 0.00136 0.00350 1.90906 A50 1.83825 0.00000 0.00000 0.00852 0.00751 1.84576 D1 2.36996 0.00000 0.00000 0.06172 0.06168 2.43164 D2 -1.78990 0.00004 0.00000 0.05627 0.05637 -1.73354 D3 0.29529 -0.00001 0.00000 0.05624 0.05623 0.35152 D4 -2.36978 -0.00001 0.00000 0.01569 0.01584 -2.35394 D5 1.79005 -0.00004 0.00000 0.00630 0.00623 1.79628 D6 -0.29515 0.00001 0.00000 0.00610 0.00615 -0.28900 D7 -0.00033 0.00000 0.00000 -0.10960 -0.10956 -0.10990 D8 2.59162 0.00002 0.00000 0.01139 0.01288 2.60450 D9 -1.77192 -0.00002 0.00000 -0.00897 -0.00723 -1.77915 D10 -2.59171 -0.00003 0.00000 -0.01605 -0.01764 -2.60934 D11 0.00024 0.00000 0.00000 0.10494 0.10480 0.10505 D12 1.91989 -0.00005 0.00000 0.08459 0.08470 2.00459 D13 1.77174 0.00002 0.00000 -0.00552 -0.00724 1.76450 D14 -1.91949 0.00004 0.00000 0.11547 0.11520 -1.80429 D15 0.00015 0.00000 0.00000 0.09511 0.09510 0.09525 D16 0.18313 0.00001 0.00000 -0.06601 -0.06546 0.11766 D17 -2.47498 -0.00001 0.00000 0.02148 0.02218 -2.45280 D18 2.15743 -0.00001 0.00000 -0.03450 -0.03614 2.12129 D19 0.99617 0.00000 0.00000 -0.08054 -0.08195 0.91422 D20 -1.12728 0.00000 0.00000 -0.06653 -0.06742 -1.19470 D21 3.11054 -0.00001 0.00000 -0.07696 -0.07826 3.03228 D22 -3.04059 0.00000 0.00000 -0.07595 -0.07502 -3.11561 D23 1.11914 0.00000 0.00000 -0.06194 -0.06049 1.05865 D24 -0.92622 -0.00001 0.00000 -0.07236 -0.07132 -0.99755 D25 -1.00275 0.00004 0.00000 -0.07389 -0.07365 -1.07640 D26 -3.12620 0.00003 0.00000 -0.05988 -0.05912 3.09786 D27 1.11162 0.00002 0.00000 -0.07030 -0.06995 1.04166 D28 -0.18351 0.00000 0.00000 -0.09777 -0.09844 -0.28195 D29 2.47513 0.00001 0.00000 0.01276 0.01209 2.48722 D30 -2.15760 0.00001 0.00000 -0.05400 -0.05228 -2.20988 D31 -0.99643 0.00000 0.00000 -0.08273 -0.08138 -1.07781 D32 1.12707 0.00000 0.00000 -0.06781 -0.06700 1.06008 D33 -3.11077 0.00001 0.00000 -0.07376 -0.07261 3.09981 D34 3.04032 0.00000 0.00000 -0.08472 -0.08530 2.95502 D35 -1.11936 0.00000 0.00000 -0.06980 -0.07091 -1.19027 D36 0.92598 0.00001 0.00000 -0.07574 -0.07652 0.84946 D37 1.00247 -0.00004 0.00000 -0.09160 -0.09188 0.91059 D38 3.12597 -0.00003 0.00000 -0.07667 -0.07749 3.04847 D39 -1.11187 -0.00003 0.00000 -0.08262 -0.08311 -1.19498 D40 1.15203 -0.00001 0.00000 -0.01857 -0.01928 1.13275 D41 -0.58118 0.00001 0.00000 0.05909 0.06058 -0.52059 D42 2.98692 0.00000 0.00000 -0.03353 -0.03284 2.95408 D43 -1.74062 0.00000 0.00000 -0.02577 -0.02681 -1.76743 D44 2.80936 0.00002 0.00000 0.05189 0.05306 2.86242 D45 0.09427 0.00001 0.00000 -0.04074 -0.04037 0.05390 D46 -0.00006 0.00000 0.00000 -0.00254 -0.00253 -0.00259 D47 -2.89359 0.00001 0.00000 0.00354 0.00324 -2.89035 D48 2.89354 -0.00001 0.00000 0.00388 0.00422 2.89775 D49 0.00000 0.00000 0.00000 0.00996 0.00999 0.00999 D50 0.96131 0.00001 0.00000 -0.10200 -0.10159 0.85971 D51 2.96097 0.00001 0.00000 -0.10675 -0.10541 2.85556 D52 -1.21377 0.00001 0.00000 -0.10054 -0.09893 -1.31270 D53 2.72556 -0.00001 0.00000 -0.17947 -0.18055 2.54501 D54 -1.55796 -0.00001 0.00000 -0.18423 -0.18436 -1.74232 D55 0.55049 -0.00001 0.00000 -0.17801 -0.17789 0.37261 D56 -0.83012 0.00000 0.00000 -0.09030 -0.09049 -0.92061 D57 1.16955 0.00000 0.00000 -0.09505 -0.09430 1.07524 D58 -3.00519 0.00000 0.00000 -0.08883 -0.08783 -3.09302 D59 -1.15208 0.00000 0.00000 -0.02105 -0.02053 -1.17261 D60 1.74051 -0.00001 0.00000 -0.02772 -0.02689 1.71361 D61 0.58145 -0.00001 0.00000 0.05737 0.05589 0.63734 D62 -2.80914 -0.00002 0.00000 0.05070 0.04952 -2.75962 D63 -2.98708 0.00000 0.00000 -0.03208 -0.03242 -3.01950 D64 -0.09449 -0.00001 0.00000 -0.03875 -0.03879 -0.13328 D65 1.21346 -0.00001 0.00000 -0.10360 -0.10490 1.10855 D66 -0.96161 -0.00001 0.00000 -0.10495 -0.10541 -1.06702 D67 -2.96130 -0.00001 0.00000 -0.11066 -0.11210 -3.07340 D68 -0.55113 0.00001 0.00000 -0.17628 -0.17594 -0.72707 D69 -2.72620 0.00001 0.00000 -0.17763 -0.17645 -2.90264 D70 1.55731 0.00001 0.00000 -0.18334 -0.18314 1.37416 D71 3.00497 0.00000 0.00000 -0.08854 -0.08901 2.91596 D72 0.82991 0.00000 0.00000 -0.08989 -0.08952 0.74039 D73 -1.16978 0.00000 0.00000 -0.09560 -0.09621 -1.26599 D74 0.00038 0.00000 0.00000 0.22003 0.21964 0.22002 D75 2.16783 0.00000 0.00000 0.22702 0.22602 2.39385 D76 -2.09680 0.00000 0.00000 0.23607 0.23618 -1.86063 D77 -2.16706 0.00000 0.00000 0.22702 0.22765 -1.93940 D78 0.00039 0.00000 0.00000 0.23400 0.23403 0.23443 D79 2.01894 0.00000 0.00000 0.24306 0.24419 2.26313 D80 2.09762 0.00000 0.00000 0.23573 0.23533 2.33295 D81 -2.01812 0.00000 0.00000 0.24271 0.24171 -1.77640 D82 0.00043 0.00000 0.00000 0.25177 0.25187 0.25230 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.377458 0.001800 NO RMS Displacement 0.081687 0.001200 NO Predicted change in Energy=-3.194131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574365 -0.069414 0.177124 2 6 0 -0.680095 -0.656655 -0.896779 3 6 0 -0.750393 0.722253 -0.850084 4 1 0 -2.878378 -0.135790 1.225979 5 1 0 -0.356012 -1.243754 -1.747234 6 1 0 -0.420714 1.442320 -1.583816 7 1 0 -3.460192 -0.025679 -0.481758 8 8 0 -1.775718 1.098920 -0.000105 9 8 0 -1.766729 -1.178455 -0.170407 10 6 0 0.824415 0.724857 1.528536 11 6 0 1.187610 1.383645 0.373359 12 6 0 1.027962 -1.342470 0.332165 13 6 0 0.740309 -0.685227 1.518824 14 1 0 0.393166 1.283936 2.355297 15 1 0 0.238184 -1.204849 2.330570 16 6 0 2.098415 0.758960 -0.657623 17 1 0 1.804096 1.086482 -1.664951 18 1 0 3.116057 1.151201 -0.520738 19 6 0 2.130383 -0.795200 -0.555831 20 1 0 2.088521 -1.252930 -1.552082 21 1 0 3.088098 -1.112386 -0.121951 22 1 0 0.857123 -2.416393 0.273807 23 1 0 1.082587 2.466476 0.327171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.255300 0.000000 3 C 2.238027 1.381488 0.000000 4 H 1.094041 3.099976 3.094284 0.000000 5 H 3.162802 1.083046 2.196725 4.053383 0.000000 6 H 3.166143 2.223734 1.079605 4.052837 2.691819 7 H 1.104866 2.880853 2.835150 1.807483 3.566660 8 O 1.426271 2.255317 1.384064 2.060012 3.249022 9 O 1.415283 1.407362 2.259998 2.067077 2.116783 10 C 3.742844 3.170848 2.852693 3.813520 3.999939 11 C 4.037615 3.043747 2.385394 4.423562 3.712535 12 C 3.823803 2.213166 2.970411 4.185030 2.499806 13 C 3.628559 2.802409 3.132876 3.671857 3.490130 14 H 3.922018 3.936213 3.449301 3.740853 4.876602 15 H 3.719808 3.399931 3.848060 3.475049 4.121052 16 C 4.818493 3.127503 2.855537 5.396017 3.349974 17 H 4.888789 3.130467 2.705936 5.637109 3.178497 18 H 5.861553 4.221435 3.904087 6.374999 4.392649 19 C 4.816497 2.834471 3.269269 5.356991 2.793350 20 H 5.112081 2.906923 3.528964 5.799630 2.452328 21 H 5.765477 3.873929 4.316259 6.194311 3.810603 22 H 4.158458 2.613425 3.701127 4.479035 2.632753 23 H 4.452701 3.789333 2.790709 4.823784 4.487598 6 7 8 9 10 6 H 0.000000 7 H 3.550771 0.000000 8 O 2.112368 2.081866 0.000000 9 O 3.267712 2.072112 2.283751 0.000000 10 C 3.428095 4.791914 3.039302 3.636349 0.000000 11 C 2.533907 4.931478 3.000309 3.948184 1.378530 12 C 3.677595 4.747624 3.732480 2.844254 2.397202 13 C 3.937106 4.699099 3.438126 3.063007 1.412623 14 H 4.025431 4.961082 3.207211 4.136145 1.087234 15 H 4.771171 4.793497 3.846452 3.205504 2.170413 16 C 2.769626 5.616466 3.944211 4.350896 2.530519 17 H 2.254548 5.509045 3.948029 4.484908 3.359897 18 H 3.704543 6.680839 4.919680 5.421405 3.103694 19 C 3.545610 5.643773 4.376545 3.934834 2.891489 20 H 3.682614 5.782729 4.782486 4.096038 3.872959 21 H 4.579884 6.647593 5.344289 4.855519 3.350199 22 H 4.469150 4.992554 4.400489 2.935033 3.382731 23 H 2.638311 5.244239 3.185471 4.653140 2.131471 11 12 13 14 15 11 C 0.000000 12 C 2.731097 0.000000 13 C 2.406740 1.386677 0.000000 14 H 2.137559 3.375505 2.167440 0.000000 15 H 3.381181 2.153209 1.086770 2.493728 0.000000 16 C 1.510868 2.557647 2.943985 3.501593 4.030670 17 H 2.150133 3.238930 3.795658 4.265220 4.864820 18 H 2.138305 3.362437 3.629939 3.962742 4.686479 19 C 2.549428 1.517687 2.499718 3.976857 3.475563 20 H 3.386812 2.164068 3.401533 4.957572 4.301284 21 H 3.176061 2.122103 2.895984 4.375131 3.761040 22 H 3.815681 1.088991 2.135568 4.270865 2.466008 23 H 1.088892 3.809342 3.386801 2.446834 4.266761 16 17 18 19 20 16 C 0.000000 17 H 1.099366 0.000000 18 H 1.099175 1.742025 0.000000 19 C 1.557818 2.208470 2.182032 0.000000 20 H 2.201785 2.359341 2.810578 1.097171 0.000000 21 H 2.183656 2.977336 2.298617 1.098215 1.750480 22 H 3.534294 4.114083 4.296721 2.222106 2.490754 23 H 2.217507 2.528539 2.565911 3.537810 4.286896 21 22 23 21 H 0.000000 22 H 2.614251 0.000000 23 H 4.126989 4.888363 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 2.585814 -0.022684 0.203431 2 6 0 0.737127 0.705102 -0.863837 3 6 0 0.768227 -0.674543 -0.928037 4 1 0 2.864023 -0.050281 1.261147 5 1 0 0.451652 1.368315 -1.671082 6 1 0 0.438155 -1.322917 -1.725666 7 1 0 3.487020 -0.039182 -0.435540 8 8 0 1.760239 -1.148776 -0.087414 9 8 0 1.818348 1.134182 -0.071677 10 6 0 -0.867684 -0.822817 1.404273 11 6 0 -1.218547 -1.375096 0.190919 12 6 0 -0.982955 1.339526 0.375893 13 6 0 -0.744599 0.580340 1.511541 14 1 0 -0.473730 -1.459363 2.192745 15 1 0 -0.249758 1.017615 2.374670 16 6 0 -2.084569 -0.642521 -0.807109 17 1 0 -1.773146 -0.896130 -1.830487 18 1 0 -3.115845 -1.014311 -0.726927 19 6 0 -2.076427 0.898597 -0.579760 20 1 0 -1.995969 1.433891 -1.534103 21 1 0 -3.036067 1.207837 -0.144401 22 1 0 -0.781175 2.409137 0.409355 23 1 0 -1.142177 -2.453282 0.059133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9607988 1.0024718 0.9307494 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8840323868 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999248 -0.036651 -0.001445 0.012586 Ang= -4.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489906117 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001535015 0.001971572 -0.000094513 2 6 -0.005323298 -0.002701702 -0.000328565 3 6 0.003268927 0.001884484 0.003189987 4 1 0.000306658 -0.000507674 -0.000363271 5 1 -0.000127752 -0.000529015 0.000565433 6 1 -0.000584509 0.000113921 -0.000314548 7 1 0.000307095 0.000471064 -0.000007845 8 8 -0.003903544 0.000043307 -0.001421021 9 8 0.003735592 -0.001189477 -0.000872230 10 6 0.000312182 -0.001443502 0.001443855 11 6 -0.001484780 0.001566194 -0.001182631 12 6 0.001934683 -0.000367666 0.001017903 13 6 -0.000890565 0.000936478 -0.000532800 14 1 0.000232287 -0.000010937 0.000175475 15 1 -0.000315939 0.000197301 -0.000083796 16 6 0.001519685 -0.001656464 -0.000355650 17 1 0.000241663 -0.000285690 -0.000115996 18 1 0.000015088 -0.000340316 0.000496777 19 6 -0.001147175 0.001079983 -0.000675049 20 1 -0.000224650 0.000188418 -0.000344597 21 1 0.000346231 0.000412516 -0.000157659 22 1 -0.000305135 0.000030879 -0.000286558 23 1 0.000552240 0.000136324 0.000247300 ------------------------------------------------------------------- Cartesian Forces: Max 0.005323298 RMS 0.001366283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003616024 RMS 0.000564842 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00035 0.00246 0.00421 0.00499 Eigenvalues --- 0.01343 0.01457 0.01499 0.01623 0.02270 Eigenvalues --- 0.02372 0.02527 0.02894 0.03179 0.03498 Eigenvalues --- 0.03601 0.04076 0.04362 0.04632 0.05161 Eigenvalues --- 0.05173 0.05466 0.06954 0.07188 0.07480 Eigenvalues --- 0.07502 0.07954 0.08520 0.09054 0.09438 Eigenvalues --- 0.09613 0.10308 0.10656 0.10958 0.11801 Eigenvalues --- 0.11864 0.12601 0.14527 0.18447 0.18934 Eigenvalues --- 0.23053 0.25469 0.25749 0.25783 0.28598 Eigenvalues --- 0.29088 0.29880 0.30407 0.31502 0.31900 Eigenvalues --- 0.31940 0.32782 0.34000 0.35270 0.35273 Eigenvalues --- 0.35971 0.36064 0.38024 0.38792 0.39342 Eigenvalues --- 0.41485 0.41526 0.43818 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 -0.57086 -0.56238 0.16983 -0.16674 0.15827 D29 R5 D13 D41 D61 1 -0.15132 0.12073 0.11973 -0.11759 0.11496 RFO step: Lambda0=1.432356201D-06 Lambda=-1.03232997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02872557 RMS(Int)= 0.00080899 Iteration 2 RMS(Cart)= 0.00076556 RMS(Int)= 0.00048849 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00048849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06744 -0.00040 0.00000 -0.00105 -0.00105 2.06639 R2 2.08789 -0.00022 0.00000 -0.00074 -0.00074 2.08715 R3 2.69526 -0.00158 0.00000 -0.01311 -0.01335 2.68191 R4 2.67450 0.00114 0.00000 0.01289 0.01267 2.68717 R5 2.61063 0.00243 0.00000 0.00535 0.00548 2.61611 R6 2.04666 -0.00019 0.00000 -0.00294 -0.00294 2.04372 R7 2.65953 -0.00362 0.00000 -0.02685 -0.02674 2.63279 R8 4.18228 0.00007 0.00000 0.14037 0.14035 4.32263 R9 2.04016 0.00011 0.00000 0.00305 0.00305 2.04321 R10 2.61550 0.00046 0.00000 0.01622 0.01630 2.63181 R11 4.50774 0.00024 0.00000 -0.12992 -0.12999 4.37775 R12 2.60504 0.00133 0.00000 0.00905 0.00922 2.61426 R13 2.66947 -0.00064 0.00000 -0.00308 -0.00275 2.66672 R14 2.05457 0.00004 0.00000 -0.00039 -0.00039 2.05419 R15 2.85513 0.00136 0.00000 0.00835 0.00829 2.86341 R16 2.05771 0.00007 0.00000 0.00053 0.00053 2.05824 R17 2.62044 0.00023 0.00000 -0.00746 -0.00731 2.61313 R18 2.86801 0.00023 0.00000 -0.00475 -0.00482 2.86319 R19 2.05790 0.00003 0.00000 -0.00051 -0.00051 2.05739 R20 2.05370 -0.00001 0.00000 0.00063 0.00063 2.05433 R21 2.07750 -0.00004 0.00000 -0.00051 -0.00051 2.07699 R22 2.07714 -0.00005 0.00000 -0.00128 -0.00128 2.07586 R23 2.94385 -0.00142 0.00000 -0.00285 -0.00304 2.94081 R24 2.07335 0.00024 0.00000 0.00085 0.00085 2.07420 R25 2.07533 0.00012 0.00000 0.00154 0.00154 2.07687 A1 1.92978 0.00024 0.00000 0.00102 0.00097 1.93075 A2 1.90120 -0.00021 0.00000 0.01210 0.01236 1.91356 A3 1.92458 -0.00073 0.00000 -0.01425 -0.01405 1.91053 A4 1.92028 -0.00067 0.00000 -0.00340 -0.00340 1.91688 A5 1.91995 -0.00024 0.00000 -0.00137 -0.00136 1.91859 A6 1.86696 0.00164 0.00000 0.00615 0.00566 1.87262 A7 2.19301 0.00033 0.00000 0.02857 0.02645 2.21946 A8 1.88950 0.00066 0.00000 0.01566 0.01475 1.90426 A9 1.90689 -0.00051 0.00000 -0.03465 -0.03488 1.87202 A10 2.02121 -0.00056 0.00000 0.01173 0.01018 2.03139 A11 1.60792 -0.00014 0.00000 -0.04712 -0.04625 1.56168 A12 1.76644 -0.00010 0.00000 -0.00484 -0.00442 1.76202 A13 2.24877 -0.00012 0.00000 -0.02028 -0.02260 2.22617 A14 1.90720 -0.00024 0.00000 -0.00759 -0.00917 1.89803 A15 1.82631 0.00002 0.00000 0.03662 0.03628 1.86259 A16 2.05114 -0.00008 0.00000 -0.01434 -0.01640 2.03473 A17 1.48624 0.00015 0.00000 0.04193 0.04283 1.52907 A18 1.78384 0.00100 0.00000 0.01962 0.01995 1.80378 A19 1.84232 -0.00114 0.00000 0.00651 0.00612 1.84844 A20 1.85126 -0.00077 0.00000 -0.00568 -0.00598 1.84528 A21 2.07940 -0.00019 0.00000 -0.00770 -0.00777 2.07163 A22 2.08976 0.00012 0.00000 0.00316 0.00315 2.09291 A23 2.08853 0.00008 0.00000 0.00182 0.00184 2.09036 A24 1.65413 -0.00011 0.00000 0.02999 0.03020 1.68433 A25 1.59595 0.00014 0.00000 0.02296 0.02311 1.61906 A26 1.74732 0.00025 0.00000 0.00438 0.00446 1.75178 A27 2.13300 -0.00046 0.00000 -0.01142 -0.01254 2.12046 A28 2.07758 0.00016 0.00000 -0.00174 -0.00223 2.07535 A29 2.02679 0.00021 0.00000 -0.00569 -0.00612 2.02068 A30 1.73982 -0.00002 0.00000 -0.03264 -0.03242 1.70740 A31 1.69508 0.00012 0.00000 -0.02693 -0.02657 1.66850 A32 1.72618 -0.00042 0.00000 -0.00207 -0.00199 1.72420 A33 2.07199 0.00000 0.00000 0.01889 0.01763 2.08962 A34 2.07228 0.00010 0.00000 0.00630 0.00580 2.07808 A35 2.02440 0.00005 0.00000 0.00586 0.00536 2.02976 A36 2.05630 0.00036 0.00000 0.01009 0.00999 2.06628 A37 2.09399 -0.00027 0.00000 -0.00370 -0.00366 2.09033 A38 2.10414 -0.00001 0.00000 -0.00350 -0.00349 2.10065 A39 1.91844 0.00012 0.00000 -0.00139 -0.00119 1.91725 A40 1.90244 0.00006 0.00000 -0.00589 -0.00573 1.89671 A41 1.96089 0.00009 0.00000 0.00514 0.00456 1.96545 A42 1.82932 0.00015 0.00000 0.00578 0.00569 1.83501 A43 1.94184 -0.00021 0.00000 -0.00414 -0.00407 1.93776 A44 1.90591 -0.00019 0.00000 0.00043 0.00072 1.90663 A45 1.96392 0.00044 0.00000 0.00535 0.00468 1.96860 A46 1.93171 0.00007 0.00000 -0.00018 0.00002 1.93172 A47 1.87355 0.00005 0.00000 0.00284 0.00305 1.87660 A48 1.93488 -0.00017 0.00000 0.00093 0.00106 1.93595 A49 1.90906 -0.00058 0.00000 -0.00667 -0.00643 1.90264 A50 1.84576 0.00017 0.00000 -0.00287 -0.00298 1.84279 D1 2.43164 -0.00042 0.00000 -0.04644 -0.04655 2.38508 D2 -1.73354 -0.00068 0.00000 -0.03962 -0.03959 -1.77313 D3 0.35152 -0.00038 0.00000 -0.03953 -0.03979 0.31174 D4 -2.35394 -0.00076 0.00000 -0.01971 -0.01951 -2.37345 D5 1.79628 -0.00041 0.00000 -0.01063 -0.01065 1.78563 D6 -0.28900 -0.00044 0.00000 -0.00941 -0.00914 -0.29814 D7 -0.10990 0.00061 0.00000 0.12365 0.12369 0.01379 D8 2.60450 -0.00060 0.00000 0.00832 0.00944 2.61394 D9 -1.77915 0.00044 0.00000 0.04430 0.04526 -1.73389 D10 -2.60934 0.00012 0.00000 0.03200 0.03086 -2.57849 D11 0.10505 -0.00109 0.00000 -0.08334 -0.08339 0.02166 D12 2.00459 -0.00005 0.00000 -0.04736 -0.04757 1.95702 D13 1.76450 0.00016 0.00000 0.04638 0.04553 1.81003 D14 -1.80429 -0.00105 0.00000 -0.06896 -0.06872 -1.87301 D15 0.09525 -0.00001 0.00000 -0.03298 -0.03290 0.06235 D16 0.11766 0.00063 0.00000 0.05392 0.05422 0.17188 D17 -2.45280 -0.00011 0.00000 -0.03435 -0.03389 -2.48668 D18 2.12129 0.00025 0.00000 0.01885 0.01863 2.13991 D19 0.91422 0.00013 0.00000 0.03035 0.02980 0.94401 D20 -1.19470 0.00010 0.00000 0.02606 0.02529 -1.16941 D21 3.03228 0.00011 0.00000 0.02700 0.02640 3.05868 D22 -3.11561 0.00025 0.00000 0.02792 0.02853 -3.08708 D23 1.05865 0.00023 0.00000 0.02364 0.02402 1.08267 D24 -0.99755 0.00024 0.00000 0.02457 0.02513 -0.97242 D25 -1.07640 -0.00037 0.00000 0.02796 0.02798 -1.04842 D26 3.09786 -0.00040 0.00000 0.02367 0.02348 3.12134 D27 1.04166 -0.00039 0.00000 0.02461 0.02458 1.06625 D28 -0.28195 0.00109 0.00000 0.07583 0.07532 -0.20663 D29 2.48722 0.00003 0.00000 -0.02660 -0.02676 2.46046 D30 -2.20988 0.00071 0.00000 0.02867 0.02881 -2.18107 D31 -1.07781 0.00006 0.00000 0.02686 0.02735 -1.05045 D32 1.06008 -0.00040 0.00000 0.02049 0.02112 1.08119 D33 3.09981 -0.00013 0.00000 0.02007 0.02055 3.12036 D34 2.95502 0.00014 0.00000 0.03297 0.03259 2.98761 D35 -1.19027 -0.00032 0.00000 0.02660 0.02635 -1.16393 D36 0.84946 -0.00005 0.00000 0.02619 0.02578 0.87524 D37 0.91059 0.00018 0.00000 0.03897 0.03902 0.94961 D38 3.04847 -0.00028 0.00000 0.03260 0.03278 3.08126 D39 -1.19498 -0.00001 0.00000 0.03219 0.03222 -1.16276 D40 1.13275 -0.00002 0.00000 0.00398 0.00394 1.13668 D41 -0.52059 -0.00006 0.00000 -0.04095 -0.04066 -0.56126 D42 2.95408 0.00023 0.00000 0.02651 0.02671 2.98078 D43 -1.76743 -0.00008 0.00000 0.01642 0.01627 -1.75116 D44 2.86242 -0.00012 0.00000 -0.02851 -0.02833 2.83409 D45 0.05390 0.00018 0.00000 0.03896 0.03904 0.09294 D46 -0.00259 0.00033 0.00000 0.03168 0.03165 0.02906 D47 -2.89035 0.00002 0.00000 0.01964 0.01953 -2.87083 D48 2.89775 0.00039 0.00000 0.01943 0.01952 2.91728 D49 0.00999 0.00008 0.00000 0.00739 0.00740 0.01739 D50 0.85971 0.00006 0.00000 0.01414 0.01423 0.87394 D51 2.85556 0.00034 0.00000 0.01703 0.01721 2.87277 D52 -1.31270 0.00019 0.00000 0.01686 0.01713 -1.29557 D53 2.54501 -0.00002 0.00000 0.06322 0.06305 2.60806 D54 -1.74232 0.00025 0.00000 0.06610 0.06603 -1.67629 D55 0.37261 0.00010 0.00000 0.06594 0.06595 0.43855 D56 -0.92061 -0.00031 0.00000 -0.00167 -0.00159 -0.92220 D57 1.07524 -0.00004 0.00000 0.00122 0.00139 1.07663 D58 -3.09302 -0.00019 0.00000 0.00105 0.00131 -3.09171 D59 -1.17261 -0.00064 0.00000 0.00158 0.00159 -1.17101 D60 1.71361 -0.00036 0.00000 0.01368 0.01378 1.72739 D61 0.63734 -0.00051 0.00000 -0.04416 -0.04448 0.59286 D62 -2.75962 -0.00024 0.00000 -0.03206 -0.03230 -2.79192 D63 -3.01950 -0.00017 0.00000 0.02212 0.02206 -2.99744 D64 -0.13328 0.00011 0.00000 0.03422 0.03424 -0.09903 D65 1.10855 0.00045 0.00000 0.02157 0.02129 1.12984 D66 -1.06702 0.00029 0.00000 0.01651 0.01637 -1.05065 D67 -3.07340 0.00003 0.00000 0.01842 0.01818 -3.05521 D68 -0.72707 0.00041 0.00000 0.07082 0.07092 -0.65615 D69 -2.90264 0.00025 0.00000 0.06576 0.06600 -2.83664 D70 1.37416 -0.00001 0.00000 0.06767 0.06782 1.44198 D71 2.91596 0.00005 0.00000 0.00634 0.00617 2.92213 D72 0.74039 -0.00010 0.00000 0.00127 0.00125 0.74164 D73 -1.26599 -0.00037 0.00000 0.00318 0.00307 -1.26292 D74 0.22002 -0.00029 0.00000 -0.07653 -0.07653 0.14349 D75 2.39385 0.00000 0.00000 -0.07206 -0.07216 2.32168 D76 -1.86063 -0.00024 0.00000 -0.07900 -0.07899 -1.93962 D77 -1.93940 -0.00035 0.00000 -0.07538 -0.07527 -2.01468 D78 0.23443 -0.00006 0.00000 -0.07091 -0.07091 0.16352 D79 2.26313 -0.00030 0.00000 -0.07786 -0.07774 2.18540 D80 2.33295 -0.00029 0.00000 -0.08031 -0.08029 2.25266 D81 -1.77640 0.00000 0.00000 -0.07584 -0.07593 -1.85233 D82 0.25230 -0.00025 0.00000 -0.08278 -0.08276 0.16955 Item Value Threshold Converged? Maximum Force 0.003616 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.111631 0.001800 NO RMS Displacement 0.028738 0.001200 NO Predicted change in Energy=-6.242294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576474 -0.032918 0.174707 2 6 0 -0.707370 -0.659069 -0.898345 3 6 0 -0.726137 0.724173 -0.845248 4 1 0 -2.874630 -0.088042 1.225312 5 1 0 -0.364220 -1.276882 -1.716989 6 1 0 -0.413496 1.417417 -1.613820 7 1 0 -3.464898 -0.005411 -0.480892 8 8 0 -1.786140 1.126767 -0.036605 9 8 0 -1.770153 -1.158660 -0.148721 10 6 0 0.809492 0.710846 1.531365 11 6 0 1.142711 1.370169 0.361715 12 6 0 1.074681 -1.362084 0.351625 13 6 0 0.756399 -0.699297 1.522765 14 1 0 0.369186 1.262488 2.358076 15 1 0 0.261198 -1.225715 2.334832 16 6 0 2.095320 0.760613 -0.646735 17 1 0 1.833270 1.098458 -1.659260 18 1 0 3.102931 1.157929 -0.463538 19 6 0 2.134799 -0.793169 -0.569309 20 1 0 2.057950 -1.237547 -1.570004 21 1 0 3.113711 -1.107554 -0.181024 22 1 0 0.907938 -2.436177 0.289677 23 1 0 1.038265 2.453515 0.319890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244338 0.000000 3 C 2.244380 1.384388 0.000000 4 H 1.093484 3.087557 3.092399 0.000000 5 H 3.165442 1.081491 2.212495 4.046311 0.000000 6 H 3.159236 2.215866 1.081219 4.047748 2.696723 7 H 1.104475 2.864524 2.857597 1.807313 3.571943 8 O 1.419208 2.257332 1.392691 2.062282 3.259305 9 O 1.421989 1.393210 2.262781 2.062537 2.109523 10 C 3.722697 3.175063 2.829598 3.782148 3.985029 11 C 3.979443 3.021318 2.316607 4.360185 3.687645 12 C 3.889590 2.287435 3.004650 4.240703 2.521281 13 C 3.656414 2.829489 3.135548 3.694114 3.476405 14 H 3.888713 3.931365 3.427944 3.691805 4.857204 15 H 3.760491 3.422375 3.858731 3.515502 4.100124 16 C 4.809378 3.151805 2.828667 5.378213 3.368406 17 H 4.908084 3.181627 2.711692 5.647377 3.236438 18 H 5.837904 4.243694 3.872417 6.335290 4.418210 19 C 4.829869 2.864293 3.250143 5.367704 2.792175 20 H 5.096374 2.903921 3.482062 5.784937 2.426944 21 H 5.801689 3.913611 4.305909 6.235176 3.805767 22 H 4.234383 2.679315 3.734444 4.549392 2.643682 23 H 4.389734 3.770878 2.731535 4.752899 4.475678 6 7 8 9 10 6 H 0.000000 7 H 3.552326 0.000000 8 O 2.110980 2.073029 0.000000 9 O 3.259326 2.076651 2.288231 0.000000 10 C 3.447772 4.778348 3.060853 3.601709 0.000000 11 C 2.515304 4.881831 2.965817 3.891054 1.383409 12 C 3.715275 4.810553 3.811744 2.895653 2.399822 13 C 3.960719 4.723925 3.497234 3.064041 1.411168 14 H 4.051241 4.936346 3.224646 4.089347 1.087029 15 H 4.799293 4.827136 3.917841 3.209194 2.167130 16 C 2.767815 5.615187 3.946144 4.344365 2.529812 17 H 2.269748 5.538742 3.966603 4.512313 3.373196 18 H 3.708873 6.670086 4.907775 5.404873 3.072358 19 C 3.531501 5.655528 4.398146 3.944507 2.903675 20 H 3.627506 5.762480 4.766373 4.084194 3.869543 21 H 4.568323 6.677031 5.387168 4.884239 3.398276 22 H 4.496629 5.062025 4.478737 2.999402 3.384558 23 H 2.630654 5.192885 3.140798 4.599415 2.134691 11 12 13 14 15 11 C 0.000000 12 C 2.733118 0.000000 13 C 2.404155 1.382808 0.000000 14 H 2.143687 3.378158 2.167090 0.000000 15 H 3.377702 2.147897 1.087103 2.490654 0.000000 16 C 1.515254 2.558177 2.937818 3.501472 4.024828 17 H 2.152914 3.267015 3.810099 4.278953 4.881185 18 H 2.137417 3.335980 3.591783 3.930115 4.646298 19 C 2.555597 1.515136 2.507104 3.989073 3.483032 20 H 3.371851 2.162171 3.398376 4.952970 4.298395 21 H 3.212245 2.122769 2.937089 4.426799 3.805302 22 H 3.814260 1.088723 2.135468 4.271845 2.462956 23 H 1.089173 3.815905 3.386234 2.453653 4.266211 16 17 18 19 20 16 C 0.000000 17 H 1.099098 0.000000 18 H 1.098500 1.745086 0.000000 19 C 1.556210 2.203898 2.180654 0.000000 20 H 2.201469 2.348483 2.838056 1.097619 0.000000 21 H 2.178085 2.948084 2.283056 1.099032 1.749513 22 H 3.536412 4.141044 4.278193 2.223179 2.493522 23 H 2.217577 2.526904 2.560302 3.540342 4.270292 21 22 23 21 H 0.000000 22 H 2.617678 0.000000 23 H 4.152060 4.891522 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 2.585768 0.005017 0.207066 2 6 0 0.751864 0.682687 -0.895028 3 6 0 0.758812 -0.701668 -0.888411 4 1 0 2.855086 0.022175 1.266727 5 1 0 0.436168 1.330615 -1.701345 6 1 0 0.462425 -1.365949 -1.688361 7 1 0 3.491796 -0.007838 -0.424450 8 8 0 1.792950 -1.140197 -0.065100 9 8 0 1.797161 1.147764 -0.099985 10 6 0 -0.841973 -0.755573 1.444228 11 6 0 -1.147556 -1.372257 0.244169 12 6 0 -1.058851 1.358114 0.328684 13 6 0 -0.778123 0.653562 1.484951 14 1 0 -0.428890 -1.338460 2.263518 15 1 0 -0.301705 1.148116 2.327706 16 6 0 -2.067258 -0.721055 -0.768786 17 1 0 -1.779771 -1.026759 -1.784618 18 1 0 -3.082502 -1.115837 -0.626912 19 6 0 -2.097254 0.829509 -0.639786 20 1 0 -1.989371 1.306715 -1.622335 21 1 0 -3.084177 1.138843 -0.268077 22 1 0 -0.882431 2.432245 0.307824 23 1 0 -1.050091 -2.454416 0.168485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548722 1.0001109 0.9285000 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3300516351 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 0.022887 0.000952 -0.008888 Ang= 2.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490413870 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.000116327 -0.001201927 -0.000109750 2 6 0.000983654 0.000983067 0.000151018 3 6 -0.001361650 -0.001019251 -0.000034507 4 1 -0.000040472 0.000244652 0.000023003 5 1 -0.000171914 0.000081835 -0.000092710 6 1 0.000058348 -0.000062444 0.000078569 7 1 -0.000047394 -0.000258221 0.000008331 8 8 0.001136408 0.000571873 -0.000223066 9 8 -0.001197704 0.000742911 0.000011867 10 6 0.000364176 0.000554868 -0.000787463 11 6 0.000088393 -0.000273486 0.000531392 12 6 0.000243699 -0.000071941 -0.000041268 13 6 -0.000068760 -0.000258511 0.000271841 14 1 0.000021186 0.000041825 0.000026637 15 1 0.000013932 -0.000002250 -0.000040402 16 6 -0.000381005 0.000060029 0.000035327 17 1 0.000316803 0.000090994 -0.000010707 18 1 0.000016922 -0.000056143 0.000319099 19 6 0.000266432 0.000019181 0.000287442 20 1 -0.000306425 0.000053321 0.000018523 21 1 0.000033658 -0.000137002 -0.000323550 22 1 0.000161123 -0.000017220 0.000001034 23 1 -0.000245739 -0.000086162 -0.000100659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361650 RMS 0.000428195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914917 RMS 0.000173705 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03904 -0.00063 0.00313 0.00482 0.00500 Eigenvalues --- 0.01344 0.01458 0.01499 0.01623 0.02273 Eigenvalues --- 0.02384 0.02529 0.02898 0.03181 0.03523 Eigenvalues --- 0.03616 0.04078 0.04362 0.04642 0.05171 Eigenvalues --- 0.05187 0.05483 0.06964 0.07197 0.07484 Eigenvalues --- 0.07504 0.07955 0.08524 0.09076 0.09478 Eigenvalues --- 0.09620 0.10316 0.10657 0.10965 0.11808 Eigenvalues --- 0.11867 0.12633 0.14551 0.18544 0.18972 Eigenvalues --- 0.23102 0.25487 0.25780 0.25840 0.28636 Eigenvalues --- 0.29175 0.29883 0.30412 0.31507 0.31906 Eigenvalues --- 0.31981 0.32782 0.34005 0.35270 0.35274 Eigenvalues --- 0.35972 0.36065 0.38056 0.38792 0.39365 Eigenvalues --- 0.41514 0.41557 0.43838 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.57546 0.55763 0.16925 -0.16717 -0.15722 D29 R5 D61 D68 D41 1 0.15249 -0.12095 -0.11761 0.11570 0.11498 RFO step: Lambda0=4.665807399D-06 Lambda=-9.88773798D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07329784 RMS(Int)= 0.00500469 Iteration 2 RMS(Cart)= 0.00509963 RMS(Int)= 0.00092001 Iteration 3 RMS(Cart)= 0.00003111 RMS(Int)= 0.00091946 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06639 0.00002 0.00000 0.00061 0.00061 2.06699 R2 2.08715 0.00003 0.00000 0.00026 0.00026 2.08741 R3 2.68191 0.00060 0.00000 0.01451 0.01478 2.69670 R4 2.68717 -0.00091 0.00000 -0.01669 -0.01635 2.67082 R5 2.61611 -0.00082 0.00000 -0.00443 -0.00506 2.61106 R6 2.04372 -0.00003 0.00000 0.00081 0.00081 2.04453 R7 2.63279 0.00054 0.00000 0.01000 0.00994 2.64272 R8 4.32263 0.00034 0.00000 -0.01897 -0.01900 4.30363 R9 2.04321 -0.00008 0.00000 -0.00041 -0.00041 2.04279 R10 2.63181 -0.00062 0.00000 -0.01053 -0.01071 2.62109 R11 4.37775 0.00027 0.00000 0.00083 0.00072 4.37847 R12 2.61426 -0.00074 0.00000 -0.00579 -0.00587 2.60840 R13 2.66672 0.00027 0.00000 0.00110 0.00101 2.66773 R14 2.05419 0.00003 0.00000 0.00063 0.00063 2.05482 R15 2.86341 -0.00022 0.00000 -0.00420 -0.00418 2.85923 R16 2.05824 -0.00006 0.00000 -0.00118 -0.00118 2.05706 R17 2.61313 0.00006 0.00000 0.00475 0.00474 2.61786 R18 2.86319 -0.00014 0.00000 -0.00006 0.00018 2.86337 R19 2.05739 -0.00001 0.00000 0.00068 0.00068 2.05807 R20 2.05433 -0.00004 0.00000 -0.00053 -0.00053 2.05379 R21 2.07699 -0.00004 0.00000 -0.00230 -0.00230 2.07469 R22 2.07586 0.00005 0.00000 0.00134 0.00134 2.07721 R23 2.94081 -0.00006 0.00000 0.00316 0.00350 2.94431 R24 2.07420 -0.00002 0.00000 0.00182 0.00182 2.07602 R25 2.07687 -0.00004 0.00000 -0.00166 -0.00166 2.07521 A1 1.93075 -0.00004 0.00000 -0.00238 -0.00239 1.92837 A2 1.91356 -0.00011 0.00000 -0.01101 -0.01114 1.90242 A3 1.91053 0.00025 0.00000 0.01316 0.01305 1.92358 A4 1.91688 0.00022 0.00000 0.00292 0.00304 1.91992 A5 1.91859 -0.00016 0.00000 -0.00269 -0.00259 1.91600 A6 1.87262 -0.00016 0.00000 0.00008 0.00011 1.87272 A7 2.21946 -0.00004 0.00000 -0.00914 -0.00994 2.20952 A8 1.90426 -0.00013 0.00000 -0.01135 -0.01131 1.89295 A9 1.87202 0.00014 0.00000 0.01214 0.01063 1.88264 A10 2.03139 0.00004 0.00000 -0.00501 -0.00551 2.02588 A11 1.56168 -0.00003 0.00000 -0.00066 0.00009 1.56176 A12 1.76202 0.00016 0.00000 0.04016 0.04104 1.80306 A13 2.22617 -0.00007 0.00000 -0.00288 -0.00361 2.22256 A14 1.89803 0.00026 0.00000 0.01247 0.01301 1.91104 A15 1.86259 -0.00003 0.00000 -0.00587 -0.00737 1.85522 A16 2.03473 -0.00013 0.00000 0.00133 0.00133 2.03606 A17 1.52907 -0.00001 0.00000 0.01005 0.01080 1.53987 A18 1.80378 -0.00013 0.00000 -0.02890 -0.02814 1.77564 A19 1.84844 -0.00006 0.00000 -0.00531 -0.00583 1.84262 A20 1.84528 0.00009 0.00000 0.00842 0.00814 1.85342 A21 2.07163 0.00012 0.00000 0.00057 -0.00063 2.07100 A22 2.09291 -0.00009 0.00000 0.00381 0.00434 2.09725 A23 2.09036 -0.00004 0.00000 -0.00184 -0.00122 2.08914 A24 1.68433 0.00003 0.00000 0.01009 0.01098 1.69531 A25 1.61906 0.00006 0.00000 0.03281 0.03175 1.65081 A26 1.75178 -0.00008 0.00000 -0.02317 -0.02291 1.72887 A27 2.12046 0.00000 0.00000 -0.01784 -0.01958 2.10088 A28 2.07535 0.00000 0.00000 0.00418 0.00419 2.07954 A29 2.02068 -0.00001 0.00000 0.00552 0.00708 2.02776 A30 1.70740 -0.00009 0.00000 -0.00134 -0.00048 1.70692 A31 1.66850 0.00004 0.00000 -0.02581 -0.02688 1.64162 A32 1.72420 0.00008 0.00000 0.01707 0.01726 1.74146 A33 2.08962 0.00000 0.00000 0.01900 0.01757 2.10719 A34 2.07808 0.00005 0.00000 -0.00245 -0.00246 2.07562 A35 2.02976 -0.00006 0.00000 -0.01211 -0.01067 2.01908 A36 2.06628 -0.00019 0.00000 0.00014 -0.00099 2.06530 A37 2.09033 0.00010 0.00000 0.00087 0.00140 2.09173 A38 2.10065 0.00007 0.00000 -0.00461 -0.00411 2.09653 A39 1.91725 0.00000 0.00000 0.00863 0.01033 1.92758 A40 1.89671 -0.00007 0.00000 -0.01780 -0.01619 1.88051 A41 1.96545 0.00011 0.00000 0.01009 0.00471 1.97016 A42 1.83501 0.00002 0.00000 0.00424 0.00346 1.83847 A43 1.93776 -0.00006 0.00000 -0.00196 -0.00053 1.93724 A44 1.90663 0.00000 0.00000 -0.00419 -0.00252 1.90411 A45 1.96860 -0.00011 0.00000 0.00320 -0.00192 1.96668 A46 1.93172 -0.00001 0.00000 -0.01611 -0.01444 1.91728 A47 1.87660 0.00005 0.00000 0.01375 0.01519 1.89179 A48 1.93595 0.00001 0.00000 -0.00099 0.00031 1.93626 A49 1.90264 0.00011 0.00000 0.00535 0.00691 1.90955 A50 1.84279 -0.00003 0.00000 -0.00483 -0.00553 1.83725 D1 2.38508 0.00016 0.00000 -0.00216 -0.00212 2.38297 D2 -1.77313 0.00018 0.00000 -0.01033 -0.01028 -1.78341 D3 0.31174 0.00002 0.00000 -0.01188 -0.01163 0.30011 D4 -2.37345 0.00020 0.00000 0.01779 0.01771 -2.35573 D5 1.78563 0.00020 0.00000 0.01398 0.01390 1.79953 D6 -0.29814 0.00012 0.00000 0.01192 0.01165 -0.28650 D7 0.01379 -0.00015 0.00000 -0.07160 -0.07151 -0.05772 D8 2.61394 -0.00004 0.00000 -0.04849 -0.04814 2.56579 D9 -1.73389 -0.00009 0.00000 -0.07886 -0.07819 -1.81208 D10 -2.57849 0.00009 0.00000 -0.01992 -0.02024 -2.59873 D11 0.02166 0.00020 0.00000 0.00319 0.00313 0.02479 D12 1.95702 0.00015 0.00000 -0.02718 -0.02692 1.93010 D13 1.81003 -0.00010 0.00000 -0.06668 -0.06739 1.74264 D14 -1.87301 0.00002 0.00000 -0.04357 -0.04402 -1.91703 D15 0.06235 -0.00003 0.00000 -0.07394 -0.07407 -0.01172 D16 0.17188 -0.00011 0.00000 -0.00816 -0.00796 0.16392 D17 -2.48668 0.00012 0.00000 0.03845 0.03854 -2.44815 D18 2.13991 0.00007 0.00000 0.01972 0.01872 2.15863 D19 0.94401 0.00000 0.00000 0.06094 0.06156 1.00558 D20 -1.16941 0.00001 0.00000 0.04734 0.04933 -1.12008 D21 3.05868 0.00004 0.00000 0.06237 0.06334 3.12202 D22 -3.08708 -0.00002 0.00000 0.05378 0.05347 -3.03361 D23 1.08267 -0.00002 0.00000 0.04018 0.04125 1.12392 D24 -0.97242 0.00002 0.00000 0.05521 0.05525 -0.91717 D25 -1.04842 0.00003 0.00000 0.05204 0.05186 -0.99656 D26 3.12134 0.00004 0.00000 0.03844 0.03964 -3.12221 D27 1.06625 0.00007 0.00000 0.05347 0.05364 1.11989 D28 -0.20663 -0.00010 0.00000 0.00609 0.00591 -0.20072 D29 2.46046 0.00000 0.00000 0.02435 0.02422 2.48469 D30 -2.18107 -0.00011 0.00000 0.02130 0.02238 -2.15869 D31 -1.05045 -0.00006 0.00000 0.06470 0.06397 -0.98648 D32 1.08119 -0.00004 0.00000 0.05331 0.05141 1.13260 D33 3.12036 -0.00005 0.00000 0.06311 0.06217 -3.10065 D34 2.98761 0.00002 0.00000 0.06532 0.06542 3.05303 D35 -1.16393 0.00004 0.00000 0.05393 0.05285 -1.11108 D36 0.87524 0.00003 0.00000 0.06373 0.06362 0.93886 D37 0.94961 0.00016 0.00000 0.06360 0.06358 1.01319 D38 3.08126 0.00018 0.00000 0.05221 0.05101 3.13227 D39 -1.16276 0.00017 0.00000 0.06202 0.06178 -1.10098 D40 1.13668 0.00002 0.00000 0.02050 0.01999 1.15667 D41 -0.56126 -0.00007 0.00000 -0.02142 -0.02037 -0.58163 D42 2.98078 -0.00005 0.00000 0.00054 0.00087 2.98165 D43 -1.75116 0.00003 0.00000 0.00962 0.00894 -1.74222 D44 2.83409 -0.00006 0.00000 -0.03231 -0.03142 2.80267 D45 0.09294 -0.00004 0.00000 -0.01034 -0.01018 0.08276 D46 0.02906 -0.00001 0.00000 -0.05072 -0.05062 -0.02156 D47 -2.87083 0.00005 0.00000 -0.03356 -0.03365 -2.90447 D48 2.91728 -0.00003 0.00000 -0.03901 -0.03880 2.87848 D49 0.01739 0.00003 0.00000 -0.02185 -0.02182 -0.00443 D50 0.87394 0.00006 0.00000 0.12747 0.12745 1.00139 D51 2.87277 0.00004 0.00000 0.12733 0.12807 3.00085 D52 -1.29557 0.00006 0.00000 0.11627 0.11681 -1.17876 D53 2.60806 0.00014 0.00000 0.15736 0.15672 2.76478 D54 -1.67629 0.00011 0.00000 0.15722 0.15734 -1.51895 D55 0.43855 0.00013 0.00000 0.14616 0.14607 0.58463 D56 -0.92220 0.00012 0.00000 0.13596 0.13569 -0.78651 D57 1.07663 0.00010 0.00000 0.13583 0.13631 1.21294 D58 -3.09171 0.00012 0.00000 0.12476 0.12504 -2.96667 D59 -1.17101 0.00009 0.00000 0.02683 0.02722 -1.14379 D60 1.72739 0.00004 0.00000 0.01035 0.01099 1.73838 D61 0.59286 0.00008 0.00000 0.00037 -0.00057 0.59229 D62 -2.79192 0.00002 0.00000 -0.01611 -0.01680 -2.80873 D63 -2.99744 0.00004 0.00000 0.00822 0.00786 -2.98958 D64 -0.09903 -0.00001 0.00000 -0.00826 -0.00837 -0.10740 D65 1.12984 -0.00009 0.00000 0.11545 0.11484 1.24468 D66 -1.05065 0.00000 0.00000 0.12685 0.12687 -0.92378 D67 -3.05521 0.00002 0.00000 0.13328 0.13262 -2.92260 D68 -0.65615 0.00000 0.00000 0.12839 0.12821 -0.52793 D69 -2.83664 0.00008 0.00000 0.13978 0.14025 -2.69639 D70 1.44198 0.00010 0.00000 0.14622 0.14600 1.58798 D71 2.92213 0.00001 0.00000 0.11862 0.11828 3.04041 D72 0.74164 0.00009 0.00000 0.13002 0.13032 0.87195 D73 -1.26292 0.00011 0.00000 0.13645 0.13607 -1.12686 D74 0.14349 -0.00006 0.00000 -0.18501 -0.18500 -0.04151 D75 2.32168 -0.00015 0.00000 -0.20466 -0.20522 2.11646 D76 -1.93962 -0.00013 0.00000 -0.20791 -0.20766 -2.14728 D77 -2.01468 -0.00009 0.00000 -0.20229 -0.20173 -2.21641 D78 0.16352 -0.00019 0.00000 -0.22195 -0.22195 -0.05843 D79 2.18540 -0.00016 0.00000 -0.22520 -0.22438 1.96101 D80 2.25266 -0.00008 0.00000 -0.20384 -0.20414 2.04852 D81 -1.85233 -0.00017 0.00000 -0.22350 -0.22435 -2.07669 D82 0.16955 -0.00015 0.00000 -0.22674 -0.22679 -0.05724 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.366686 0.001800 NO RMS Displacement 0.074467 0.001200 NO Predicted change in Energy=-8.099722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.580036 -0.003557 0.172476 2 6 0 -0.707610 -0.703971 -0.856631 3 6 0 -0.723002 0.677433 -0.881453 4 1 0 -2.876765 0.020813 1.224983 5 1 0 -0.396930 -1.360074 -1.658851 6 1 0 -0.384085 1.322737 -1.679751 7 1 0 -3.471079 -0.012168 -0.480316 8 8 0 -1.778362 1.142496 -0.110892 9 8 0 -1.787409 -1.145006 -0.085115 10 6 0 0.782661 0.710565 1.526853 11 6 0 1.107324 1.370408 0.358758 12 6 0 1.105352 -1.360894 0.355015 13 6 0 0.793608 -0.701085 1.532539 14 1 0 0.311371 1.248954 2.345620 15 1 0 0.335247 -1.242241 2.356089 16 6 0 2.127169 0.784246 -0.592883 17 1 0 1.992802 1.197527 -1.601092 18 1 0 3.121268 1.124028 -0.269496 19 6 0 2.104900 -0.773411 -0.620532 20 1 0 1.900048 -1.145213 -1.633787 21 1 0 3.102305 -1.157182 -0.367846 22 1 0 0.978157 -2.441466 0.307130 23 1 0 0.957397 2.446908 0.298654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248470 0.000000 3 C 2.241225 1.381713 0.000000 4 H 1.093807 3.092516 3.083329 0.000000 5 H 3.155923 1.081920 2.205018 4.046348 0.000000 6 H 3.164174 2.211275 1.081000 4.043010 2.682923 7 H 1.104612 2.873493 2.861536 1.806195 3.557554 8 O 1.427031 2.260990 1.387023 2.061364 3.250752 9 O 1.413336 1.398469 2.255749 2.064507 2.111003 10 C 3.694867 3.146874 2.840432 3.736078 3.978403 11 C 3.939429 3.012342 2.316987 4.294730 3.713362 12 C 3.931637 2.277381 3.004415 4.303860 2.512470 13 C 3.703754 2.821666 3.166667 3.753314 3.469383 14 H 3.827738 3.886728 3.436650 3.595604 4.831616 15 H 3.847256 3.420359 3.909823 3.632042 4.082856 16 C 4.833651 3.212526 2.866732 5.378366 3.479291 17 H 5.049653 3.385579 2.857266 5.751872 3.500783 18 H 5.828521 4.283295 3.918207 6.279088 4.525349 19 C 4.813539 2.823257 3.189053 5.371564 2.771540 20 H 4.963580 2.756547 3.281530 5.687717 2.307142 21 H 5.823384 3.867785 4.273473 6.298734 3.735305 22 H 4.315353 2.686083 3.746225 4.665372 2.631607 23 H 4.305128 3.746327 2.710615 4.630855 4.489893 6 7 8 9 10 6 H 0.000000 7 H 3.570734 0.000000 8 O 2.106612 2.082069 0.000000 9 O 3.256062 2.067426 2.287666 0.000000 10 C 3.466750 4.758715 3.070442 3.556241 0.000000 11 C 2.526280 4.855649 2.932524 3.860545 1.380305 12 C 3.682468 4.843610 3.847056 2.934005 2.401724 13 C 3.975125 4.765894 3.565767 3.078234 1.411704 14 H 4.085672 4.887051 3.226883 4.005546 1.087362 15 H 4.835758 4.903712 4.029927 3.236449 2.168240 16 C 2.788843 5.655733 3.951434 4.393605 2.511257 17 H 2.381482 5.707319 4.055293 4.698473 3.389043 18 H 3.783623 6.692863 4.902232 5.410880 2.977735 19 C 3.422108 5.629448 4.360064 3.946495 2.926049 20 H 3.363057 5.609215 4.591680 3.999466 3.831724 21 H 4.475042 6.673311 5.401431 4.897896 3.529747 22 H 4.469074 5.130035 4.540697 3.079452 3.385446 23 H 2.641480 5.124963 3.058365 4.536859 2.133985 11 12 13 14 15 11 C 0.000000 12 C 2.731306 0.000000 13 C 2.401513 1.385314 0.000000 14 H 2.143808 3.377014 2.167097 0.000000 15 H 3.378071 2.147426 1.086821 2.491332 0.000000 16 C 1.513041 2.558173 2.915821 3.485381 4.001759 17 H 2.157539 3.340575 3.855184 4.290267 4.935508 18 H 2.124001 3.260180 3.463578 3.840568 4.500538 19 C 2.559322 1.515231 2.521990 4.013074 3.494531 20 H 3.305601 2.152532 3.383353 4.908321 4.286855 21 H 3.301002 2.133506 3.024825 4.576211 3.883770 22 H 3.814411 1.089085 2.136495 4.268401 2.459615 23 H 1.088551 3.811093 3.385138 2.458153 4.269652 16 17 18 19 20 16 C 0.000000 17 H 1.097880 0.000000 18 H 1.099211 1.746993 0.000000 19 C 1.558062 2.204237 2.180941 0.000000 20 H 2.204059 2.344804 2.915840 1.098584 0.000000 21 H 2.184187 2.880373 2.283407 1.098156 1.745900 22 H 3.540546 4.232386 4.199782 2.216419 2.509445 23 H 2.219831 2.498410 2.599067 3.540074 4.186437 21 22 23 21 H 0.000000 22 H 2.572349 0.000000 23 H 4.246683 4.888425 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 2.588409 -0.009597 0.209990 2 6 0 0.750599 0.705352 -0.870251 3 6 0 0.760468 -0.675948 -0.902530 4 1 0 2.853598 -0.041253 1.270690 5 1 0 0.466881 1.367388 -1.677570 6 1 0 0.442519 -1.315173 -1.714232 7 1 0 3.498497 -0.001515 -0.415983 8 8 0 1.790335 -1.150269 -0.103638 9 8 0 1.808966 1.136986 -0.064482 10 6 0 -0.816269 -0.715496 1.459755 11 6 0 -1.109041 -1.367256 0.278766 12 6 0 -1.094595 1.363985 0.290751 13 6 0 -0.820991 0.696137 1.473212 14 1 0 -0.371974 -1.260668 2.289060 15 1 0 -0.384874 1.230514 2.313105 16 6 0 -2.097477 -0.770992 -0.699374 17 1 0 -1.935064 -1.179248 -1.705501 18 1 0 -3.102280 -1.107908 -0.407616 19 6 0 -2.067345 0.786673 -0.717413 20 1 0 -1.830776 1.163178 -1.721986 21 1 0 -3.070074 1.173702 -0.492271 22 1 0 -0.961143 2.444199 0.252865 23 1 0 -0.962268 -2.444095 0.216967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551398 0.9983393 0.9268717 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1897612981 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009840 0.000818 -0.001950 Ang= 1.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490411030 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 -0.000553419 0.003966431 0.000044770 2 6 -0.003350887 -0.002342810 -0.000182799 3 6 0.004009206 0.002413533 -0.000070160 4 1 0.000143956 -0.000769737 0.000001768 5 1 0.000343921 -0.000259915 0.000260020 6 1 -0.000032107 0.000127016 -0.000173908 7 1 0.000047476 0.000865442 -0.000019695 8 8 -0.003622396 -0.001803759 0.000371114 9 8 0.003902266 -0.002481339 0.000220321 10 6 -0.000696815 -0.001267874 0.002159915 11 6 -0.000374788 0.000686310 -0.001605286 12 6 -0.000156653 0.000207270 0.000601972 13 6 0.000009301 0.000454665 -0.001083725 14 1 -0.000012683 -0.000096499 -0.000060694 15 1 0.000000758 -0.000017337 0.000118646 16 6 0.001062634 -0.000283257 -0.000144419 17 1 -0.000275456 -0.000049381 -0.000106024 18 1 -0.000020084 -0.000088717 -0.000266437 19 6 -0.000865544 0.000288249 -0.000524490 20 1 0.000269880 0.000054309 -0.000110601 21 1 0.000139754 0.000169300 0.000383985 22 1 -0.000299702 0.000033167 0.000014657 23 1 0.000331381 0.000194935 0.000171071 ------------------------------------------------------------------- Cartesian Forces: Max 0.004009206 RMS 0.001257735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003065439 RMS 0.000491201 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03914 0.00009 0.00075 0.00306 0.00510 Eigenvalues --- 0.01345 0.01457 0.01499 0.01621 0.02275 Eigenvalues --- 0.02406 0.02529 0.02895 0.03181 0.03546 Eigenvalues --- 0.03643 0.04080 0.04362 0.04643 0.05170 Eigenvalues --- 0.05189 0.05486 0.06940 0.07200 0.07481 Eigenvalues --- 0.07505 0.07956 0.08525 0.09080 0.09564 Eigenvalues --- 0.09623 0.10315 0.10657 0.10987 0.11807 Eigenvalues --- 0.11866 0.12649 0.14568 0.18599 0.18978 Eigenvalues --- 0.23143 0.25503 0.25785 0.25889 0.28661 Eigenvalues --- 0.29262 0.29886 0.30416 0.31511 0.31908 Eigenvalues --- 0.32007 0.32778 0.34003 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38069 0.38793 0.39373 Eigenvalues --- 0.41530 0.41593 0.43842 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.57580 0.55711 0.17047 -0.16630 -0.15411 D29 R5 D61 D9 D41 1 0.14768 -0.12159 -0.11911 0.11659 0.11411 RFO step: Lambda0=1.722092378D-05 Lambda=-3.84764885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02132638 RMS(Int)= 0.00055709 Iteration 2 RMS(Cart)= 0.00066805 RMS(Int)= 0.00019964 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00019964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06699 -0.00006 0.00000 -0.00175 -0.00175 2.06524 R2 2.08741 -0.00003 0.00000 0.00108 0.00108 2.08850 R3 2.69670 -0.00197 0.00000 -0.01797 -0.01793 2.67876 R4 2.67082 0.00307 0.00000 0.01754 0.01734 2.68816 R5 2.61106 0.00199 0.00000 0.00411 0.00415 2.61521 R6 2.04453 0.00006 0.00000 -0.00024 -0.00024 2.04429 R7 2.64272 -0.00159 0.00000 -0.00969 -0.00976 2.63296 R8 4.30363 -0.00065 0.00000 0.02747 0.02741 4.33103 R9 2.04279 0.00019 0.00000 0.00063 0.00063 2.04343 R10 2.62109 0.00183 0.00000 0.01388 0.01402 2.63511 R11 4.37847 -0.00050 0.00000 -0.02053 -0.02050 4.35797 R12 2.60840 0.00191 0.00000 0.00416 0.00413 2.61253 R13 2.66773 -0.00057 0.00000 -0.00049 -0.00052 2.66721 R14 2.05482 -0.00009 0.00000 -0.00063 -0.00063 2.05419 R15 2.85923 0.00061 0.00000 0.00280 0.00285 2.86208 R16 2.05706 0.00014 0.00000 0.00055 0.00055 2.05761 R17 2.61786 -0.00047 0.00000 -0.00465 -0.00466 2.61321 R18 2.86337 0.00035 0.00000 -0.00119 -0.00116 2.86221 R19 2.05807 0.00000 0.00000 -0.00021 -0.00021 2.05787 R20 2.05379 0.00010 0.00000 0.00030 0.00030 2.05410 R21 2.07469 0.00011 0.00000 0.00059 0.00059 2.07528 R22 2.07721 -0.00012 0.00000 -0.00081 -0.00081 2.07640 R23 2.94431 -0.00012 0.00000 -0.00113 -0.00103 2.94328 R24 2.07602 0.00003 0.00000 -0.00028 -0.00028 2.07575 R25 2.07521 0.00016 0.00000 0.00100 0.00100 2.07621 A1 1.92837 0.00009 0.00000 0.00412 0.00409 1.93246 A2 1.90242 0.00038 0.00000 0.01263 0.01291 1.91533 A3 1.92358 -0.00073 0.00000 -0.01493 -0.01466 1.90892 A4 1.91992 -0.00067 0.00000 -0.00222 -0.00201 1.91791 A5 1.91600 0.00063 0.00000 0.00452 0.00478 1.92077 A6 1.87272 0.00029 0.00000 -0.00436 -0.00541 1.86732 A7 2.20952 0.00007 0.00000 0.00866 0.00832 2.21784 A8 1.89295 0.00049 0.00000 0.00730 0.00661 1.89956 A9 1.88264 -0.00038 0.00000 -0.01201 -0.01189 1.87076 A10 2.02588 -0.00014 0.00000 0.01109 0.01087 2.03675 A11 1.56176 0.00002 0.00000 -0.01402 -0.01392 1.54785 A12 1.80306 -0.00042 0.00000 -0.02070 -0.02061 1.78245 A13 2.22256 0.00022 0.00000 0.00294 0.00293 2.22549 A14 1.91104 -0.00078 0.00000 -0.01209 -0.01237 1.89867 A15 1.85522 0.00008 0.00000 0.01093 0.01084 1.86605 A16 2.03606 0.00034 0.00000 0.00066 0.00068 2.03674 A17 1.53987 0.00000 0.00000 0.00403 0.00398 1.54385 A18 1.77564 0.00048 0.00000 0.00245 0.00286 1.77850 A19 1.84262 0.00033 0.00000 -0.00233 -0.00335 1.83927 A20 1.85342 -0.00034 0.00000 -0.01577 -0.01714 1.83628 A21 2.07100 -0.00036 0.00000 -0.00234 -0.00234 2.06866 A22 2.09725 0.00024 0.00000 0.00038 0.00038 2.09763 A23 2.08914 0.00013 0.00000 0.00138 0.00138 2.09052 A24 1.69531 -0.00009 0.00000 0.00025 0.00031 1.69562 A25 1.65081 -0.00004 0.00000 -0.00358 -0.00363 1.64719 A26 1.72887 0.00015 0.00000 0.00392 0.00391 1.73278 A27 2.10088 -0.00007 0.00000 0.00292 0.00288 2.10376 A28 2.07954 0.00000 0.00000 -0.00091 -0.00093 2.07861 A29 2.02776 0.00006 0.00000 -0.00222 -0.00216 2.02560 A30 1.70692 0.00020 0.00000 -0.00830 -0.00828 1.69863 A31 1.64162 -0.00005 0.00000 0.00306 0.00299 1.64461 A32 1.74146 -0.00024 0.00000 -0.00419 -0.00416 1.73730 A33 2.10719 0.00000 0.00000 0.00079 0.00077 2.10796 A34 2.07562 -0.00011 0.00000 -0.00017 -0.00025 2.07537 A35 2.01908 0.00014 0.00000 0.00351 0.00356 2.02265 A36 2.06530 0.00050 0.00000 0.00365 0.00366 2.06896 A37 2.09173 -0.00025 0.00000 -0.00191 -0.00193 2.08980 A38 2.09653 -0.00021 0.00000 -0.00057 -0.00058 2.09596 A39 1.92758 0.00006 0.00000 -0.00348 -0.00348 1.92410 A40 1.88051 0.00020 0.00000 0.00360 0.00362 1.88413 A41 1.97016 -0.00030 0.00000 -0.00047 -0.00052 1.96964 A42 1.83847 -0.00002 0.00000 0.00038 0.00038 1.83885 A43 1.93724 0.00014 0.00000 -0.00028 -0.00027 1.93697 A44 1.90411 -0.00005 0.00000 0.00051 0.00052 1.90463 A45 1.96668 0.00037 0.00000 0.00180 0.00173 1.96841 A46 1.91728 0.00003 0.00000 0.00446 0.00448 1.92176 A47 1.89179 -0.00014 0.00000 -0.00413 -0.00412 1.88767 A48 1.93626 -0.00008 0.00000 0.00036 0.00035 1.93661 A49 1.90955 -0.00032 0.00000 -0.00363 -0.00361 1.90594 A50 1.83725 0.00011 0.00000 0.00089 0.00089 1.83814 D1 2.38297 -0.00058 0.00000 0.05675 0.05657 2.43954 D2 -1.78341 -0.00065 0.00000 0.06848 0.06866 -1.71474 D3 0.30011 -0.00009 0.00000 0.07009 0.07009 0.37020 D4 -2.35573 -0.00057 0.00000 -0.09226 -0.09209 -2.44782 D5 1.79953 -0.00062 0.00000 -0.09064 -0.09076 1.70878 D6 -0.28650 -0.00034 0.00000 -0.08794 -0.08782 -0.37432 D7 -0.05772 0.00040 0.00000 0.03746 0.03746 -0.02026 D8 2.56579 -0.00001 0.00000 0.01893 0.01875 2.58455 D9 -1.81208 0.00024 0.00000 0.02172 0.02173 -1.79035 D10 -2.59873 -0.00029 0.00000 -0.01334 -0.01348 -2.61220 D11 0.02479 -0.00070 0.00000 -0.03187 -0.03218 -0.00740 D12 1.93010 -0.00045 0.00000 -0.02908 -0.02920 1.90090 D13 1.74264 0.00015 0.00000 0.01293 0.01291 1.75555 D14 -1.91703 -0.00027 0.00000 -0.00559 -0.00580 -1.92283 D15 -0.01172 -0.00001 0.00000 -0.00280 -0.00282 -0.01454 D16 0.16392 0.00039 0.00000 0.07229 0.07203 0.23595 D17 -2.44815 -0.00027 0.00000 0.02830 0.02787 -2.42027 D18 2.15863 -0.00004 0.00000 0.05192 0.05161 2.21024 D19 1.00558 0.00015 0.00000 0.00439 0.00433 1.00991 D20 -1.12008 0.00012 0.00000 0.00434 0.00432 -1.11576 D21 3.12202 0.00002 0.00000 0.00073 0.00068 3.12270 D22 -3.03361 0.00013 0.00000 0.00511 0.00507 -3.02854 D23 1.12392 0.00011 0.00000 0.00506 0.00506 1.12898 D24 -0.91717 0.00001 0.00000 0.00145 0.00142 -0.91575 D25 -0.99656 -0.00005 0.00000 0.01066 0.01087 -0.98569 D26 -3.12221 -0.00008 0.00000 0.01062 0.01086 -3.11135 D27 1.11989 -0.00018 0.00000 0.00701 0.00722 1.12711 D28 -0.20072 0.00034 0.00000 -0.02446 -0.02458 -0.22530 D29 2.48469 -0.00001 0.00000 -0.03947 -0.03969 2.44500 D30 -2.15869 0.00031 0.00000 -0.03343 -0.03348 -2.19216 D31 -0.98648 0.00024 0.00000 0.00185 0.00192 -0.98456 D32 1.13260 0.00014 0.00000 0.00418 0.00421 1.13680 D33 -3.10065 0.00023 0.00000 0.00178 0.00185 -3.09880 D34 3.05303 0.00000 0.00000 -0.00478 -0.00482 3.04821 D35 -1.11108 -0.00010 0.00000 -0.00245 -0.00253 -1.11361 D36 0.93886 -0.00002 0.00000 -0.00485 -0.00489 0.93397 D37 1.01319 -0.00038 0.00000 -0.00650 -0.00660 1.00659 D38 3.13227 -0.00048 0.00000 -0.00417 -0.00431 3.12796 D39 -1.10098 -0.00040 0.00000 -0.00657 -0.00667 -1.10765 D40 1.15667 -0.00003 0.00000 -0.00095 -0.00096 1.15571 D41 -0.58163 0.00009 0.00000 0.00247 0.00249 -0.57914 D42 2.98165 0.00010 0.00000 0.00357 0.00358 2.98523 D43 -1.74222 -0.00006 0.00000 0.00155 0.00154 -1.74068 D44 2.80267 0.00006 0.00000 0.00496 0.00498 2.80765 D45 0.08276 0.00007 0.00000 0.00606 0.00607 0.08883 D46 -0.02156 0.00000 0.00000 0.00960 0.00961 -0.01196 D47 -2.90447 -0.00014 0.00000 0.00466 0.00468 -2.89980 D48 2.87848 0.00004 0.00000 0.00698 0.00698 2.88546 D49 -0.00443 -0.00010 0.00000 0.00204 0.00205 -0.00238 D50 1.00139 -0.00002 0.00000 -0.01812 -0.01813 0.98326 D51 3.00085 0.00009 0.00000 -0.01749 -0.01750 2.98335 D52 -1.17876 -0.00002 0.00000 -0.01470 -0.01472 -1.19348 D53 2.76478 -0.00017 0.00000 -0.01944 -0.01944 2.74534 D54 -1.51895 -0.00005 0.00000 -0.01881 -0.01880 -1.53775 D55 0.58463 -0.00016 0.00000 -0.01602 -0.01602 0.56861 D56 -0.78651 -0.00019 0.00000 -0.02025 -0.02025 -0.80676 D57 1.21294 -0.00007 0.00000 -0.01962 -0.01962 1.19332 D58 -2.96667 -0.00018 0.00000 -0.01684 -0.01684 -2.98350 D59 -1.14379 -0.00025 0.00000 -0.00689 -0.00683 -1.15062 D60 1.73838 -0.00012 0.00000 -0.00214 -0.00208 1.73630 D61 0.59229 -0.00018 0.00000 -0.00825 -0.00827 0.58401 D62 -2.80873 -0.00005 0.00000 -0.00351 -0.00353 -2.81225 D63 -2.98958 -0.00005 0.00000 0.00320 0.00321 -2.98637 D64 -0.10740 0.00008 0.00000 0.00795 0.00795 -0.09945 D65 1.24468 0.00035 0.00000 -0.01337 -0.01339 1.23129 D66 -0.92378 0.00016 0.00000 -0.01848 -0.01850 -0.94229 D67 -2.92260 0.00008 0.00000 -0.01964 -0.01966 -2.94226 D68 -0.52793 0.00014 0.00000 -0.00564 -0.00563 -0.53356 D69 -2.69639 -0.00005 0.00000 -0.01075 -0.01074 -2.70714 D70 1.58798 -0.00013 0.00000 -0.01191 -0.01190 1.57608 D71 3.04041 0.00008 0.00000 -0.01588 -0.01589 3.02453 D72 0.87195 -0.00011 0.00000 -0.02099 -0.02100 0.85095 D73 -1.12686 -0.00019 0.00000 -0.02215 -0.02216 -1.14902 D74 -0.04151 -0.00007 0.00000 0.01627 0.01626 -0.02525 D75 2.11646 0.00018 0.00000 0.02372 0.02371 2.14017 D76 -2.14728 0.00008 0.00000 0.02285 0.02285 -2.12443 D77 -2.21641 -0.00002 0.00000 0.02145 0.02145 -2.19495 D78 -0.05843 0.00023 0.00000 0.02890 0.02890 -0.02953 D79 1.96101 0.00013 0.00000 0.02803 0.02804 1.98905 D80 2.04852 -0.00004 0.00000 0.02085 0.02085 2.06937 D81 -2.07669 0.00021 0.00000 0.02830 0.02829 -2.04840 D82 -0.05724 0.00011 0.00000 0.02743 0.02743 -0.02982 Item Value Threshold Converged? Maximum Force 0.003065 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.130389 0.001800 NO RMS Displacement 0.021469 0.001200 NO Predicted change in Energy=-1.975958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589402 0.004979 0.160745 2 6 0 -0.720261 -0.700351 -0.846082 3 6 0 -0.719767 0.683462 -0.862330 4 1 0 -2.945763 0.015953 1.193834 5 1 0 -0.406537 -1.361993 -1.642374 6 1 0 -0.391411 1.332440 -1.662514 7 1 0 -3.439082 -0.005106 -0.545922 8 8 0 -1.777341 1.142132 -0.077712 9 8 0 -1.771105 -1.140452 -0.044003 10 6 0 0.793765 0.706134 1.531858 11 6 0 1.111562 1.368270 0.360593 12 6 0 1.114210 -1.364142 0.356760 13 6 0 0.802363 -0.705267 1.531881 14 1 0 0.327980 1.243181 2.354205 15 1 0 0.344937 -1.247211 2.355645 16 6 0 2.120854 0.782642 -0.604924 17 1 0 1.961864 1.188071 -1.613080 18 1 0 3.118600 1.131664 -0.304905 19 6 0 2.108696 -0.774733 -0.621842 20 1 0 1.913677 -1.155178 -1.633669 21 1 0 3.108652 -1.146783 -0.359596 22 1 0 0.981379 -2.443857 0.307381 23 1 0 0.966462 2.445995 0.305524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.237159 0.000000 3 C 2.236640 1.383909 0.000000 4 H 1.092880 3.102775 3.102972 0.000000 5 H 3.144003 1.081792 2.211440 4.048516 0.000000 6 H 3.149221 2.215162 1.081335 4.051738 2.694551 7 H 1.105186 2.822313 2.822926 1.808469 3.498525 8 O 1.417541 2.258884 1.394441 2.061630 3.255443 9 O 1.422513 1.393303 2.258679 2.061391 2.113272 10 C 3.717175 3.150408 2.832566 3.817680 3.974119 11 C 3.949131 3.015101 2.306137 4.357171 3.710908 12 C 3.953436 2.291884 3.007048 4.369066 2.511815 13 C 3.726733 2.823671 3.158750 3.831826 3.459570 14 H 3.854287 3.888183 3.428871 3.683740 4.826913 15 H 3.872456 3.418298 3.900828 3.711347 4.069649 16 C 4.835031 3.213932 2.853984 5.430834 3.473250 17 H 5.025952 3.368712 2.830089 5.773858 3.480375 18 H 5.836740 4.287890 3.904442 6.345670 4.520369 19 C 4.826233 2.838805 3.191296 5.428575 2.777185 20 H 4.984337 2.786537 3.303118 5.742864 2.329429 21 H 5.836534 3.885427 4.273094 6.357755 3.748118 22 H 4.332294 2.695527 3.747298 4.717934 2.626459 23 H 4.315517 3.751096 2.704399 4.690384 4.492238 6 7 8 9 10 6 H 0.000000 7 H 3.510570 0.000000 8 O 2.113910 2.072861 0.000000 9 O 3.261645 2.079202 2.282841 0.000000 10 C 3.464234 4.768650 3.064539 3.531540 0.000000 11 C 2.520550 4.839038 2.930702 3.842805 1.382491 12 C 3.689975 4.836763 3.851135 2.921591 2.401995 13 C 3.972595 4.774657 3.557886 3.048858 1.411427 14 H 4.081608 4.915253 3.218200 3.979857 1.087028 15 H 4.831399 4.927547 4.016747 3.201147 2.166940 16 C 2.780692 5.615773 3.950077 4.377244 2.516517 17 H 2.358218 5.633179 4.042415 4.671090 3.389300 18 H 3.768765 6.659844 4.901220 5.398129 2.993265 19 C 3.431284 5.601422 4.367120 3.939607 2.925822 20 H 3.391535 5.581925 4.617602 4.013088 3.839173 21 H 4.482699 6.649132 5.402918 4.889956 3.517044 22 H 4.474981 5.120166 4.540721 3.065698 3.384816 23 H 2.637613 5.112892 3.061925 4.525377 2.135611 11 12 13 14 15 11 C 0.000000 12 C 2.732415 0.000000 13 C 2.401474 1.382849 0.000000 14 H 2.145726 3.377288 2.167420 0.000000 15 H 3.377675 2.144993 1.086982 2.490451 0.000000 16 C 1.514547 2.558681 2.918600 3.490407 4.004892 17 H 2.156587 3.333554 3.849669 4.290917 4.929081 18 H 2.127691 3.268704 3.480381 3.856276 4.520042 19 C 2.559671 1.514618 2.519892 4.012454 3.492780 20 H 3.314854 2.155139 3.384988 4.916270 4.287662 21 H 3.291281 2.130308 3.015226 4.561665 3.875660 22 H 3.814720 1.088975 2.134043 4.267396 2.456095 23 H 1.088842 3.813344 3.385459 2.459982 4.269550 16 17 18 19 20 16 C 0.000000 17 H 1.098193 0.000000 18 H 1.098783 1.747152 0.000000 19 C 1.557514 2.203795 2.180528 0.000000 20 H 2.203721 2.343835 2.906389 1.098437 0.000000 21 H 2.181424 2.887540 2.279125 1.098684 1.746797 22 H 3.541328 4.223793 4.210339 2.218169 2.509492 23 H 2.219973 2.500848 2.594569 3.540875 4.198349 21 22 23 21 H 0.000000 22 H 2.579254 0.000000 23 H 4.235495 4.889875 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 2.601351 -0.005056 0.180073 2 6 0 0.758672 0.694590 -0.878186 3 6 0 0.757834 -0.689299 -0.885674 4 1 0 2.931449 -0.009610 1.221899 5 1 0 0.465560 1.351284 -1.686338 6 1 0 0.449478 -1.343216 -1.689784 7 1 0 3.468646 0.000215 -0.504914 8 8 0 1.794963 -1.143387 -0.071651 9 8 0 1.789123 1.139367 -0.052572 10 6 0 -0.815812 -0.696190 1.469538 11 6 0 -1.104230 -1.365624 0.294823 12 6 0 -1.105288 1.366708 0.273614 13 6 0 -0.823638 0.715186 1.460401 14 1 0 -0.371279 -1.228187 2.306796 15 1 0 -0.386908 1.262171 2.292028 16 6 0 -2.088445 -0.785748 -0.699619 17 1 0 -1.904216 -1.197629 -1.700839 18 1 0 -3.093654 -1.132474 -0.422743 19 6 0 -2.075013 0.771484 -0.726090 20 1 0 -1.854243 1.145424 -1.735048 21 1 0 -3.081082 1.145576 -0.491598 22 1 0 -0.970660 2.446037 0.220773 23 1 0 -0.958370 -2.443733 0.250274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9592311 0.9984901 0.9263535 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2956340634 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006181 -0.000158 -0.001723 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490509843 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.000474941 -0.001722092 0.000691977 2 6 0.000933962 -0.000188877 -0.000392537 3 6 0.000065006 0.000036989 0.000616240 4 1 0.000094167 0.000223135 0.000107252 5 1 0.000191265 -0.000092226 0.000135115 6 1 -0.000275017 -0.000093520 -0.000166344 7 1 0.000243815 -0.000346832 0.000041583 8 8 0.000405860 0.001214597 -0.000445472 9 8 -0.001941004 0.001033861 -0.000605544 10 6 0.000198588 -0.000070461 0.000003658 11 6 -0.000376588 -0.000105273 -0.000168124 12 6 0.000184844 -0.000225489 -0.000027612 13 6 -0.000176696 0.000219043 0.000253238 14 1 -0.000058675 -0.000028677 -0.000027774 15 1 -0.000006416 0.000008152 -0.000004805 16 6 0.000029830 0.000095099 0.000044040 17 1 -0.000082171 -0.000052199 0.000012692 18 1 -0.000013096 0.000093702 -0.000058260 19 6 -0.000041766 0.000015356 -0.000096641 20 1 0.000034635 -0.000045788 0.000005110 21 1 -0.000048130 0.000016846 0.000020011 22 1 -0.000015884 -0.000012155 -0.000067064 23 1 0.000178527 0.000026808 0.000129261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941004 RMS 0.000436578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298037 RMS 0.000175549 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03905 0.00082 0.00133 0.00347 0.00501 Eigenvalues --- 0.01345 0.01459 0.01498 0.01621 0.02276 Eigenvalues --- 0.02424 0.02533 0.02895 0.03180 0.03551 Eigenvalues --- 0.03645 0.04080 0.04362 0.04647 0.05171 Eigenvalues --- 0.05191 0.05485 0.06946 0.07202 0.07483 Eigenvalues --- 0.07505 0.07957 0.08525 0.09088 0.09580 Eigenvalues --- 0.09630 0.10353 0.10659 0.10995 0.11809 Eigenvalues --- 0.11868 0.12629 0.14568 0.18585 0.18974 Eigenvalues --- 0.22978 0.25485 0.25650 0.25891 0.28664 Eigenvalues --- 0.29000 0.29882 0.30416 0.31510 0.31907 Eigenvalues --- 0.31961 0.32789 0.34013 0.35270 0.35273 Eigenvalues --- 0.35973 0.36066 0.38031 0.38792 0.39353 Eigenvalues --- 0.41522 0.41564 0.43842 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.57373 -0.55905 -0.16976 0.16765 0.15477 D29 R5 D61 D9 D68 1 -0.15089 0.12119 0.11881 -0.11569 -0.11448 RFO step: Lambda0=7.617191193D-07 Lambda=-1.68298194D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02467971 RMS(Int)= 0.00072290 Iteration 2 RMS(Cart)= 0.00087932 RMS(Int)= 0.00022176 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00022176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06524 0.00007 0.00000 0.00164 0.00164 2.06688 R2 2.08850 -0.00021 0.00000 -0.00149 -0.00149 2.08700 R3 2.67876 0.00094 0.00000 0.00357 0.00357 2.68233 R4 2.68816 -0.00130 0.00000 -0.00009 -0.00014 2.68802 R5 2.61521 0.00014 0.00000 -0.00123 -0.00127 2.61394 R6 2.04429 0.00001 0.00000 -0.00049 -0.00049 2.04380 R7 2.63296 0.00055 0.00000 -0.00116 -0.00117 2.63179 R8 4.33103 -0.00003 0.00000 0.00886 0.00883 4.33987 R9 2.04343 -0.00002 0.00000 -0.00023 -0.00023 2.04320 R10 2.63511 -0.00006 0.00000 -0.00348 -0.00344 2.63167 R11 4.35797 -0.00015 0.00000 -0.00023 -0.00025 4.35772 R12 2.61253 0.00001 0.00000 0.00010 0.00007 2.61260 R13 2.66721 -0.00004 0.00000 0.00025 0.00019 2.66740 R14 2.05419 -0.00001 0.00000 0.00022 0.00022 2.05441 R15 2.86208 -0.00003 0.00000 -0.00012 -0.00007 2.86201 R16 2.05761 0.00000 0.00000 0.00006 0.00006 2.05767 R17 2.61321 0.00030 0.00000 0.00044 0.00041 2.61361 R18 2.86221 0.00002 0.00000 -0.00001 0.00004 2.86226 R19 2.05787 0.00002 0.00000 -0.00005 -0.00005 2.05781 R20 2.05410 0.00000 0.00000 0.00016 0.00016 2.05425 R21 2.07528 -0.00002 0.00000 0.00016 0.00016 2.07544 R22 2.07640 0.00000 0.00000 -0.00002 -0.00002 2.07638 R23 2.94328 0.00011 0.00000 0.00017 0.00030 2.94358 R24 2.07575 0.00000 0.00000 -0.00014 -0.00014 2.07561 R25 2.07621 -0.00004 0.00000 -0.00001 -0.00001 2.07621 A1 1.93246 0.00013 0.00000 -0.00317 -0.00319 1.92927 A2 1.91533 -0.00013 0.00000 -0.00166 -0.00139 1.91394 A3 1.90892 0.00023 0.00000 0.00141 0.00170 1.91063 A4 1.91791 0.00006 0.00000 -0.00103 -0.00072 1.91719 A5 1.92077 -0.00052 0.00000 -0.00240 -0.00210 1.91867 A6 1.86732 0.00024 0.00000 0.00720 0.00598 1.87330 A7 2.21784 0.00011 0.00000 -0.00022 -0.00015 2.21769 A8 1.89956 -0.00026 0.00000 0.00302 0.00262 1.90218 A9 1.87076 0.00003 0.00000 -0.00031 -0.00030 1.87046 A10 2.03675 0.00008 0.00000 -0.00570 -0.00548 2.03127 A11 1.54785 -0.00004 0.00000 0.00044 0.00041 1.54826 A12 1.78245 0.00018 0.00000 0.00510 0.00534 1.78779 A13 2.22549 -0.00014 0.00000 -0.00213 -0.00206 2.22344 A14 1.89867 0.00018 0.00000 0.00383 0.00344 1.90211 A15 1.86605 -0.00001 0.00000 0.00013 0.00011 1.86616 A16 2.03674 -0.00007 0.00000 -0.00511 -0.00491 2.03184 A17 1.54385 0.00013 0.00000 -0.00125 -0.00127 1.54258 A18 1.77850 -0.00009 0.00000 0.00779 0.00806 1.78656 A19 1.83927 -0.00030 0.00000 0.01251 0.01106 1.85034 A20 1.83628 0.00029 0.00000 0.01376 0.01222 1.84850 A21 2.06866 0.00004 0.00000 0.00035 0.00038 2.06904 A22 2.09763 -0.00002 0.00000 -0.00064 -0.00065 2.09698 A23 2.09052 -0.00003 0.00000 0.00006 0.00004 2.09056 A24 1.69562 0.00006 0.00000 0.00279 0.00285 1.69847 A25 1.64719 -0.00006 0.00000 -0.00369 -0.00378 1.64341 A26 1.73278 0.00004 0.00000 0.00121 0.00122 1.73400 A27 2.10376 0.00001 0.00000 0.00157 0.00153 2.10530 A28 2.07861 0.00000 0.00000 -0.00058 -0.00062 2.07799 A29 2.02560 -0.00003 0.00000 -0.00114 -0.00106 2.02454 A30 1.69863 0.00000 0.00000 0.00214 0.00219 1.70083 A31 1.64461 -0.00009 0.00000 0.00018 0.00009 1.64471 A32 1.73730 0.00003 0.00000 -0.00054 -0.00052 1.73678 A33 2.10796 -0.00001 0.00000 -0.00199 -0.00202 2.10594 A34 2.07537 0.00002 0.00000 0.00087 0.00083 2.07620 A35 2.02265 0.00002 0.00000 0.00032 0.00039 2.02304 A36 2.06896 -0.00002 0.00000 -0.00050 -0.00048 2.06848 A37 2.08980 0.00000 0.00000 0.00050 0.00049 2.09029 A38 2.09596 0.00002 0.00000 0.00064 0.00063 2.09659 A39 1.92410 -0.00003 0.00000 -0.00074 -0.00072 1.92339 A40 1.88413 -0.00003 0.00000 0.00114 0.00116 1.88529 A41 1.96964 0.00004 0.00000 -0.00014 -0.00021 1.96943 A42 1.83885 0.00001 0.00000 -0.00060 -0.00062 1.83823 A43 1.93697 -0.00001 0.00000 -0.00009 -0.00006 1.93691 A44 1.90463 0.00001 0.00000 0.00046 0.00047 1.90510 A45 1.96841 -0.00003 0.00000 0.00037 0.00030 1.96871 A46 1.92176 -0.00001 0.00000 0.00073 0.00076 1.92252 A47 1.88767 0.00000 0.00000 -0.00122 -0.00120 1.88647 A48 1.93661 0.00004 0.00000 0.00005 0.00008 1.93669 A49 1.90594 0.00000 0.00000 -0.00016 -0.00015 1.90579 A50 1.83814 -0.00001 0.00000 0.00015 0.00014 1.83829 D1 2.43954 0.00004 0.00000 -0.08225 -0.08244 2.35710 D2 -1.71474 0.00015 0.00000 -0.08795 -0.08777 -1.80251 D3 0.37020 -0.00030 0.00000 -0.08717 -0.08717 0.28303 D4 -2.44782 0.00024 0.00000 0.08713 0.08730 -2.36052 D5 1.70878 0.00026 0.00000 0.09170 0.09151 1.80028 D6 -0.37432 0.00034 0.00000 0.09002 0.09001 -0.28431 D7 -0.02026 0.00012 0.00000 0.00581 0.00580 -0.01446 D8 2.58455 0.00005 0.00000 -0.00230 -0.00246 2.58209 D9 -1.79035 0.00002 0.00000 0.00838 0.00837 -1.78198 D10 -2.61220 0.00025 0.00000 0.01311 0.01322 -2.59898 D11 -0.00740 0.00018 0.00000 0.00500 0.00496 -0.00243 D12 1.90090 0.00015 0.00000 0.01567 0.01579 1.91669 D13 1.75555 0.00014 0.00000 0.00604 0.00603 1.76159 D14 -1.92283 0.00007 0.00000 -0.00207 -0.00223 -1.92505 D15 -0.01454 0.00005 0.00000 0.00861 0.00860 -0.00593 D16 0.23595 -0.00026 0.00000 -0.05776 -0.05799 0.17796 D17 -2.42027 -0.00017 0.00000 -0.05291 -0.05301 -2.47328 D18 2.21024 -0.00024 0.00000 -0.05461 -0.05483 2.15541 D19 1.00991 -0.00010 0.00000 -0.00841 -0.00848 1.00143 D20 -1.11576 -0.00007 0.00000 -0.00677 -0.00680 -1.12255 D21 3.12270 -0.00007 0.00000 -0.00705 -0.00713 3.11557 D22 -3.02854 0.00000 0.00000 -0.00855 -0.00854 -3.03708 D23 1.12898 0.00004 0.00000 -0.00691 -0.00686 1.12212 D24 -0.91575 0.00003 0.00000 -0.00718 -0.00720 -0.92295 D25 -0.98569 0.00010 0.00000 -0.01387 -0.01362 -0.99931 D26 -3.11135 0.00013 0.00000 -0.01224 -0.01194 -3.12329 D27 1.12711 0.00012 0.00000 -0.01251 -0.01228 1.11482 D28 -0.22530 0.00021 0.00000 0.05053 0.05070 -0.17459 D29 2.44500 0.00011 0.00000 0.04406 0.04409 2.48909 D30 -2.19216 0.00020 0.00000 0.04541 0.04556 -2.14660 D31 -0.98456 -0.00004 0.00000 -0.00648 -0.00642 -0.99099 D32 1.13680 -0.00004 0.00000 -0.00513 -0.00512 1.13168 D33 -3.09880 -0.00007 0.00000 -0.00692 -0.00684 -3.10565 D34 3.04821 0.00006 0.00000 -0.00377 -0.00379 3.04442 D35 -1.11361 0.00007 0.00000 -0.00242 -0.00248 -1.11609 D36 0.93397 0.00003 0.00000 -0.00421 -0.00421 0.92976 D37 1.00659 0.00011 0.00000 0.00114 0.00091 1.00749 D38 3.12796 0.00012 0.00000 0.00249 0.00221 3.13017 D39 -1.10765 0.00008 0.00000 0.00070 0.00049 -1.10716 D40 1.15571 -0.00003 0.00000 -0.00290 -0.00297 1.15274 D41 -0.57914 0.00000 0.00000 -0.00061 -0.00061 -0.57975 D42 2.98523 0.00006 0.00000 0.00006 0.00003 2.98526 D43 -1.74068 0.00001 0.00000 -0.00188 -0.00192 -1.74260 D44 2.80765 0.00003 0.00000 0.00041 0.00044 2.80809 D45 0.08883 0.00009 0.00000 0.00108 0.00108 0.08991 D46 -0.01196 0.00005 0.00000 0.00622 0.00622 -0.00574 D47 -2.89980 0.00003 0.00000 0.00328 0.00330 -2.89649 D48 2.88546 0.00001 0.00000 0.00510 0.00508 2.89054 D49 -0.00238 0.00000 0.00000 0.00216 0.00216 -0.00021 D50 0.98326 -0.00005 0.00000 -0.01482 -0.01483 0.96843 D51 2.98335 -0.00007 0.00000 -0.01530 -0.01530 2.96805 D52 -1.19348 -0.00005 0.00000 -0.01404 -0.01405 -1.20753 D53 2.74534 -0.00001 0.00000 -0.01351 -0.01352 2.73183 D54 -1.53775 -0.00003 0.00000 -0.01399 -0.01398 -1.55174 D55 0.56861 -0.00001 0.00000 -0.01273 -0.01274 0.55587 D56 -0.80676 -0.00006 0.00000 -0.01406 -0.01406 -0.82083 D57 1.19332 -0.00009 0.00000 -0.01453 -0.01453 1.17879 D58 -2.98350 -0.00006 0.00000 -0.01327 -0.01328 -2.99679 D59 -1.15062 0.00004 0.00000 -0.00017 -0.00009 -1.15071 D60 1.73630 0.00005 0.00000 0.00276 0.00281 1.73911 D61 0.58401 -0.00007 0.00000 0.00093 0.00092 0.58493 D62 -2.81225 -0.00006 0.00000 0.00386 0.00383 -2.80843 D63 -2.98637 0.00000 0.00000 -0.00108 -0.00105 -2.98742 D64 -0.09945 0.00001 0.00000 0.00185 0.00185 -0.09760 D65 1.23129 0.00000 0.00000 -0.01192 -0.01191 1.21937 D66 -0.94229 -0.00003 0.00000 -0.01283 -0.01282 -0.95510 D67 -2.94226 -0.00002 0.00000 -0.01272 -0.01273 -2.95498 D68 -0.53356 0.00005 0.00000 -0.01418 -0.01417 -0.54773 D69 -2.70714 0.00002 0.00000 -0.01508 -0.01507 -2.72221 D70 1.57608 0.00004 0.00000 -0.01498 -0.01498 1.56110 D71 3.02453 -0.00002 0.00000 -0.01239 -0.01238 3.01215 D72 0.85095 -0.00005 0.00000 -0.01329 -0.01328 0.83767 D73 -1.14902 -0.00003 0.00000 -0.01318 -0.01319 -1.16221 D74 -0.02525 0.00000 0.00000 0.01852 0.01852 -0.00673 D75 2.14017 0.00001 0.00000 0.01981 0.01981 2.15998 D76 -2.12443 0.00002 0.00000 0.01993 0.01994 -2.10449 D77 -2.19495 0.00001 0.00000 0.01967 0.01967 -2.17528 D78 -0.02953 0.00002 0.00000 0.02095 0.02095 -0.00858 D79 1.98905 0.00003 0.00000 0.02108 0.02109 2.01014 D80 2.06937 0.00000 0.00000 0.02018 0.02017 2.08954 D81 -2.04840 0.00001 0.00000 0.02147 0.02145 -2.02694 D82 -0.02982 0.00002 0.00000 0.02159 0.02159 -0.00823 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.158107 0.001800 NO RMS Displacement 0.024642 0.001200 NO Predicted change in Energy=-8.979782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577608 0.002242 0.175733 2 6 0 -0.715667 -0.695223 -0.871072 3 6 0 -0.716627 0.687992 -0.878527 4 1 0 -2.862096 0.007070 1.231822 5 1 0 -0.389996 -1.351147 -1.666943 6 1 0 -0.381906 1.340559 -1.672972 7 1 0 -3.475422 -0.001856 -0.467387 8 8 0 -1.784952 1.144392 -0.110565 9 8 0 -1.781511 -1.144902 -0.095614 10 6 0 0.781804 0.705770 1.528820 11 6 0 1.106749 1.367197 0.359072 12 6 0 1.106078 -1.365288 0.356299 13 6 0 0.784813 -0.705754 1.528763 14 1 0 0.313954 1.244695 2.348917 15 1 0 0.319402 -1.246441 2.348982 16 6 0 2.117825 0.780315 -0.603758 17 1 0 1.954033 1.177575 -1.614485 18 1 0 3.114439 1.137302 -0.309437 19 6 0 2.113968 -0.777346 -0.609423 20 1 0 1.939526 -1.166217 -1.621723 21 1 0 3.110848 -1.142057 -0.326022 22 1 0 0.970860 -2.444562 0.304430 23 1 0 0.965819 2.445534 0.304562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247017 0.000000 3 C 2.246101 1.383236 0.000000 4 H 1.093747 3.085862 3.085493 0.000000 5 H 3.164295 1.081530 2.210515 4.044610 0.000000 6 H 3.167003 2.213334 1.081214 4.045660 2.691725 7 H 1.104395 2.874016 2.873304 1.806532 3.574825 8 O 1.419428 2.259630 1.392619 2.062945 3.255139 9 O 1.422441 1.392685 2.259742 2.063199 2.109011 10 C 3.689370 3.156689 2.835654 3.722150 3.977050 11 C 3.933345 3.014635 2.306007 4.285250 3.705992 12 C 3.933483 2.296559 3.010483 4.289093 2.516336 13 C 3.692942 2.830328 3.160996 3.727766 3.465436 14 H 3.824598 3.897657 3.433426 3.587048 4.833330 15 H 3.830781 3.426946 3.902845 3.597397 4.079444 16 C 4.822872 3.205830 2.849235 5.363477 3.458708 17 H 5.012191 3.344746 2.813138 5.715474 3.448428 18 H 5.824359 4.282907 3.899078 6.274702 4.507358 19 C 4.820281 2.842892 3.198734 5.363460 2.778027 20 H 5.000064 2.799171 3.323488 5.707442 2.337288 21 H 5.824062 3.890880 4.278306 6.278808 3.754690 22 H 4.312196 2.699326 3.749652 4.643502 2.633210 23 H 4.306060 3.751515 2.705417 4.632370 4.487745 6 7 8 9 10 6 H 0.000000 7 H 3.581250 0.000000 8 O 2.109060 2.073377 0.000000 9 O 3.259520 2.077042 2.289346 0.000000 10 C 3.465350 4.754950 3.077046 3.554484 0.000000 11 C 2.519128 4.853208 2.938050 3.854793 1.382529 12 C 3.695084 4.850520 3.856749 2.931035 2.401924 13 C 3.974888 4.757067 3.565688 3.068790 1.411526 14 H 4.082769 4.883116 3.234891 4.009599 1.087145 15 H 4.833272 4.886881 4.024147 3.224933 2.167397 16 C 2.775924 5.649319 3.950629 4.378299 2.517617 17 H 2.342348 5.673259 4.030247 4.653510 3.387785 18 H 3.758321 6.689462 4.903431 5.405970 3.001099 19 C 3.441809 5.644718 4.375330 3.946373 2.923418 20 H 3.416957 5.657728 4.636189 4.021888 3.843250 21 H 4.491880 6.685730 5.407692 4.897782 3.504190 22 H 4.479646 5.131465 4.543931 3.069967 3.385183 23 H 2.635902 5.129351 3.071163 4.538634 2.135287 11 12 13 14 15 11 C 0.000000 12 C 2.732486 0.000000 13 C 2.401862 1.383065 0.000000 14 H 2.145464 3.377869 2.167628 0.000000 15 H 3.377982 2.145639 1.087065 2.491142 0.000000 16 C 1.514512 2.559092 2.921124 3.491116 4.007585 17 H 2.156101 3.327036 3.846298 4.289863 4.925134 18 H 2.128515 3.277145 3.493278 3.862784 4.534496 19 C 2.559596 1.514641 2.518654 4.010047 3.491801 20 H 3.321934 2.155652 3.386879 4.921480 4.289258 21 H 3.283614 2.129435 3.006830 4.546922 3.867649 22 H 3.814572 1.088947 2.134727 4.268732 2.457659 23 H 1.088873 3.813754 3.385564 2.458929 4.269448 16 17 18 19 20 16 C 0.000000 17 H 1.098277 0.000000 18 H 1.098774 1.746802 0.000000 19 C 1.557676 2.203961 2.181012 0.000000 20 H 2.203867 2.343847 2.899779 1.098364 0.000000 21 H 2.181454 2.894659 2.279423 1.098680 1.746831 22 H 3.541210 4.215298 4.219185 2.218430 2.506500 23 H 2.219261 2.503404 2.589408 3.541267 4.207544 21 22 23 21 H 0.000000 22 H 2.583319 0.000000 23 H 4.227245 4.890099 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 2.585252 -0.002363 0.214500 2 6 0 0.755421 0.692212 -0.889296 3 6 0 0.756210 -0.691020 -0.892444 4 1 0 2.838247 -0.003975 1.278584 5 1 0 0.453719 1.345730 -1.696512 6 1 0 0.445048 -1.345980 -1.694459 7 1 0 3.501772 -0.000431 -0.401678 8 8 0 1.801126 -1.145243 -0.091682 9 8 0 1.797892 1.144087 -0.083916 10 6 0 -0.813065 -0.701052 1.469380 11 6 0 -1.103311 -1.366037 0.292546 12 6 0 -1.101783 1.366426 0.281348 13 6 0 -0.815670 0.710465 1.464870 14 1 0 -0.369931 -1.237524 2.304673 15 1 0 -0.374672 1.253602 2.296875 16 6 0 -2.085179 -0.781947 -0.701698 17 1 0 -1.891552 -1.182368 -1.705882 18 1 0 -3.090196 -1.137830 -0.436006 19 6 0 -2.080713 0.775688 -0.712061 20 1 0 -1.876171 1.161387 -1.719931 21 1 0 -3.085466 1.141467 -0.459523 22 1 0 -0.964778 2.445508 0.230182 23 1 0 -0.961131 -2.444566 0.245580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522263 0.9985667 0.9271796 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0390904753 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001079 -0.000191 -0.000015 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576864 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.000152598 -0.001086424 -0.000136637 2 6 0.000040129 -0.000165546 -0.000315047 3 6 -0.000164797 0.000003829 0.000311145 4 1 0.000002889 0.000102211 -0.000016747 5 1 0.000146924 -0.000071397 0.000104405 6 1 -0.000172943 -0.000075814 -0.000121259 7 1 0.000021410 -0.000179196 -0.000015249 8 8 0.000627790 0.000642380 0.000141048 9 8 -0.000500843 0.000823581 0.000067836 10 6 0.000067074 -0.000097919 0.000122047 11 6 -0.000192893 0.000007691 -0.000173218 12 6 0.000105626 -0.000092446 0.000135125 13 6 -0.000110177 0.000110630 -0.000022418 14 1 -0.000042051 -0.000028625 -0.000025843 15 1 -0.000015416 0.000000775 0.000002332 16 6 0.000085754 0.000032886 0.000004208 17 1 -0.000034923 -0.000020817 -0.000009361 18 1 -0.000007299 0.000027171 -0.000028265 19 6 -0.000077308 0.000042916 -0.000074983 20 1 0.000010323 -0.000009256 -0.000006953 21 1 -0.000006253 0.000012734 0.000009786 22 1 -0.000040862 -0.000003537 -0.000037785 23 1 0.000105249 0.000024173 0.000085830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086424 RMS 0.000227682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796273 RMS 0.000094696 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03903 0.00056 0.00257 0.00357 0.00446 Eigenvalues --- 0.01343 0.01458 0.01498 0.01620 0.02276 Eigenvalues --- 0.02443 0.02543 0.02894 0.03178 0.03553 Eigenvalues --- 0.03644 0.04080 0.04362 0.04664 0.05172 Eigenvalues --- 0.05194 0.05484 0.06948 0.07209 0.07482 Eigenvalues --- 0.07507 0.07958 0.08526 0.09091 0.09617 Eigenvalues --- 0.09852 0.10362 0.10659 0.11054 0.11810 Eigenvalues --- 0.11869 0.12686 0.14572 0.18617 0.18983 Eigenvalues --- 0.23361 0.25508 0.25845 0.25894 0.28666 Eigenvalues --- 0.29382 0.29888 0.30417 0.31511 0.31912 Eigenvalues --- 0.32015 0.32789 0.34015 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38118 0.38794 0.39411 Eigenvalues --- 0.41547 0.41605 0.43842 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.57315 0.55905 0.17012 -0.16801 -0.15376 D29 R5 D61 D9 D41 1 0.15018 -0.12135 -0.11871 0.11531 0.11473 RFO step: Lambda0=6.475918793D-08 Lambda=-2.39150438D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00689155 RMS(Int)= 0.00003813 Iteration 2 RMS(Cart)= 0.00005066 RMS(Int)= 0.00001048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06688 -0.00002 0.00000 -0.00029 -0.00029 2.06659 R2 2.08700 -0.00001 0.00000 0.00022 0.00022 2.08722 R3 2.68233 0.00057 0.00000 0.00343 0.00342 2.68575 R4 2.68802 -0.00080 0.00000 -0.00518 -0.00518 2.68284 R5 2.61394 0.00004 0.00000 0.00019 0.00019 2.61413 R6 2.04380 0.00001 0.00000 -0.00039 -0.00039 2.04341 R7 2.63179 -0.00005 0.00000 0.00019 0.00020 2.63199 R8 4.33987 -0.00007 0.00000 0.01234 0.01234 4.35220 R9 2.04320 -0.00001 0.00000 0.00043 0.00043 2.04363 R10 2.63167 -0.00018 0.00000 0.00036 0.00035 2.63202 R11 4.35772 -0.00007 0.00000 -0.01251 -0.01252 4.34520 R12 2.61260 0.00009 0.00000 0.00068 0.00067 2.61327 R13 2.66740 -0.00007 0.00000 -0.00017 -0.00018 2.66722 R14 2.05441 -0.00002 0.00000 -0.00014 -0.00014 2.05427 R15 2.86201 0.00003 0.00000 0.00031 0.00031 2.86233 R16 2.05767 0.00001 0.00000 0.00013 0.00013 2.05780 R17 2.61361 0.00004 0.00000 -0.00077 -0.00078 2.61284 R18 2.86226 0.00004 0.00000 -0.00006 -0.00005 2.86220 R19 2.05781 0.00001 0.00000 -0.00006 -0.00006 2.05775 R20 2.05425 0.00001 0.00000 0.00004 0.00004 2.05430 R21 2.07544 0.00001 0.00000 0.00014 0.00014 2.07558 R22 2.07638 0.00000 0.00000 -0.00015 -0.00015 2.07624 R23 2.94358 0.00003 0.00000 -0.00001 0.00001 2.94359 R24 2.07561 0.00001 0.00000 -0.00012 -0.00012 2.07549 R25 2.07621 -0.00001 0.00000 0.00012 0.00012 2.07632 A1 1.92927 0.00001 0.00000 0.00054 0.00054 1.92981 A2 1.91394 -0.00013 0.00000 -0.00240 -0.00239 1.91155 A3 1.91063 0.00005 0.00000 0.00221 0.00222 1.91285 A4 1.91719 0.00014 0.00000 0.00099 0.00100 1.91819 A5 1.91867 -0.00017 0.00000 -0.00087 -0.00087 1.91781 A6 1.87330 0.00009 0.00000 -0.00050 -0.00053 1.87276 A7 2.21769 0.00008 0.00000 0.00467 0.00465 2.22234 A8 1.90218 -0.00010 0.00000 -0.00080 -0.00082 1.90136 A9 1.87046 0.00002 0.00000 -0.00275 -0.00276 1.86770 A10 2.03127 0.00004 0.00000 0.00153 0.00151 2.03277 A11 1.54826 -0.00004 0.00000 -0.00399 -0.00397 1.54429 A12 1.78779 0.00000 0.00000 -0.00299 -0.00298 1.78482 A13 2.22344 -0.00008 0.00000 -0.00365 -0.00368 2.21976 A14 1.90211 0.00010 0.00000 -0.00024 -0.00024 1.90187 A15 1.86616 -0.00001 0.00000 0.00290 0.00289 1.86906 A16 2.03184 -0.00003 0.00000 0.00041 0.00041 2.03225 A17 1.54258 0.00008 0.00000 0.00423 0.00424 1.54682 A18 1.78656 -0.00010 0.00000 -0.00098 -0.00098 1.78559 A19 1.85034 -0.00027 0.00000 -0.00325 -0.00330 1.84704 A20 1.84850 0.00016 0.00000 -0.00044 -0.00049 1.84801 A21 2.06904 0.00000 0.00000 -0.00003 -0.00004 2.06900 A22 2.09698 0.00001 0.00000 -0.00046 -0.00046 2.09652 A23 2.09056 -0.00001 0.00000 -0.00035 -0.00035 2.09021 A24 1.69847 -0.00001 0.00000 0.00097 0.00097 1.69944 A25 1.64341 0.00000 0.00000 -0.00006 -0.00007 1.64333 A26 1.73400 0.00004 0.00000 0.00270 0.00270 1.73670 A27 2.10530 0.00001 0.00000 0.00109 0.00108 2.10638 A28 2.07799 -0.00001 0.00000 -0.00147 -0.00148 2.07651 A29 2.02454 -0.00001 0.00000 -0.00107 -0.00106 2.02349 A30 1.70083 -0.00001 0.00000 -0.00296 -0.00295 1.69788 A31 1.64471 -0.00004 0.00000 -0.00054 -0.00056 1.64415 A32 1.73678 0.00000 0.00000 -0.00108 -0.00107 1.73570 A33 2.10594 0.00001 0.00000 -0.00019 -0.00021 2.10574 A34 2.07620 -0.00001 0.00000 0.00123 0.00122 2.07742 A35 2.02304 0.00002 0.00000 0.00089 0.00090 2.02394 A36 2.06848 0.00002 0.00000 0.00042 0.00042 2.06890 A37 2.09029 -0.00001 0.00000 0.00004 0.00003 2.09032 A38 2.09659 -0.00001 0.00000 0.00031 0.00030 2.09689 A39 1.92339 0.00000 0.00000 -0.00094 -0.00093 1.92246 A40 1.88529 0.00001 0.00000 0.00119 0.00120 1.88649 A41 1.96943 -0.00002 0.00000 -0.00050 -0.00052 1.96891 A42 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83821 A43 1.93691 0.00001 0.00000 -0.00032 -0.00031 1.93660 A44 1.90510 0.00001 0.00000 0.00067 0.00068 1.90578 A45 1.96871 0.00001 0.00000 0.00074 0.00072 1.96943 A46 1.92252 0.00000 0.00000 0.00055 0.00055 1.92307 A47 1.88647 0.00000 0.00000 -0.00104 -0.00104 1.88543 A48 1.93669 0.00001 0.00000 0.00009 0.00009 1.93679 A49 1.90579 -0.00002 0.00000 -0.00043 -0.00043 1.90536 A50 1.83829 0.00000 0.00000 0.00000 0.00000 1.83829 D1 2.35710 0.00009 0.00000 0.01662 0.01661 2.37371 D2 -1.80251 0.00012 0.00000 0.01638 0.01638 -1.78613 D3 0.28303 0.00005 0.00000 0.01559 0.01558 0.29861 D4 -2.36052 0.00002 0.00000 -0.01305 -0.01304 -2.37356 D5 1.80028 0.00008 0.00000 -0.01458 -0.01459 1.78569 D6 -0.28431 -0.00005 0.00000 -0.01498 -0.01499 -0.29930 D7 -0.01446 0.00010 0.00000 0.01859 0.01860 0.00414 D8 2.58209 0.00011 0.00000 0.01202 0.01204 2.59413 D9 -1.78198 0.00004 0.00000 0.01217 0.01219 -1.76979 D10 -2.59898 0.00006 0.00000 0.00804 0.00804 -2.59094 D11 -0.00243 0.00007 0.00000 0.00147 0.00148 -0.00095 D12 1.91669 0.00000 0.00000 0.00162 0.00163 1.91832 D13 1.76159 0.00010 0.00000 0.01317 0.01315 1.77473 D14 -1.92505 0.00011 0.00000 0.00660 0.00659 -1.91846 D15 -0.00593 0.00004 0.00000 0.00674 0.00674 0.00081 D16 0.17796 0.00002 0.00000 0.00855 0.00855 0.18651 D17 -2.47328 -0.00003 0.00000 -0.00197 -0.00195 -2.47524 D18 2.15541 0.00000 0.00000 0.00374 0.00374 2.15915 D19 1.00143 -0.00004 0.00000 -0.00558 -0.00557 0.99586 D20 -1.12255 -0.00004 0.00000 -0.00477 -0.00475 -1.12731 D21 3.11557 -0.00005 0.00000 -0.00538 -0.00537 3.11019 D22 -3.03708 0.00004 0.00000 -0.00268 -0.00268 -3.03976 D23 1.12212 0.00003 0.00000 -0.00188 -0.00187 1.12025 D24 -0.92295 0.00003 0.00000 -0.00249 -0.00248 -0.92543 D25 -0.99931 0.00007 0.00000 -0.00231 -0.00230 -1.00161 D26 -3.12329 0.00007 0.00000 -0.00151 -0.00149 -3.12479 D27 1.11482 0.00006 0.00000 -0.00212 -0.00211 1.11272 D28 -0.17459 -0.00002 0.00000 -0.01018 -0.01017 -0.18476 D29 2.48909 -0.00004 0.00000 -0.01735 -0.01735 2.47174 D30 -2.14660 0.00000 0.00000 -0.01290 -0.01288 -2.15948 D31 -0.99099 -0.00003 0.00000 -0.00598 -0.00598 -0.99697 D32 1.13168 -0.00002 0.00000 -0.00472 -0.00473 1.12695 D33 -3.10565 -0.00003 0.00000 -0.00538 -0.00538 -3.11103 D34 3.04442 0.00002 0.00000 -0.00424 -0.00425 3.04017 D35 -1.11609 0.00003 0.00000 -0.00298 -0.00300 -1.11909 D36 0.92976 0.00002 0.00000 -0.00364 -0.00365 0.92612 D37 1.00749 0.00004 0.00000 -0.00557 -0.00558 1.00192 D38 3.13017 0.00005 0.00000 -0.00431 -0.00433 3.12584 D39 -1.10716 0.00004 0.00000 -0.00497 -0.00498 -1.11214 D40 1.15274 -0.00001 0.00000 -0.00106 -0.00107 1.15168 D41 -0.57975 0.00000 0.00000 -0.00184 -0.00184 -0.58158 D42 2.98526 0.00003 0.00000 0.00229 0.00229 2.98755 D43 -1.74260 0.00002 0.00000 0.00282 0.00281 -1.73979 D44 2.80809 0.00003 0.00000 0.00204 0.00204 2.81014 D45 0.08991 0.00005 0.00000 0.00617 0.00617 0.09608 D46 -0.00574 0.00003 0.00000 0.00801 0.00801 0.00227 D47 -2.89649 0.00001 0.00000 0.00460 0.00460 -2.89189 D48 2.89054 0.00001 0.00000 0.00413 0.00413 2.89467 D49 -0.00021 -0.00001 0.00000 0.00072 0.00072 0.00050 D50 0.96843 -0.00001 0.00000 -0.01110 -0.01110 0.95733 D51 2.96805 0.00000 0.00000 -0.01095 -0.01095 2.95710 D52 -1.20753 0.00000 0.00000 -0.00960 -0.00960 -1.21713 D53 2.73183 -0.00002 0.00000 -0.00979 -0.00979 2.72204 D54 -1.55174 -0.00002 0.00000 -0.00964 -0.00964 -1.56138 D55 0.55587 -0.00002 0.00000 -0.00829 -0.00829 0.54758 D56 -0.82083 -0.00005 0.00000 -0.01391 -0.01391 -0.83474 D57 1.17879 -0.00004 0.00000 -0.01377 -0.01376 1.16503 D58 -2.99679 -0.00004 0.00000 -0.01242 -0.01241 -3.00920 D59 -1.15071 -0.00001 0.00000 -0.00209 -0.00208 -1.15279 D60 1.73911 0.00001 0.00000 0.00130 0.00130 1.74042 D61 0.58493 -0.00006 0.00000 -0.00462 -0.00462 0.58031 D62 -2.80843 -0.00004 0.00000 -0.00123 -0.00124 -2.80966 D63 -2.98742 0.00001 0.00000 0.00063 0.00064 -2.98679 D64 -0.09760 0.00002 0.00000 0.00402 0.00402 -0.09358 D65 1.21937 0.00001 0.00000 -0.00947 -0.00947 1.20991 D66 -0.95510 -0.00001 0.00000 -0.01054 -0.01054 -0.96564 D67 -2.95498 -0.00001 0.00000 -0.01026 -0.01026 -2.96524 D68 -0.54773 0.00005 0.00000 -0.00561 -0.00561 -0.55334 D69 -2.72221 0.00003 0.00000 -0.00668 -0.00668 -2.72889 D70 1.56110 0.00003 0.00000 -0.00640 -0.00640 1.55469 D71 3.01215 -0.00001 0.00000 -0.01080 -0.01080 3.00135 D72 0.83767 -0.00003 0.00000 -0.01187 -0.01187 0.82580 D73 -1.16221 -0.00003 0.00000 -0.01159 -0.01159 -1.17380 D74 -0.00673 -0.00001 0.00000 0.01094 0.01094 0.00421 D75 2.15998 0.00000 0.00000 0.01227 0.01227 2.17225 D76 -2.10449 0.00000 0.00000 0.01207 0.01207 -2.09242 D77 -2.17528 0.00000 0.00000 0.01279 0.01279 -2.16249 D78 -0.00858 0.00001 0.00000 0.01412 0.01412 0.00555 D79 2.01014 0.00001 0.00000 0.01392 0.01392 2.02406 D80 2.08954 -0.00001 0.00000 0.01259 0.01259 2.10212 D81 -2.02694 0.00001 0.00000 0.01393 0.01392 -2.01302 D82 -0.00823 0.00000 0.00000 0.01372 0.01372 0.00550 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.030739 0.001800 NO RMS Displacement 0.006895 0.001200 NO Predicted change in Energy=-1.202232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578598 0.000365 0.173656 2 6 0 -0.717000 -0.690559 -0.872670 3 6 0 -0.716059 0.692775 -0.870919 4 1 0 -2.875092 0.000266 1.226291 5 1 0 -0.387502 -1.345510 -1.667488 6 1 0 -0.388282 1.347144 -1.667085 7 1 0 -3.468747 0.000759 -0.480238 8 8 0 -1.780454 1.145256 -0.094882 9 8 0 -1.781445 -1.142890 -0.096646 10 6 0 0.785345 0.704922 1.529302 11 6 0 1.107224 1.365675 0.357906 12 6 0 1.108068 -1.367145 0.358414 13 6 0 0.784425 -0.706510 1.529118 14 1 0 0.319250 1.244707 2.349736 15 1 0 0.317239 -1.246017 2.349136 16 6 0 2.114212 0.778398 -0.609219 17 1 0 1.939664 1.169132 -1.620768 18 1 0 3.111548 1.141817 -0.325703 19 6 0 2.116860 -0.779279 -0.606367 20 1 0 1.949277 -1.174469 -1.617309 21 1 0 3.114034 -1.137839 -0.315994 22 1 0 0.969806 -2.445921 0.304920 23 1 0 0.970560 2.444772 0.306284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244487 0.000000 3 C 2.244910 1.383336 0.000000 4 H 1.093595 3.088727 3.088573 0.000000 5 H 3.162609 1.081326 2.212935 4.046378 0.000000 6 H 3.162218 2.211647 1.081442 4.045977 2.692654 7 H 1.104510 2.864268 2.865102 1.806840 3.565960 8 O 1.421239 2.259669 1.392806 2.062701 3.258423 9 O 1.419700 1.392789 2.259251 2.062287 2.109900 10 C 3.694630 3.158145 2.831151 3.739940 3.974834 11 C 3.934883 3.011679 2.299383 4.298520 3.699588 12 C 3.936461 2.303087 3.013630 4.299835 2.518229 13 C 3.694168 2.832511 3.157472 3.739425 3.464105 14 H 3.831610 3.899099 3.427698 3.607573 4.831855 15 H 3.830411 3.429026 3.898123 3.606240 4.079194 16 C 4.820860 3.200469 2.843633 5.372870 3.448114 17 H 5.000066 3.328057 2.800366 5.714356 3.426560 18 H 5.824949 4.279551 3.892232 6.289012 4.497837 19 C 4.823236 2.847727 3.203492 5.374561 2.778205 20 H 5.008936 2.810283 3.338819 5.721940 2.343568 21 H 5.825918 3.897020 4.281203 6.288366 3.759045 22 H 4.311928 2.704317 3.751820 4.649301 2.635068 23 H 4.311524 3.750746 2.701848 4.648770 4.484011 6 7 8 9 10 6 H 0.000000 7 H 3.565196 0.000000 8 O 2.109674 2.075743 0.000000 9 O 3.256908 2.074141 2.288146 0.000000 10 C 3.465074 4.757247 3.068418 3.556195 0.000000 11 C 2.517433 4.848195 2.931260 3.852781 1.382884 12 C 3.702576 4.849921 3.855022 2.933710 2.401788 13 C 3.975984 4.756807 3.555983 3.068750 1.411432 14 H 4.079945 4.889283 3.224098 4.012272 1.087072 15 H 4.832419 4.888097 4.011449 3.224431 2.167352 16 C 2.775793 5.638332 3.945573 4.373811 2.518840 17 H 2.335201 5.649496 4.020967 4.638431 3.386869 18 H 3.753701 6.680282 4.897445 5.404973 3.007181 19 C 3.452902 5.641221 4.376586 3.948267 2.921791 20 H 3.438777 5.659423 4.648634 4.028859 3.845518 21 H 4.501866 6.682543 5.405314 4.900393 3.496236 22 H 4.485594 5.128691 4.540961 3.070592 3.385402 23 H 2.635418 5.128281 3.068836 4.539516 2.134750 11 12 13 14 15 11 C 0.000000 12 C 2.732820 0.000000 13 C 2.402059 1.382653 0.000000 14 H 2.145443 3.377776 2.167268 0.000000 15 H 3.377870 2.145473 1.087087 2.490725 0.000000 16 C 1.514678 2.559686 2.923315 3.492098 4.009891 17 H 2.155629 3.322862 3.843747 4.289097 4.921924 18 H 2.129494 3.282810 3.503167 3.868525 4.545842 19 C 2.559299 1.514612 2.518129 4.008300 3.491629 20 H 3.326087 2.155978 3.387605 4.924109 4.289680 21 H 3.278567 2.128686 3.002925 4.538001 3.864800 22 H 3.814440 1.088915 2.135083 4.269103 2.458543 23 H 1.088942 3.814753 3.385344 2.457653 4.268723 16 17 18 19 20 16 C 0.000000 17 H 1.098349 0.000000 18 H 1.098697 1.746783 0.000000 19 C 1.557682 2.203796 2.181465 0.000000 20 H 2.203891 2.343623 2.895566 1.098300 0.000000 21 H 2.181190 2.898913 2.279678 1.098744 1.746832 22 H 3.541405 4.209217 4.225708 2.218979 2.504180 23 H 2.218759 2.505983 2.584749 3.541390 4.213906 21 22 23 21 H 0.000000 22 H 2.587339 0.000000 23 H 4.220997 4.890694 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 2.587131 0.001863 0.208503 2 6 0 0.755883 0.689911 -0.891880 3 6 0 0.755858 -0.693419 -0.888148 4 1 0 2.853257 0.003688 1.269221 5 1 0 0.448900 1.343481 -1.696786 6 1 0 0.451551 -1.349168 -1.692454 7 1 0 3.495701 0.001194 -0.419545 8 8 0 1.797833 -1.144001 -0.081195 9 8 0 1.797275 1.144140 -0.086250 10 6 0 -0.813881 -0.703244 1.467958 11 6 0 -1.101508 -1.365910 0.288758 12 6 0 -1.104276 1.366906 0.285277 13 6 0 -0.813943 0.708186 1.465753 14 1 0 -0.371174 -1.241510 2.302229 15 1 0 -0.370887 1.249211 2.298072 16 6 0 -2.080702 -0.780763 -0.707751 17 1 0 -1.876889 -1.172815 -1.713299 18 1 0 -3.085518 -1.144515 -0.452480 19 6 0 -2.084520 0.776914 -0.707236 20 1 0 -1.888235 1.170781 -1.713519 21 1 0 -3.089876 1.135150 -0.446153 22 1 0 -0.965289 2.445707 0.234212 23 1 0 -0.962662 -2.444979 0.242650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531859 0.9989748 0.9274060 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1326336968 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000303 -0.000098 -0.000270 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585112 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061360 0.000518288 0.000029598 2 6 -0.000000164 0.000044659 0.000133721 3 6 -0.000018560 0.000048683 -0.000172581 4 1 -0.000000757 -0.000039928 0.000005699 5 1 -0.000055948 0.000039518 -0.000049437 6 1 0.000040409 0.000030590 0.000031565 7 1 0.000001542 0.000087941 -0.000013507 8 8 -0.000182277 -0.000318969 0.000030866 9 8 0.000253423 -0.000409692 -0.000009586 10 6 -0.000016268 0.000032557 -0.000029495 11 6 0.000070751 0.000009255 0.000065749 12 6 -0.000048330 0.000014401 -0.000026944 13 6 0.000041663 -0.000019724 0.000009643 14 1 -0.000006376 0.000003257 -0.000000672 15 1 -0.000011776 0.000003376 -0.000009043 16 6 -0.000048116 -0.000022573 -0.000014150 17 1 0.000022440 0.000006539 0.000000424 18 1 -0.000001258 -0.000007714 0.000018131 19 6 0.000032976 -0.000010463 0.000021767 20 1 -0.000022776 0.000011164 -0.000000915 21 1 0.000002521 -0.000014194 -0.000022066 22 1 0.000029497 -0.000002661 0.000033448 23 1 -0.000021255 -0.000004309 -0.000032215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518288 RMS 0.000103687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377320 RMS 0.000043208 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 -0.00015 0.00240 0.00367 0.00504 Eigenvalues --- 0.01344 0.01463 0.01499 0.01622 0.02283 Eigenvalues --- 0.02443 0.02548 0.02895 0.03180 0.03553 Eigenvalues --- 0.03640 0.04080 0.04362 0.04680 0.05168 Eigenvalues --- 0.05196 0.05480 0.06914 0.07210 0.07480 Eigenvalues --- 0.07507 0.07964 0.08526 0.09086 0.09615 Eigenvalues --- 0.09961 0.10380 0.10661 0.11108 0.11810 Eigenvalues --- 0.11869 0.12688 0.14571 0.18621 0.18978 Eigenvalues --- 0.23429 0.25510 0.25812 0.25894 0.28666 Eigenvalues --- 0.29354 0.29887 0.30417 0.31511 0.31913 Eigenvalues --- 0.32006 0.32793 0.34017 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38118 0.38794 0.39412 Eigenvalues --- 0.41547 0.41606 0.43841 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.57453 -0.55764 -0.17096 0.16773 0.15408 D29 R5 D61 D9 D68 1 -0.15046 0.12134 0.11856 -0.11730 -0.11418 RFO step: Lambda0=7.270487795D-09 Lambda=-1.48111784D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06373498 RMS(Int)= 0.00233921 Iteration 2 RMS(Cart)= 0.00290937 RMS(Int)= 0.00064873 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00064873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06659 0.00000 0.00000 -0.00077 -0.00077 2.06583 R2 2.08722 0.00001 0.00000 0.00072 0.00072 2.08794 R3 2.68575 -0.00028 0.00000 -0.01415 -0.01383 2.67192 R4 2.68284 0.00038 0.00000 0.01498 0.01541 2.69825 R5 2.61413 0.00001 0.00000 0.00120 0.00049 2.61461 R6 2.04341 0.00000 0.00000 0.00125 0.00125 2.04466 R7 2.63199 0.00000 0.00000 0.00618 0.00613 2.63812 R8 4.35220 0.00001 0.00000 -0.05218 -0.05223 4.29997 R9 2.04363 0.00001 0.00000 -0.00107 -0.00107 2.04256 R10 2.63202 0.00002 0.00000 -0.00382 -0.00406 2.62796 R11 4.34520 0.00002 0.00000 0.06098 0.06089 4.40609 R12 2.61327 -0.00002 0.00000 -0.00300 -0.00281 2.61046 R13 2.66722 0.00002 0.00000 0.00008 0.00051 2.66773 R14 2.05427 0.00000 0.00000 0.00013 0.00013 2.05440 R15 2.86233 -0.00001 0.00000 -0.00036 -0.00049 2.86184 R16 2.05780 0.00000 0.00000 0.00043 0.00043 2.05823 R17 2.61284 -0.00001 0.00000 0.00181 0.00203 2.61487 R18 2.86220 0.00000 0.00000 0.00165 0.00164 2.86385 R19 2.05775 0.00000 0.00000 -0.00023 -0.00023 2.05752 R20 2.05430 0.00000 0.00000 -0.00030 -0.00030 2.05400 R21 2.07558 0.00000 0.00000 0.00134 0.00134 2.07692 R22 2.07624 0.00000 0.00000 0.00009 0.00009 2.07633 R23 2.94359 0.00000 0.00000 -0.00114 -0.00132 2.94228 R24 2.07549 0.00000 0.00000 -0.00128 -0.00128 2.07420 R25 2.07632 0.00000 0.00000 0.00007 0.00007 2.07640 A1 1.92981 0.00001 0.00000 0.00174 0.00173 1.93154 A2 1.91155 0.00004 0.00000 0.00421 0.00421 1.91576 A3 1.91285 -0.00004 0.00000 -0.00471 -0.00477 1.90808 A4 1.91819 -0.00008 0.00000 -0.00077 -0.00066 1.91753 A5 1.91781 0.00008 0.00000 0.00202 0.00219 1.91999 A6 1.87276 -0.00001 0.00000 -0.00262 -0.00285 1.86991 A7 2.22234 -0.00004 0.00000 -0.01406 -0.01461 2.20774 A8 1.90136 0.00005 0.00000 0.00300 0.00295 1.90431 A9 1.86770 0.00000 0.00000 0.01383 0.01241 1.88010 A10 2.03277 -0.00002 0.00000 -0.00322 -0.00297 2.02981 A11 1.54429 0.00003 0.00000 0.03462 0.03534 1.57963 A12 1.78482 -0.00003 0.00000 -0.02717 -0.02625 1.75857 A13 2.21976 0.00003 0.00000 0.01706 0.01647 2.23623 A14 1.90187 -0.00003 0.00000 -0.00517 -0.00539 1.89648 A15 1.86906 0.00000 0.00000 -0.01389 -0.01527 1.85379 A16 2.03225 0.00001 0.00000 0.00935 0.00930 2.04155 A17 1.54682 -0.00001 0.00000 -0.03233 -0.03144 1.51538 A18 1.78559 0.00000 0.00000 0.01118 0.01207 1.79766 A19 1.84704 0.00010 0.00000 0.00164 0.00053 1.84757 A20 1.84801 -0.00011 0.00000 -0.00998 -0.01058 1.83743 A21 2.06900 0.00001 0.00000 0.00496 0.00423 2.07323 A22 2.09652 0.00000 0.00000 -0.00454 -0.00419 2.09233 A23 2.09021 0.00000 0.00000 -0.00094 -0.00056 2.08965 A24 1.69944 -0.00001 0.00000 -0.02390 -0.02346 1.67598 A25 1.64333 0.00000 0.00000 -0.02794 -0.02834 1.61500 A26 1.73670 -0.00001 0.00000 0.01454 0.01483 1.75154 A27 2.10638 0.00000 0.00000 0.01905 0.01743 2.12380 A28 2.07651 0.00000 0.00000 0.00001 0.00011 2.07662 A29 2.02349 0.00001 0.00000 -0.00319 -0.00251 2.02097 A30 1.69788 -0.00001 0.00000 0.01390 0.01426 1.71214 A31 1.64415 0.00001 0.00000 0.02729 0.02687 1.67102 A32 1.73570 0.00001 0.00000 -0.00749 -0.00726 1.72845 A33 2.10574 0.00000 0.00000 -0.01664 -0.01791 2.08783 A34 2.07742 0.00000 0.00000 -0.00171 -0.00163 2.07579 A35 2.02394 -0.00001 0.00000 0.00426 0.00480 2.02874 A36 2.06890 -0.00001 0.00000 -0.00315 -0.00386 2.06504 A37 2.09032 0.00000 0.00000 -0.00033 0.00003 2.09035 A38 2.09689 0.00000 0.00000 0.00359 0.00394 2.10083 A39 1.92246 0.00000 0.00000 -0.00589 -0.00479 1.91767 A40 1.88649 -0.00001 0.00000 0.00835 0.00944 1.89593 A41 1.96891 0.00001 0.00000 0.00072 -0.00281 1.96610 A42 1.83821 0.00000 0.00000 -0.00444 -0.00497 1.83325 A43 1.93660 0.00000 0.00000 0.00088 0.00178 1.93838 A44 1.90578 0.00000 0.00000 0.00032 0.00151 1.90729 A45 1.96943 0.00000 0.00000 0.00060 -0.00294 1.96650 A46 1.92307 0.00000 0.00000 0.00580 0.00701 1.93008 A47 1.88543 0.00000 0.00000 -0.00801 -0.00703 1.87840 A48 1.93679 0.00000 0.00000 -0.00242 -0.00142 1.93536 A49 1.90536 0.00001 0.00000 -0.00098 0.00010 1.90547 A50 1.83829 0.00000 0.00000 0.00504 0.00451 1.84280 D1 2.37371 -0.00001 0.00000 0.04714 0.04719 2.42090 D2 -1.78613 -0.00003 0.00000 0.05152 0.05164 -1.73449 D3 0.29861 0.00001 0.00000 0.05197 0.05222 0.35083 D4 -2.37356 -0.00002 0.00000 -0.02175 -0.02173 -2.39529 D5 1.78569 -0.00005 0.00000 -0.02217 -0.02221 1.76348 D6 -0.29930 0.00001 0.00000 -0.02083 -0.02096 -0.32025 D7 0.00414 -0.00004 0.00000 -0.02214 -0.02215 -0.01801 D8 2.59413 -0.00002 0.00000 0.02091 0.02121 2.61534 D9 -1.76979 -0.00003 0.00000 0.02480 0.02545 -1.74434 D10 -2.59094 -0.00003 0.00000 0.00606 0.00564 -2.58530 D11 -0.00095 0.00000 0.00000 0.04911 0.04900 0.04805 D12 1.91832 -0.00002 0.00000 0.05300 0.05324 1.97156 D13 1.77473 -0.00002 0.00000 0.02935 0.02862 1.80335 D14 -1.91846 0.00000 0.00000 0.07240 0.07198 -1.84648 D15 0.00081 -0.00001 0.00000 0.07629 0.07621 0.07702 D16 0.18651 -0.00002 0.00000 -0.01765 -0.01757 0.16895 D17 -2.47524 0.00000 0.00000 0.01123 0.01142 -2.46382 D18 2.15915 -0.00001 0.00000 -0.01360 -0.01470 2.14445 D19 0.99586 0.00001 0.00000 -0.06516 -0.06549 0.93038 D20 -1.12731 0.00001 0.00000 -0.05579 -0.05541 -1.18272 D21 3.11019 0.00002 0.00000 -0.06504 -0.06518 3.04502 D22 -3.03976 -0.00002 0.00000 -0.06439 -0.06428 -3.10404 D23 1.12025 -0.00002 0.00000 -0.05502 -0.05420 1.06605 D24 -0.92543 -0.00002 0.00000 -0.06427 -0.06397 -0.98940 D25 -1.00161 -0.00003 0.00000 -0.06191 -0.06186 -1.06347 D26 -3.12479 -0.00003 0.00000 -0.05253 -0.05178 3.10662 D27 1.11272 -0.00003 0.00000 -0.06178 -0.06155 1.05117 D28 -0.18476 -0.00003 0.00000 -0.06253 -0.06268 -0.24744 D29 2.47174 0.00000 0.00000 -0.02128 -0.02158 2.45017 D30 -2.15948 -0.00001 0.00000 -0.05014 -0.04902 -2.20850 D31 -0.99697 0.00001 0.00000 -0.06766 -0.06738 -1.06435 D32 1.12695 0.00000 0.00000 -0.05765 -0.05794 1.06901 D33 -3.11103 0.00001 0.00000 -0.06479 -0.06464 3.10752 D34 3.04017 -0.00002 0.00000 -0.07078 -0.07090 2.96928 D35 -1.11909 -0.00002 0.00000 -0.06077 -0.06146 -1.18055 D36 0.92612 -0.00001 0.00000 -0.06791 -0.06816 0.85796 D37 1.00192 -0.00003 0.00000 -0.07380 -0.07401 0.92791 D38 3.12584 -0.00003 0.00000 -0.06379 -0.06457 3.06127 D39 -1.11214 -0.00003 0.00000 -0.07093 -0.07127 -1.18341 D40 1.15168 0.00001 0.00000 -0.01343 -0.01397 1.13771 D41 -0.58158 0.00001 0.00000 0.03021 0.03084 -0.55074 D42 2.98755 -0.00001 0.00000 -0.01086 -0.01072 2.97683 D43 -1.73979 0.00001 0.00000 -0.01099 -0.01155 -1.75134 D44 2.81014 0.00001 0.00000 0.03265 0.03325 2.84339 D45 0.09608 -0.00001 0.00000 -0.00842 -0.00831 0.08777 D46 0.00227 -0.00001 0.00000 0.02262 0.02264 0.02492 D47 -2.89189 0.00000 0.00000 0.02161 0.02161 -2.87028 D48 2.89467 -0.00001 0.00000 0.01965 0.01970 2.91437 D49 0.00050 0.00000 0.00000 0.01864 0.01866 0.01917 D50 0.95733 0.00001 0.00000 -0.08702 -0.08686 0.87047 D51 2.95710 0.00001 0.00000 -0.09078 -0.09010 2.86700 D52 -1.21713 0.00000 0.00000 -0.08420 -0.08351 -1.30064 D53 2.72204 0.00000 0.00000 -0.12885 -0.12939 2.59265 D54 -1.56138 0.00000 0.00000 -0.13261 -0.13263 -1.69401 D55 0.54758 -0.00001 0.00000 -0.12603 -0.12604 0.42154 D56 -0.83474 0.00002 0.00000 -0.08844 -0.08865 -0.92339 D57 1.16503 0.00001 0.00000 -0.09219 -0.09189 1.07314 D58 -3.00920 0.00001 0.00000 -0.08562 -0.08530 -3.09450 D59 -1.15279 0.00000 0.00000 -0.01923 -0.01876 -1.17155 D60 1.74042 -0.00001 0.00000 -0.01879 -0.01830 1.72212 D61 0.58031 0.00001 0.00000 0.01795 0.01740 0.59772 D62 -2.80966 0.00000 0.00000 0.01839 0.01786 -2.79180 D63 -2.98679 -0.00001 0.00000 -0.01839 -0.01843 -3.00521 D64 -0.09358 -0.00002 0.00000 -0.01795 -0.01797 -0.11155 D65 1.20991 0.00000 0.00000 -0.08440 -0.08492 1.12499 D66 -0.96564 0.00000 0.00000 -0.08611 -0.08625 -1.05189 D67 -2.96524 0.00000 0.00000 -0.09072 -0.09138 -3.05662 D68 -0.55334 0.00000 0.00000 -0.11447 -0.11433 -0.66767 D69 -2.72889 0.00000 0.00000 -0.11618 -0.11566 -2.84455 D70 1.55469 0.00001 0.00000 -0.12079 -0.12079 1.43390 D71 3.00135 0.00001 0.00000 -0.07799 -0.07813 2.92322 D72 0.82580 0.00002 0.00000 -0.07971 -0.07946 0.74634 D73 -1.17380 0.00002 0.00000 -0.08432 -0.08459 -1.25839 D74 0.00421 0.00000 0.00000 0.15613 0.15597 0.16018 D75 2.17225 0.00000 0.00000 0.16237 0.16191 2.33416 D76 -2.09242 0.00000 0.00000 0.16653 0.16664 -1.92578 D77 -2.16249 -0.00001 0.00000 0.16268 0.16300 -1.99950 D78 0.00555 -0.00001 0.00000 0.16892 0.16894 0.17449 D79 2.02406 -0.00001 0.00000 0.17308 0.17367 2.19773 D80 2.10212 0.00000 0.00000 0.16737 0.16712 2.26924 D81 -2.01302 -0.00001 0.00000 0.17360 0.17306 -1.83996 D82 0.00550 -0.00001 0.00000 0.17776 0.17778 0.18328 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.296990 0.001800 NO RMS Displacement 0.063652 0.001200 NO Predicted change in Energy=-5.190066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578725 -0.042086 0.170669 2 6 0 -0.701125 -0.656429 -0.894841 3 6 0 -0.734596 0.725594 -0.838061 4 1 0 -2.899303 -0.112657 1.213411 5 1 0 -0.364382 -1.258249 -1.728572 6 1 0 -0.422610 1.432299 -1.594055 7 1 0 -3.452670 -0.001899 -0.504157 8 8 0 -1.780855 1.111570 -0.007225 9 8 0 -1.764739 -1.170288 -0.150810 10 6 0 0.817448 0.717592 1.530918 11 6 0 1.155611 1.373805 0.363317 12 6 0 1.067928 -1.358257 0.352374 13 6 0 0.756089 -0.692762 1.524797 14 1 0 0.379878 1.272654 2.356941 15 1 0 0.256229 -1.214705 2.336666 16 6 0 2.094947 0.757418 -0.652152 17 1 0 1.822862 1.090846 -1.663453 18 1 0 3.104979 1.155434 -0.482864 19 6 0 2.133869 -0.796747 -0.566953 20 1 0 2.057516 -1.245476 -1.565745 21 1 0 3.110804 -1.112377 -0.175419 22 1 0 0.901125 -2.432731 0.296207 23 1 0 1.054052 2.457299 0.318479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244573 0.000000 3 C 2.237785 1.383594 0.000000 4 H 1.093189 3.093929 3.097928 0.000000 5 H 3.160615 1.081985 2.205834 4.048886 0.000000 6 H 3.152284 2.220192 1.080876 4.050032 2.694538 7 H 1.104892 2.855178 2.833490 1.807906 3.551779 8 O 1.413919 2.253774 1.390655 2.059032 3.253533 9 O 1.427852 1.396032 2.264481 2.065652 2.111415 10 C 3.736493 3.174635 2.832131 3.821565 3.990608 11 C 3.998391 3.025274 2.331603 4.401653 3.689728 12 C 3.881159 2.275446 3.001443 4.246389 2.528210 13 C 3.657598 2.824790 3.133205 3.714211 3.487068 14 H 3.906617 3.932431 3.427734 3.738953 4.863210 15 H 3.755468 3.416260 3.850375 3.526129 4.112568 16 C 4.812426 3.142591 2.835822 5.401840 3.357066 17 H 4.901174 3.164530 2.712061 5.658941 3.210378 18 H 5.845139 4.235446 3.879854 6.366852 4.406146 19 C 4.829301 2.857341 3.258699 5.382425 2.793493 20 H 5.094901 2.899516 3.494358 5.794570 2.427399 21 H 5.799658 3.905926 4.313274 6.248973 3.809262 22 H 4.223778 2.672275 3.733251 4.546126 2.660949 23 H 4.412012 3.774665 2.745114 4.799437 4.472994 6 7 8 9 10 6 H 0.000000 7 H 3.525063 0.000000 8 O 2.113226 2.069232 0.000000 9 O 3.264617 2.083050 2.286428 0.000000 10 C 3.437151 4.784674 3.045042 3.613861 0.000000 11 C 2.515057 4.886853 2.971347 3.907068 1.381398 12 C 3.714497 4.796786 3.787469 2.883146 2.400178 13 C 3.953789 4.723092 3.469696 3.064354 1.411702 14 H 4.034828 4.949625 3.206867 4.105625 1.087140 15 H 4.787276 4.826707 3.880089 3.205280 2.167480 16 C 2.771414 5.601296 3.945021 4.343336 2.529700 17 H 2.272345 5.510835 3.966144 4.502410 3.369597 18 H 3.708812 6.659027 4.909128 5.406792 3.078932 19 C 3.543892 5.643151 4.390904 3.938509 2.902973 20 H 3.649973 5.747661 4.766314 4.076436 3.870495 21 H 4.579619 6.664864 5.376110 4.875949 3.394091 22 H 4.501535 5.050253 4.455015 2.983357 3.384679 23 H 2.624680 5.199513 3.154960 4.617922 2.133675 11 12 13 14 15 11 C 0.000000 12 C 2.733491 0.000000 13 C 2.404029 1.383728 0.000000 14 H 2.141618 3.378371 2.167223 0.000000 15 H 3.376889 2.148692 1.086929 2.490513 0.000000 16 C 1.514418 2.557326 2.938481 3.501652 4.025318 17 H 2.152461 3.260612 3.805812 4.275374 4.875537 18 H 2.136293 3.341533 3.600530 3.937564 4.656467 19 C 2.556108 1.515482 2.506893 3.988491 3.482991 20 H 3.375700 2.161292 3.398626 4.954080 4.298185 21 H 3.208445 2.124233 2.934535 4.422576 3.803898 22 H 3.815623 1.088794 2.134938 4.271791 2.462306 23 H 1.089167 3.815732 3.386277 2.452187 4.265350 16 17 18 19 20 16 C 0.000000 17 H 1.099061 0.000000 18 H 1.098745 1.744072 0.000000 19 C 1.556985 2.205005 2.182003 0.000000 20 H 2.201735 2.350109 2.834463 1.097622 0.000000 21 H 2.180682 2.954189 2.288563 1.098782 1.749324 22 H 3.535766 4.135875 4.282388 2.222869 2.492725 23 H 2.217021 2.527116 2.557989 3.541018 4.274083 21 22 23 21 H 0.000000 22 H 2.616953 0.000000 23 H 4.149307 4.892471 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 2.590006 -0.005231 0.196472 2 6 0 0.749240 0.691432 -0.882577 3 6 0 0.763296 -0.691998 -0.898590 4 1 0 2.883895 0.005514 1.249361 5 1 0 0.442398 1.341251 -1.691450 6 1 0 0.462201 -1.353203 -1.698867 7 1 0 3.480829 -0.022210 -0.456929 8 8 0 1.782220 -1.136314 -0.062947 9 8 0 1.799455 1.149940 -0.085253 10 6 0 -0.850373 -0.786997 1.426924 11 6 0 -1.166138 -1.375652 0.217775 12 6 0 -1.042810 1.351630 0.354497 13 6 0 -0.770607 0.620684 1.497444 14 1 0 -0.441939 -1.391165 2.233172 15 1 0 -0.285585 1.091759 2.348477 16 6 0 -2.070336 -0.693042 -0.787178 17 1 0 -1.776052 -0.976407 -1.807489 18 1 0 -3.089549 -1.084932 -0.665240 19 6 0 -2.091352 0.854843 -0.620412 20 1 0 -1.982911 1.354606 -1.591623 21 1 0 -3.074089 1.163305 -0.237788 22 1 0 -0.860680 2.425069 0.359885 23 1 0 -1.077479 -2.456605 0.117953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9567676 1.0007422 0.9288237 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4763357848 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 -0.023937 -0.000475 0.006144 Ang= -2.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490305400 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.000501139 -0.005020613 -0.000131520 2 6 -0.000507287 0.000058859 -0.001151073 3 6 -0.000006449 -0.001279047 0.000963400 4 1 0.000030157 0.000333553 0.000058778 5 1 0.000217326 -0.000378405 0.000338345 6 1 -0.000192392 -0.000202728 -0.000045847 7 1 0.000184422 -0.000831210 -0.000027877 8 8 0.000991270 0.003389453 -0.000297567 9 8 -0.002244835 0.003697382 0.000082434 10 6 0.000175930 0.000135298 0.000048949 11 6 0.000211788 0.000280680 0.000021090 12 6 0.000774972 0.000002921 0.000793843 13 6 -0.000143888 -0.000306230 -0.000516382 14 1 0.000102417 -0.000000680 0.000010693 15 1 0.000058954 -0.000040189 0.000040176 16 6 0.000257299 -0.000314910 -0.000003258 17 1 0.000224207 0.000028496 -0.000081671 18 1 0.000028805 -0.000243469 0.000310569 19 6 -0.000297372 0.000496370 -0.000058479 20 1 -0.000204594 0.000159864 -0.000012077 21 1 0.000108663 0.000046662 -0.000101197 22 1 -0.000131168 0.000047252 -0.000242640 23 1 -0.000139366 -0.000059307 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005020613 RMS 0.000969413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003531547 RMS 0.000424133 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00071 0.00182 0.00343 0.00481 Eigenvalues --- 0.01345 0.01460 0.01494 0.01623 0.02281 Eigenvalues --- 0.02446 0.02534 0.02895 0.03179 0.03546 Eigenvalues --- 0.03635 0.04078 0.04362 0.04684 0.05165 Eigenvalues --- 0.05193 0.05478 0.06902 0.07201 0.07478 Eigenvalues --- 0.07506 0.07964 0.08523 0.09071 0.09605 Eigenvalues --- 0.10013 0.10373 0.10660 0.11142 0.11807 Eigenvalues --- 0.11866 0.12662 0.14552 0.18553 0.18961 Eigenvalues --- 0.23552 0.25482 0.25732 0.25830 0.28631 Eigenvalues --- 0.29235 0.29883 0.30412 0.31506 0.31909 Eigenvalues --- 0.31979 0.32793 0.34016 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38082 0.38793 0.39385 Eigenvalues --- 0.41525 0.41557 0.43832 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.57537 -0.55688 -0.17126 0.16789 0.15165 D29 R5 D61 D41 D9 1 -0.14372 0.12118 0.11769 -0.11566 -0.11467 RFO step: Lambda0=1.119619080D-05 Lambda=-4.38640687D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04074291 RMS(Int)= 0.00097213 Iteration 2 RMS(Cart)= 0.00120119 RMS(Int)= 0.00026455 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00026455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06583 0.00002 0.00000 0.00062 0.00062 2.06645 R2 2.08794 -0.00016 0.00000 -0.00065 -0.00065 2.08729 R3 2.67192 0.00281 0.00000 0.01357 0.01370 2.68562 R4 2.69825 -0.00353 0.00000 -0.01561 -0.01543 2.68282 R5 2.61461 -0.00036 0.00000 0.00056 0.00026 2.61488 R6 2.04466 0.00002 0.00000 -0.00074 -0.00074 2.04392 R7 2.63812 -0.00016 0.00000 -0.00357 -0.00357 2.63454 R8 4.29997 0.00042 0.00000 0.02525 0.02524 4.32521 R9 2.04256 -0.00016 0.00000 0.00063 0.00063 2.04319 R10 2.62796 0.00035 0.00000 0.00246 0.00234 2.63030 R11 4.40609 0.00059 0.00000 -0.03560 -0.03565 4.37044 R12 2.61046 -0.00009 0.00000 0.00210 0.00218 2.61264 R13 2.66773 0.00013 0.00000 -0.00087 -0.00072 2.66701 R14 2.05440 -0.00003 0.00000 -0.00007 -0.00007 2.05432 R15 2.86184 0.00012 0.00000 0.00048 0.00043 2.86226 R16 2.05823 -0.00005 0.00000 -0.00036 -0.00036 2.05787 R17 2.61487 -0.00042 0.00000 -0.00089 -0.00082 2.61404 R18 2.86385 -0.00006 0.00000 -0.00100 -0.00097 2.86287 R19 2.05752 -0.00001 0.00000 0.00014 0.00014 2.05766 R20 2.05400 0.00002 0.00000 0.00020 0.00020 2.05419 R21 2.07692 0.00003 0.00000 -0.00084 -0.00084 2.07609 R22 2.07633 -0.00001 0.00000 -0.00008 -0.00008 2.07625 R23 2.94228 -0.00057 0.00000 0.00013 0.00009 2.94236 R24 2.07420 -0.00004 0.00000 0.00077 0.00077 2.07497 R25 2.07640 0.00005 0.00000 -0.00003 -0.00003 2.07637 A1 1.93154 0.00007 0.00000 -0.00111 -0.00111 1.93043 A2 1.91576 -0.00033 0.00000 -0.00468 -0.00468 1.91108 A3 1.90808 0.00039 0.00000 0.00565 0.00564 1.91372 A4 1.91753 0.00067 0.00000 0.00017 0.00022 1.91775 A5 1.91999 -0.00092 0.00000 -0.00233 -0.00225 1.91775 A6 1.86991 0.00013 0.00000 0.00242 0.00229 1.87220 A7 2.20774 0.00032 0.00000 0.01011 0.00993 2.21767 A8 1.90431 -0.00027 0.00000 -0.00327 -0.00330 1.90101 A9 1.88010 -0.00007 0.00000 -0.00612 -0.00669 1.87342 A10 2.02981 0.00001 0.00000 0.00112 0.00125 2.03106 A11 1.57963 -0.00025 0.00000 -0.02210 -0.02182 1.55782 A12 1.75857 0.00028 0.00000 0.01723 0.01761 1.77618 A13 2.23623 -0.00022 0.00000 -0.01129 -0.01154 2.22469 A14 1.89648 0.00024 0.00000 0.00496 0.00485 1.90133 A15 1.85379 0.00003 0.00000 0.00986 0.00930 1.86309 A16 2.04155 -0.00013 0.00000 -0.00666 -0.00669 2.03486 A17 1.51538 0.00001 0.00000 0.01964 0.02002 1.53541 A18 1.79766 0.00017 0.00000 -0.00658 -0.00622 1.79145 A19 1.84757 -0.00109 0.00000 -0.00082 -0.00137 1.84620 A20 1.83743 0.00107 0.00000 0.00984 0.00957 1.84700 A21 2.07323 -0.00009 0.00000 -0.00206 -0.00235 2.07088 A22 2.09233 0.00004 0.00000 0.00245 0.00258 2.09491 A23 2.08965 0.00005 0.00000 0.00023 0.00038 2.09003 A24 1.67598 -0.00005 0.00000 0.01376 0.01395 1.68993 A25 1.61500 0.00008 0.00000 0.01822 0.01800 1.63300 A26 1.75154 0.00004 0.00000 -0.00932 -0.00919 1.74235 A27 2.12380 -0.00011 0.00000 -0.01052 -0.01114 2.11267 A28 2.07662 0.00005 0.00000 0.00028 0.00030 2.07692 A29 2.02097 0.00003 0.00000 0.00145 0.00175 2.02272 A30 1.71214 0.00005 0.00000 -0.00771 -0.00757 1.70457 A31 1.67102 0.00003 0.00000 -0.01503 -0.01519 1.65583 A32 1.72845 -0.00015 0.00000 0.00335 0.00344 1.73189 A33 2.08783 -0.00004 0.00000 0.01130 0.01081 2.09864 A34 2.07579 0.00002 0.00000 0.00096 0.00101 2.07679 A35 2.02874 0.00006 0.00000 -0.00351 -0.00328 2.02546 A36 2.06504 0.00006 0.00000 0.00250 0.00220 2.06724 A37 2.09035 -0.00001 0.00000 -0.00015 0.00000 2.09035 A38 2.10083 -0.00004 0.00000 -0.00259 -0.00243 2.09840 A39 1.91767 0.00005 0.00000 0.00240 0.00285 1.92052 A40 1.89593 0.00004 0.00000 -0.00652 -0.00606 1.88986 A41 1.96610 0.00001 0.00000 0.00407 0.00261 1.96871 A42 1.83325 0.00005 0.00000 0.00377 0.00355 1.83679 A43 1.93838 -0.00009 0.00000 -0.00179 -0.00141 1.93698 A44 1.90729 -0.00006 0.00000 -0.00215 -0.00167 1.90562 A45 1.96650 0.00014 0.00000 0.00414 0.00276 1.96926 A46 1.93008 0.00002 0.00000 -0.00483 -0.00436 1.92572 A47 1.87840 -0.00002 0.00000 0.00354 0.00392 1.88232 A48 1.93536 -0.00011 0.00000 0.00015 0.00053 1.93590 A49 1.90547 -0.00010 0.00000 -0.00115 -0.00072 1.90475 A50 1.84280 0.00007 0.00000 -0.00211 -0.00232 1.84048 D1 2.42090 0.00005 0.00000 -0.03302 -0.03300 2.38790 D2 -1.73449 0.00035 0.00000 -0.03733 -0.03726 -1.77175 D3 0.35083 -0.00031 0.00000 -0.03860 -0.03849 0.31234 D4 -2.39529 0.00010 0.00000 0.01851 0.01853 -2.37677 D5 1.76348 0.00035 0.00000 0.01772 0.01771 1.78119 D6 -0.32025 -0.00001 0.00000 0.01739 0.01735 -0.30291 D7 -0.01801 0.00026 0.00000 0.01107 0.01105 -0.00696 D8 2.61534 0.00000 0.00000 -0.01802 -0.01793 2.59741 D9 -1.74434 0.00031 0.00000 -0.01878 -0.01853 -1.76286 D10 -2.58530 0.00019 0.00000 -0.00317 -0.00336 -2.58866 D11 0.04805 -0.00007 0.00000 -0.03227 -0.03234 0.01571 D12 1.97156 0.00024 0.00000 -0.03303 -0.03294 1.93862 D13 1.80335 0.00003 0.00000 -0.01864 -0.01896 1.78439 D14 -1.84648 -0.00023 0.00000 -0.04773 -0.04795 -1.89443 D15 0.07702 0.00008 0.00000 -0.04849 -0.04854 0.02848 D16 0.16895 0.00025 0.00000 0.00973 0.00974 0.17868 D17 -2.46382 0.00006 0.00000 -0.00642 -0.00637 -2.47019 D18 2.14445 0.00020 0.00000 0.00963 0.00916 2.15360 D19 0.93038 -0.00003 0.00000 0.04207 0.04194 0.97231 D20 -1.18272 0.00000 0.00000 0.03540 0.03561 -1.14712 D21 3.04502 -0.00004 0.00000 0.04186 0.04183 3.08684 D22 -3.10404 0.00019 0.00000 0.04215 0.04216 -3.06188 D23 1.06605 0.00022 0.00000 0.03549 0.03582 1.10187 D24 -0.98940 0.00018 0.00000 0.04194 0.04204 -0.94735 D25 -1.06347 0.00017 0.00000 0.04033 0.04033 -1.02314 D26 3.10662 0.00020 0.00000 0.03366 0.03400 3.14061 D27 1.05117 0.00017 0.00000 0.04012 0.04021 1.09138 D28 -0.24744 0.00048 0.00000 0.04427 0.04420 -0.20325 D29 2.45017 0.00021 0.00000 0.01682 0.01667 2.46684 D30 -2.20850 0.00028 0.00000 0.03428 0.03473 -2.17377 D31 -1.06435 -0.00008 0.00000 0.04303 0.04311 -1.02124 D32 1.06901 -0.00018 0.00000 0.03680 0.03665 1.10566 D33 3.10752 -0.00012 0.00000 0.04110 0.04115 -3.13452 D34 2.96928 0.00015 0.00000 0.04686 0.04678 3.01606 D35 -1.18055 0.00004 0.00000 0.04063 0.04033 -1.14022 D36 0.85796 0.00010 0.00000 0.04493 0.04482 0.90278 D37 0.92791 0.00027 0.00000 0.04953 0.04940 0.97731 D38 3.06127 0.00017 0.00000 0.04330 0.04295 3.10422 D39 -1.18341 0.00022 0.00000 0.04760 0.04745 -1.13596 D40 1.13771 -0.00002 0.00000 0.00850 0.00825 1.14596 D41 -0.55074 -0.00007 0.00000 -0.02000 -0.01974 -0.57048 D42 2.97683 0.00000 0.00000 0.00594 0.00598 2.98281 D43 -1.75134 -0.00004 0.00000 0.00573 0.00550 -1.74585 D44 2.84339 -0.00009 0.00000 -0.02276 -0.02250 2.82090 D45 0.08777 -0.00002 0.00000 0.00318 0.00322 0.09100 D46 0.02492 0.00001 0.00000 -0.01588 -0.01585 0.00907 D47 -2.87028 -0.00003 0.00000 -0.01448 -0.01445 -2.88474 D48 2.91437 0.00003 0.00000 -0.01279 -0.01277 2.90159 D49 0.01917 -0.00001 0.00000 -0.01139 -0.01138 0.00779 D50 0.87047 0.00011 0.00000 0.05640 0.05646 0.92693 D51 2.86700 0.00021 0.00000 0.05858 0.05885 2.92585 D52 -1.30064 0.00017 0.00000 0.05399 0.05424 -1.24640 D53 2.59265 0.00008 0.00000 0.08272 0.08249 2.67514 D54 -1.69401 0.00018 0.00000 0.08490 0.08488 -1.60913 D55 0.42154 0.00015 0.00000 0.08031 0.08027 0.50181 D56 -0.92339 0.00002 0.00000 0.05742 0.05734 -0.86606 D57 1.07314 0.00012 0.00000 0.05960 0.05973 1.13287 D58 -3.09450 0.00009 0.00000 0.05501 0.05512 -3.03938 D59 -1.17155 -0.00007 0.00000 0.01141 0.01159 -1.15996 D60 1.72212 -0.00003 0.00000 0.01035 0.01055 1.73267 D61 0.59772 -0.00002 0.00000 -0.00808 -0.00828 0.58944 D62 -2.79180 0.00002 0.00000 -0.00913 -0.00932 -2.80112 D63 -3.00521 0.00007 0.00000 0.01188 0.01186 -2.99336 D64 -0.11155 0.00011 0.00000 0.01082 0.01082 -0.10073 D65 1.12499 0.00011 0.00000 0.05465 0.05443 1.17941 D66 -1.05189 0.00014 0.00000 0.05508 0.05502 -0.99687 D67 -3.05662 0.00006 0.00000 0.05813 0.05788 -2.99874 D68 -0.66767 0.00005 0.00000 0.07018 0.07020 -0.59748 D69 -2.84455 0.00008 0.00000 0.07061 0.07079 -2.77376 D70 1.43390 0.00000 0.00000 0.07366 0.07365 1.50755 D71 2.92322 -0.00004 0.00000 0.04974 0.04967 2.97289 D72 0.74634 -0.00001 0.00000 0.05016 0.05027 0.79661 D73 -1.25839 -0.00009 0.00000 0.05322 0.05312 -1.20527 D74 0.16018 -0.00012 0.00000 -0.09809 -0.09815 0.06203 D75 2.33416 -0.00008 0.00000 -0.10124 -0.10141 2.23275 D76 -1.92578 -0.00012 0.00000 -0.10439 -0.10435 -2.03013 D77 -1.99950 -0.00013 0.00000 -0.10289 -0.10276 -2.10226 D78 0.17449 -0.00009 0.00000 -0.10604 -0.10603 0.06846 D79 2.19773 -0.00013 0.00000 -0.10920 -0.10897 2.08876 D80 2.26924 -0.00011 0.00000 -0.10517 -0.10528 2.16396 D81 -1.83996 -0.00006 0.00000 -0.10831 -0.10854 -1.94850 D82 0.18328 -0.00010 0.00000 -0.11147 -0.11148 0.07180 Item Value Threshold Converged? Maximum Force 0.003532 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.192461 0.001800 NO RMS Displacement 0.040732 0.001200 NO Predicted change in Energy=-2.636184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578712 -0.017405 0.173718 2 6 0 -0.710528 -0.678579 -0.880507 3 6 0 -0.723074 0.704939 -0.859604 4 1 0 -2.881538 -0.039760 1.224232 5 1 0 -0.379797 -1.315325 -1.689840 6 1 0 -0.400535 1.377468 -1.642346 7 1 0 -3.464510 -0.005837 -0.486018 8 8 0 -1.782542 1.135144 -0.065990 9 8 0 -1.775874 -1.151904 -0.115897 10 6 0 0.796913 0.709789 1.529927 11 6 0 1.125776 1.369779 0.360437 12 6 0 1.090815 -1.363124 0.354471 13 6 0 0.772956 -0.701325 1.526856 14 1 0 0.342110 1.255231 2.352994 15 1 0 0.293565 -1.234748 2.343731 16 6 0 2.108655 0.771294 -0.624403 17 1 0 1.899513 1.141881 -1.637262 18 1 0 3.112171 1.146623 -0.381018 19 6 0 2.122873 -0.785340 -0.592178 20 1 0 1.990143 -1.199567 -1.600376 21 1 0 3.112718 -1.129713 -0.262177 22 1 0 0.941249 -2.440258 0.299257 23 1 0 1.001983 2.450586 0.311465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244694 0.000000 3 C 2.243419 1.383733 0.000000 4 H 1.093519 3.090518 3.091264 0.000000 5 H 3.161118 1.081595 2.211017 4.046923 0.000000 6 H 3.160413 2.214458 1.081208 4.047367 2.693291 7 H 1.104547 2.862276 2.856614 1.807198 3.560815 8 O 1.421167 2.258815 1.391895 2.062248 3.257204 9 O 1.419688 1.394141 2.260389 2.062838 2.110222 10 C 3.709846 3.163880 2.832003 3.766467 3.981536 11 C 3.960098 3.017901 2.312739 4.334917 3.698671 12 C 3.912679 2.288801 3.006835 4.276372 2.518768 13 C 3.678642 2.827833 3.148154 3.726201 3.471738 14 H 3.860058 3.911930 3.429026 3.652808 4.844936 15 H 3.800113 3.422461 3.880373 3.572471 4.090183 16 C 4.819798 3.180490 2.842255 5.383055 3.417825 17 H 4.967705 3.270943 2.770133 5.695864 3.351996 18 H 5.835138 4.265428 3.890146 6.317347 4.468561 19 C 4.825062 2.850034 3.223641 5.375812 2.783721 20 H 5.041761 2.843108 3.396680 5.749508 2.374452 21 H 5.815463 3.899111 4.293736 6.271245 3.777610 22 H 4.275056 2.687699 3.742352 4.607783 2.639535 23 H 4.351014 3.761006 2.719284 4.702839 4.482925 6 7 8 9 10 6 H 0.000000 7 H 3.555077 0.000000 8 O 2.110346 2.075399 0.000000 9 O 3.258731 2.074115 2.287603 0.000000 10 C 3.455864 4.768216 3.062918 3.576852 0.000000 11 C 2.518100 4.866163 2.948764 3.873675 1.382550 12 C 3.704356 4.826970 3.830707 2.912691 2.401051 13 C 3.967657 4.742519 3.527088 3.065647 1.411321 14 H 4.065612 4.913313 3.221809 4.046675 1.087101 15 H 4.816041 4.862184 3.966531 3.215464 2.167223 16 C 2.774832 5.628788 3.947864 4.364268 2.523012 17 H 2.312087 5.604942 4.003307 4.591784 3.381349 18 H 3.739431 6.677719 4.904854 5.408004 3.033637 19 C 3.485424 5.642495 4.383765 3.944799 2.914946 20 H 3.515424 5.693859 4.694504 4.048313 3.855935 21 H 4.531420 6.676312 5.397374 4.890831 3.458086 22 H 4.488345 5.094485 4.509540 3.035616 3.384993 23 H 2.633632 5.159414 3.102650 4.569142 2.134731 11 12 13 14 15 11 C 0.000000 12 C 2.733133 0.000000 13 C 2.403016 1.383292 0.000000 14 H 2.144186 3.377933 2.167081 0.000000 15 H 3.377807 2.146914 1.087032 2.490468 0.000000 16 C 1.514643 2.559284 2.929268 3.495678 4.016039 17 H 2.154393 3.300916 3.831211 4.284915 4.906703 18 H 2.131975 3.305398 3.539325 3.893565 4.586907 19 C 2.558557 1.514967 2.513889 4.001134 3.488250 20 H 3.345662 2.158002 3.392546 4.936717 4.293669 21 H 3.253159 2.126695 2.976347 4.494813 3.840496 22 H 3.814993 1.088869 2.135231 4.270063 2.460208 23 H 1.088976 3.814987 3.385878 2.456042 4.267744 16 17 18 19 20 16 C 0.000000 17 H 1.098617 0.000000 18 H 1.098705 1.746056 0.000000 19 C 1.557032 2.203695 2.180775 0.000000 20 H 2.202467 2.343491 2.872349 1.098028 0.000000 21 H 2.180178 2.919394 2.279436 1.098766 1.748093 22 H 3.539781 4.183312 4.247516 2.220281 2.499620 23 H 2.218241 2.513127 2.575412 3.541776 4.237359 21 22 23 21 H 0.000000 22 H 2.597694 0.000000 23 H 4.195570 4.891237 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 2.587906 0.000197 0.205083 2 6 0 0.752849 0.690642 -0.887852 3 6 0 0.758079 -0.693074 -0.892204 4 1 0 2.861651 0.001638 1.263782 5 1 0 0.447743 1.343904 -1.694082 6 1 0 0.454055 -1.349379 -1.695848 7 1 0 3.491554 -0.004021 -0.430075 8 8 0 1.793075 -1.143462 -0.077767 9 8 0 1.798920 1.144120 -0.085529 10 6 0 -0.827454 -0.733611 1.454003 11 6 0 -1.127038 -1.370246 0.263882 12 6 0 -1.078625 1.362078 0.309431 13 6 0 -0.796555 0.677173 1.477693 14 1 0 -0.398261 -1.296504 2.279069 15 1 0 -0.337362 1.192928 2.317204 16 6 0 -2.079364 -0.748512 -0.736451 17 1 0 -1.844080 -1.101564 -1.749839 18 1 0 -3.091044 -1.122845 -0.527817 19 6 0 -2.086892 0.807322 -0.675845 20 1 0 -1.924300 1.239265 -1.672165 21 1 0 -3.083803 1.150896 -0.366954 22 1 0 -0.922349 2.439225 0.278294 23 1 0 -1.007197 -2.450623 0.198360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545193 0.9994623 0.9276824 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2274978009 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.015168 0.000185 -0.003600 Ang= 1.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490558245 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.000033269 0.000223466 -0.000070624 2 6 -0.000074643 0.000211461 -0.000019390 3 6 0.000049556 -0.000141334 0.000141609 4 1 0.000029206 -0.000023714 0.000001142 5 1 0.000014901 -0.000014906 0.000021486 6 1 -0.000014672 -0.000027864 -0.000037393 7 1 -0.000036121 0.000061526 0.000028142 8 8 -0.000113840 -0.000112363 -0.000128265 9 8 0.000087113 -0.000176918 0.000041127 10 6 0.000124697 0.000093352 0.000001630 11 6 -0.000084845 -0.000165707 -0.000049873 12 6 0.000078614 0.000096384 0.000128083 13 6 -0.000029289 -0.000075857 -0.000078167 14 1 0.000005269 0.000003251 -0.000001477 15 1 0.000019613 -0.000010443 0.000007444 16 6 -0.000029686 0.000195214 -0.000000742 17 1 0.000098852 0.000079069 0.000005071 18 1 -0.000021828 0.000010040 0.000067266 19 6 -0.000018995 -0.000125060 0.000084310 20 1 -0.000089705 -0.000004383 0.000019934 21 1 0.000000693 -0.000089409 -0.000110734 22 1 0.000008896 0.000004040 -0.000043931 23 1 -0.000037055 -0.000009845 -0.000006646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223466 RMS 0.000082048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182561 RMS 0.000038099 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00071 0.00200 0.00346 0.00485 Eigenvalues --- 0.01345 0.01460 0.01494 0.01622 0.02282 Eigenvalues --- 0.02447 0.02534 0.02896 0.03179 0.03548 Eigenvalues --- 0.03638 0.04080 0.04362 0.04686 0.05168 Eigenvalues --- 0.05196 0.05481 0.06904 0.07206 0.07480 Eigenvalues --- 0.07506 0.07964 0.08524 0.09084 0.09608 Eigenvalues --- 0.10034 0.10379 0.10661 0.11152 0.11810 Eigenvalues --- 0.11869 0.12680 0.14568 0.18621 0.18977 Eigenvalues --- 0.23649 0.25503 0.25794 0.25885 0.28662 Eigenvalues --- 0.29334 0.29886 0.30416 0.31510 0.31912 Eigenvalues --- 0.32008 0.32793 0.34017 0.35270 0.35274 Eigenvalues --- 0.35973 0.36067 0.38111 0.38794 0.39406 Eigenvalues --- 0.41544 0.41597 0.43841 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.57394 0.55857 0.17142 -0.16725 -0.15140 D29 R5 D61 D9 D41 1 0.14633 -0.12124 -0.11824 0.11649 0.11515 RFO step: Lambda0=2.059775514D-08 Lambda=-5.38777685D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02155569 RMS(Int)= 0.00027511 Iteration 2 RMS(Cart)= 0.00034367 RMS(Int)= 0.00007645 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06645 -0.00001 0.00000 0.00020 0.00020 2.06665 R2 2.08729 0.00001 0.00000 -0.00006 -0.00006 2.08723 R3 2.68562 -0.00018 0.00000 -0.00278 -0.00275 2.68287 R4 2.68282 0.00012 0.00000 0.00363 0.00368 2.68650 R5 2.61488 -0.00012 0.00000 -0.00138 -0.00145 2.61342 R6 2.04392 0.00000 0.00000 -0.00047 -0.00047 2.04345 R7 2.63454 0.00002 0.00000 -0.00265 -0.00265 2.63189 R8 4.32521 0.00002 0.00000 0.02578 0.02577 4.35098 R9 2.04319 0.00001 0.00000 0.00046 0.00046 2.04365 R10 2.63030 -0.00006 0.00000 0.00133 0.00130 2.63160 R11 4.37044 0.00002 0.00000 -0.02415 -0.02415 4.34629 R12 2.61264 -0.00005 0.00000 0.00035 0.00038 2.61302 R13 2.66701 0.00005 0.00000 0.00039 0.00045 2.66746 R14 2.05432 0.00000 0.00000 -0.00005 -0.00005 2.05428 R15 2.86226 -0.00008 0.00000 -0.00027 -0.00028 2.86198 R16 2.05787 0.00000 0.00000 -0.00004 -0.00004 2.05783 R17 2.61404 -0.00008 0.00000 -0.00150 -0.00148 2.61257 R18 2.86287 -0.00008 0.00000 -0.00091 -0.00092 2.86195 R19 2.05766 0.00000 0.00000 0.00006 0.00006 2.05773 R20 2.05419 0.00000 0.00000 0.00012 0.00012 2.05431 R21 2.07609 0.00000 0.00000 -0.00048 -0.00048 2.07561 R22 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 R23 2.94236 0.00015 0.00000 0.00217 0.00214 2.94450 R24 2.07497 -0.00001 0.00000 0.00048 0.00048 2.07545 R25 2.07637 0.00000 0.00000 -0.00007 -0.00007 2.07629 A1 1.93043 -0.00001 0.00000 -0.00084 -0.00084 1.92959 A2 1.91108 0.00001 0.00000 0.00183 0.00183 1.91291 A3 1.91372 -0.00004 0.00000 -0.00274 -0.00274 1.91098 A4 1.91775 -0.00003 0.00000 0.00006 0.00007 1.91782 A5 1.91775 0.00007 0.00000 0.00089 0.00091 1.91866 A6 1.87220 0.00000 0.00000 0.00084 0.00082 1.87302 A7 2.21767 0.00000 0.00000 0.00326 0.00317 2.22084 A8 1.90101 0.00002 0.00000 0.00157 0.00157 1.90257 A9 1.87342 0.00002 0.00000 -0.00521 -0.00538 1.86804 A10 2.03106 -0.00001 0.00000 0.00153 0.00155 2.03260 A11 1.55782 -0.00003 0.00000 -0.01284 -0.01277 1.54505 A12 1.77618 -0.00001 0.00000 0.00809 0.00820 1.78438 A13 2.22469 0.00000 0.00000 -0.00465 -0.00473 2.21995 A14 1.90133 0.00002 0.00000 0.00011 0.00009 1.90142 A15 1.86309 -0.00001 0.00000 0.00569 0.00555 1.86864 A16 2.03486 -0.00003 0.00000 -0.00288 -0.00289 2.03198 A17 1.53541 0.00002 0.00000 0.01098 0.01106 1.54647 A18 1.79145 0.00002 0.00000 -0.00396 -0.00386 1.78758 A19 1.84620 0.00004 0.00000 0.00259 0.00248 1.84868 A20 1.84700 -0.00008 0.00000 0.00000 -0.00007 1.84694 A21 2.07088 -0.00001 0.00000 -0.00205 -0.00213 2.06875 A22 2.09491 0.00000 0.00000 0.00157 0.00161 2.09651 A23 2.09003 0.00000 0.00000 0.00022 0.00026 2.09029 A24 1.68993 0.00003 0.00000 0.00989 0.00994 1.69987 A25 1.63300 0.00000 0.00000 0.00994 0.00991 1.64291 A26 1.74235 -0.00001 0.00000 -0.00565 -0.00563 1.73672 A27 2.11267 0.00003 0.00000 -0.00562 -0.00584 2.10683 A28 2.07692 0.00000 0.00000 -0.00048 -0.00046 2.07646 A29 2.02272 -0.00003 0.00000 0.00027 0.00035 2.02307 A30 1.70457 0.00002 0.00000 -0.00534 -0.00528 1.69929 A31 1.65583 -0.00003 0.00000 -0.01161 -0.01165 1.64417 A32 1.73189 -0.00001 0.00000 0.00269 0.00271 1.73460 A33 2.09864 0.00003 0.00000 0.00715 0.00698 2.10562 A34 2.07679 0.00001 0.00000 0.00075 0.00075 2.07755 A35 2.02546 -0.00004 0.00000 -0.00175 -0.00170 2.02377 A36 2.06724 -0.00001 0.00000 0.00154 0.00146 2.06869 A37 2.09035 0.00001 0.00000 0.00004 0.00008 2.09043 A38 2.09840 0.00000 0.00000 -0.00146 -0.00142 2.09698 A39 1.92052 -0.00001 0.00000 0.00170 0.00185 1.92237 A40 1.88986 0.00000 0.00000 -0.00355 -0.00342 1.88644 A41 1.96871 -0.00004 0.00000 0.00034 -0.00009 1.96862 A42 1.83679 -0.00002 0.00000 0.00097 0.00090 1.83770 A43 1.93698 0.00004 0.00000 0.00012 0.00024 1.93722 A44 1.90562 0.00004 0.00000 0.00033 0.00047 1.90609 A45 1.96926 -0.00001 0.00000 0.00023 -0.00020 1.96906 A46 1.92572 -0.00002 0.00000 -0.00309 -0.00295 1.92277 A47 1.88232 -0.00001 0.00000 0.00316 0.00329 1.88560 A48 1.93590 0.00002 0.00000 0.00074 0.00085 1.93675 A49 1.90475 0.00005 0.00000 0.00135 0.00148 1.90623 A50 1.84048 -0.00002 0.00000 -0.00242 -0.00249 1.83800 D1 2.38790 -0.00004 0.00000 -0.01941 -0.01941 2.36849 D2 -1.77175 -0.00007 0.00000 -0.01924 -0.01923 -1.79098 D3 0.31234 0.00000 0.00000 -0.01764 -0.01761 0.29473 D4 -2.37677 0.00001 0.00000 0.00740 0.00740 -2.36937 D5 1.78119 0.00000 0.00000 0.00963 0.00962 1.79081 D6 -0.30291 0.00000 0.00000 0.00856 0.00855 -0.29436 D7 -0.00696 0.00002 0.00000 0.01262 0.01262 0.00566 D8 2.59741 -0.00002 0.00000 -0.00296 -0.00291 2.59450 D9 -1.76286 0.00001 0.00000 -0.00474 -0.00466 -1.76753 D10 -2.58866 0.00001 0.00000 0.00008 0.00004 -2.58862 D11 0.01571 -0.00003 0.00000 -0.01550 -0.01549 0.00022 D12 1.93862 0.00000 0.00000 -0.01728 -0.01724 1.92138 D13 1.78439 0.00000 0.00000 -0.00746 -0.00753 1.77685 D14 -1.89443 -0.00004 0.00000 -0.02304 -0.02306 -1.91749 D15 0.02848 -0.00001 0.00000 -0.02482 -0.02482 0.00366 D16 0.17868 0.00001 0.00000 0.00389 0.00391 0.18260 D17 -2.47019 -0.00001 0.00000 -0.00776 -0.00773 -2.47792 D18 2.15360 0.00004 0.00000 0.00237 0.00227 2.15587 D19 0.97231 0.00001 0.00000 0.02089 0.02085 0.99316 D20 -1.14712 -0.00002 0.00000 0.01696 0.01699 -1.13012 D21 3.08684 0.00003 0.00000 0.02092 0.02089 3.10773 D22 -3.06188 0.00001 0.00000 0.01815 0.01817 -3.04371 D23 1.10187 -0.00002 0.00000 0.01422 0.01431 1.11619 D24 -0.94735 0.00002 0.00000 0.01817 0.01821 -0.92914 D25 -1.02314 -0.00001 0.00000 0.01754 0.01755 -1.00560 D26 3.14061 -0.00005 0.00000 0.01361 0.01369 -3.12888 D27 1.09138 0.00000 0.00000 0.01757 0.01759 1.10897 D28 -0.20325 0.00001 0.00000 0.01997 0.01996 -0.18328 D29 2.46684 -0.00002 0.00000 0.00555 0.00554 2.47238 D30 -2.17377 0.00000 0.00000 0.01536 0.01548 -2.15829 D31 -1.02124 0.00002 0.00000 0.02183 0.02187 -0.99938 D32 1.10566 0.00005 0.00000 0.01936 0.01934 1.12500 D33 -3.13452 0.00001 0.00000 0.02100 0.02102 -3.11350 D34 3.01606 0.00002 0.00000 0.02174 0.02172 3.03778 D35 -1.14022 0.00005 0.00000 0.01927 0.01920 -1.12103 D36 0.90278 0.00002 0.00000 0.02090 0.02088 0.92366 D37 0.97731 0.00004 0.00000 0.02243 0.02241 0.99972 D38 3.10422 0.00007 0.00000 0.01996 0.01988 3.12410 D39 -1.13596 0.00004 0.00000 0.02159 0.02156 -1.11441 D40 1.14596 -0.00002 0.00000 0.00481 0.00476 1.15073 D41 -0.57048 -0.00004 0.00000 -0.01199 -0.01192 -0.58240 D42 2.98281 -0.00001 0.00000 0.00404 0.00406 2.98687 D43 -1.74585 0.00000 0.00000 0.00596 0.00590 -1.73994 D44 2.82090 -0.00003 0.00000 -0.01084 -0.01078 2.81012 D45 0.09100 0.00001 0.00000 0.00519 0.00520 0.09620 D46 0.00907 0.00001 0.00000 -0.00576 -0.00576 0.00330 D47 -2.88474 0.00001 0.00000 -0.00609 -0.00610 -2.89084 D48 2.90159 -0.00001 0.00000 -0.00671 -0.00670 2.89489 D49 0.00779 -0.00001 0.00000 -0.00704 -0.00704 0.00075 D50 0.92693 0.00002 0.00000 0.02918 0.02919 0.95612 D51 2.92585 -0.00001 0.00000 0.02928 0.02935 2.95520 D52 -1.24640 0.00001 0.00000 0.02747 0.02754 -1.21886 D53 2.67514 0.00007 0.00000 0.04608 0.04602 2.72116 D54 -1.60913 0.00003 0.00000 0.04618 0.04618 -1.56295 D55 0.50181 0.00005 0.00000 0.04437 0.04436 0.54617 D56 -0.86606 0.00004 0.00000 0.03040 0.03038 -0.83568 D57 1.13287 0.00001 0.00000 0.03050 0.03054 1.16341 D58 -3.03938 0.00002 0.00000 0.02869 0.02872 -3.01066 D59 -1.15996 0.00002 0.00000 0.00711 0.00715 -1.15280 D60 1.73267 0.00002 0.00000 0.00766 0.00772 1.74039 D61 0.58944 0.00001 0.00000 -0.00818 -0.00826 0.58118 D62 -2.80112 0.00001 0.00000 -0.00763 -0.00770 -2.80882 D63 -2.99336 0.00002 0.00000 0.00697 0.00696 -2.98640 D64 -0.10073 0.00001 0.00000 0.00753 0.00752 -0.09321 D65 1.17941 0.00002 0.00000 0.02926 0.02919 1.20860 D66 -0.99687 0.00003 0.00000 0.03049 0.03047 -0.96640 D67 -2.99874 0.00007 0.00000 0.03324 0.03316 -2.96559 D68 -0.59748 0.00000 0.00000 0.04116 0.04118 -0.55630 D69 -2.77376 0.00001 0.00000 0.04240 0.04246 -2.73130 D70 1.50755 0.00005 0.00000 0.04514 0.04515 1.55270 D71 2.97289 -0.00001 0.00000 0.02592 0.02589 2.99878 D72 0.79661 -0.00001 0.00000 0.02715 0.02718 0.82378 D73 -1.20527 0.00003 0.00000 0.02989 0.02986 -1.17540 D74 0.06203 -0.00004 0.00000 -0.05480 -0.05480 0.00723 D75 2.23275 -0.00006 0.00000 -0.05813 -0.05818 2.17457 D76 -2.03013 -0.00004 0.00000 -0.05986 -0.05983 -2.08996 D77 -2.10226 -0.00002 0.00000 -0.05740 -0.05734 -2.15960 D78 0.06846 -0.00004 0.00000 -0.06073 -0.06073 0.00773 D79 2.08876 -0.00003 0.00000 -0.06245 -0.06238 2.02638 D80 2.16396 -0.00004 0.00000 -0.05884 -0.05886 2.10511 D81 -1.94850 -0.00006 0.00000 -0.06217 -0.06224 -2.01074 D82 0.07180 -0.00005 0.00000 -0.06389 -0.06389 0.00791 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.099845 0.001800 NO RMS Displacement 0.021561 0.001200 NO Predicted change in Energy=-2.876218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578444 -0.000732 0.173496 2 6 0 -0.716067 -0.689336 -0.874256 3 6 0 -0.716389 0.693624 -0.870627 4 1 0 -2.871475 -0.004719 1.227123 5 1 0 -0.384522 -1.341626 -1.670440 6 1 0 -0.389400 1.349544 -1.665854 7 1 0 -3.470888 0.001696 -0.477268 8 8 0 -1.781944 1.143415 -0.095017 9 8 0 -1.781274 -1.145262 -0.101480 10 6 0 0.786516 0.705887 1.529718 11 6 0 1.108098 1.365764 0.357903 12 6 0 1.106523 -1.366495 0.358970 13 6 0 0.783727 -0.705669 1.529632 14 1 0 0.321322 1.246423 2.350177 15 1 0 0.315817 -1.244609 2.349621 16 6 0 2.113866 0.777914 -0.609855 17 1 0 1.938009 1.167935 -1.621468 18 1 0 3.111412 1.142223 -0.328182 19 6 0 2.116841 -0.780238 -0.604983 20 1 0 1.950286 -1.176728 -1.615566 21 1 0 3.113467 -1.139101 -0.313169 22 1 0 0.966596 -2.445025 0.305077 23 1 0 0.972256 2.444963 0.305920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245085 0.000000 3 C 2.244899 1.382965 0.000000 4 H 1.093624 3.087115 3.087497 0.000000 5 H 3.164078 1.081348 2.211804 4.045754 0.000000 6 H 3.162019 2.211418 1.081452 4.045249 2.691178 7 H 1.104516 2.867780 2.867187 1.806734 3.571250 8 O 1.419713 2.258823 1.392584 2.062364 3.257326 9 O 1.421633 1.392737 2.259882 2.062659 2.109765 10 C 3.696161 3.159667 2.832054 3.738640 3.975506 11 C 3.935977 3.011516 2.299959 4.297763 3.697574 12 C 3.934296 2.302438 3.013138 4.293319 2.518400 13 C 3.693269 2.833430 3.157469 3.734079 3.465503 14 H 3.834316 3.901320 3.428703 3.608401 4.833381 15 H 3.828773 3.430233 3.897717 3.599467 4.081762 16 C 4.820551 3.198633 2.843493 5.370348 3.443724 17 H 4.998603 3.324441 2.799029 5.711456 3.419715 18 H 5.825160 4.278130 3.891985 6.287240 4.493631 19 C 4.822796 2.847129 3.204688 5.370414 2.776180 20 H 5.009303 2.810077 3.341304 5.718730 2.341268 21 H 5.824996 3.896464 4.282223 6.283220 3.757543 22 H 4.308038 2.702707 3.750445 4.640695 2.635466 23 H 4.313518 3.750611 2.702401 4.650143 4.481640 6 7 8 9 10 6 H 0.000000 7 H 3.567211 0.000000 8 O 2.109311 2.074167 0.000000 9 O 3.257089 2.076421 2.288686 0.000000 10 C 3.465365 4.759135 3.070535 3.561054 0.000000 11 C 2.517609 4.850289 2.933755 3.855484 1.382752 12 C 3.703317 4.850147 3.853439 2.932631 2.401629 13 C 3.976337 4.757075 3.555456 3.071319 1.411558 14 H 4.079737 4.891282 3.226966 4.018916 1.087077 15 H 4.832287 4.887097 4.009928 3.227315 2.167541 16 C 2.776371 5.639998 3.946643 4.373691 2.518892 17 H 2.334906 5.650263 4.021033 4.636196 3.386650 18 H 3.753402 6.682043 4.898908 5.405771 3.007877 19 C 3.455816 5.643620 4.377332 3.947412 2.921520 20 H 3.443648 5.663350 4.650234 4.027156 3.845961 21 H 4.504795 6.684465 5.405785 4.899320 3.494984 22 H 4.485760 5.127355 4.537780 3.066833 3.385324 23 H 2.634756 5.130737 3.072522 4.542864 2.134612 11 12 13 14 15 11 C 0.000000 12 C 2.732260 0.000000 13 C 2.401874 1.382511 0.000000 14 H 2.145323 3.377689 2.167435 0.000000 15 H 3.377676 2.145406 1.087097 2.491038 0.000000 16 C 1.514495 2.559658 2.923644 3.492063 4.010247 17 H 2.155412 3.322174 3.843461 4.288799 4.921527 18 H 2.129307 3.284117 3.504896 3.868988 4.547851 19 C 2.559304 1.514479 2.517804 4.008018 3.491277 20 H 3.326880 2.155630 3.387481 4.924663 4.289383 21 H 3.278138 2.128686 3.001911 4.536541 3.863733 22 H 3.813781 1.088903 2.135025 4.269144 2.458591 23 H 1.088956 3.814191 3.385188 2.457479 4.268556 16 17 18 19 20 16 C 0.000000 17 H 1.098364 0.000000 18 H 1.098707 1.746459 0.000000 19 C 1.558162 2.204677 2.182119 0.000000 20 H 2.204278 2.344703 2.895360 1.098282 0.000000 21 H 2.182239 2.900993 2.281374 1.098727 1.746608 22 H 3.541280 4.208170 4.227245 2.218736 2.503017 23 H 2.218326 2.505654 2.583642 3.541432 4.214891 21 22 23 21 H 0.000000 22 H 2.587802 0.000000 23 H 4.220613 4.889991 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 2.586741 0.000755 0.210322 2 6 0 0.755845 0.689936 -0.891157 3 6 0 0.756214 -0.693026 -0.888501 4 1 0 2.848717 0.004018 1.272100 5 1 0 0.447741 1.342763 -1.696268 6 1 0 0.452781 -1.348408 -1.693448 7 1 0 3.497902 -0.001130 -0.413967 8 8 0 1.798593 -1.143273 -0.082267 9 8 0 1.797859 1.145408 -0.087123 10 6 0 -0.816501 -0.707133 1.466685 11 6 0 -1.103474 -1.366205 0.285468 12 6 0 -1.102234 1.366053 0.288517 13 6 0 -0.813867 0.704422 1.467681 14 1 0 -0.375531 -1.248211 2.300061 15 1 0 -0.370289 1.242821 2.301434 16 6 0 -2.080467 -0.777757 -0.710979 17 1 0 -1.874948 -1.167042 -1.717270 18 1 0 -3.085810 -1.142356 -0.458968 19 6 0 -2.083757 0.780391 -0.705092 20 1 0 -1.887654 1.177616 -1.710069 21 1 0 -3.088558 1.138956 -0.442404 22 1 0 -0.960906 2.444633 0.239520 23 1 0 -0.966045 -2.445355 0.236729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526835 0.9987916 0.9273419 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1035375858 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007758 0.000449 -0.002333 Ang= 0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583420 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.000027070 -0.000604444 0.000112171 2 6 0.000060888 -0.000406277 0.000027786 3 6 -0.000016561 0.000184290 -0.000204723 4 1 -0.000032654 0.000061983 0.000003849 5 1 -0.000054974 -0.000021466 -0.000014630 6 1 0.000060958 0.000020149 0.000052842 7 1 0.000056869 -0.000145496 -0.000028767 8 8 0.000167773 0.000386082 0.000148881 9 8 -0.000216808 0.000500236 -0.000055482 10 6 -0.000109232 -0.000122396 0.000023053 11 6 0.000060122 0.000216996 0.000036863 12 6 -0.000008404 -0.000143953 -0.000128359 13 6 -0.000009110 0.000119040 0.000099150 14 1 -0.000002316 -0.000002037 0.000004424 15 1 -0.000015659 0.000014389 -0.000005658 16 6 0.000047894 -0.000234847 -0.000026871 17 1 -0.000003801 -0.000064275 -0.000023414 18 1 0.000011724 -0.000065490 0.000043124 19 6 -0.000000393 0.000195589 -0.000104910 20 1 -0.000012247 0.000046339 -0.000028912 21 1 0.000029681 0.000077497 0.000023147 22 1 0.000036611 -0.000014128 0.000062015 23 1 -0.000023290 0.000002221 -0.000015579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604444 RMS 0.000144530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424271 RMS 0.000067425 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 0.00064 0.00128 0.00393 0.00456 Eigenvalues --- 0.01344 0.01459 0.01493 0.01621 0.02284 Eigenvalues --- 0.02448 0.02535 0.02877 0.03175 0.03541 Eigenvalues --- 0.03638 0.04079 0.04362 0.04693 0.05171 Eigenvalues --- 0.05200 0.05476 0.06894 0.07201 0.07474 Eigenvalues --- 0.07506 0.07966 0.08522 0.09091 0.09603 Eigenvalues --- 0.10145 0.10383 0.10661 0.11266 0.11807 Eigenvalues --- 0.11869 0.12689 0.14571 0.18649 0.19009 Eigenvalues --- 0.24031 0.25507 0.25846 0.25895 0.28662 Eigenvalues --- 0.29385 0.29888 0.30417 0.31511 0.31915 Eigenvalues --- 0.32042 0.32800 0.34023 0.35270 0.35274 Eigenvalues --- 0.35973 0.36068 0.38144 0.38794 0.39436 Eigenvalues --- 0.41548 0.41628 0.43845 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.57295 -0.56004 -0.17089 0.16649 0.15324 D29 R5 D61 D9 D41 1 -0.14932 0.12159 0.11849 -0.11676 -0.11551 RFO step: Lambda0=2.679338758D-08 Lambda=-6.53897683D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00316946 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06665 0.00001 0.00000 -0.00007 -0.00007 2.06658 R2 2.08723 -0.00003 0.00000 -0.00002 -0.00002 2.08721 R3 2.68287 0.00042 0.00000 0.00180 0.00180 2.68467 R4 2.68650 -0.00037 0.00000 -0.00222 -0.00222 2.68428 R5 2.61342 0.00022 0.00000 0.00089 0.00089 2.61431 R6 2.04345 0.00001 0.00000 0.00011 0.00011 2.04356 R7 2.63189 -0.00006 0.00000 0.00020 0.00020 2.63209 R8 4.35098 0.00000 0.00000 -0.00327 -0.00327 4.34771 R9 2.04365 -0.00001 0.00000 -0.00013 -0.00013 2.04352 R10 2.63160 0.00015 0.00000 0.00043 0.00043 2.63203 R11 4.34629 -0.00003 0.00000 0.00353 0.00353 4.34982 R12 2.61302 0.00007 0.00000 -0.00001 -0.00001 2.61301 R13 2.66746 -0.00006 0.00000 -0.00021 -0.00021 2.66725 R14 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R15 2.86198 0.00012 0.00000 0.00025 0.00025 2.86223 R16 2.05783 0.00001 0.00000 -0.00006 -0.00006 2.05777 R17 2.61257 0.00013 0.00000 0.00055 0.00055 2.61312 R18 2.86195 0.00011 0.00000 0.00032 0.00032 2.86227 R19 2.05773 0.00001 0.00000 0.00005 0.00005 2.05778 R20 2.05431 0.00000 0.00000 -0.00003 -0.00003 2.05428 R21 2.07561 0.00000 0.00000 -0.00008 -0.00008 2.07553 R22 2.07626 0.00000 0.00000 0.00004 0.00004 2.07629 R23 2.94450 -0.00020 0.00000 -0.00096 -0.00096 2.94354 R24 2.07545 0.00001 0.00000 0.00008 0.00008 2.07553 R25 2.07629 0.00001 0.00000 -0.00001 -0.00001 2.07629 A1 1.92959 0.00001 0.00000 0.00039 0.00039 1.92998 A2 1.91291 -0.00004 0.00000 -0.00082 -0.00082 1.91209 A3 1.91098 0.00007 0.00000 0.00134 0.00134 1.91232 A4 1.91782 0.00010 0.00000 0.00015 0.00015 1.91797 A5 1.91866 -0.00016 0.00000 -0.00077 -0.00077 1.91788 A6 1.87302 0.00002 0.00000 -0.00031 -0.00031 1.87271 A7 2.22084 0.00002 0.00000 -0.00006 -0.00007 2.22077 A8 1.90257 -0.00005 0.00000 -0.00101 -0.00101 1.90156 A9 1.86804 -0.00004 0.00000 0.00056 0.00055 1.86859 A10 2.03260 0.00002 0.00000 -0.00016 -0.00016 2.03244 A11 1.54505 0.00003 0.00000 0.00100 0.00100 1.54605 A12 1.78438 0.00005 0.00000 0.00082 0.00083 1.78520 A13 2.21995 0.00000 0.00000 0.00128 0.00127 2.22123 A14 1.90142 -0.00002 0.00000 0.00024 0.00024 1.90166 A15 1.86864 0.00002 0.00000 -0.00053 -0.00053 1.86811 A16 2.03198 0.00004 0.00000 0.00062 0.00062 2.03259 A17 1.54647 -0.00002 0.00000 -0.00111 -0.00111 1.54537 A18 1.78758 -0.00002 0.00000 -0.00246 -0.00245 1.78513 A19 1.84868 -0.00013 0.00000 -0.00127 -0.00128 1.84740 A20 1.84694 0.00019 0.00000 0.00067 0.00066 1.84760 A21 2.06875 0.00001 0.00000 0.00022 0.00022 2.06896 A22 2.09651 0.00000 0.00000 0.00018 0.00018 2.09669 A23 2.09029 0.00000 0.00000 -0.00004 -0.00004 2.09025 A24 1.69987 -0.00002 0.00000 -0.00148 -0.00147 1.69840 A25 1.64291 0.00000 0.00000 0.00073 0.00073 1.64364 A26 1.73672 0.00000 0.00000 -0.00062 -0.00062 1.73610 A27 2.10683 -0.00004 0.00000 -0.00070 -0.00070 2.10613 A28 2.07646 0.00001 0.00000 0.00062 0.00062 2.07708 A29 2.02307 0.00005 0.00000 0.00065 0.00065 2.02372 A30 1.69929 -0.00002 0.00000 -0.00037 -0.00037 1.69892 A31 1.64417 0.00002 0.00000 -0.00019 -0.00019 1.64398 A32 1.73460 0.00001 0.00000 0.00154 0.00154 1.73614 A33 2.10562 -0.00004 0.00000 0.00034 0.00034 2.10596 A34 2.07755 -0.00001 0.00000 -0.00066 -0.00066 2.07688 A35 2.02377 0.00005 0.00000 -0.00005 -0.00005 2.02371 A36 2.06869 0.00002 0.00000 0.00022 0.00022 2.06891 A37 2.09043 -0.00002 0.00000 -0.00019 -0.00018 2.09025 A38 2.09698 0.00000 0.00000 -0.00029 -0.00029 2.09669 A39 1.92237 0.00002 0.00000 0.00040 0.00040 1.92277 A40 1.88644 -0.00001 0.00000 -0.00048 -0.00048 1.88596 A41 1.96862 0.00007 0.00000 0.00060 0.00060 1.96922 A42 1.83770 0.00004 0.00000 0.00054 0.00054 1.83823 A43 1.93722 -0.00006 0.00000 -0.00054 -0.00054 1.93668 A44 1.90609 -0.00005 0.00000 -0.00054 -0.00053 1.90555 A45 1.96906 0.00002 0.00000 0.00010 0.00009 1.96915 A46 1.92277 0.00002 0.00000 0.00002 0.00002 1.92280 A47 1.88560 0.00002 0.00000 0.00034 0.00035 1.88595 A48 1.93675 -0.00002 0.00000 -0.00009 -0.00009 1.93667 A49 1.90623 -0.00007 0.00000 -0.00067 -0.00066 1.90556 A50 1.83800 0.00003 0.00000 0.00031 0.00031 1.83830 D1 2.36849 0.00006 0.00000 0.00571 0.00570 2.37420 D2 -1.79098 0.00011 0.00000 0.00576 0.00576 -1.78522 D3 0.29473 -0.00002 0.00000 0.00473 0.00473 0.29946 D4 -2.36937 -0.00001 0.00000 -0.00433 -0.00433 -2.37369 D5 1.79081 0.00003 0.00000 -0.00518 -0.00518 1.78563 D6 -0.29436 -0.00001 0.00000 -0.00474 -0.00474 -0.29910 D7 0.00566 -0.00003 0.00000 -0.00642 -0.00642 -0.00076 D8 2.59450 0.00001 0.00000 -0.00212 -0.00212 2.59238 D9 -1.76753 -0.00002 0.00000 -0.00509 -0.00509 -1.77262 D10 -2.58862 -0.00001 0.00000 -0.00388 -0.00388 -2.59250 D11 0.00022 0.00003 0.00000 0.00041 0.00041 0.00063 D12 1.92138 0.00000 0.00000 -0.00256 -0.00255 1.91882 D13 1.77685 -0.00003 0.00000 -0.00464 -0.00464 1.77221 D14 -1.91749 0.00002 0.00000 -0.00035 -0.00035 -1.91784 D15 0.00366 -0.00001 0.00000 -0.00331 -0.00331 0.00035 D16 0.18260 0.00001 0.00000 0.00276 0.00277 0.18536 D17 -2.47792 0.00002 0.00000 0.00492 0.00492 -2.47300 D18 2.15587 -0.00004 0.00000 0.00339 0.00339 2.15926 D19 0.99316 0.00000 0.00000 0.00296 0.00296 0.99612 D20 -1.13012 0.00004 0.00000 0.00271 0.00271 -1.12741 D21 3.10773 -0.00002 0.00000 0.00255 0.00255 3.11028 D22 -3.04371 0.00002 0.00000 0.00338 0.00338 -3.04033 D23 1.11619 0.00006 0.00000 0.00313 0.00313 1.11932 D24 -0.92914 0.00000 0.00000 0.00297 0.00297 -0.92617 D25 -1.00560 0.00005 0.00000 0.00351 0.00351 -1.00209 D26 -3.12888 0.00009 0.00000 0.00326 0.00326 -3.12562 D27 1.10897 0.00003 0.00000 0.00310 0.00310 1.11208 D28 -0.18328 0.00002 0.00000 -0.00304 -0.00304 -0.18632 D29 2.47238 0.00005 0.00000 0.00099 0.00099 2.47337 D30 -2.15829 0.00002 0.00000 -0.00139 -0.00139 -2.15967 D31 -0.99938 0.00000 0.00000 0.00261 0.00261 -0.99677 D32 1.12500 -0.00005 0.00000 0.00180 0.00180 1.12680 D33 -3.11350 0.00000 0.00000 0.00253 0.00253 -3.11098 D34 3.03778 0.00000 0.00000 0.00178 0.00178 3.03956 D35 -1.12103 -0.00005 0.00000 0.00096 0.00096 -1.12006 D36 0.92366 0.00000 0.00000 0.00169 0.00169 0.92535 D37 0.99972 -0.00003 0.00000 0.00161 0.00161 1.00133 D38 3.12410 -0.00008 0.00000 0.00079 0.00079 3.12489 D39 -1.11441 -0.00003 0.00000 0.00152 0.00152 -1.11288 D40 1.15073 0.00003 0.00000 0.00151 0.00150 1.15223 D41 -0.58240 0.00005 0.00000 0.00171 0.00172 -0.58068 D42 2.98687 0.00001 0.00000 0.00005 0.00005 2.98692 D43 -1.73994 0.00000 0.00000 -0.00007 -0.00007 -1.74001 D44 2.81012 0.00003 0.00000 0.00014 0.00014 2.81026 D45 0.09620 -0.00001 0.00000 -0.00152 -0.00152 0.09468 D46 0.00330 -0.00002 0.00000 -0.00352 -0.00352 -0.00021 D47 -2.89084 -0.00002 0.00000 -0.00231 -0.00231 -2.89315 D48 2.89489 0.00001 0.00000 -0.00192 -0.00192 2.89297 D49 0.00075 0.00000 0.00000 -0.00071 -0.00071 0.00004 D50 0.95612 -0.00001 0.00000 0.00532 0.00532 0.96144 D51 2.95520 0.00004 0.00000 0.00590 0.00590 2.96111 D52 -1.21886 0.00001 0.00000 0.00528 0.00528 -1.21358 D53 2.72116 -0.00004 0.00000 0.00390 0.00390 2.72506 D54 -1.56295 0.00001 0.00000 0.00449 0.00449 -1.55846 D55 0.54617 -0.00002 0.00000 0.00386 0.00386 0.55004 D56 -0.83568 -0.00001 0.00000 0.00552 0.00552 -0.83015 D57 1.16341 0.00004 0.00000 0.00610 0.00611 1.16951 D58 -3.01066 0.00001 0.00000 0.00548 0.00548 -3.00518 D59 -1.15280 -0.00002 0.00000 0.00048 0.00048 -1.15232 D60 1.74039 -0.00002 0.00000 -0.00071 -0.00071 1.73967 D61 0.58118 -0.00002 0.00000 0.00010 0.00010 0.58128 D62 -2.80882 -0.00002 0.00000 -0.00109 -0.00109 -2.80991 D63 -2.98640 -0.00002 0.00000 -0.00091 -0.00091 -2.98731 D64 -0.09321 -0.00002 0.00000 -0.00211 -0.00211 -0.09532 D65 1.20860 0.00002 0.00000 0.00485 0.00485 1.21345 D66 -0.96640 0.00001 0.00000 0.00488 0.00488 -0.96152 D67 -2.96559 -0.00005 0.00000 0.00431 0.00431 -2.96127 D68 -0.55630 0.00004 0.00000 0.00534 0.00534 -0.55096 D69 -2.73130 0.00003 0.00000 0.00537 0.00537 -2.72593 D70 1.55270 -0.00003 0.00000 0.00480 0.00480 1.55750 D71 2.99878 0.00005 0.00000 0.00648 0.00648 3.00526 D72 0.82378 0.00004 0.00000 0.00650 0.00650 0.83029 D73 -1.17540 -0.00001 0.00000 0.00594 0.00594 -1.16947 D74 0.00723 -0.00001 0.00000 -0.00672 -0.00672 0.00052 D75 2.17457 0.00002 0.00000 -0.00668 -0.00668 2.16789 D76 -2.08996 0.00000 0.00000 -0.00675 -0.00675 -2.09672 D77 -2.15960 -0.00003 0.00000 -0.00728 -0.00728 -2.16688 D78 0.00773 0.00000 0.00000 -0.00724 -0.00724 0.00049 D79 2.02638 -0.00002 0.00000 -0.00732 -0.00732 2.01907 D80 2.10511 -0.00001 0.00000 -0.00731 -0.00731 2.09780 D81 -2.01074 0.00002 0.00000 -0.00727 -0.00727 -2.01801 D82 0.00791 0.00000 0.00000 -0.00734 -0.00734 0.00057 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.013569 0.001800 NO RMS Displacement 0.003169 0.001200 NO Predicted change in Energy=-3.256405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578717 -0.000338 0.173742 2 6 0 -0.716409 -0.691700 -0.871681 3 6 0 -0.716752 0.691733 -0.871764 4 1 0 -2.875416 -0.000453 1.226310 5 1 0 -0.388007 -1.346099 -1.667516 6 1 0 -0.388194 1.346578 -1.667137 7 1 0 -3.468615 -0.000296 -0.480483 8 8 0 -1.780938 1.143979 -0.095295 9 8 0 -1.780918 -1.144269 -0.095787 10 6 0 0.785174 0.706037 1.529167 11 6 0 1.108175 1.366580 0.358125 12 6 0 1.107263 -1.366227 0.358153 13 6 0 0.784820 -0.705409 1.529260 14 1 0 0.318526 1.245839 2.349290 15 1 0 0.317872 -1.244871 2.349434 16 6 0 2.115707 0.778643 -0.607949 17 1 0 1.944458 1.171430 -1.619239 18 1 0 3.113108 1.139536 -0.321336 19 6 0 2.115497 -0.779012 -0.607661 20 1 0 1.944635 -1.172114 -1.618893 21 1 0 3.112631 -1.140078 -0.320350 22 1 0 0.969631 -2.445153 0.305772 23 1 0 0.970801 2.445513 0.305311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244790 0.000000 3 C 2.244763 1.383433 0.000000 4 H 1.093586 3.088802 3.088829 0.000000 5 H 3.162359 1.081406 2.212251 4.046257 0.000000 6 H 3.162500 2.212476 1.081383 4.046331 2.692677 7 H 1.104504 2.864562 2.864395 1.806938 3.565163 8 O 1.420667 2.259583 1.392811 2.062583 3.257703 9 O 1.420460 1.392842 2.259534 2.062567 2.109803 10 C 3.694849 3.157926 2.832042 3.740424 3.975726 11 C 3.936449 3.012979 2.301826 4.300177 3.701406 12 C 3.935240 2.300709 3.012463 4.298927 2.517851 13 C 3.694312 2.831677 3.157791 3.739796 3.464878 14 H 3.831447 3.898693 3.428415 3.607713 4.832397 15 H 3.830500 3.428020 3.898333 3.606533 4.079755 16 C 4.822393 3.201928 2.846046 5.374273 3.450477 17 H 5.004691 3.333213 2.805507 5.718535 3.432299 18 H 5.825915 4.280363 3.895039 6.289452 4.499821 19 C 4.822092 2.845526 3.202261 5.373901 2.777122 20 H 5.004729 2.805401 3.333933 5.718467 2.339626 21 H 5.825339 3.894426 4.280627 6.288689 3.756563 22 H 4.311070 2.702541 3.751072 4.648477 2.635330 23 H 4.312606 3.751546 2.703532 4.650201 4.484945 6 7 8 9 10 6 H 0.000000 7 H 3.565279 0.000000 8 O 2.109850 2.075088 0.000000 9 O 3.257781 2.074846 2.288249 0.000000 10 C 3.464599 4.757344 3.068486 3.556535 0.000000 11 C 2.518175 4.849600 2.932936 3.854511 1.382746 12 C 3.701013 4.848478 3.853370 2.932050 2.401936 13 C 3.975369 4.756886 3.555634 3.068614 1.411447 14 H 4.079373 4.889060 3.223992 4.012317 1.087082 15 H 4.831870 4.888239 4.011024 3.223996 2.167314 16 C 2.777399 5.639827 3.947167 4.375339 2.518503 17 H 2.339709 5.654297 4.025138 4.643468 3.387181 18 H 3.756748 6.681588 4.899265 5.405380 3.005255 19 C 3.450954 5.639582 4.375228 3.946831 2.922527 20 H 3.433398 5.654415 4.643870 4.024968 3.844748 21 H 4.500341 6.681134 5.405052 4.898701 3.499416 22 H 4.484783 5.127724 4.539643 3.069050 3.385368 23 H 2.635351 5.129119 3.070267 4.540856 2.134961 11 12 13 14 15 11 C 0.000000 12 C 2.732808 0.000000 13 C 2.401927 1.382802 0.000000 14 H 2.145429 3.377813 2.167314 0.000000 15 H 3.377805 2.145475 1.087081 2.490709 0.000000 16 C 1.514626 2.559449 2.922556 3.491905 4.009106 17 H 2.155788 3.324256 3.844519 4.289338 4.922871 18 H 2.129078 3.280849 3.499922 3.866941 4.542219 19 C 2.559493 1.514646 2.518441 4.009075 3.491832 20 H 3.324640 2.155825 3.387307 4.923130 4.289437 21 H 3.280474 2.129087 3.004779 4.541652 3.866446 22 H 3.814609 1.088929 2.134897 4.268878 2.458052 23 H 1.088925 3.814549 3.385403 2.458156 4.268921 16 17 18 19 20 16 C 0.000000 17 H 1.098324 0.000000 18 H 1.098726 1.746800 0.000000 19 C 1.557655 2.203808 2.181293 0.000000 20 H 2.203798 2.343544 2.897018 1.098323 0.000000 21 H 2.181298 2.897380 2.279615 1.098724 1.746842 22 H 3.541361 4.211369 4.223477 2.218872 2.505114 23 H 2.218854 2.505033 2.586067 3.541386 4.211667 21 22 23 21 H 0.000000 22 H 2.586058 0.000000 23 H 4.223193 4.890666 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 2.587280 -0.000189 0.208431 2 6 0 0.755841 0.692000 -0.889653 3 6 0 0.755963 -0.691433 -0.890395 4 1 0 2.853661 -0.000630 1.269078 5 1 0 0.450511 1.346838 -1.694265 6 1 0 0.450251 -1.345839 -1.695182 7 1 0 3.495580 -0.000074 -0.419994 8 8 0 1.797362 -1.144238 -0.083935 9 8 0 1.797726 1.144011 -0.083321 10 6 0 -0.814226 -0.706622 1.466454 11 6 0 -1.103605 -1.366548 0.286308 12 6 0 -1.102253 1.366259 0.287684 13 6 0 -0.813647 0.704824 1.467239 14 1 0 -0.371385 -1.246898 2.299366 15 1 0 -0.370333 1.243810 2.300732 16 6 0 -2.082913 -0.777972 -0.707988 17 1 0 -1.882786 -1.170305 -1.714138 18 1 0 -3.088184 -1.138827 -0.450281 19 6 0 -2.082459 0.779683 -0.706941 20 1 0 -1.882594 1.173239 -1.712665 21 1 0 -3.087367 1.140787 -0.448179 22 1 0 -0.963000 2.445185 0.239795 23 1 0 -0.964947 -2.445480 0.236936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531765 0.9989360 0.9273595 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1215477254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000176 0.000110 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586477 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000020850 0.000060534 -0.000019248 2 6 -0.000030470 0.000087481 -0.000037598 3 6 -0.000012105 -0.000059992 0.000027174 4 1 -0.000002359 -0.000004310 0.000001806 5 1 -0.000003436 0.000002252 0.000001616 6 1 -0.000007623 -0.000009998 -0.000007148 7 1 -0.000004679 0.000013858 -0.000000272 8 8 -0.000005411 -0.000049794 -0.000002390 9 8 0.000041029 -0.000041083 0.000034070 10 6 0.000007122 0.000015505 -0.000013061 11 6 -0.000004945 -0.000004628 0.000004218 12 6 0.000013958 -0.000001019 0.000030746 13 6 -0.000005069 -0.000016205 -0.000019417 14 1 -0.000002683 -0.000000258 -0.000002753 15 1 -0.000001430 0.000000815 -0.000001787 16 6 -0.000000174 0.000007385 0.000000579 17 1 -0.000001984 0.000001829 0.000000086 18 1 -0.000000828 0.000004489 -0.000004686 19 6 -0.000005970 -0.000001840 0.000005702 20 1 -0.000000046 -0.000000723 0.000001730 21 1 -0.000003918 -0.000005481 -0.000004370 22 1 0.000001395 0.000000899 -0.000005233 23 1 0.000008772 0.000000284 0.000010237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087481 RMS 0.000020598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062498 RMS 0.000009352 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03828 0.00029 0.00209 0.00403 0.00499 Eigenvalues --- 0.01342 0.01459 0.01492 0.01617 0.02311 Eigenvalues --- 0.02447 0.02537 0.02847 0.03181 0.03540 Eigenvalues --- 0.03637 0.04079 0.04361 0.04700 0.05143 Eigenvalues --- 0.05201 0.05469 0.06579 0.07200 0.07457 Eigenvalues --- 0.07505 0.07966 0.08522 0.09051 0.09576 Eigenvalues --- 0.10180 0.10422 0.10661 0.11308 0.11808 Eigenvalues --- 0.11870 0.12694 0.14571 0.18653 0.18976 Eigenvalues --- 0.24094 0.25496 0.25824 0.25895 0.28661 Eigenvalues --- 0.29393 0.29888 0.30417 0.31511 0.31912 Eigenvalues --- 0.32001 0.32800 0.34017 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38073 0.38794 0.39382 Eigenvalues --- 0.41548 0.41600 0.43846 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 0.56526 0.56510 0.17184 -0.17171 0.15312 D17 R5 D41 D61 D13 1 -0.15230 -0.12088 0.11627 -0.11622 -0.11610 RFO step: Lambda0=1.284597802D-08 Lambda=-2.75472717D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161677 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06658 0.00000 0.00000 -0.00004 -0.00004 2.06653 R2 2.08721 0.00000 0.00000 0.00006 0.00006 2.08727 R3 2.68467 -0.00006 0.00000 -0.00056 -0.00056 2.68412 R4 2.68428 0.00003 0.00000 0.00034 0.00034 2.68462 R5 2.61431 -0.00006 0.00000 -0.00014 -0.00014 2.61417 R6 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04354 R7 2.63209 0.00000 0.00000 0.00001 0.00001 2.63210 R8 4.34771 0.00001 0.00000 0.00191 0.00191 4.34962 R9 2.04352 0.00000 0.00000 0.00005 0.00005 2.04357 R10 2.63203 -0.00003 0.00000 0.00021 0.00021 2.63224 R11 4.34982 0.00001 0.00000 -0.00252 -0.00252 4.34731 R12 2.61301 -0.00002 0.00000 0.00006 0.00006 2.61307 R13 2.66725 0.00001 0.00000 0.00001 0.00001 2.66726 R14 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R15 2.86223 -0.00001 0.00000 0.00001 0.00001 2.86224 R16 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R17 2.61312 -0.00002 0.00000 -0.00013 -0.00013 2.61299 R18 2.86227 -0.00001 0.00000 -0.00005 -0.00005 2.86222 R19 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R20 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R21 2.07553 0.00000 0.00000 -0.00003 -0.00003 2.07550 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94354 0.00001 0.00000 0.00002 0.00002 2.94356 R24 2.07553 0.00000 0.00000 0.00002 0.00002 2.07555 R25 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 A1 1.92998 0.00000 0.00000 0.00007 0.00007 1.93006 A2 1.91209 0.00000 0.00000 0.00025 0.00025 1.91234 A3 1.91232 0.00000 0.00000 -0.00025 -0.00025 1.91208 A4 1.91797 -0.00001 0.00000 -0.00005 -0.00005 1.91792 A5 1.91788 0.00001 0.00000 0.00011 0.00011 1.91799 A6 1.87271 0.00000 0.00000 -0.00014 -0.00014 1.87256 A7 2.22077 0.00000 0.00000 0.00033 0.00033 2.22111 A8 1.90156 0.00001 0.00000 0.00000 0.00000 1.90157 A9 1.86859 0.00000 0.00000 -0.00047 -0.00047 1.86812 A10 2.03244 0.00000 0.00000 0.00028 0.00028 2.03272 A11 1.54605 0.00000 0.00000 -0.00060 -0.00060 1.54545 A12 1.78520 -0.00002 0.00000 0.00000 0.00000 1.78521 A13 2.22123 -0.00001 0.00000 -0.00049 -0.00049 2.22073 A14 1.90166 0.00001 0.00000 -0.00014 -0.00014 1.90152 A15 1.86811 0.00001 0.00000 0.00055 0.00055 1.86866 A16 2.03259 0.00000 0.00000 0.00002 0.00002 2.03261 A17 1.54537 0.00001 0.00000 0.00118 0.00118 1.54655 A18 1.78513 -0.00001 0.00000 -0.00074 -0.00074 1.78439 A19 1.84740 0.00001 0.00000 -0.00021 -0.00021 1.84719 A20 1.84760 -0.00003 0.00000 -0.00059 -0.00059 1.84701 A21 2.06896 0.00000 0.00000 -0.00009 -0.00009 2.06887 A22 2.09669 0.00000 0.00000 0.00006 0.00006 2.09675 A23 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A24 1.69840 -0.00001 0.00000 0.00046 0.00046 1.69886 A25 1.64364 0.00000 0.00000 0.00080 0.00080 1.64444 A26 1.73610 0.00001 0.00000 -0.00007 -0.00007 1.73603 A27 2.10613 0.00000 0.00000 -0.00040 -0.00040 2.10574 A28 2.07708 0.00000 0.00000 -0.00014 -0.00014 2.07693 A29 2.02372 0.00000 0.00000 0.00005 0.00005 2.02376 A30 1.69892 -0.00001 0.00000 -0.00083 -0.00083 1.69809 A31 1.64398 0.00000 0.00000 -0.00057 -0.00057 1.64341 A32 1.73614 0.00000 0.00000 0.00042 0.00042 1.73656 A33 2.10596 0.00000 0.00000 0.00044 0.00044 2.10639 A34 2.07688 0.00000 0.00000 0.00011 0.00011 2.07699 A35 2.02371 0.00000 0.00000 -0.00013 -0.00013 2.02359 A36 2.06891 0.00000 0.00000 0.00010 0.00010 2.06901 A37 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 A38 2.09669 0.00000 0.00000 -0.00008 -0.00008 2.09661 A39 1.92277 0.00000 0.00000 0.00008 0.00008 1.92285 A40 1.88596 0.00000 0.00000 -0.00015 -0.00015 1.88581 A41 1.96922 -0.00001 0.00000 -0.00004 -0.00005 1.96917 A42 1.83823 0.00000 0.00000 0.00010 0.00010 1.83833 A43 1.93668 0.00000 0.00000 -0.00005 -0.00005 1.93663 A44 1.90555 0.00000 0.00000 0.00008 0.00008 1.90563 A45 1.96915 0.00000 0.00000 0.00004 0.00004 1.96919 A46 1.92280 0.00000 0.00000 -0.00018 -0.00018 1.92262 A47 1.88595 0.00000 0.00000 0.00016 0.00016 1.88611 A48 1.93667 0.00000 0.00000 0.00004 0.00004 1.93671 A49 1.90556 0.00001 0.00000 0.00008 0.00008 1.90564 A50 1.83830 0.00000 0.00000 -0.00015 -0.00015 1.83815 D1 2.37420 0.00000 0.00000 0.00232 0.00232 2.37651 D2 -1.78522 -0.00001 0.00000 0.00254 0.00254 -1.78268 D3 0.29946 0.00000 0.00000 0.00256 0.00256 0.30201 D4 -2.37369 -0.00001 0.00000 -0.00345 -0.00345 -2.37714 D5 1.78563 -0.00001 0.00000 -0.00345 -0.00345 1.78218 D6 -0.29910 -0.00001 0.00000 -0.00337 -0.00337 -0.30247 D7 -0.00076 0.00000 0.00000 0.00101 0.00101 0.00026 D8 2.59238 0.00000 0.00000 -0.00016 -0.00016 2.59222 D9 -1.77262 -0.00001 0.00000 -0.00080 -0.00080 -1.77342 D10 -2.59250 -0.00001 0.00000 -0.00026 -0.00026 -2.59276 D11 0.00063 -0.00001 0.00000 -0.00143 -0.00143 -0.00080 D12 1.91882 -0.00002 0.00000 -0.00207 -0.00207 1.91675 D13 1.77221 0.00001 0.00000 -0.00003 -0.00004 1.77218 D14 -1.91784 0.00001 0.00000 -0.00120 -0.00121 -1.91904 D15 0.00035 0.00000 0.00000 -0.00185 -0.00185 -0.00150 D16 0.18536 0.00001 0.00000 0.00290 0.00290 0.18827 D17 -2.47300 0.00000 0.00000 0.00176 0.00176 -2.47124 D18 2.15926 0.00001 0.00000 0.00238 0.00237 2.16163 D19 0.99612 0.00000 0.00000 0.00169 0.00169 0.99781 D20 -1.12741 0.00000 0.00000 0.00149 0.00149 -1.12592 D21 3.11028 0.00000 0.00000 0.00168 0.00168 3.11197 D22 -3.04033 0.00000 0.00000 0.00172 0.00172 -3.03862 D23 1.11932 0.00000 0.00000 0.00152 0.00152 1.12084 D24 -0.92617 0.00000 0.00000 0.00171 0.00171 -0.92446 D25 -1.00209 0.00000 0.00000 0.00187 0.00187 -1.00022 D26 -3.12562 0.00000 0.00000 0.00167 0.00167 -3.12395 D27 1.11208 0.00000 0.00000 0.00186 0.00186 1.11394 D28 -0.18632 0.00000 0.00000 -0.00073 -0.00073 -0.18706 D29 2.47337 0.00000 0.00000 -0.00194 -0.00194 2.47143 D30 -2.15967 0.00000 0.00000 -0.00096 -0.00096 -2.16063 D31 -0.99677 0.00000 0.00000 0.00157 0.00157 -0.99520 D32 1.12680 0.00000 0.00000 0.00139 0.00139 1.12819 D33 -3.11098 0.00000 0.00000 0.00161 0.00161 -3.10937 D34 3.03956 0.00000 0.00000 0.00154 0.00153 3.04109 D35 -1.12006 0.00000 0.00000 0.00136 0.00136 -1.11870 D36 0.92535 0.00000 0.00000 0.00158 0.00158 0.92693 D37 1.00133 0.00000 0.00000 0.00130 0.00130 1.00263 D38 3.12489 0.00001 0.00000 0.00113 0.00113 3.12602 D39 -1.11288 0.00000 0.00000 0.00134 0.00134 -1.11154 D40 1.15223 0.00000 0.00000 0.00044 0.00044 1.15267 D41 -0.58068 0.00000 0.00000 -0.00070 -0.00070 -0.58138 D42 2.98692 0.00000 0.00000 0.00060 0.00060 2.98752 D43 -1.74001 0.00000 0.00000 0.00062 0.00062 -1.73939 D44 2.81026 0.00000 0.00000 -0.00052 -0.00052 2.80974 D45 0.09468 0.00000 0.00000 0.00078 0.00078 0.09545 D46 -0.00021 0.00000 0.00000 -0.00022 -0.00022 -0.00043 D47 -2.89315 0.00000 0.00000 -0.00025 -0.00025 -2.89340 D48 2.89297 0.00000 0.00000 -0.00038 -0.00038 2.89259 D49 0.00004 0.00000 0.00000 -0.00042 -0.00042 -0.00038 D50 0.96144 0.00001 0.00000 0.00166 0.00166 0.96310 D51 2.96111 0.00000 0.00000 0.00174 0.00174 2.96284 D52 -1.21358 0.00001 0.00000 0.00170 0.00171 -1.21188 D53 2.72506 0.00000 0.00000 0.00262 0.00262 2.72768 D54 -1.55846 0.00000 0.00000 0.00270 0.00270 -1.55576 D55 0.55004 0.00000 0.00000 0.00267 0.00267 0.55270 D56 -0.83015 0.00000 0.00000 0.00132 0.00132 -0.82883 D57 1.16951 -0.00001 0.00000 0.00140 0.00140 1.17091 D58 -3.00518 0.00000 0.00000 0.00136 0.00136 -3.00381 D59 -1.15232 0.00000 0.00000 0.00030 0.00030 -1.15201 D60 1.73967 0.00000 0.00000 0.00034 0.00034 1.74002 D61 0.58128 0.00000 0.00000 -0.00079 -0.00079 0.58049 D62 -2.80991 0.00000 0.00000 -0.00075 -0.00075 -2.81066 D63 -2.98731 0.00000 0.00000 0.00028 0.00028 -2.98703 D64 -0.09532 0.00000 0.00000 0.00032 0.00032 -0.09500 D65 1.21345 -0.00001 0.00000 0.00151 0.00151 1.21496 D66 -0.96152 -0.00001 0.00000 0.00156 0.00156 -0.95996 D67 -2.96127 0.00000 0.00000 0.00175 0.00175 -2.95953 D68 -0.55096 0.00000 0.00000 0.00276 0.00276 -0.54820 D69 -2.72593 0.00000 0.00000 0.00281 0.00281 -2.72312 D70 1.55750 0.00001 0.00000 0.00299 0.00299 1.56050 D71 3.00526 0.00000 0.00000 0.00167 0.00167 3.00693 D72 0.83029 0.00000 0.00000 0.00172 0.00172 0.83201 D73 -1.16947 0.00000 0.00000 0.00190 0.00190 -1.16756 D74 0.00052 0.00000 0.00000 -0.00344 -0.00344 -0.00292 D75 2.16789 0.00000 0.00000 -0.00361 -0.00361 2.16428 D76 -2.09672 0.00000 0.00000 -0.00373 -0.00373 -2.10044 D77 -2.16688 0.00000 0.00000 -0.00347 -0.00347 -2.17035 D78 0.00049 0.00000 0.00000 -0.00364 -0.00364 -0.00315 D79 2.01907 0.00000 0.00000 -0.00375 -0.00375 2.01531 D80 2.09780 0.00000 0.00000 -0.00360 -0.00360 2.09420 D81 -2.01801 0.00000 0.00000 -0.00377 -0.00377 -2.02179 D82 0.00057 0.00000 0.00000 -0.00389 -0.00389 -0.00332 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006754 0.001800 NO RMS Displacement 0.001617 0.001200 NO Predicted change in Energy=-1.313532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578931 0.001115 0.173415 2 6 0 -0.716998 -0.692426 -0.870469 3 6 0 -0.716288 0.690932 -0.871673 4 1 0 -2.877977 0.002333 1.225294 5 1 0 -0.389332 -1.347996 -1.665623 6 1 0 -0.388057 1.344472 -1.668290 7 1 0 -3.467342 0.000590 -0.482882 8 8 0 -1.780238 1.144473 -0.095439 9 8 0 -1.780722 -1.143561 -0.092653 10 6 0 0.784726 0.705558 1.529079 11 6 0 1.107036 1.366206 0.357868 12 6 0 1.108748 -1.366603 0.358372 13 6 0 0.785891 -0.705893 1.529346 14 1 0 0.317366 1.244945 2.349060 15 1 0 0.319732 -1.245737 2.349714 16 6 0 2.115932 0.779087 -0.607290 17 1 0 1.946394 1.172949 -1.618431 18 1 0 3.112910 1.139474 -0.318585 19 6 0 2.115290 -0.778578 -0.608674 20 1 0 1.942241 -1.170593 -1.619968 21 1 0 3.112915 -1.140309 -0.323924 22 1 0 0.972028 -2.445648 0.306064 23 1 0 0.969008 2.445060 0.305162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244434 0.000000 3 C 2.244436 1.383358 0.000000 4 H 1.093563 3.089456 3.089391 0.000000 5 H 3.161725 1.081392 2.212348 4.046498 0.000000 6 H 3.161711 2.212165 1.081411 4.046464 2.692470 7 H 1.104535 2.862670 2.862870 1.806991 3.562542 8 O 1.420373 2.259501 1.392920 2.062487 3.257683 9 O 1.420638 1.392849 2.259481 2.062529 2.109976 10 C 3.694354 3.157113 2.831408 3.741952 3.975125 11 C 3.934952 3.012288 2.300495 4.300338 3.701422 12 C 3.937492 2.301720 3.012843 4.303431 2.518163 13 C 3.696003 2.831602 3.157936 3.744057 3.464286 14 H 3.830024 3.897266 3.427608 3.607929 4.831196 15 H 3.833166 3.427906 3.898892 3.612111 4.078745 16 C 4.822497 3.203140 2.845899 5.375950 3.452666 17 H 5.006243 3.336575 2.807110 5.721160 3.437006 18 H 5.825374 4.281195 3.894850 6.290261 4.501969 19 C 4.822374 2.845666 3.201010 5.376428 2.777501 20 H 5.003011 2.803917 3.330615 5.718897 2.338758 21 H 5.826431 3.894553 4.279751 6.292575 3.756198 22 H 4.314343 2.703854 3.751747 4.654045 2.635467 23 H 4.310231 3.750806 2.702246 4.648962 4.485127 6 7 8 9 10 6 H 0.000000 7 H 3.562753 0.000000 8 O 2.109983 2.074825 0.000000 9 O 3.257677 2.075101 2.288035 0.000000 10 C 3.465083 4.756579 3.067693 3.553981 0.000000 11 C 2.518152 4.847339 2.931041 3.852408 1.382778 12 C 3.701042 4.849487 3.854567 2.932953 2.401957 13 C 3.975806 4.757959 3.556515 3.067562 1.411452 14 H 4.080028 4.887978 3.222672 4.008603 1.087076 15 H 4.832649 4.890690 4.012698 3.222965 2.167305 16 C 2.777650 5.638659 3.946598 4.375539 2.518251 17 H 2.341274 5.654417 4.025928 4.646032 3.387440 18 H 3.757725 6.680102 4.898236 5.404714 3.003763 19 C 3.449184 5.638147 4.374548 3.946948 2.922850 20 H 3.429019 5.650506 4.641182 4.024162 3.843993 21 H 4.498695 6.680321 5.405125 4.899100 3.501616 22 H 4.484742 5.129767 4.541490 3.071162 3.385402 23 H 2.635798 5.126172 3.067631 4.538444 2.134900 11 12 13 14 15 11 C 0.000000 12 C 2.732810 0.000000 13 C 2.401893 1.382735 0.000000 14 H 2.145491 3.377768 2.167307 0.000000 15 H 3.377802 2.145366 1.087078 2.490684 0.000000 16 C 1.514632 2.559474 2.922224 3.491686 4.008755 17 H 2.155836 3.325466 3.845168 4.289511 4.923641 18 H 2.128974 3.279536 3.497892 3.865557 4.539922 19 C 2.559469 1.514621 2.518673 4.009411 3.492037 20 H 3.323365 2.155681 3.386927 4.922218 4.289121 21 H 3.281922 2.129183 3.006388 4.544159 3.867987 22 H 3.814596 1.088929 2.134903 4.268828 2.458003 23 H 1.088924 3.814595 3.385361 2.458136 4.268926 16 17 18 19 20 16 C 0.000000 17 H 1.098306 0.000000 18 H 1.098724 1.746849 0.000000 19 C 1.557666 2.203768 2.181358 0.000000 20 H 2.203846 2.343546 2.898357 1.098334 0.000000 21 H 2.181365 2.896150 2.279789 1.098721 1.746747 22 H 3.541419 4.212756 4.222163 2.218764 2.505330 23 H 2.218889 2.504748 2.586491 3.541314 4.210256 21 22 23 21 H 0.000000 22 H 2.585380 0.000000 23 H 4.224567 4.890709 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 2.587673 -0.000065 0.207254 2 6 0 0.756004 0.691690 -0.889992 3 6 0 0.755744 -0.691669 -0.889657 4 1 0 2.856653 -0.000008 1.267221 5 1 0 0.450910 1.346262 -1.694891 6 1 0 0.450520 -1.346208 -1.694558 7 1 0 3.494407 0.000022 -0.423485 8 8 0 1.797300 -1.143988 -0.082939 9 8 0 1.797019 1.144047 -0.082718 10 6 0 -0.813002 -0.704110 1.467406 11 6 0 -1.101641 -1.366174 0.288240 12 6 0 -1.104188 1.366634 0.285615 13 6 0 -0.814598 0.707341 1.466050 14 1 0 -0.369013 -1.242425 2.300967 15 1 0 -0.372145 1.248256 2.298746 16 6 0 -2.082828 -0.780470 -0.705909 17 1 0 -1.884455 -1.175405 -1.711369 18 1 0 -3.087513 -1.140864 -0.445297 19 6 0 -2.082615 0.777194 -0.709030 20 1 0 -1.880964 1.168135 -1.715429 21 1 0 -3.088050 1.138911 -0.453203 22 1 0 -0.966357 2.445664 0.236004 23 1 0 -0.961844 -2.445040 0.240701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534738 0.9990241 0.9273982 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1440447252 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000729 -0.000029 -0.000211 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586456 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000004971 -0.000072767 0.000009246 2 6 -0.000018192 -0.000039116 0.000005087 3 6 -0.000005918 0.000010675 -0.000009393 4 1 0.000003191 0.000003450 0.000003017 5 1 0.000004857 0.000001753 -0.000001012 6 1 -0.000000591 0.000003970 0.000002859 7 1 0.000000865 -0.000015814 0.000001722 8 8 0.000026299 0.000055966 0.000004335 9 8 -0.000014717 0.000051549 -0.000013851 10 6 -0.000004837 -0.000001303 -0.000001239 11 6 0.000014370 0.000002970 0.000015685 12 6 0.000008420 -0.000000410 0.000000410 13 6 0.000001238 0.000003658 0.000001368 14 1 0.000000874 -0.000000211 0.000000173 15 1 -0.000000638 0.000000445 -0.000000631 16 6 -0.000004646 -0.000005817 -0.000004833 17 1 -0.000003741 -0.000001654 -0.000002216 18 1 0.000000329 0.000000101 -0.000004076 19 6 -0.000001017 0.000000118 -0.000005294 20 1 0.000002418 0.000000222 -0.000002465 21 1 0.000001123 0.000002089 0.000002558 22 1 -0.000004718 -0.000000100 0.000002291 23 1 0.000000003 0.000000228 -0.000003742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072767 RMS 0.000015019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055082 RMS 0.000006959 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03819 0.00053 0.00210 0.00392 0.00489 Eigenvalues --- 0.01342 0.01448 0.01492 0.01616 0.02315 Eigenvalues --- 0.02444 0.02538 0.02826 0.03182 0.03537 Eigenvalues --- 0.03634 0.04079 0.04361 0.04703 0.05131 Eigenvalues --- 0.05201 0.05468 0.06424 0.07200 0.07453 Eigenvalues --- 0.07505 0.07967 0.08521 0.09045 0.09568 Eigenvalues --- 0.10198 0.10426 0.10662 0.11339 0.11808 Eigenvalues --- 0.11870 0.12699 0.14571 0.18655 0.18972 Eigenvalues --- 0.24141 0.25494 0.25812 0.25896 0.28658 Eigenvalues --- 0.29397 0.29888 0.30416 0.31511 0.31913 Eigenvalues --- 0.32014 0.32802 0.34014 0.35270 0.35274 Eigenvalues --- 0.35973 0.36067 0.38052 0.38794 0.39369 Eigenvalues --- 0.41548 0.41608 0.43846 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.56704 -0.56171 -0.17326 0.17261 0.15253 D29 R5 D61 D41 D13 1 -0.15243 0.12108 0.11720 -0.11599 0.11486 RFO step: Lambda0=1.321290483D-09 Lambda=-1.73817471D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132232 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06653 0.00000 0.00000 0.00001 0.00001 2.06655 R2 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08726 R3 2.68412 0.00006 0.00000 0.00023 0.00023 2.68435 R4 2.68462 -0.00004 0.00000 -0.00019 -0.00019 2.68442 R5 2.61417 0.00002 0.00000 0.00006 0.00006 2.61423 R6 2.04354 0.00000 0.00000 0.00002 0.00002 2.04355 R7 2.63210 -0.00002 0.00000 0.00003 0.00003 2.63213 R8 4.34962 0.00000 0.00000 -0.00120 -0.00120 4.34842 R9 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04355 R10 2.63224 0.00001 0.00000 -0.00011 -0.00011 2.63213 R11 4.34731 0.00000 0.00000 0.00111 0.00111 4.34841 R12 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61305 R13 2.66726 0.00000 0.00000 -0.00002 -0.00002 2.66724 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R16 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R17 2.61299 0.00000 0.00000 0.00006 0.00006 2.61305 R18 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R19 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07550 0.00000 0.00000 0.00003 0.00003 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R24 2.07555 0.00000 0.00000 -0.00003 -0.00003 2.07552 R25 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 A1 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 A2 1.91234 0.00000 0.00000 -0.00013 -0.00013 1.91221 A3 1.91208 0.00000 0.00000 0.00012 0.00012 1.91220 A4 1.91792 0.00001 0.00000 0.00003 0.00003 1.91795 A5 1.91799 -0.00002 0.00000 -0.00004 -0.00004 1.91794 A6 1.87256 0.00000 0.00000 0.00004 0.00004 1.87260 A7 2.22111 0.00000 0.00000 -0.00019 -0.00019 2.22091 A8 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A9 1.86812 0.00000 0.00000 0.00027 0.00026 1.86838 A10 2.03272 0.00000 0.00000 -0.00009 -0.00009 2.03263 A11 1.54545 0.00000 0.00000 0.00057 0.00057 1.54602 A12 1.78521 0.00000 0.00000 -0.00039 -0.00039 1.78482 A13 2.22073 0.00000 0.00000 0.00016 0.00016 2.22090 A14 1.90152 0.00000 0.00000 0.00002 0.00002 1.90154 A15 1.86866 0.00000 0.00000 -0.00027 -0.00027 1.86838 A16 2.03261 0.00000 0.00000 0.00004 0.00004 2.03265 A17 1.54655 0.00000 0.00000 -0.00056 -0.00056 1.54599 A18 1.78439 0.00000 0.00000 0.00050 0.00050 1.78489 A19 1.84719 -0.00002 0.00000 0.00003 0.00003 1.84722 A20 1.84701 0.00002 0.00000 0.00018 0.00018 1.84719 A21 2.06887 0.00000 0.00000 0.00007 0.00007 2.06894 A22 2.09675 0.00000 0.00000 -0.00008 -0.00008 2.09667 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 1.69886 0.00000 0.00000 -0.00037 -0.00037 1.69849 A25 1.64444 0.00000 0.00000 -0.00057 -0.00057 1.64387 A26 1.73603 0.00000 0.00000 0.00026 0.00026 1.73629 A27 2.10574 0.00000 0.00000 0.00036 0.00036 2.10609 A28 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A29 2.02376 0.00000 0.00000 -0.00009 -0.00009 2.02368 A30 1.69809 0.00000 0.00000 0.00041 0.00041 1.69851 A31 1.64341 0.00000 0.00000 0.00055 0.00055 1.64395 A32 1.73656 0.00000 0.00000 -0.00032 -0.00032 1.73624 A33 2.10639 0.00000 0.00000 -0.00035 -0.00035 2.10604 A34 2.07699 0.00000 0.00000 -0.00003 -0.00003 2.07697 A35 2.02359 0.00000 0.00000 0.00011 0.00011 2.02370 A36 2.06901 0.00000 0.00000 -0.00008 -0.00008 2.06894 A37 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A38 2.09661 0.00000 0.00000 0.00008 0.00008 2.09669 A39 1.92285 0.00000 0.00000 -0.00012 -0.00012 1.92273 A40 1.88581 0.00000 0.00000 0.00017 0.00017 1.88599 A41 1.96917 0.00000 0.00000 0.00001 0.00000 1.96918 A42 1.83833 0.00000 0.00000 -0.00009 -0.00009 1.83824 A43 1.93663 0.00000 0.00000 0.00003 0.00003 1.93666 A44 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A45 1.96919 0.00000 0.00000 0.00000 0.00000 1.96919 A46 1.92262 0.00000 0.00000 0.00014 0.00014 1.92276 A47 1.88611 0.00000 0.00000 -0.00016 -0.00016 1.88595 A48 1.93671 0.00000 0.00000 -0.00004 -0.00004 1.93666 A49 1.90564 0.00000 0.00000 -0.00003 -0.00003 1.90561 A50 1.83815 0.00000 0.00000 0.00011 0.00011 1.83825 D1 2.37651 0.00000 0.00000 -0.00042 -0.00042 2.37609 D2 -1.78268 0.00001 0.00000 -0.00050 -0.00050 -1.78318 D3 0.30201 0.00000 0.00000 -0.00052 -0.00052 0.30150 D4 -2.37714 0.00000 0.00000 0.00107 0.00107 -2.37607 D5 1.78218 0.00001 0.00000 0.00104 0.00104 1.78323 D6 -0.30247 0.00000 0.00000 0.00101 0.00101 -0.30146 D7 0.00026 0.00000 0.00000 -0.00018 -0.00018 0.00008 D8 2.59222 0.00000 0.00000 0.00027 0.00027 2.59249 D9 -1.77342 0.00000 0.00000 0.00072 0.00072 -1.77270 D10 -2.59276 0.00000 0.00000 0.00040 0.00040 -2.59236 D11 -0.00080 0.00000 0.00000 0.00085 0.00085 0.00005 D12 1.91675 0.00000 0.00000 0.00130 0.00130 1.91805 D13 1.77218 0.00000 0.00000 0.00072 0.00072 1.77290 D14 -1.91904 0.00000 0.00000 0.00117 0.00117 -1.91788 D15 -0.00150 0.00000 0.00000 0.00162 0.00162 0.00012 D16 0.18827 0.00000 0.00000 -0.00112 -0.00112 0.18715 D17 -2.47124 0.00000 0.00000 -0.00057 -0.00057 -2.47181 D18 2.16163 0.00000 0.00000 -0.00100 -0.00100 2.16063 D19 0.99781 0.00000 0.00000 -0.00141 -0.00141 0.99640 D20 -1.12592 0.00000 0.00000 -0.00123 -0.00123 -1.12715 D21 3.11197 0.00000 0.00000 -0.00141 -0.00141 3.11056 D22 -3.03862 0.00000 0.00000 -0.00135 -0.00135 -3.03997 D23 1.12084 0.00000 0.00000 -0.00116 -0.00116 1.11968 D24 -0.92446 0.00000 0.00000 -0.00135 -0.00135 -0.92581 D25 -1.00022 0.00000 0.00000 -0.00135 -0.00135 -1.00157 D26 -3.12395 0.00000 0.00000 -0.00116 -0.00116 -3.12511 D27 1.11394 0.00000 0.00000 -0.00134 -0.00134 1.11259 D28 -0.18706 0.00000 0.00000 -0.00018 -0.00018 -0.18724 D29 2.47143 0.00001 0.00000 0.00026 0.00026 2.47169 D30 -2.16063 0.00001 0.00000 -0.00012 -0.00011 -2.16075 D31 -0.99520 0.00000 0.00000 -0.00141 -0.00141 -0.99661 D32 1.12819 0.00000 0.00000 -0.00121 -0.00121 1.12698 D33 -3.10937 0.00000 0.00000 -0.00139 -0.00139 -3.11076 D34 3.04109 0.00000 0.00000 -0.00131 -0.00131 3.03978 D35 -1.11870 0.00000 0.00000 -0.00112 -0.00112 -1.11982 D36 0.92693 0.00000 0.00000 -0.00130 -0.00130 0.92563 D37 1.00263 0.00000 0.00000 -0.00127 -0.00127 1.00136 D38 3.12602 0.00000 0.00000 -0.00107 -0.00107 3.12494 D39 -1.11154 0.00000 0.00000 -0.00125 -0.00125 -1.11279 D40 1.15267 0.00000 0.00000 -0.00037 -0.00037 1.15231 D41 -0.58138 0.00000 0.00000 0.00045 0.00045 -0.58093 D42 2.98752 0.00000 0.00000 -0.00028 -0.00028 2.98724 D43 -1.73939 0.00000 0.00000 -0.00032 -0.00032 -1.73971 D44 2.80974 0.00000 0.00000 0.00050 0.00050 2.81024 D45 0.09545 0.00000 0.00000 -0.00024 -0.00024 0.09522 D46 -0.00043 0.00000 0.00000 0.00051 0.00051 0.00008 D47 -2.89340 0.00000 0.00000 0.00047 0.00047 -2.89293 D48 2.89259 0.00000 0.00000 0.00045 0.00045 2.89304 D49 -0.00038 0.00000 0.00000 0.00041 0.00041 0.00003 D50 0.96310 0.00000 0.00000 -0.00177 -0.00177 0.96133 D51 2.96284 0.00000 0.00000 -0.00184 -0.00184 2.96100 D52 -1.21188 0.00000 0.00000 -0.00173 -0.00173 -1.21361 D53 2.72768 0.00000 0.00000 -0.00249 -0.00249 2.72519 D54 -1.55576 0.00000 0.00000 -0.00256 -0.00256 -1.55833 D55 0.55270 0.00000 0.00000 -0.00245 -0.00245 0.55025 D56 -0.82883 0.00000 0.00000 -0.00176 -0.00176 -0.83059 D57 1.17091 0.00000 0.00000 -0.00183 -0.00183 1.16908 D58 -3.00381 0.00000 0.00000 -0.00171 -0.00171 -3.00552 D59 -1.15201 0.00000 0.00000 -0.00036 -0.00036 -1.15237 D60 1.74002 0.00000 0.00000 -0.00032 -0.00032 1.73969 D61 0.58049 0.00000 0.00000 0.00047 0.00047 0.58096 D62 -2.81066 0.00000 0.00000 0.00050 0.00050 -2.81016 D63 -2.98703 0.00000 0.00000 -0.00022 -0.00022 -2.98725 D64 -0.09500 0.00000 0.00000 -0.00019 -0.00019 -0.09519 D65 1.21496 0.00000 0.00000 -0.00171 -0.00171 1.21326 D66 -0.95996 0.00000 0.00000 -0.00175 -0.00175 -0.96171 D67 -2.95953 0.00000 0.00000 -0.00186 -0.00186 -2.96139 D68 -0.54820 0.00000 0.00000 -0.00246 -0.00246 -0.55066 D69 -2.72312 0.00000 0.00000 -0.00251 -0.00251 -2.72563 D70 1.56050 0.00000 0.00000 -0.00262 -0.00262 1.55788 D71 3.00693 0.00000 0.00000 -0.00177 -0.00177 3.00516 D72 0.83201 0.00000 0.00000 -0.00181 -0.00181 0.83019 D73 -1.16756 0.00000 0.00000 -0.00192 -0.00192 -1.16948 D74 -0.00292 0.00000 0.00000 0.00320 0.00320 0.00028 D75 2.16428 0.00000 0.00000 0.00335 0.00335 2.16762 D76 -2.10044 0.00000 0.00000 0.00343 0.00343 -2.09701 D77 -2.17035 0.00000 0.00000 0.00333 0.00333 -2.16702 D78 -0.00315 0.00000 0.00000 0.00348 0.00348 0.00032 D79 2.01531 0.00000 0.00000 0.00356 0.00356 2.01887 D80 2.09420 0.00000 0.00000 0.00342 0.00342 2.09762 D81 -2.02179 0.00000 0.00000 0.00357 0.00357 -2.01822 D82 -0.00332 0.00000 0.00000 0.00365 0.00365 0.00033 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006020 0.001800 NO RMS Displacement 0.001322 0.001200 NO Predicted change in Energy=-8.624731D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578794 0.000058 0.173564 2 6 0 -0.716601 -0.691678 -0.871238 3 6 0 -0.716582 0.691711 -0.871244 4 1 0 -2.877191 0.000038 1.225634 5 1 0 -0.388557 -1.346233 -1.667086 6 1 0 -0.388580 1.346242 -1.667130 7 1 0 -3.467615 0.000101 -0.482165 8 8 0 -1.780493 1.144060 -0.094369 9 8 0 -1.780560 -1.144026 -0.094423 10 6 0 0.785225 0.705837 1.529128 11 6 0 1.107912 1.366399 0.357983 12 6 0 1.107729 -1.366404 0.358219 13 6 0 0.785084 -0.705603 1.529240 14 1 0 0.318469 1.245568 2.349230 15 1 0 0.318197 -1.245112 2.349414 16 6 0 2.115592 0.778679 -0.608079 17 1 0 1.944207 1.171417 -1.619363 18 1 0 3.112914 1.139810 -0.321503 19 6 0 2.115638 -0.778981 -0.607783 20 1 0 1.944604 -1.172113 -1.618970 21 1 0 3.112891 -1.139932 -0.320738 22 1 0 0.970235 -2.445341 0.305764 23 1 0 0.970606 2.445354 0.305389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244521 0.000000 3 C 2.244513 1.383389 0.000000 4 H 1.093569 3.089255 3.089262 0.000000 5 H 3.161903 1.081401 2.212280 4.046427 0.000000 6 H 3.161867 2.212274 1.081402 4.046422 2.692475 7 H 1.104529 2.863217 2.863196 1.806981 3.563320 8 O 1.420497 2.259497 1.392861 2.062508 3.257681 9 O 1.420536 1.392864 2.259520 2.062531 2.109935 10 C 3.694902 3.157576 2.831503 3.742132 3.975493 11 C 3.936076 3.012559 2.301082 4.301256 3.701175 12 C 3.935958 2.301087 3.012562 4.301065 2.518162 13 C 3.694792 2.831527 3.157500 3.741973 3.464727 14 H 3.831312 3.898167 3.427760 3.609162 4.831988 15 H 3.831100 3.427783 3.898036 3.608848 4.079460 16 C 4.822289 3.201956 2.845704 5.375562 3.450726 17 H 5.004418 3.333273 2.805280 5.719442 3.432583 18 H 5.825776 4.280391 3.894618 6.290793 4.500145 19 C 4.822353 2.845805 3.202158 5.375559 2.777569 20 H 5.004827 2.805696 3.333893 5.719739 2.340144 21 H 5.825735 3.894739 4.280518 6.290619 3.757040 22 H 4.311967 2.702977 3.751239 4.650670 2.635620 23 H 4.312202 3.751278 2.703022 4.651017 4.484876 6 7 8 9 10 6 H 0.000000 7 H 3.563242 0.000000 8 O 2.109948 2.074947 0.000000 9 O 3.257676 2.074976 2.288086 0.000000 10 C 3.464679 4.757101 3.067685 3.555442 0.000000 11 C 2.518130 4.848511 2.932054 3.853592 1.382769 12 C 3.701274 4.848438 3.853452 2.931987 2.401920 13 C 3.975467 4.757017 3.555214 3.067739 1.411441 14 H 4.079363 4.889010 3.222906 4.010925 1.087078 15 H 4.831901 4.888841 4.010576 3.222939 2.167299 16 C 2.777516 5.638638 3.946756 4.375002 2.518499 17 H 2.339816 5.652700 4.024891 4.643340 3.387182 18 H 3.756832 6.680428 4.898678 5.404957 3.005213 19 C 3.451071 5.638746 4.375102 3.946790 2.922511 20 H 3.433391 5.653187 4.643858 4.025156 3.844656 21 H 4.500459 6.680478 5.404912 4.898683 3.499557 22 H 4.484951 5.127917 4.539869 3.069274 3.385376 23 H 2.635577 5.128090 3.069482 4.540089 2.134905 11 12 13 14 15 11 C 0.000000 12 C 2.732803 0.000000 13 C 2.401927 1.382768 0.000000 14 H 2.145434 3.377789 2.167299 0.000000 15 H 3.377785 2.145444 1.087078 2.490679 0.000000 16 C 1.514632 2.559473 2.922581 3.491893 4.009130 17 H 2.155761 3.324314 3.844538 4.289319 4.922876 18 H 2.129103 3.280838 3.499942 3.866901 4.542256 19 C 2.559467 1.514631 2.518457 4.009057 3.491860 20 H 3.324521 2.155780 3.387233 4.923019 4.289359 21 H 3.280594 2.129072 3.004953 4.541821 3.866663 22 H 3.814583 1.088926 2.134915 4.268883 2.458090 23 H 1.088927 3.814590 3.385374 2.458059 4.268865 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098723 1.746803 0.000000 19 C 1.557660 2.203800 2.181347 0.000000 20 H 2.203798 2.343529 2.897129 1.098319 0.000000 21 H 2.181339 2.897341 2.279742 1.098724 1.746808 22 H 3.541364 4.211374 4.223487 2.218845 2.505016 23 H 2.218834 2.505092 2.585909 3.541372 4.211638 21 22 23 21 H 0.000000 22 H 2.586034 0.000000 23 H 4.223233 4.890695 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 2.587504 0.000006 0.207532 2 6 0 0.755821 0.691676 -0.889920 3 6 0 0.755832 -0.691714 -0.889894 4 1 0 2.855804 0.000057 1.267677 5 1 0 0.450571 1.346205 -1.694807 6 1 0 0.450655 -1.346270 -1.694787 7 1 0 3.494647 -0.000031 -0.422606 8 8 0 1.797187 -1.144020 -0.083010 9 8 0 1.797204 1.144066 -0.083117 10 6 0 -0.813757 -0.705818 1.466714 11 6 0 -1.102929 -1.366414 0.286866 12 6 0 -1.102813 1.366389 0.287042 13 6 0 -0.813650 0.705622 1.466796 14 1 0 -0.370544 -1.245519 2.299795 15 1 0 -0.370333 1.245160 2.299927 16 6 0 -2.082688 -0.778740 -0.707529 17 1 0 -1.882550 -1.171497 -1.713510 18 1 0 -3.087763 -1.139887 -0.449476 19 6 0 -2.082777 0.778920 -0.707271 20 1 0 -1.883010 1.172033 -1.713184 21 1 0 -3.087811 1.139855 -0.448765 22 1 0 -0.963905 2.445327 0.238501 23 1 0 -0.964157 -2.445367 0.238232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534149 0.9990440 0.9274229 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1443011682 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000479 -0.000008 0.000131 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586541 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000002704 -0.000012866 0.000002311 2 6 -0.000005625 -0.000003124 -0.000001107 3 6 -0.000005931 -0.000001666 -0.000002924 4 1 0.000001079 0.000000110 0.000002500 5 1 -0.000000186 0.000000464 -0.000000368 6 1 0.000000033 0.000000780 0.000001213 7 1 -0.000000275 -0.000001488 0.000001957 8 8 0.000008287 0.000011520 0.000000429 9 8 -0.000000084 0.000005972 0.000001975 10 6 -0.000000401 0.000002217 -0.000002998 11 6 0.000005526 -0.000001098 0.000004862 12 6 0.000003726 0.000002339 0.000004103 13 6 0.000000365 -0.000002610 -0.000003030 14 1 0.000001308 -0.000000065 -0.000000052 15 1 0.000000853 -0.000000131 -0.000000227 16 6 -0.000002561 0.000000838 -0.000001790 17 1 0.000000069 0.000000598 -0.000001012 18 1 -0.000000473 0.000000172 -0.000001178 19 6 -0.000000757 -0.000000885 -0.000000613 20 1 -0.000001563 0.000000107 -0.000000989 21 1 -0.000000060 -0.000000946 -0.000002176 22 1 0.000000203 0.000000010 0.000000178 23 1 -0.000000829 -0.000000246 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012866 RMS 0.000003128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011093 RMS 0.000001282 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03790 0.00063 0.00197 0.00390 0.00496 Eigenvalues --- 0.01342 0.01437 0.01491 0.01612 0.02316 Eigenvalues --- 0.02436 0.02537 0.02798 0.03184 0.03529 Eigenvalues --- 0.03630 0.04079 0.04360 0.04708 0.05109 Eigenvalues --- 0.05201 0.05465 0.06289 0.07198 0.07451 Eigenvalues --- 0.07505 0.07966 0.08521 0.09040 0.09561 Eigenvalues --- 0.10228 0.10421 0.10661 0.11384 0.11807 Eigenvalues --- 0.11870 0.12704 0.14570 0.18660 0.18954 Eigenvalues --- 0.24269 0.25490 0.25810 0.25896 0.28656 Eigenvalues --- 0.29421 0.29888 0.30416 0.31511 0.31912 Eigenvalues --- 0.32003 0.32802 0.34013 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38043 0.38794 0.39362 Eigenvalues --- 0.41547 0.41609 0.43846 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56629 0.56116 0.17446 -0.17368 -0.14986 D29 R5 D61 D41 D9 1 0.14950 -0.12107 -0.11718 0.11651 0.11403 RFO step: Lambda0=6.627457784D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011785 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R3 2.68435 0.00001 0.00000 0.00005 0.00005 2.68440 R4 2.68442 -0.00001 0.00000 -0.00003 -0.00003 2.68439 R5 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R6 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R8 4.34842 0.00000 0.00000 -0.00007 -0.00007 4.34835 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63213 0.00000 0.00000 0.00000 0.00000 2.63213 R11 4.34841 0.00000 0.00000 -0.00007 -0.00007 4.34834 R12 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R13 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R16 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R17 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R18 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A2 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A3 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A4 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A5 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A6 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A7 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A8 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A9 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A10 2.03263 0.00000 0.00000 0.00002 0.00002 2.03264 A11 1.54602 0.00000 0.00000 0.00002 0.00002 1.54604 A12 1.78482 0.00000 0.00000 0.00002 0.00002 1.78484 A13 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A14 1.90154 0.00000 0.00000 0.00001 0.00001 1.90155 A15 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A16 2.03265 0.00000 0.00000 0.00000 0.00000 2.03264 A17 1.54599 0.00000 0.00000 0.00005 0.00005 1.54604 A18 1.78489 0.00000 0.00000 -0.00005 -0.00005 1.78483 A19 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 A20 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A21 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A22 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A23 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A24 1.69849 0.00000 0.00000 0.00001 0.00001 1.69849 A25 1.64387 0.00000 0.00000 0.00006 0.00006 1.64393 A26 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A27 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A28 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A29 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A30 1.69851 0.00000 0.00000 -0.00001 -0.00001 1.69849 A31 1.64395 0.00000 0.00000 -0.00002 -0.00002 1.64393 A32 1.73624 0.00000 0.00000 0.00003 0.00003 1.73626 A33 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A34 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A35 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A36 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A37 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A38 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A39 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A40 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A41 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A42 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A45 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A46 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A47 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A48 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A49 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A50 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 D1 2.37609 0.00000 0.00000 -0.00003 -0.00003 2.37607 D2 -1.78318 0.00000 0.00000 -0.00003 -0.00003 -1.78321 D3 0.30150 0.00000 0.00000 -0.00003 -0.00003 0.30147 D4 -2.37607 0.00000 0.00000 0.00000 0.00000 -2.37607 D5 1.78323 0.00000 0.00000 -0.00001 -0.00001 1.78321 D6 -0.30146 0.00000 0.00000 -0.00001 -0.00001 -0.30147 D7 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D8 2.59249 0.00000 0.00000 -0.00008 -0.00008 2.59241 D9 -1.77270 0.00000 0.00000 -0.00014 -0.00014 -1.77284 D10 -2.59236 0.00000 0.00000 -0.00005 -0.00005 -2.59241 D11 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 D12 1.91805 0.00000 0.00000 -0.00011 -0.00011 1.91794 D13 1.77290 0.00000 0.00000 -0.00007 -0.00007 1.77283 D14 -1.91788 0.00000 0.00000 -0.00007 -0.00007 -1.91795 D15 0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D16 0.18715 0.00000 0.00000 0.00005 0.00005 0.18719 D17 -2.47181 0.00000 0.00000 0.00008 0.00008 -2.47173 D18 2.16063 0.00000 0.00000 0.00005 0.00005 2.16068 D19 0.99640 0.00000 0.00000 0.00012 0.00012 0.99652 D20 -1.12715 0.00000 0.00000 0.00009 0.00009 -1.12705 D21 3.11056 0.00000 0.00000 0.00010 0.00010 3.11066 D22 -3.03997 0.00000 0.00000 0.00010 0.00010 -3.03986 D23 1.11968 0.00000 0.00000 0.00008 0.00008 1.11975 D24 -0.92581 0.00000 0.00000 0.00009 0.00009 -0.92572 D25 -1.00157 0.00000 0.00000 0.00013 0.00013 -1.00144 D26 -3.12511 0.00000 0.00000 0.00010 0.00010 -3.12501 D27 1.11259 0.00000 0.00000 0.00011 0.00011 1.11270 D28 -0.18724 0.00000 0.00000 0.00005 0.00005 -0.18719 D29 2.47169 0.00000 0.00000 0.00005 0.00005 2.47173 D30 -2.16075 0.00000 0.00000 0.00007 0.00007 -2.16067 D31 -0.99661 0.00000 0.00000 0.00010 0.00010 -0.99650 D32 1.12698 0.00000 0.00000 0.00009 0.00009 1.12707 D33 -3.11076 0.00000 0.00000 0.00011 0.00011 -3.11065 D34 3.03978 0.00000 0.00000 0.00010 0.00010 3.03988 D35 -1.11982 0.00000 0.00000 0.00008 0.00008 -1.11974 D36 0.92563 0.00000 0.00000 0.00010 0.00010 0.92573 D37 1.00136 0.00000 0.00000 0.00009 0.00009 1.00146 D38 3.12494 0.00000 0.00000 0.00008 0.00008 3.12502 D39 -1.11279 0.00000 0.00000 0.00010 0.00010 -1.11269 D40 1.15231 0.00000 0.00000 0.00004 0.00004 1.15235 D41 -0.58093 0.00000 0.00000 -0.00003 -0.00003 -0.58096 D42 2.98724 0.00000 0.00000 0.00001 0.00001 2.98724 D43 -1.73971 0.00000 0.00000 0.00001 0.00001 -1.73970 D44 2.81024 0.00000 0.00000 -0.00005 -0.00005 2.81018 D45 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D46 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D47 -2.89293 0.00000 0.00000 -0.00006 -0.00006 -2.89299 D48 2.89304 0.00000 0.00000 -0.00005 -0.00005 2.89299 D49 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D50 0.96133 0.00000 0.00000 0.00019 0.00019 0.96153 D51 2.96100 0.00000 0.00000 0.00020 0.00020 2.96120 D52 -1.21361 0.00000 0.00000 0.00018 0.00018 -1.21342 D53 2.72519 0.00000 0.00000 0.00023 0.00023 2.72542 D54 -1.55833 0.00000 0.00000 0.00023 0.00023 -1.55809 D55 0.55025 0.00000 0.00000 0.00022 0.00022 0.55047 D56 -0.83059 0.00000 0.00000 0.00020 0.00020 -0.83039 D57 1.16908 0.00000 0.00000 0.00020 0.00020 1.16928 D58 -3.00552 0.00000 0.00000 0.00019 0.00019 -3.00534 D59 -1.15237 0.00000 0.00000 0.00003 0.00003 -1.15234 D60 1.73969 0.00000 0.00000 0.00001 0.00001 1.73970 D61 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D62 -2.81016 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D63 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D64 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D65 1.21326 0.00000 0.00000 0.00017 0.00017 1.21343 D66 -0.96171 0.00000 0.00000 0.00019 0.00019 -0.96152 D67 -2.96139 0.00000 0.00000 0.00019 0.00019 -2.96120 D68 -0.55066 0.00000 0.00000 0.00019 0.00019 -0.55047 D69 -2.72563 0.00000 0.00000 0.00021 0.00021 -2.72542 D70 1.55788 0.00000 0.00000 0.00022 0.00022 1.55809 D71 3.00516 0.00000 0.00000 0.00019 0.00019 3.00535 D72 0.83019 0.00000 0.00000 0.00020 0.00020 0.83040 D73 -1.16948 0.00000 0.00000 0.00021 0.00021 -1.16928 D74 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D75 2.16762 0.00000 0.00000 -0.00031 -0.00031 2.16731 D76 -2.09701 0.00000 0.00000 -0.00031 -0.00031 -2.09732 D77 -2.16702 0.00000 0.00000 -0.00030 -0.00030 -2.16732 D78 0.00032 0.00000 0.00000 -0.00033 -0.00033 0.00000 D79 2.01887 0.00000 0.00000 -0.00033 -0.00033 2.01855 D80 2.09762 0.00000 0.00000 -0.00030 -0.00030 2.09732 D81 -2.01822 0.00000 0.00000 -0.00033 -0.00033 -2.01855 D82 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.106466D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,11) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3828 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4114 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,16) 1.5146 -DE/DX = 0.0 ! ! R16 R(11,23) 1.0889 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3828 -DE/DX = 0.0 ! ! R18 R(12,19) 1.5146 -DE/DX = 0.0 ! ! R19 R(12,22) 1.0889 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0871 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R23 R(16,19) 1.5577 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0983 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5833 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5618 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5609 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8906 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8901 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2922 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2488 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9519 -DE/DX = 0.0 ! ! A9 A(3,2,12) 107.0504 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.461 -DE/DX = 0.0 ! ! A11 A(5,2,12) 88.5805 -DE/DX = 0.0 ! ! A12 A(9,2,12) 102.2626 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2481 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9504 -DE/DX = 0.0 ! ! A15 A(2,3,11) 107.0504 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4622 -DE/DX = 0.0 ! ! A17 A(6,3,11) 88.5788 -DE/DX = 0.0 ! ! A18 A(8,3,11) 102.2665 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.838 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8362 -DE/DX = 0.0 ! ! A21 A(11,10,13) 118.5418 -DE/DX = 0.0 ! ! A22 A(11,10,14) 120.1304 -DE/DX = 0.0 ! ! A23 A(13,10,14) 119.7617 -DE/DX = 0.0 ! ! A24 A(3,11,10) 97.3161 -DE/DX = 0.0 ! ! A25 A(3,11,16) 94.187 -DE/DX = 0.0 ! ! A26 A(3,11,23) 99.4822 -DE/DX = 0.0 ! ! A27 A(10,11,16) 120.6703 -DE/DX = 0.0 ! ! A28 A(10,11,23) 119.0004 -DE/DX = 0.0 ! ! A29 A(16,11,23) 115.9482 -DE/DX = 0.0 ! ! A30 A(2,12,13) 97.3172 -DE/DX = 0.0 ! ! A31 A(2,12,19) 94.1916 -DE/DX = 0.0 ! ! A32 A(2,12,22) 99.4791 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.667 -DE/DX = 0.0 ! ! A34 A(13,12,22) 119.0014 -DE/DX = 0.0 ! ! A35 A(19,12,22) 115.9493 -DE/DX = 0.0 ! ! A36 A(10,13,12) 118.5413 -DE/DX = 0.0 ! ! A37 A(10,13,15) 119.7618 -DE/DX = 0.0 ! ! A38 A(12,13,15) 120.1314 -DE/DX = 0.0 ! ! A39 A(11,16,17) 110.164 -DE/DX = 0.0 ! ! A40 A(11,16,18) 108.0591 -DE/DX = 0.0 ! ! A41 A(11,16,19) 112.8255 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3235 -DE/DX = 0.0 ! ! A43 A(17,16,19) 110.9626 -DE/DX = 0.0 ! ! A44 A(18,16,19) 109.1842 -DE/DX = 0.0 ! ! A45 A(12,19,16) 112.826 -DE/DX = 0.0 ! ! A46 A(12,19,20) 110.1658 -DE/DX = 0.0 ! ! A47 A(12,19,21) 108.0568 -DE/DX = 0.0 ! ! A48 A(16,19,20) 110.9627 -DE/DX = 0.0 ! ! A49 A(16,19,21) 109.1835 -DE/DX = 0.0 ! ! A50 A(20,19,21) 105.3241 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1402 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.169 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.2746 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.1387 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.1714 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2724 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0045 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5387 -DE/DX = 0.0 ! ! D9 D(5,2,3,11) -101.5681 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5311 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0031 -DE/DX = 0.0 ! ! D12 D(9,2,3,11) 109.8963 -DE/DX = 0.0 ! ! D13 D(12,2,3,6) 101.5796 -DE/DX = 0.0 ! ! D14 D(12,2,3,8) -109.8862 -DE/DX = 0.0 ! ! D15 D(12,2,3,11) 0.007 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7227 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.6243 -DE/DX = 0.0 ! ! D18 D(12,2,9,1) 123.7949 -DE/DX = 0.0 ! ! D19 D(3,2,12,13) 57.0893 -DE/DX = 0.0 ! ! D20 D(3,2,12,19) -64.5807 -DE/DX = 0.0 ! ! D21 D(3,2,12,22) 178.2218 -DE/DX = 0.0 ! ! D22 D(5,2,12,13) -174.1773 -DE/DX = 0.0 ! ! D23 D(5,2,12,19) 64.1528 -DE/DX = 0.0 ! ! D24 D(5,2,12,22) -53.0447 -DE/DX = 0.0 ! ! D25 D(9,2,12,13) -57.3857 -DE/DX = 0.0 ! ! D26 D(9,2,12,19) -179.0557 -DE/DX = 0.0 ! ! D27 D(9,2,12,22) 63.7468 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.728 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.6172 -DE/DX = 0.0 ! ! D30 D(11,3,8,1) -123.8016 -DE/DX = 0.0 ! ! D31 D(2,3,11,10) -57.1013 -DE/DX = 0.0 ! ! D32 D(2,3,11,16) 64.5709 -DE/DX = 0.0 ! ! D33 D(2,3,11,23) -178.2332 -DE/DX = 0.0 ! ! D34 D(6,3,11,10) 174.1666 -DE/DX = 0.0 ! ! D35 D(6,3,11,16) -64.1612 -DE/DX = 0.0 ! ! D36 D(6,3,11,23) 53.0347 -DE/DX = 0.0 ! ! D37 D(8,3,11,10) 57.3738 -DE/DX = 0.0 ! ! D38 D(8,3,11,16) 179.046 -DE/DX = 0.0 ! ! D39 D(8,3,11,23) -63.7581 -DE/DX = 0.0 ! ! D40 D(13,10,11,3) 66.0223 -DE/DX = 0.0 ! ! D41 D(13,10,11,16) -33.2847 -DE/DX = 0.0 ! ! D42 D(13,10,11,23) 171.1561 -DE/DX = 0.0 ! ! D43 D(14,10,11,3) -99.6781 -DE/DX = 0.0 ! ! D44 D(14,10,11,16) 161.0148 -DE/DX = 0.0 ! ! D45 D(14,10,11,23) 5.4556 -DE/DX = 0.0 ! ! D46 D(11,10,13,12) 0.0044 -DE/DX = 0.0 ! ! D47 D(11,10,13,15) -165.7529 -DE/DX = 0.0 ! ! D48 D(14,10,13,12) 165.7589 -DE/DX = 0.0 ! ! D49 D(14,10,13,15) 0.0016 -DE/DX = 0.0 ! ! D50 D(3,11,16,17) 55.0802 -DE/DX = 0.0 ! ! D51 D(3,11,16,18) 169.6528 -DE/DX = 0.0 ! ! D52 D(3,11,16,19) -69.5345 -DE/DX = 0.0 ! ! D53 D(10,11,16,17) 156.1419 -DE/DX = 0.0 ! ! D54 D(10,11,16,18) -89.2855 -DE/DX = 0.0 ! ! D55 D(10,11,16,19) 31.5273 -DE/DX = 0.0 ! ! D56 D(23,11,16,17) -47.5892 -DE/DX = 0.0 ! ! D57 D(23,11,16,18) 66.9834 -DE/DX = 0.0 ! ! D58 D(23,11,16,19) -172.2039 -DE/DX = 0.0 ! ! D59 D(2,12,13,10) -66.026 -DE/DX = 0.0 ! ! D60 D(2,12,13,15) 99.6771 -DE/DX = 0.0 ! ! D61 D(19,12,13,10) 33.2864 -DE/DX = 0.0 ! ! D62 D(19,12,13,15) -161.0104 -DE/DX = 0.0 ! ! D63 D(22,12,13,10) -171.157 -DE/DX = 0.0 ! ! D64 D(22,12,13,15) -5.4539 -DE/DX = 0.0 ! ! D65 D(2,12,19,16) 69.5145 -DE/DX = 0.0 ! ! D66 D(2,12,19,20) -55.102 -DE/DX = 0.0 ! ! D67 D(2,12,19,21) -169.675 -DE/DX = 0.0 ! ! D68 D(13,12,19,16) -31.5507 -DE/DX = 0.0 ! ! D69 D(13,12,19,20) -156.1672 -DE/DX = 0.0 ! ! D70 D(13,12,19,21) 89.2598 -DE/DX = 0.0 ! ! D71 D(22,12,19,16) 172.183 -DE/DX = 0.0 ! ! D72 D(22,12,19,20) 47.5665 -DE/DX = 0.0 ! ! D73 D(22,12,19,21) -67.0064 -DE/DX = 0.0 ! ! D74 D(11,16,19,12) 0.0159 -DE/DX = 0.0 ! ! D75 D(11,16,19,20) 124.1957 -DE/DX = 0.0 ! ! D76 D(11,16,19,21) -120.1499 -DE/DX = 0.0 ! ! D77 D(17,16,19,12) -124.1612 -DE/DX = 0.0 ! ! D78 D(17,16,19,20) 0.0186 -DE/DX = 0.0 ! ! D79 D(17,16,19,21) 115.673 -DE/DX = 0.0 ! ! D80 D(18,16,19,12) 120.1848 -DE/DX = 0.0 ! ! D81 D(18,16,19,20) -115.6355 -DE/DX = 0.0 ! ! D82 D(18,16,19,21) 0.019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578794 0.000058 0.173564 2 6 0 -0.716601 -0.691678 -0.871238 3 6 0 -0.716582 0.691711 -0.871244 4 1 0 -2.877191 0.000038 1.225634 5 1 0 -0.388557 -1.346233 -1.667086 6 1 0 -0.388580 1.346242 -1.667130 7 1 0 -3.467615 0.000101 -0.482165 8 8 0 -1.780493 1.144060 -0.094369 9 8 0 -1.780560 -1.144026 -0.094423 10 6 0 0.785225 0.705837 1.529128 11 6 0 1.107912 1.366399 0.357983 12 6 0 1.107729 -1.366404 0.358219 13 6 0 0.785084 -0.705603 1.529240 14 1 0 0.318469 1.245568 2.349230 15 1 0 0.318197 -1.245112 2.349414 16 6 0 2.115592 0.778679 -0.608079 17 1 0 1.944207 1.171417 -1.619363 18 1 0 3.112914 1.139810 -0.321503 19 6 0 2.115638 -0.778981 -0.607783 20 1 0 1.944604 -1.172113 -1.618970 21 1 0 3.112891 -1.139932 -0.320738 22 1 0 0.970235 -2.445341 0.305764 23 1 0 0.970606 2.445354 0.305389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244521 0.000000 3 C 2.244513 1.383389 0.000000 4 H 1.093569 3.089255 3.089262 0.000000 5 H 3.161903 1.081401 2.212280 4.046427 0.000000 6 H 3.161867 2.212274 1.081402 4.046422 2.692475 7 H 1.104529 2.863217 2.863196 1.806981 3.563320 8 O 1.420497 2.259497 1.392861 2.062508 3.257681 9 O 1.420536 1.392864 2.259520 2.062531 2.109935 10 C 3.694902 3.157576 2.831503 3.742132 3.975493 11 C 3.936076 3.012559 2.301082 4.301256 3.701175 12 C 3.935958 2.301087 3.012562 4.301065 2.518162 13 C 3.694792 2.831527 3.157500 3.741973 3.464727 14 H 3.831312 3.898167 3.427760 3.609162 4.831988 15 H 3.831100 3.427783 3.898036 3.608848 4.079460 16 C 4.822289 3.201956 2.845704 5.375562 3.450726 17 H 5.004418 3.333273 2.805280 5.719442 3.432583 18 H 5.825776 4.280391 3.894618 6.290793 4.500145 19 C 4.822353 2.845805 3.202158 5.375559 2.777569 20 H 5.004827 2.805696 3.333893 5.719739 2.340144 21 H 5.825735 3.894739 4.280518 6.290619 3.757040 22 H 4.311967 2.702977 3.751239 4.650670 2.635620 23 H 4.312202 3.751278 2.703022 4.651017 4.484876 6 7 8 9 10 6 H 0.000000 7 H 3.563242 0.000000 8 O 2.109948 2.074947 0.000000 9 O 3.257676 2.074976 2.288086 0.000000 10 C 3.464679 4.757101 3.067685 3.555442 0.000000 11 C 2.518130 4.848511 2.932054 3.853592 1.382769 12 C 3.701274 4.848438 3.853452 2.931987 2.401920 13 C 3.975467 4.757017 3.555214 3.067739 1.411441 14 H 4.079363 4.889010 3.222906 4.010925 1.087078 15 H 4.831901 4.888841 4.010576 3.222939 2.167299 16 C 2.777516 5.638638 3.946756 4.375002 2.518499 17 H 2.339816 5.652700 4.024891 4.643340 3.387182 18 H 3.756832 6.680428 4.898678 5.404957 3.005213 19 C 3.451071 5.638746 4.375102 3.946790 2.922511 20 H 3.433391 5.653187 4.643858 4.025156 3.844656 21 H 4.500459 6.680478 5.404912 4.898683 3.499557 22 H 4.484951 5.127917 4.539869 3.069274 3.385376 23 H 2.635577 5.128090 3.069482 4.540089 2.134905 11 12 13 14 15 11 C 0.000000 12 C 2.732803 0.000000 13 C 2.401927 1.382768 0.000000 14 H 2.145434 3.377789 2.167299 0.000000 15 H 3.377785 2.145444 1.087078 2.490679 0.000000 16 C 1.514632 2.559473 2.922581 3.491893 4.009130 17 H 2.155761 3.324314 3.844538 4.289319 4.922876 18 H 2.129103 3.280838 3.499942 3.866901 4.542256 19 C 2.559467 1.514631 2.518457 4.009057 3.491860 20 H 3.324521 2.155780 3.387233 4.923019 4.289359 21 H 3.280594 2.129072 3.004953 4.541821 3.866663 22 H 3.814583 1.088926 2.134915 4.268883 2.458090 23 H 1.088927 3.814590 3.385374 2.458059 4.268865 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098723 1.746803 0.000000 19 C 1.557660 2.203800 2.181347 0.000000 20 H 2.203798 2.343529 2.897129 1.098319 0.000000 21 H 2.181339 2.897341 2.279742 1.098724 1.746808 22 H 3.541364 4.211374 4.223487 2.218845 2.505016 23 H 2.218834 2.505092 2.585909 3.541372 4.211638 21 22 23 21 H 0.000000 22 H 2.586034 0.000000 23 H 4.223233 4.890695 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 2.587504 0.000006 0.207532 2 6 0 0.755821 0.691676 -0.889920 3 6 0 0.755832 -0.691714 -0.889894 4 1 0 2.855804 0.000057 1.267677 5 1 0 0.450571 1.346205 -1.694807 6 1 0 0.450655 -1.346270 -1.694787 7 1 0 3.494647 -0.000031 -0.422606 8 8 0 1.797187 -1.144020 -0.083010 9 8 0 1.797204 1.144066 -0.083117 10 6 0 -0.813757 -0.705818 1.466714 11 6 0 -1.102929 -1.366414 0.286866 12 6 0 -1.102813 1.366389 0.287042 13 6 0 -0.813650 0.705622 1.466796 14 1 0 -0.370544 -1.245519 2.299795 15 1 0 -0.370333 1.245160 2.299927 16 6 0 -2.082688 -0.778740 -0.707529 17 1 0 -1.882550 -1.171497 -1.713510 18 1 0 -3.087763 -1.139887 -0.449476 19 6 0 -2.082777 0.778920 -0.707271 20 1 0 -1.883010 1.172033 -1.713184 21 1 0 -3.087811 1.139855 -0.448765 22 1 0 -0.963905 2.445327 0.238501 23 1 0 -0.964157 -2.445367 0.238232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534149 0.9990440 0.9274229 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12042 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20298 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31432 1.32932 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53313 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96128 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55041 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80345 2.88869 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01187 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00012 0.00035 0.04865 -0.00053 0.00000 3 2PX -0.00009 -0.00026 -0.00093 -0.00014 0.00000 4 2PY -0.00041 0.00014 0.00000 0.00000 0.00006 5 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00088 -0.00263 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-0.00027 0.00000 0.00006 0.00002 0.00028 171 172 173 174 175 171 2PZ 0.40015 172 3S 0.00000 0.31661 173 3PX 0.00000 0.00000 0.08895 174 3PY 0.00000 0.00000 0.00000 0.08740 175 3PZ 0.10200 0.00000 0.00000 0.00000 0.08364 176 4XX 0.00000 0.00038 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00091 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.08206 0.02945 0.00216 0.00757 0.05194 183 2S 0.05512 -0.00241 0.00260 0.00718 0.05288 184 21 H 1S 0.00596 0.03249 0.05357 0.00702 0.00302 185 2S 0.00401 0.00684 0.05341 0.00608 0.00314 186 22 H 1S -0.00011 -0.00433 -0.00193 -0.00115 -0.00145 187 2S -0.00188 -0.01673 -0.00635 -0.00515 -0.00463 188 23 H 1S 0.00000 0.00008 0.00000 0.00023 0.00000 189 2S 0.00002 0.00133 0.00008 0.00299 0.00013 176 177 178 179 180 176 4XX 0.00161 177 4YY -0.00013 0.00123 178 4ZZ -0.00022 -0.00010 0.00156 179 4XY 0.00000 0.00000 0.00000 0.00089 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00045 183 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 184 21 H 1S 0.00518 -0.00087 -0.00094 0.00172 0.00078 185 2S 0.00547 -0.00159 -0.00261 0.00038 0.00015 186 22 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 187 2S -0.00017 0.00064 -0.00018 0.00005 -0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YZ 0.00095 182 20 H 1S 0.00199 0.21677 183 2S 0.00044 0.11803 0.17240 184 21 H 1S 0.00010 -0.00052 -0.00875 0.21519 185 2S 0.00003 -0.00805 -0.02613 0.11332 0.15965 186 22 H 1S 0.00002 -0.00001 -0.00039 0.00000 -0.00016 187 2S 0.00005 -0.00029 -0.00053 -0.00010 -0.00027 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00016 0.00000 -0.00010 186 187 188 189 186 22 H 1S 0.21689 187 2S 0.11507 0.16312 188 23 H 1S 0.00000 0.00000 0.21689 189 2S 0.00000 0.00000 0.11507 0.16312 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71161 3 2PX 0.67632 4 2PY 0.53364 5 2PZ 0.77482 6 3S 0.44897 7 3PX 0.18879 8 3PY 0.10122 9 3PZ 0.28845 10 4XX 0.00762 11 4YY 0.00402 12 4ZZ 0.01050 13 4XY 0.02513 14 4XZ 0.01633 15 4YZ 0.01270 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60645 19 2PY 0.75457 20 2PZ 0.64391 21 3S 0.48906 22 3PX 0.27373 23 3PY 0.17606 24 3PZ 0.24780 25 4XX -0.00674 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01212 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60645 34 2PY 0.75458 35 2PZ 0.64391 36 3S 0.48906 37 3PX 0.27374 38 3PY 0.17607 39 3PZ 0.24778 40 4XX -0.00674 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54105 47 2S 0.30638 48 5 H 1S 0.52886 49 2S 0.31107 50 6 H 1S 0.52886 51 2S 0.31107 52 7 H 1S 0.54065 53 2S 0.33334 54 8 O 1S 1.99235 55 2S 0.89848 56 2PX 0.90462 57 2PY 0.96625 58 2PZ 1.04402 59 3S 1.01130 60 3PX 0.48633 61 3PY 0.56109 62 3PZ 0.60065 63 4XX 0.00299 64 4YY -0.00142 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00462 68 4YZ 0.00584 69 9 O 1S 1.99235 70 2S 0.89849 71 2PX 0.90461 72 2PY 0.96624 73 2PZ 1.04403 74 3S 1.01131 75 3PX 0.48633 76 3PY 0.56110 77 3PZ 0.60067 78 4XX 0.00299 79 4YY -0.00142 80 4ZZ -0.00756 81 4XY 0.00877 82 4XZ 0.00462 83 4YZ 0.00584 84 10 C 1S 1.99196 85 2S 0.70788 86 2PX 0.60695 87 2PY 0.74878 88 2PZ 0.72129 89 3S 0.49775 90 3PX 0.40282 91 3PY 0.20002 92 3PZ 0.21532 93 4XX -0.01975 94 4YY 0.00166 95 4ZZ 0.00313 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 C 1S 1.99262 100 2S 0.70375 101 2PX 0.60224 102 2PY 0.72574 103 2PZ 0.69719 104 3S 0.58678 105 3PX 0.33974 106 3PY 0.24542 107 3PZ 0.24616 108 4XX -0.01607 109 4YY 0.01166 110 4ZZ -0.00554 111 4XY 0.00345 112 4XZ 0.00783 113 4YZ 0.00693 114 12 C 1S 1.99262 115 2S 0.70375 116 2PX 0.60227 117 2PY 0.72574 118 2PZ 0.69717 119 3S 0.58678 120 3PX 0.33970 121 3PY 0.24543 122 3PZ 0.24619 123 4XX -0.01606 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99196 130 2S 0.70788 131 2PX 0.60696 132 2PY 0.74878 133 2PZ 0.72129 134 3S 0.49776 135 3PX 0.40281 136 3PY 0.20002 137 3PZ 0.21533 138 4XX -0.01975 139 4YY 0.00166 140 4ZZ 0.00313 141 4XY 0.00646 142 4XZ 0.00532 143 4YZ 0.01200 144 14 H 1S 0.53326 145 2S 0.34344 146 15 H 1S 0.53326 147 2S 0.34344 148 16 C 1S 1.99218 149 2S 0.68146 150 2PX 0.70887 151 2PY 0.68425 152 2PZ 0.71024 153 3S 0.58576 154 3PX 0.31162 155 3PY 0.27242 156 3PZ 0.30475 157 4XX 0.00442 158 4YY -0.00230 159 4ZZ 0.00462 160 4XY 0.00713 161 4XZ 0.00535 162 4YZ 0.00752 163 17 H 1S 0.53342 164 2S 0.33924 165 18 H 1S 0.52925 166 2S 0.32172 167 19 C 1S 1.99218 168 2S 0.68146 169 2PX 0.70886 170 2PY 0.68425 171 2PZ 0.71024 172 3S 0.58577 173 3PX 0.31162 174 3PY 0.27242 175 3PZ 0.30475 176 4XX 0.00442 177 4YY -0.00230 178 4ZZ 0.00462 179 4XY 0.00713 180 4XZ 0.00536 181 4YZ 0.00752 182 20 H 1S 0.53342 183 2S 0.33923 184 21 H 1S 0.52925 185 2S 0.32172 186 22 H 1S 0.53316 187 2S 0.34211 188 23 H 1S 0.53316 189 2S 0.34212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653396 -0.062512 -0.062517 0.370048 0.005512 0.005511 2 C -0.062512 4.925808 0.511400 0.005085 0.363415 -0.045552 3 C -0.062517 0.511400 4.925824 0.005087 -0.045550 0.363411 4 H 0.370048 0.005085 0.005087 0.603073 -0.000316 -0.000316 5 H 0.005512 0.363415 -0.045550 -0.000316 0.566945 -0.000241 6 H 0.005511 -0.045552 0.363411 -0.000316 -0.000241 0.566947 7 H 0.344924 0.005054 0.005053 -0.067647 0.000721 0.000721 8 O 0.265680 -0.040898 0.232651 -0.034081 0.002095 -0.034865 9 O 0.265665 0.232653 -0.040899 -0.034079 -0.034867 0.002095 10 C 0.002093 -0.027134 -0.014277 -0.000027 0.001155 -0.000242 11 C 0.001062 -0.005098 0.108664 0.000223 0.001566 -0.025385 12 C 0.001062 0.108660 -0.005095 0.000223 -0.025382 0.001566 13 C 0.002094 -0.014274 -0.027137 -0.000027 -0.000242 0.001155 14 H 0.000109 0.000247 0.000046 0.000088 0.000012 -0.000105 15 H 0.000109 0.000047 0.000247 0.000088 -0.000105 0.000012 16 C 0.000003 -0.008676 -0.016328 -0.000003 0.000177 -0.002068 17 H -0.000011 0.000464 -0.005291 -0.000001 -0.000511 0.007915 18 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 19 C 0.000003 -0.016329 -0.008676 -0.000003 -0.002064 0.000177 20 H -0.000011 -0.005286 0.000463 -0.000001 0.007909 -0.000510 21 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 22 H -0.000074 -0.008924 0.000944 0.000003 0.000007 -0.000045 23 H -0.000074 0.000944 -0.008923 0.000003 -0.000045 0.000007 7 8 9 10 11 12 1 C 0.344924 0.265680 0.265665 0.002093 0.001062 0.001062 2 C 0.005054 -0.040898 0.232653 -0.027134 -0.005098 0.108660 3 C 0.005053 0.232651 -0.040899 -0.014277 0.108664 -0.005095 4 H -0.067647 -0.034081 -0.034079 -0.000027 0.000223 0.000223 5 H 0.000721 0.002095 -0.034867 0.001155 0.001566 -0.025382 6 H 0.000721 -0.034865 0.002095 -0.000242 -0.025385 0.001566 7 H 0.685962 -0.050474 -0.050473 0.000173 -0.000104 -0.000104 8 O -0.050474 8.198851 -0.046017 0.001625 -0.020439 -0.000064 9 O -0.050473 -0.046017 8.198879 0.002493 -0.000063 -0.020442 10 C 0.000173 0.001625 0.002493 4.863723 0.567580 -0.040453 11 C -0.000104 -0.020439 -0.000063 0.567580 4.996729 -0.023077 12 C -0.000104 -0.000064 -0.020442 -0.040453 -0.023077 4.996749 13 C 0.000173 0.002495 0.001624 0.513826 -0.040449 0.567568 14 H 0.000002 0.000455 -0.000013 0.366953 -0.049076 0.005863 15 H 0.000002 -0.000013 0.000455 -0.050070 0.005862 -0.049077 16 C 0.000003 0.000367 0.000172 -0.024796 0.371243 -0.035087 17 H 0.000001 0.000142 -0.000004 0.003489 -0.037714 0.001628 18 H 0.000000 -0.000024 -0.000001 -0.005804 -0.034287 0.002207 19 C 0.000003 0.000172 0.000367 -0.030115 -0.035092 0.371235 20 H 0.000001 -0.000004 0.000142 0.000899 0.001630 -0.037703 21 H 0.000000 -0.000001 -0.000024 0.001828 0.002204 -0.034293 22 H 0.000000 -0.000014 0.000695 0.007059 0.000197 0.361729 23 H 0.000000 0.000694 -0.000014 -0.038390 0.361727 0.000197 13 14 15 16 17 18 1 C 0.002094 0.000109 0.000109 0.000003 -0.000011 0.000000 2 C -0.014274 0.000247 0.000047 -0.008676 0.000464 0.000388 3 C -0.027137 0.000046 0.000247 -0.016328 -0.005291 0.002106 4 H -0.000027 0.000088 0.000088 -0.000003 -0.000001 0.000000 5 H -0.000242 0.000012 -0.000105 0.000177 -0.000511 0.000014 6 H 0.001155 -0.000105 0.000012 -0.002068 0.007915 -0.000275 7 H 0.000173 0.000002 0.000002 0.000003 0.000001 0.000000 8 O 0.002495 0.000455 -0.000013 0.000367 0.000142 -0.000024 9 O 0.001624 -0.000013 0.000455 0.000172 -0.000004 -0.000001 10 C 0.513826 0.366953 -0.050070 -0.024796 0.003489 -0.005804 11 C -0.040449 -0.049076 0.005862 0.371243 -0.037714 -0.034287 12 C 0.567568 0.005863 -0.049077 -0.035087 0.001628 0.002207 13 C 4.863750 -0.050070 0.366954 -0.030120 0.000899 0.001826 14 H -0.050070 0.612035 -0.007056 0.005622 -0.000185 -0.000064 15 H 0.366954 -0.007056 0.612034 -0.000116 0.000016 -0.000002 16 C -0.030120 0.005622 -0.000116 5.075089 0.356906 0.368641 17 H 0.000899 -0.000185 0.000016 0.356906 0.625259 -0.043451 18 H 0.001826 -0.000064 -0.000002 0.368641 -0.043451 0.601473 19 C -0.024797 -0.000116 0.005622 0.329147 -0.028744 -0.035153 20 H 0.003490 0.000016 -0.000185 -0.028745 -0.011487 0.004710 21 H -0.005809 -0.000002 -0.000064 -0.035156 0.004712 -0.010679 22 H -0.038391 -0.000146 -0.007911 0.005215 -0.000165 -0.000109 23 H 0.007059 -0.007911 -0.000146 -0.053193 -0.001210 -0.000543 19 20 21 22 23 1 C 0.000003 -0.000011 0.000000 -0.000074 -0.000074 2 C -0.016329 -0.005286 0.002106 -0.008924 0.000944 3 C -0.008676 0.000463 0.000388 0.000944 -0.008923 4 H -0.000003 -0.000001 0.000000 0.000003 0.000003 5 H -0.002064 0.007909 -0.000275 0.000007 -0.000045 6 H 0.000177 -0.000510 0.000014 -0.000045 0.000007 7 H 0.000003 0.000001 0.000000 0.000000 0.000000 8 O 0.000172 -0.000004 -0.000001 -0.000014 0.000694 9 O 0.000367 0.000142 -0.000024 0.000695 -0.000014 10 C -0.030115 0.000899 0.001828 0.007059 -0.038390 11 C -0.035092 0.001630 0.002204 0.000197 0.361727 12 C 0.371235 -0.037703 -0.034293 0.361729 0.000197 13 C -0.024797 0.003490 -0.005809 -0.038391 0.007059 14 H -0.000116 0.000016 -0.000002 -0.000146 -0.007911 15 H 0.005622 -0.000185 -0.000064 -0.007911 -0.000146 16 C 0.329147 -0.028745 -0.035156 0.005215 -0.053193 17 H -0.028744 -0.011487 0.004712 -0.000165 -0.001210 18 H -0.035153 0.004710 -0.010679 -0.000109 -0.000543 19 C 5.075078 0.356915 0.368644 -0.053191 0.005215 20 H 0.356915 0.625235 -0.043448 -0.001213 -0.000165 21 H 0.368644 -0.043448 0.601472 -0.000541 -0.000109 22 H -0.053191 -0.001213 -0.000541 0.610152 -0.000003 23 H 0.005215 -0.000165 -0.000109 -0.000003 0.610157 Mulliken charges: 1 1 C 0.207926 2 C 0.078413 3 C 0.078407 4 H 0.152578 5 H 0.160070 6 H 0.160072 7 H 0.126011 8 O -0.478332 9 O -0.478343 10 C -0.101588 11 C -0.147904 12 C -0.147909 13 C -0.101599 14 H 0.123298 15 H 0.123299 16 C -0.278295 17 H 0.127342 18 H 0.149025 19 C -0.278299 20 H 0.127348 21 H 0.149031 22 H 0.124727 23 H 0.124723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486515 2 C 0.238483 3 C 0.238479 8 O -0.478332 9 O -0.478343 10 C 0.021710 11 C -0.023182 12 C -0.023182 13 C 0.021700 16 C -0.001928 19 C -0.001920 Electronic spatial extent (au): = 1485.1762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= -0.0001 Z= -1.0840 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3029 ZZ= -62.1437 XY= -0.0003 XZ= 2.8242 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8577 XY= -0.0003 XZ= 2.8242 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7699 YYY= -0.0007 ZZZ= -0.9028 XYY= -4.0793 XXY= -0.0006 XXZ= 0.4498 XZZ= 11.0203 YZZ= 0.0001 YYZ= -2.8066 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9087 YYYY= -453.5186 ZZZZ= -374.8220 XXXY= -0.0005 XXXZ= 18.8612 YYYX= 0.0006 YYYZ= -0.0007 ZZZX= 10.3952 ZZZY= -0.0027 XXYY= -281.2239 XXZZ= -255.2295 YYZZ= -134.5011 XXYZ= 0.0025 YYXZ= 1.1861 ZZXY= -0.0005 N-N= 6.491443011682D+02 E-N=-2.463396367483D+03 KE= 4.958693033642D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026223 2 O -19.168144 29.026396 3 O -10.286019 15.888299 4 O -10.237377 15.880865 5 O -10.236769 15.892190 6 O -10.185785 15.881677 7 O -10.185615 15.887771 8 O -10.184998 15.891268 9 O -10.184983 15.885146 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290467 13 O -1.006405 2.783784 14 O -0.830583 1.393775 15 O -0.761100 1.732931 16 O -0.735993 1.473514 17 O -0.729959 1.511909 18 O -0.641462 1.871431 19 O -0.607851 1.696428 20 O -0.606735 1.505457 21 O -0.585296 1.405902 22 O -0.528811 1.344200 23 O -0.500669 1.235665 24 O -0.494694 0.988517 25 O -0.470844 1.372454 26 O -0.453095 1.129696 27 O -0.451443 1.558055 28 O -0.439882 1.455855 29 O -0.408474 1.373781 30 O -0.397519 1.222877 31 O -0.388483 1.335208 32 O -0.379531 1.738099 33 O -0.362683 1.577352 34 O -0.351210 2.030277 35 O -0.345826 1.372109 36 O -0.328499 2.080164 37 O -0.322521 1.474694 38 O -0.317249 1.376122 39 O -0.274651 1.485673 40 O -0.196482 1.364425 41 O -0.190516 1.731292 42 V -0.004624 1.485908 43 V 0.015433 1.609512 44 V 0.081001 0.915250 45 V 0.109307 1.687677 46 V 0.112675 1.183784 47 V 0.119652 0.934082 48 V 0.130577 1.027774 49 V 0.133833 1.168547 50 V 0.145666 1.769691 51 V 0.154504 1.476320 52 V 0.169647 1.340531 53 V 0.171651 1.166058 54 V 0.175191 1.480614 55 V 0.180020 1.673881 56 V 0.197235 1.280011 57 V 0.202998 1.210220 58 V 0.212512 2.247445 59 V 0.242897 1.377346 60 V 0.243185 1.426386 61 V 0.247894 1.298387 62 V 0.305766 1.659867 63 V 0.317432 1.461577 64 V 0.328671 1.784446 65 V 0.375849 2.420489 66 V 0.435525 1.974865 67 V 0.470778 1.836058 68 V 0.482680 1.849502 69 V 0.487321 1.723738 70 V 0.505735 1.943644 71 V 0.530409 2.088990 72 V 0.534100 2.108862 73 V 0.546824 2.682784 74 V 0.570172 2.010577 75 V 0.573646 2.105209 76 V 0.582497 1.892930 77 V 0.582920 2.333103 78 V 0.605969 2.037498 79 V 0.626450 1.941515 80 V 0.646685 2.544739 81 V 0.651716 2.585733 82 V 0.680282 2.396458 83 V 0.691770 2.207440 84 V 0.725478 2.419968 85 V 0.738150 2.502919 86 V 0.747096 2.102223 87 V 0.763052 2.595392 88 V 0.804862 2.689994 89 V 0.813021 2.493288 90 V 0.824739 2.636257 91 V 0.835673 2.550299 92 V 0.847816 2.543881 93 V 0.849115 2.717489 94 V 0.859118 2.467548 95 V 0.866606 2.758923 96 V 0.882302 2.477162 97 V 0.888054 2.763374 98 V 0.891083 2.716587 99 V 0.897252 2.421015 100 V 0.904019 2.640387 101 V 0.919498 2.645902 102 V 0.950554 2.581719 103 V 0.962274 2.723156 104 V 0.973370 2.502621 105 V 0.985605 2.701914 106 V 1.011348 2.626821 107 V 1.053434 2.444097 108 V 1.076119 2.863430 109 V 1.120422 2.670320 110 V 1.129674 2.448740 111 V 1.140312 2.491351 112 V 1.148107 2.912380 113 V 1.199610 2.731563 114 V 1.202978 2.410040 115 V 1.251518 2.443007 116 V 1.289961 2.614551 117 V 1.314316 3.088274 118 V 1.329323 2.513733 119 V 1.399912 2.550920 120 V 1.415027 2.593762 121 V 1.441393 2.613811 122 V 1.462974 2.614750 123 V 1.486727 2.665691 124 V 1.533133 2.751264 125 V 1.563865 2.815507 126 V 1.584145 2.784681 127 V 1.628993 2.826457 128 V 1.644026 2.794666 129 V 1.679841 2.875078 130 V 1.732433 2.883896 131 V 1.746846 2.873358 132 V 1.759796 3.108709 133 V 1.792162 3.008150 134 V 1.857997 3.081158 135 V 1.870890 3.167620 136 V 1.893822 3.375212 137 V 1.898631 3.266027 138 V 1.944165 3.272831 139 V 1.961281 3.453997 140 V 1.963135 3.439964 141 V 1.988874 3.731196 142 V 2.013161 3.677548 143 V 2.015461 3.676470 144 V 2.023234 3.500463 145 V 2.059266 3.569055 146 V 2.077817 3.498422 147 V 2.098787 3.469702 148 V 2.113561 3.535479 149 V 2.181226 3.674467 150 V 2.183719 3.631538 151 V 2.237847 3.551358 152 V 2.261894 3.625854 153 V 2.278230 3.580954 154 V 2.279619 3.533960 155 V 2.316278 3.724482 156 V 2.318615 3.591500 157 V 2.372395 3.754112 158 V 2.414595 3.847211 159 V 2.448610 3.809421 160 V 2.459893 3.794905 161 V 2.464062 3.874404 162 V 2.482326 3.840153 163 V 2.510882 4.035270 164 V 2.550409 3.953416 165 V 2.590773 4.382847 166 V 2.633654 4.414811 167 V 2.648743 4.252926 168 V 2.674129 4.230536 169 V 2.691907 4.389547 170 V 2.701512 4.314811 171 V 2.754762 4.306869 172 V 2.767588 4.287597 173 V 2.803453 4.638553 174 V 2.888693 4.501890 175 V 2.896754 4.660083 176 V 2.943395 4.756898 177 V 3.132757 4.935462 178 V 3.137587 4.878479 179 V 4.011874 10.923858 180 V 4.124317 10.774135 181 V 4.127728 10.127366 182 V 4.223116 10.317898 183 V 4.288362 10.231835 184 V 4.360761 10.435616 185 V 4.379898 10.329680 186 V 4.448619 10.394575 187 V 4.508999 10.502703 188 V 4.603247 10.567450 189 V 4.870946 11.529630 Total kinetic energy from orbitals= 4.958693033642D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|HNT14|08-Ma r-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-2.5787936524,0.0000582629,0.1735637032|C,-0.7166008407,-0.69167788 33,-0.8712383613|C,-0.7165818447,0.6917112037,-0.8712437094|H,-2.87719 08458,0.0000384216,1.2256341984|H,-0.3885569855,-1.3462331383,-1.66708 58567|H,-0.38857984,1.3462416584,-1.6671301926|H,-3.4676147578,0.00010 06398,-0.4821652211|O,-1.7804934037,1.1440597311,-0.0943689974|O,-1.78 05598028,-1.1440262479,-0.0944231843|C,0.7852250257,0.7058370681,1.529 1282295|C,1.1079117642,1.3663987148,0.357982974|C,1.1077288476,-1.3664 043843,0.3582189798|C,0.7850838242,-0.7056034909,1.5292395961|H,0.3184 687577,1.245567626,2.3492303777|H,0.3181972736,-1.2451118207,2.3494135 901|C,2.1155921571,0.7786790957,-0.6080790757|H,1.9442068299,1.1714165 445,-1.6193634076|H,3.1129143451,1.1398098656,-0.3215025637|C,2.115637 9605,-0.7789808029,-0.6077830735|H,1.9446039678,-1.1721127915,-1.61897 04554|H,3.1128911245,-1.1399319885,-0.3207379455|H,0.9702352481,-2.445 3409634,0.3057639315|H,0.9706058473,2.4453536795,0.305389464||Version= EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.544e-009|RMSF=3.128e -006|Dipole=0.0623993,0.0000207,-0.4248927|Quadrupole=0.4504253,-1.711 1119,1.2606866,-0.0002847,-2.126226,-0.0000161|PG=C01 [X(C9H12O2)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 2 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:59:56 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5787936524,0.0000582629,0.1735637032 C,0,-0.7166008407,-0.6916778833,-0.8712383613 C,0,-0.7165818447,0.6917112037,-0.8712437094 H,0,-2.8771908458,0.0000384216,1.2256341984 H,0,-0.3885569855,-1.3462331383,-1.6670858567 H,0,-0.38857984,1.3462416584,-1.6671301926 H,0,-3.4676147578,0.0001006398,-0.4821652211 O,0,-1.7804934037,1.1440597311,-0.0943689974 O,0,-1.7805598028,-1.1440262479,-0.0944231843 C,0,0.7852250257,0.7058370681,1.5291282295 C,0,1.1079117642,1.3663987148,0.357982974 C,0,1.1077288476,-1.3664043843,0.3582189798 C,0,0.7850838242,-0.7056034909,1.5292395961 H,0,0.3184687577,1.245567626,2.3492303777 H,0,0.3181972736,-1.2451118207,2.3494135901 C,0,2.1155921571,0.7786790957,-0.6080790757 H,0,1.9442068299,1.1714165445,-1.6193634076 H,0,3.1129143451,1.1398098656,-0.3215025637 C,0,2.1156379605,-0.7789808029,-0.6077830735 H,0,1.9446039678,-1.1721127915,-1.6189704554 H,0,3.1128911245,-1.1399319885,-0.3207379455 H,0,0.9702352481,-2.4453409634,0.3057639315 H,0,0.9706058473,2.4453536795,0.305389464 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3828 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4114 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.5146 calculate D2E/DX2 analytically ! ! R16 R(11,23) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3828 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.5146 calculate D2E/DX2 analytically ! ! R19 R(12,22) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0871 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5833 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.5618 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.5609 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8906 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8901 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2922 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2488 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9519 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 107.0504 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 116.461 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 88.5805 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 102.2626 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2481 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9504 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 107.0504 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 116.4622 calculate D2E/DX2 analytically ! ! A17 A(6,3,11) 88.5788 calculate D2E/DX2 analytically ! ! A18 A(8,3,11) 102.2665 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 105.838 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 105.8362 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 118.5418 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 120.1304 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 119.7617 calculate D2E/DX2 analytically ! ! A24 A(3,11,10) 97.3161 calculate D2E/DX2 analytically ! ! A25 A(3,11,16) 94.187 calculate D2E/DX2 analytically ! ! A26 A(3,11,23) 99.4822 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 120.6703 calculate D2E/DX2 analytically ! ! A28 A(10,11,23) 119.0004 calculate D2E/DX2 analytically ! ! A29 A(16,11,23) 115.9482 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 97.3172 calculate D2E/DX2 analytically ! ! A31 A(2,12,19) 94.1916 calculate D2E/DX2 analytically ! ! A32 A(2,12,22) 99.4791 calculate D2E/DX2 analytically ! ! A33 A(13,12,19) 120.667 calculate D2E/DX2 analytically ! ! A34 A(13,12,22) 119.0014 calculate D2E/DX2 analytically ! ! A35 A(19,12,22) 115.9493 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 118.5413 calculate D2E/DX2 analytically ! ! A37 A(10,13,15) 119.7618 calculate D2E/DX2 analytically ! ! A38 A(12,13,15) 120.1314 calculate D2E/DX2 analytically ! ! A39 A(11,16,17) 110.164 calculate D2E/DX2 analytically ! ! A40 A(11,16,18) 108.0591 calculate D2E/DX2 analytically ! ! A41 A(11,16,19) 112.8255 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3235 calculate D2E/DX2 analytically ! ! A43 A(17,16,19) 110.9626 calculate D2E/DX2 analytically ! ! A44 A(18,16,19) 109.1842 calculate D2E/DX2 analytically ! ! A45 A(12,19,16) 112.826 calculate D2E/DX2 analytically ! ! A46 A(12,19,20) 110.1658 calculate D2E/DX2 analytically ! ! A47 A(12,19,21) 108.0568 calculate D2E/DX2 analytically ! ! A48 A(16,19,20) 110.9627 calculate D2E/DX2 analytically ! ! A49 A(16,19,21) 109.1835 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 105.3241 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 136.1402 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -102.169 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 17.2746 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -136.1387 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 102.1714 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -17.2724 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0045 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 148.5387 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,11) -101.5681 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -148.5311 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0031 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,11) 109.8963 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,6) 101.5796 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,8) -109.8862 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,11) 0.007 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 10.7227 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -141.6243 calculate D2E/DX2 analytically ! ! D18 D(12,2,9,1) 123.7949 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,13) 57.0893 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,19) -64.5807 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,22) 178.2218 calculate D2E/DX2 analytically ! ! D22 D(5,2,12,13) -174.1773 calculate D2E/DX2 analytically ! ! D23 D(5,2,12,19) 64.1528 calculate D2E/DX2 analytically ! ! D24 D(5,2,12,22) -53.0447 calculate D2E/DX2 analytically ! ! D25 D(9,2,12,13) -57.3857 calculate D2E/DX2 analytically ! ! D26 D(9,2,12,19) -179.0557 calculate D2E/DX2 analytically ! ! D27 D(9,2,12,22) 63.7468 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) -10.728 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 141.6172 calculate D2E/DX2 analytically ! ! D30 D(11,3,8,1) -123.8016 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,10) -57.1013 calculate D2E/DX2 analytically ! ! D32 D(2,3,11,16) 64.5709 calculate D2E/DX2 analytically ! ! D33 D(2,3,11,23) -178.2332 calculate D2E/DX2 analytically ! ! D34 D(6,3,11,10) 174.1666 calculate D2E/DX2 analytically ! ! D35 D(6,3,11,16) -64.1612 calculate D2E/DX2 analytically ! ! D36 D(6,3,11,23) 53.0347 calculate D2E/DX2 analytically ! ! D37 D(8,3,11,10) 57.3738 calculate D2E/DX2 analytically ! ! D38 D(8,3,11,16) 179.046 calculate D2E/DX2 analytically ! ! D39 D(8,3,11,23) -63.7581 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,3) 66.0223 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,16) -33.2847 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,23) 171.1561 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,3) -99.6781 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,16) 161.0148 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,23) 5.4556 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,12) 0.0044 calculate D2E/DX2 analytically ! ! D47 D(11,10,13,15) -165.7529 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,12) 165.7589 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,15) 0.0016 calculate D2E/DX2 analytically ! ! D50 D(3,11,16,17) 55.0802 calculate D2E/DX2 analytically ! ! D51 D(3,11,16,18) 169.6528 calculate D2E/DX2 analytically ! ! D52 D(3,11,16,19) -69.5345 calculate D2E/DX2 analytically ! ! D53 D(10,11,16,17) 156.1419 calculate D2E/DX2 analytically ! ! D54 D(10,11,16,18) -89.2855 calculate D2E/DX2 analytically ! ! D55 D(10,11,16,19) 31.5273 calculate D2E/DX2 analytically ! ! D56 D(23,11,16,17) -47.5892 calculate D2E/DX2 analytically ! ! D57 D(23,11,16,18) 66.9834 calculate D2E/DX2 analytically ! ! D58 D(23,11,16,19) -172.2039 calculate D2E/DX2 analytically ! ! D59 D(2,12,13,10) -66.026 calculate D2E/DX2 analytically ! ! D60 D(2,12,13,15) 99.6771 calculate D2E/DX2 analytically ! ! D61 D(19,12,13,10) 33.2864 calculate D2E/DX2 analytically ! ! D62 D(19,12,13,15) -161.0104 calculate D2E/DX2 analytically ! ! D63 D(22,12,13,10) -171.157 calculate D2E/DX2 analytically ! ! D64 D(22,12,13,15) -5.4539 calculate D2E/DX2 analytically ! ! D65 D(2,12,19,16) 69.5145 calculate D2E/DX2 analytically ! ! D66 D(2,12,19,20) -55.102 calculate D2E/DX2 analytically ! ! D67 D(2,12,19,21) -169.675 calculate D2E/DX2 analytically ! ! D68 D(13,12,19,16) -31.5507 calculate D2E/DX2 analytically ! ! D69 D(13,12,19,20) -156.1672 calculate D2E/DX2 analytically ! ! D70 D(13,12,19,21) 89.2598 calculate D2E/DX2 analytically ! ! D71 D(22,12,19,16) 172.183 calculate D2E/DX2 analytically ! ! D72 D(22,12,19,20) 47.5665 calculate D2E/DX2 analytically ! ! D73 D(22,12,19,21) -67.0064 calculate D2E/DX2 analytically ! ! D74 D(11,16,19,12) 0.0159 calculate D2E/DX2 analytically ! ! D75 D(11,16,19,20) 124.1957 calculate D2E/DX2 analytically ! ! D76 D(11,16,19,21) -120.1499 calculate D2E/DX2 analytically ! ! D77 D(17,16,19,12) -124.1612 calculate D2E/DX2 analytically ! ! D78 D(17,16,19,20) 0.0186 calculate D2E/DX2 analytically ! ! D79 D(17,16,19,21) 115.673 calculate D2E/DX2 analytically ! ! D80 D(18,16,19,12) 120.1848 calculate D2E/DX2 analytically ! ! D81 D(18,16,19,20) -115.6355 calculate D2E/DX2 analytically ! ! D82 D(18,16,19,21) 0.019 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578794 0.000058 0.173564 2 6 0 -0.716601 -0.691678 -0.871238 3 6 0 -0.716582 0.691711 -0.871244 4 1 0 -2.877191 0.000038 1.225634 5 1 0 -0.388557 -1.346233 -1.667086 6 1 0 -0.388580 1.346242 -1.667130 7 1 0 -3.467615 0.000101 -0.482165 8 8 0 -1.780493 1.144060 -0.094369 9 8 0 -1.780560 -1.144026 -0.094423 10 6 0 0.785225 0.705837 1.529128 11 6 0 1.107912 1.366399 0.357983 12 6 0 1.107729 -1.366404 0.358219 13 6 0 0.785084 -0.705603 1.529240 14 1 0 0.318469 1.245568 2.349230 15 1 0 0.318197 -1.245112 2.349414 16 6 0 2.115592 0.778679 -0.608079 17 1 0 1.944207 1.171417 -1.619363 18 1 0 3.112914 1.139810 -0.321503 19 6 0 2.115638 -0.778981 -0.607783 20 1 0 1.944604 -1.172113 -1.618970 21 1 0 3.112891 -1.139932 -0.320738 22 1 0 0.970235 -2.445341 0.305764 23 1 0 0.970606 2.445354 0.305389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244521 0.000000 3 C 2.244513 1.383389 0.000000 4 H 1.093569 3.089255 3.089262 0.000000 5 H 3.161903 1.081401 2.212280 4.046427 0.000000 6 H 3.161867 2.212274 1.081402 4.046422 2.692475 7 H 1.104529 2.863217 2.863196 1.806981 3.563320 8 O 1.420497 2.259497 1.392861 2.062508 3.257681 9 O 1.420536 1.392864 2.259520 2.062531 2.109935 10 C 3.694902 3.157576 2.831503 3.742132 3.975493 11 C 3.936076 3.012559 2.301082 4.301256 3.701175 12 C 3.935958 2.301087 3.012562 4.301065 2.518162 13 C 3.694792 2.831527 3.157500 3.741973 3.464727 14 H 3.831312 3.898167 3.427760 3.609162 4.831988 15 H 3.831100 3.427783 3.898036 3.608848 4.079460 16 C 4.822289 3.201956 2.845704 5.375562 3.450726 17 H 5.004418 3.333273 2.805280 5.719442 3.432583 18 H 5.825776 4.280391 3.894618 6.290793 4.500145 19 C 4.822353 2.845805 3.202158 5.375559 2.777569 20 H 5.004827 2.805696 3.333893 5.719739 2.340144 21 H 5.825735 3.894739 4.280518 6.290619 3.757040 22 H 4.311967 2.702977 3.751239 4.650670 2.635620 23 H 4.312202 3.751278 2.703022 4.651017 4.484876 6 7 8 9 10 6 H 0.000000 7 H 3.563242 0.000000 8 O 2.109948 2.074947 0.000000 9 O 3.257676 2.074976 2.288086 0.000000 10 C 3.464679 4.757101 3.067685 3.555442 0.000000 11 C 2.518130 4.848511 2.932054 3.853592 1.382769 12 C 3.701274 4.848438 3.853452 2.931987 2.401920 13 C 3.975467 4.757017 3.555214 3.067739 1.411441 14 H 4.079363 4.889010 3.222906 4.010925 1.087078 15 H 4.831901 4.888841 4.010576 3.222939 2.167299 16 C 2.777516 5.638638 3.946756 4.375002 2.518499 17 H 2.339816 5.652700 4.024891 4.643340 3.387182 18 H 3.756832 6.680428 4.898678 5.404957 3.005213 19 C 3.451071 5.638746 4.375102 3.946790 2.922511 20 H 3.433391 5.653187 4.643858 4.025156 3.844656 21 H 4.500459 6.680478 5.404912 4.898683 3.499557 22 H 4.484951 5.127917 4.539869 3.069274 3.385376 23 H 2.635577 5.128090 3.069482 4.540089 2.134905 11 12 13 14 15 11 C 0.000000 12 C 2.732803 0.000000 13 C 2.401927 1.382768 0.000000 14 H 2.145434 3.377789 2.167299 0.000000 15 H 3.377785 2.145444 1.087078 2.490679 0.000000 16 C 1.514632 2.559473 2.922581 3.491893 4.009130 17 H 2.155761 3.324314 3.844538 4.289319 4.922876 18 H 2.129103 3.280838 3.499942 3.866901 4.542256 19 C 2.559467 1.514631 2.518457 4.009057 3.491860 20 H 3.324521 2.155780 3.387233 4.923019 4.289359 21 H 3.280594 2.129072 3.004953 4.541821 3.866663 22 H 3.814583 1.088926 2.134915 4.268883 2.458090 23 H 1.088927 3.814590 3.385374 2.458059 4.268865 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098723 1.746803 0.000000 19 C 1.557660 2.203800 2.181347 0.000000 20 H 2.203798 2.343529 2.897129 1.098319 0.000000 21 H 2.181339 2.897341 2.279742 1.098724 1.746808 22 H 3.541364 4.211374 4.223487 2.218845 2.505016 23 H 2.218834 2.505092 2.585909 3.541372 4.211638 21 22 23 21 H 0.000000 22 H 2.586034 0.000000 23 H 4.223233 4.890695 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 2.587504 0.000006 0.207532 2 6 0 0.755821 0.691676 -0.889920 3 6 0 0.755832 -0.691714 -0.889894 4 1 0 2.855804 0.000057 1.267677 5 1 0 0.450571 1.346205 -1.694807 6 1 0 0.450655 -1.346270 -1.694787 7 1 0 3.494647 -0.000031 -0.422606 8 8 0 1.797187 -1.144020 -0.083010 9 8 0 1.797204 1.144066 -0.083117 10 6 0 -0.813757 -0.705818 1.466714 11 6 0 -1.102929 -1.366414 0.286866 12 6 0 -1.102813 1.366389 0.287042 13 6 0 -0.813650 0.705622 1.466796 14 1 0 -0.370544 -1.245519 2.299795 15 1 0 -0.370333 1.245160 2.299927 16 6 0 -2.082688 -0.778740 -0.707529 17 1 0 -1.882550 -1.171497 -1.713510 18 1 0 -3.087763 -1.139887 -0.449476 19 6 0 -2.082777 0.778920 -0.707271 20 1 0 -1.883010 1.172033 -1.713184 21 1 0 -3.087811 1.139855 -0.448765 22 1 0 -0.963905 2.445327 0.238501 23 1 0 -0.964157 -2.445367 0.238232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534149 0.9990440 0.9274229 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.889673833422 0.000011026364 0.392178546640 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.889673833422 0.000011026364 0.392178546640 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.889673833422 0.000011026364 0.392178546640 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.889673833422 0.000011026364 0.392178546640 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428294151333 1.307077405501 -1.681705964902 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.428294151333 1.307077405501 -1.681705964902 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.428294151333 1.307077405501 -1.681705964902 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428294151333 1.307077405501 -1.681705964902 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.428316225604 -1.307149103758 -1.681655150320 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.428316225604 -1.307149103758 -1.681655150320 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.428316225604 -1.307149103758 -1.681655150320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.428316225604 -1.307149103758 -1.681655150320 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 5.396687634140 0.000107172380 2.395562988034 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 5.396687634140 0.000107172380 2.395562988034 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.851456017251 2.543958814185 -3.202721245666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.851456017251 2.543958814185 -3.202721245666 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.851613816139 -2.544081169514 -3.202683211304 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.851613816139 -2.544081169514 -3.202683211304 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.603926565280 -0.000059452301 -0.798609993115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.603926565280 -0.000059452301 -0.798609993115 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.396191342876 -2.161884399635 -0.156866681347 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.396191342876 -2.161884399635 -0.156866681347 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.396191342876 -2.161884399635 -0.156866681347 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.396191342876 -2.161884399635 -0.156866681347 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.396224302706 2.161971467299 -0.157067909512 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.396224302706 2.161971467299 -0.157067909512 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.396224302706 2.161971467299 -0.157067909512 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.396224302706 2.161971467299 -0.157067909512 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.537777013659 -1.333803035433 2.771688256081 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.537777013659 -1.333803035433 2.771688256081 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.537777013659 -1.333803035433 2.771688256081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.537777013659 -1.333803035433 2.771688256081 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -2.084233933649 -2.582148523233 0.542098245267 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -2.084233933649 -2.582148523233 0.542098245267 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -2.084233933649 -2.582148523233 0.542098245267 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -2.084233933649 -2.582148523233 0.542098245267 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.084015040458 2.582100924571 0.542431541095 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.084015040458 2.582100924571 0.542431541095 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.084015040458 2.582100924571 0.542431541095 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.084015040458 2.582100924571 0.542431541095 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.537575124366 1.333433083403 2.771843029965 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.537575124366 1.333433083403 2.771843029965 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.537575124366 1.333433083403 2.771843029965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.537575124366 1.333433083403 2.771843029965 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.700227550074 -2.353690199778 4.345983079319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.700227550074 -2.353690199778 4.345983079319 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -0.699828420686 2.353011856633 4.346232259979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -0.699828420686 2.353011856633 4.346232259979 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -3.935709987454 -1.471604765438 -1.337035761478 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 -3.935709987454 -1.471604765438 -1.337035761478 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 -3.935709987454 -1.471604765438 -1.337035761478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -3.935709987454 -1.471604765438 -1.337035761478 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -3.557503565315 -2.213807684822 -3.238064907047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -3.557503565315 -2.213807684822 -3.238064907047 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 -5.835025615450 -2.154073363356 -0.849386778643 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 -5.835025615450 -2.154073363356 -0.849386778643 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -3.935877379411 1.471945860402 -1.336548834167 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 -3.935877379411 1.471945860402 -1.336548834167 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 -3.935877379411 1.471945860402 -1.336548834167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -3.935877379411 1.471945860402 -1.336548834167 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.558372594162 2.214820942355 -3.237448948233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.558372594162 2.214820942355 -3.237448948233 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.835117956773 2.154014426587 -0.848043268729 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.835117956773 2.154014426587 -0.848043268729 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -1.821515937934 4.620999192059 0.450700817870 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -1.821515937934 4.620999192059 0.450700817870 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -1.821991945251 -4.621074310019 0.450192485319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -1.821991945251 -4.621074310019 0.450192485319 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1443011682 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_endotsB3LYPH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586541 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.00D-13 1.06D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.78D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12042 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20298 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31432 1.32932 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53313 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96128 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55041 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80345 2.88869 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01187 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00012 0.00034 0.04865 -0.00053 0.00000 3 2PX -0.00009 -0.00025 -0.00093 -0.00014 0.00000 4 2PY -0.00041 0.00014 0.00000 0.00000 0.00006 5 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00091 -0.00262 -0.01346 0.00269 0.00000 7 3PX 0.00027 0.00077 0.00021 -0.00125 0.00000 8 3PY 0.00112 -0.00039 0.00000 0.00000 0.00003 9 3PZ 0.00004 0.00010 0.00041 -0.00115 0.00000 10 4XX 0.00005 0.00014 -0.00874 0.00018 0.00000 11 4YY 0.00012 0.00036 -0.00875 0.00004 0.00000 12 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 13 4XY 0.00018 -0.00006 0.00000 0.00000 0.00004 14 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 15 4YZ 0.00006 -0.00002 0.00000 0.00000 0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70232 -0.70208 17 2S -0.00007 0.00029 -0.00037 0.03461 -0.03560 18 2PX -0.00016 0.00020 0.00006 0.00042 -0.00032 19 2PY -0.00004 0.00015 0.00013 0.00028 0.00007 20 2PZ -0.00012 0.00019 0.00003 0.00052 -0.00061 21 3S 0.00111 -0.00177 0.00100 -0.00728 0.01890 22 3PX 0.00089 -0.00070 0.00084 0.00005 -0.00002 23 3PY 0.00028 -0.00062 -0.00051 -0.00055 -0.00447 24 3PZ 0.00080 -0.00066 0.00071 -0.00060 0.00249 25 4XX -0.00006 0.00008 0.00012 -0.00638 0.00611 26 4YY -0.00014 0.00004 -0.00003 -0.00643 0.00589 27 4ZZ -0.00006 0.00002 -0.00006 -0.00635 0.00607 28 4XY -0.00001 0.00007 -0.00004 0.00009 0.00004 29 4XZ -0.00004 0.00006 0.00017 0.00020 -0.00020 30 4YZ 0.00000 0.00008 0.00001 -0.00008 0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70174 0.70266 32 2S 0.00023 0.00018 -0.00037 0.03459 0.03563 33 2PX 0.00025 0.00006 0.00006 0.00042 0.00032 34 2PY -0.00012 -0.00009 -0.00013 -0.00028 0.00007 35 2PZ 0.00021 0.00007 0.00003 0.00052 0.00061 36 3S -0.00197 -0.00071 0.00100 -0.00726 -0.01891 37 3PX -0.00113 0.00000 0.00084 0.00005 0.00002 38 3PY 0.00060 0.00031 0.00051 0.00056 -0.00447 39 3PZ -0.00104 -0.00003 0.00071 -0.00060 -0.00249 40 4XX 0.00010 0.00002 0.00012 -0.00638 -0.00611 41 4YY 0.00013 -0.00006 -0.00003 -0.00642 -0.00590 42 4ZZ 0.00006 -0.00002 -0.00006 -0.00634 -0.00608 43 4XY -0.00005 -0.00005 0.00004 -0.00009 0.00004 44 4XZ 0.00007 0.00002 0.00017 0.00020 0.00020 45 4YZ -0.00005 -0.00006 -0.00001 0.00008 0.00001 46 4 H 1S 0.00006 0.00016 -0.00017 -0.00001 0.00000 47 2S 0.00004 0.00013 0.00248 0.00023 0.00000 48 5 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 49 2S 0.00009 0.00005 0.00031 0.00163 -0.00089 50 6 H 1S 0.00005 0.00010 0.00006 -0.00027 -0.00008 51 2S -0.00004 0.00009 0.00031 0.00163 0.00089 52 7 H 1S 0.00004 0.00012 -0.00010 -0.00021 0.00000 53 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 54 8 O 1S 0.89299 0.43363 -0.00006 -0.00003 -0.00013 55 2S 0.02313 0.01132 0.00005 0.00011 -0.00031 56 2PX -0.00012 -0.00004 -0.00010 0.00010 0.00007 57 2PY 0.00080 0.00036 0.00000 0.00004 -0.00003 58 2PZ -0.00028 -0.00014 -0.00005 0.00003 0.00003 59 3S 0.01195 0.00551 0.00094 -0.00008 0.00324 60 3PX -0.00030 -0.00008 0.00058 -0.00043 -0.00052 61 3PY 0.00031 0.00025 -0.00045 -0.00072 0.00023 62 3PZ -0.00022 -0.00001 0.00039 0.00015 -0.00001 63 4XX -0.00740 -0.00359 -0.00014 -0.00015 -0.00034 64 4YY -0.00744 -0.00365 -0.00049 -0.00001 -0.00036 65 4ZZ -0.00740 -0.00354 0.00005 -0.00005 -0.00033 66 4XY -0.00003 -0.00001 -0.00025 0.00004 0.00016 67 4XZ -0.00002 -0.00002 -0.00017 -0.00030 -0.00037 68 4YZ 0.00001 0.00001 -0.00004 0.00014 0.00014 69 9 O 1S -0.43361 0.89300 -0.00006 -0.00003 0.00013 70 2S -0.01118 0.02320 0.00005 0.00011 0.00031 71 2PX 0.00007 -0.00011 -0.00010 0.00010 -0.00007 72 2PY 0.00040 -0.00078 0.00000 -0.00004 -0.00003 73 2PZ 0.00014 -0.00028 -0.00005 0.00003 -0.00003 74 3S -0.00598 0.01172 0.00094 -0.00008 -0.00324 75 3PX 0.00019 -0.00025 0.00058 -0.00043 0.00052 76 3PY 0.00009 -0.00038 0.00045 0.00072 0.00023 77 3PZ 0.00016 -0.00014 0.00039 0.00015 0.00001 78 4XX 0.00359 -0.00739 -0.00014 -0.00015 0.00034 79 4YY 0.00359 -0.00747 -0.00049 -0.00001 0.00036 80 4ZZ 0.00363 -0.00736 0.00005 -0.00005 0.00033 81 4XY -0.00002 0.00002 0.00025 -0.00004 0.00016 82 4XZ 0.00000 -0.00003 -0.00017 -0.00030 0.00037 83 4YZ 0.00000 -0.00001 0.00004 -0.00014 0.00014 84 10 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 85 2S 0.00008 -0.00001 -0.00003 -0.00021 -0.00032 86 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 87 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 88 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 89 3S -0.00094 0.00023 0.00056 0.00021 0.00042 90 3PX -0.00010 0.00001 0.00004 0.00015 0.00041 91 3PY -0.00028 0.00007 -0.00012 0.00018 0.00110 92 3PZ 0.00033 -0.00002 -0.00013 -0.00010 0.00054 93 4XX 0.00009 0.00002 -0.00003 -0.00015 -0.00015 94 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 95 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 96 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 97 4XZ -0.00001 -0.00001 0.00002 -0.00003 -0.00002 98 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 99 11 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 100 2S -0.00013 -0.00005 0.00008 -0.00040 -0.00093 101 2PX 0.00004 0.00003 0.00004 -0.00006 -0.00005 102 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 103 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 104 3S 0.00101 0.00024 -0.00054 0.00142 0.00418 105 3PX -0.00008 -0.00012 -0.00018 0.00077 0.00116 106 3PY 0.00042 0.00007 -0.00038 0.00027 0.00133 107 3PZ -0.00023 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H 1S 0.52925 185 2S 0.32172 186 22 H 1S 0.53316 187 2S 0.34211 188 23 H 1S 0.53316 189 2S 0.34212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653397 -0.062512 -0.062517 0.370048 0.005512 0.005511 2 C -0.062512 4.925809 0.511400 0.005085 0.363415 -0.045552 3 C -0.062517 0.511400 4.925824 0.005087 -0.045550 0.363411 4 H 0.370048 0.005085 0.005087 0.603073 -0.000316 -0.000316 5 H 0.005512 0.363415 -0.045550 -0.000316 0.566945 -0.000241 6 H 0.005511 -0.045552 0.363411 -0.000316 -0.000241 0.566947 7 H 0.344924 0.005054 0.005053 -0.067647 0.000721 0.000721 8 O 0.265680 -0.040898 0.232651 -0.034081 0.002095 -0.034865 9 O 0.265665 0.232653 -0.040899 -0.034079 -0.034867 0.002095 10 C 0.002093 -0.027134 -0.014277 -0.000027 0.001155 -0.000242 11 C 0.001062 -0.005098 0.108664 0.000223 0.001566 -0.025385 12 C 0.001062 0.108660 -0.005095 0.000223 -0.025382 0.001566 13 C 0.002094 -0.014274 -0.027137 -0.000027 -0.000242 0.001155 14 H 0.000109 0.000247 0.000046 0.000088 0.000012 -0.000105 15 H 0.000109 0.000047 0.000247 0.000088 -0.000105 0.000012 16 C 0.000003 -0.008676 -0.016328 -0.000003 0.000177 -0.002068 17 H -0.000011 0.000464 -0.005291 -0.000001 -0.000511 0.007915 18 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 19 C 0.000003 -0.016329 -0.008676 -0.000003 -0.002064 0.000177 20 H -0.000011 -0.005286 0.000463 -0.000001 0.007909 -0.000510 21 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 22 H -0.000074 -0.008924 0.000944 0.000003 0.000007 -0.000045 23 H -0.000074 0.000944 -0.008923 0.000003 -0.000045 0.000007 7 8 9 10 11 12 1 C 0.344924 0.265680 0.265665 0.002093 0.001062 0.001062 2 C 0.005054 -0.040898 0.232653 -0.027134 -0.005098 0.108660 3 C 0.005053 0.232651 -0.040899 -0.014277 0.108664 -0.005095 4 H -0.067647 -0.034081 -0.034079 -0.000027 0.000223 0.000223 5 H 0.000721 0.002095 -0.034867 0.001155 0.001566 -0.025382 6 H 0.000721 -0.034865 0.002095 -0.000242 -0.025385 0.001566 7 H 0.685962 -0.050474 -0.050473 0.000173 -0.000104 -0.000104 8 O -0.050474 8.198851 -0.046017 0.001625 -0.020439 -0.000064 9 O -0.050473 -0.046017 8.198879 0.002493 -0.000063 -0.020442 10 C 0.000173 0.001625 0.002493 4.863723 0.567580 -0.040453 11 C -0.000104 -0.020439 -0.000063 0.567580 4.996729 -0.023077 12 C -0.000104 -0.000064 -0.020442 -0.040453 -0.023077 4.996749 13 C 0.000173 0.002495 0.001624 0.513826 -0.040449 0.567568 14 H 0.000002 0.000455 -0.000013 0.366953 -0.049076 0.005863 15 H 0.000002 -0.000013 0.000455 -0.050070 0.005862 -0.049077 16 C 0.000003 0.000367 0.000172 -0.024796 0.371243 -0.035087 17 H 0.000001 0.000142 -0.000004 0.003489 -0.037714 0.001628 18 H 0.000000 -0.000024 -0.000001 -0.005804 -0.034287 0.002207 19 C 0.000003 0.000172 0.000367 -0.030115 -0.035092 0.371235 20 H 0.000001 -0.000004 0.000142 0.000899 0.001630 -0.037703 21 H 0.000000 -0.000001 -0.000024 0.001828 0.002204 -0.034293 22 H 0.000000 -0.000014 0.000695 0.007059 0.000197 0.361729 23 H 0.000000 0.000694 -0.000014 -0.038390 0.361727 0.000197 13 14 15 16 17 18 1 C 0.002094 0.000109 0.000109 0.000003 -0.000011 0.000000 2 C -0.014274 0.000247 0.000047 -0.008676 0.000464 0.000388 3 C -0.027137 0.000046 0.000247 -0.016328 -0.005291 0.002106 4 H -0.000027 0.000088 0.000088 -0.000003 -0.000001 0.000000 5 H -0.000242 0.000012 -0.000105 0.000177 -0.000511 0.000014 6 H 0.001155 -0.000105 0.000012 -0.002068 0.007915 -0.000275 7 H 0.000173 0.000002 0.000002 0.000003 0.000001 0.000000 8 O 0.002495 0.000455 -0.000013 0.000367 0.000142 -0.000024 9 O 0.001624 -0.000013 0.000455 0.000172 -0.000004 -0.000001 10 C 0.513826 0.366953 -0.050070 -0.024796 0.003489 -0.005804 11 C -0.040449 -0.049076 0.005862 0.371243 -0.037714 -0.034287 12 C 0.567568 0.005863 -0.049077 -0.035087 0.001628 0.002207 13 C 4.863750 -0.050070 0.366954 -0.030120 0.000899 0.001826 14 H -0.050070 0.612035 -0.007056 0.005622 -0.000185 -0.000064 15 H 0.366954 -0.007056 0.612034 -0.000116 0.000016 -0.000002 16 C -0.030120 0.005622 -0.000116 5.075089 0.356906 0.368641 17 H 0.000899 -0.000185 0.000016 0.356906 0.625259 -0.043451 18 H 0.001826 -0.000064 -0.000002 0.368641 -0.043451 0.601472 19 C -0.024797 -0.000116 0.005622 0.329147 -0.028744 -0.035153 20 H 0.003490 0.000016 -0.000185 -0.028745 -0.011487 0.004710 21 H -0.005809 -0.000002 -0.000064 -0.035156 0.004712 -0.010679 22 H -0.038391 -0.000146 -0.007911 0.005215 -0.000165 -0.000109 23 H 0.007059 -0.007911 -0.000146 -0.053193 -0.001210 -0.000543 19 20 21 22 23 1 C 0.000003 -0.000011 0.000000 -0.000074 -0.000074 2 C -0.016329 -0.005286 0.002106 -0.008924 0.000944 3 C -0.008676 0.000463 0.000388 0.000944 -0.008923 4 H -0.000003 -0.000001 0.000000 0.000003 0.000003 5 H -0.002064 0.007909 -0.000275 0.000007 -0.000045 6 H 0.000177 -0.000510 0.000014 -0.000045 0.000007 7 H 0.000003 0.000001 0.000000 0.000000 0.000000 8 O 0.000172 -0.000004 -0.000001 -0.000014 0.000694 9 O 0.000367 0.000142 -0.000024 0.000695 -0.000014 10 C -0.030115 0.000899 0.001828 0.007059 -0.038390 11 C -0.035092 0.001630 0.002204 0.000197 0.361727 12 C 0.371235 -0.037703 -0.034293 0.361729 0.000197 13 C -0.024797 0.003490 -0.005809 -0.038391 0.007059 14 H -0.000116 0.000016 -0.000002 -0.000146 -0.007911 15 H 0.005622 -0.000185 -0.000064 -0.007911 -0.000146 16 C 0.329147 -0.028745 -0.035156 0.005215 -0.053193 17 H -0.028744 -0.011487 0.004712 -0.000165 -0.001210 18 H -0.035153 0.004710 -0.010679 -0.000109 -0.000543 19 C 5.075078 0.356915 0.368644 -0.053191 0.005215 20 H 0.356915 0.625235 -0.043448 -0.001213 -0.000165 21 H 0.368644 -0.043448 0.601472 -0.000541 -0.000109 22 H -0.053191 -0.001213 -0.000541 0.610152 -0.000003 23 H 0.005215 -0.000165 -0.000109 -0.000003 0.610157 Mulliken charges: 1 1 C 0.207926 2 C 0.078413 3 C 0.078407 4 H 0.152578 5 H 0.160070 6 H 0.160072 7 H 0.126011 8 O -0.478332 9 O -0.478343 10 C -0.101588 11 C -0.147904 12 C -0.147909 13 C -0.101599 14 H 0.123298 15 H 0.123299 16 C -0.278295 17 H 0.127342 18 H 0.149025 19 C -0.278299 20 H 0.127348 21 H 0.149031 22 H 0.124727 23 H 0.124723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486515 2 C 0.238483 3 C 0.238479 8 O -0.478332 9 O -0.478343 10 C 0.021710 11 C -0.023182 12 C -0.023182 13 C 0.021700 16 C -0.001928 19 C -0.001920 APT charges: 1 1 C 0.812950 2 C 0.311539 3 C 0.311533 4 H -0.052743 5 H 0.010292 6 H 0.010285 7 H -0.128400 8 O -0.647147 9 O -0.647129 10 C -0.068040 11 C 0.096361 12 C 0.096366 13 C -0.068065 14 H 0.007986 15 H 0.007985 16 C 0.094286 17 H -0.045916 18 H -0.051912 19 C 0.094283 20 H -0.045909 21 H -0.051917 22 H -0.023340 23 H -0.023348 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631807 2 C 0.321831 3 C 0.321818 8 O -0.647147 9 O -0.647129 10 C -0.060054 11 C 0.073013 12 C 0.073027 13 C -0.060080 16 C -0.003542 19 C -0.003544 Electronic spatial extent (au): = 1485.1762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= -0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3029 ZZ= -62.1437 XY= -0.0003 XZ= 2.8242 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8577 XY= -0.0003 XZ= 2.8242 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7699 YYY= -0.0007 ZZZ= -0.9028 XYY= -4.0793 XXY= -0.0006 XXZ= 0.4498 XZZ= 11.0203 YZZ= 0.0001 YYZ= -2.8066 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9087 YYYY= -453.5186 ZZZZ= -374.8220 XXXY= -0.0004 XXXZ= 18.8612 YYYX= 0.0006 YYYZ= -0.0007 ZZZX= 10.3952 ZZZY= -0.0027 XXYY= -281.2239 XXZZ= -255.2295 YYZZ= -134.5011 XXYZ= 0.0025 YYXZ= 1.1861 ZZXY= -0.0005 N-N= 6.491443011682D+02 E-N=-2.463396366808D+03 KE= 4.958693030453D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026224 2 O -19.168144 29.026395 3 O -10.286019 15.888299 4 O -10.237377 15.880865 5 O -10.236769 15.892190 6 O -10.185785 15.881677 7 O -10.185615 15.887771 8 O -10.184998 15.891271 9 O -10.184983 15.885143 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290467 13 O -1.006406 2.783784 14 O -0.830583 1.393775 15 O -0.761100 1.732931 16 O -0.735993 1.473514 17 O -0.729959 1.511909 18 O -0.641462 1.871431 19 O -0.607851 1.696433 20 O -0.606735 1.505452 21 O -0.585296 1.405902 22 O -0.528811 1.344200 23 O -0.500669 1.235665 24 O -0.494694 0.988517 25 O -0.470844 1.372454 26 O -0.453095 1.129696 27 O -0.451443 1.558055 28 O -0.439882 1.455855 29 O -0.408474 1.373781 30 O -0.397519 1.222877 31 O -0.388483 1.335209 32 O -0.379531 1.738098 33 O -0.362683 1.577352 34 O -0.351210 2.030278 35 O -0.345826 1.372109 36 O -0.328499 2.080165 37 O -0.322521 1.474693 38 O -0.317249 1.376122 39 O -0.274651 1.485673 40 O -0.196482 1.364425 41 O -0.190516 1.731292 42 V -0.004624 1.485908 43 V 0.015433 1.609512 44 V 0.081001 0.915250 45 V 0.109307 1.687677 46 V 0.112675 1.183784 47 V 0.119652 0.934082 48 V 0.130577 1.027774 49 V 0.133833 1.168547 50 V 0.145666 1.769691 51 V 0.154504 1.476320 52 V 0.169647 1.340531 53 V 0.171651 1.166057 54 V 0.175191 1.480615 55 V 0.180020 1.673881 56 V 0.197235 1.280011 57 V 0.202998 1.210220 58 V 0.212511 2.247445 59 V 0.242897 1.377346 60 V 0.243185 1.426386 61 V 0.247894 1.298387 62 V 0.305766 1.659868 63 V 0.317432 1.461577 64 V 0.328671 1.784446 65 V 0.375849 2.420489 66 V 0.435525 1.974865 67 V 0.470778 1.836058 68 V 0.482680 1.849502 69 V 0.487321 1.723738 70 V 0.505735 1.943644 71 V 0.530409 2.088992 72 V 0.534100 2.108860 73 V 0.546824 2.682784 74 V 0.570172 2.010577 75 V 0.573646 2.105209 76 V 0.582497 1.892930 77 V 0.582920 2.333104 78 V 0.605969 2.037498 79 V 0.626450 1.941515 80 V 0.646685 2.544740 81 V 0.651716 2.585733 82 V 0.680282 2.396458 83 V 0.691770 2.207440 84 V 0.725478 2.419968 85 V 0.738150 2.502919 86 V 0.747096 2.102223 87 V 0.763052 2.595392 88 V 0.804862 2.689994 89 V 0.813021 2.493288 90 V 0.824739 2.636257 91 V 0.835673 2.550299 92 V 0.847816 2.543881 93 V 0.849115 2.717489 94 V 0.859118 2.467548 95 V 0.866606 2.758923 96 V 0.882302 2.477162 97 V 0.888054 2.763374 98 V 0.891083 2.716587 99 V 0.897252 2.421016 100 V 0.904019 2.640387 101 V 0.919498 2.645902 102 V 0.950554 2.581719 103 V 0.962274 2.723156 104 V 0.973370 2.502621 105 V 0.985605 2.701914 106 V 1.011348 2.626821 107 V 1.053434 2.444097 108 V 1.076119 2.863430 109 V 1.120422 2.670320 110 V 1.129674 2.448740 111 V 1.140312 2.491351 112 V 1.148107 2.912380 113 V 1.199610 2.731563 114 V 1.202978 2.410040 115 V 1.251518 2.443007 116 V 1.289961 2.614552 117 V 1.314316 3.088274 118 V 1.329323 2.513733 119 V 1.399912 2.550920 120 V 1.415027 2.593762 121 V 1.441393 2.613811 122 V 1.462974 2.614750 123 V 1.486727 2.665691 124 V 1.533133 2.751264 125 V 1.563865 2.815507 126 V 1.584145 2.784681 127 V 1.628993 2.826457 128 V 1.644026 2.794665 129 V 1.679841 2.875078 130 V 1.732433 2.883896 131 V 1.746846 2.873358 132 V 1.759796 3.108709 133 V 1.792162 3.008150 134 V 1.857997 3.081158 135 V 1.870890 3.167620 136 V 1.893822 3.375212 137 V 1.898631 3.266027 138 V 1.944165 3.272831 139 V 1.961281 3.453997 140 V 1.963135 3.439964 141 V 1.988874 3.731196 142 V 2.013161 3.677548 143 V 2.015461 3.676470 144 V 2.023234 3.500463 145 V 2.059266 3.569055 146 V 2.077817 3.498422 147 V 2.098787 3.469702 148 V 2.113561 3.535479 149 V 2.181226 3.674467 150 V 2.183719 3.631538 151 V 2.237848 3.551358 152 V 2.261894 3.625854 153 V 2.278230 3.580954 154 V 2.279619 3.533960 155 V 2.316278 3.724482 156 V 2.318615 3.591500 157 V 2.372395 3.754112 158 V 2.414595 3.847211 159 V 2.448610 3.809420 160 V 2.459893 3.794905 161 V 2.464062 3.874404 162 V 2.482326 3.840153 163 V 2.510882 4.035270 164 V 2.550409 3.953416 165 V 2.590773 4.382847 166 V 2.633654 4.414811 167 V 2.648743 4.252926 168 V 2.674129 4.230536 169 V 2.691907 4.389547 170 V 2.701512 4.314811 171 V 2.754762 4.306868 172 V 2.767588 4.287597 173 V 2.803453 4.638553 174 V 2.888693 4.501890 175 V 2.896754 4.660083 176 V 2.943395 4.756898 177 V 3.132757 4.935463 178 V 3.137587 4.878478 179 V 4.011874 10.923858 180 V 4.124317 10.774135 181 V 4.127728 10.127366 182 V 4.223116 10.317898 183 V 4.288362 10.231835 184 V 4.360761 10.435617 185 V 4.379898 10.329680 186 V 4.448619 10.394575 187 V 4.508999 10.502703 188 V 4.603247 10.567450 189 V 4.870946 11.529630 Total kinetic energy from orbitals= 4.958693030453D+02 Exact polarizability: 113.355 0.001 96.187 -1.770 0.001 95.221 Approx polarizability: 162.472 0.002 176.002 -16.888 0.001 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.8766 -6.4484 -4.6914 -4.6134 -0.0013 -0.0011 Low frequencies --- -0.0011 65.8706 111.1126 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1844151 6.7634779 5.4546380 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.8766 65.8601 111.1120 Red. masses -- 7.0573 3.4202 2.2872 Frc consts -- 1.1281 0.0087 0.0166 IR Inten -- 0.5112 0.3410 1.2872 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 2 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 4 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 5 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 6 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 7 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 8 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 10 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 11 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 12 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 13 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 14 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 15 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 16 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 17 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 18 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 19 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 20 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 21 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 22 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 23 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 4 5 6 A A A Frequencies -- 131.8542 162.6149 167.6305 Red. masses -- 4.4016 2.6035 4.6580 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 2 6 -0.07 0.05 0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 3 6 0.07 0.05 -0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.00 0.00 0.00 0.09 0.00 0.20 0.00 -0.08 5 1 0.00 0.04 0.03 -0.01 0.04 -0.01 0.13 0.02 -0.07 6 1 0.00 0.04 -0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 7 1 0.00 0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 8 8 0.06 0.05 -0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 9 8 -0.06 0.05 0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 10 6 -0.08 -0.04 0.04 0.04 -0.09 -0.03 0.22 0.00 -0.13 11 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 12 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 13 6 0.08 -0.04 -0.04 -0.04 -0.09 0.03 0.22 0.00 -0.13 14 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 15 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 16 6 -0.14 -0.02 0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 17 1 -0.22 -0.16 0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 18 1 -0.20 0.18 0.12 -0.09 0.18 0.39 -0.05 0.00 0.14 19 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 20 1 0.22 -0.16 -0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 21 1 0.20 0.18 -0.12 0.09 0.18 -0.39 -0.05 0.00 0.14 22 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 23 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 7 8 9 A A A Frequencies -- 232.5480 264.5600 391.1397 Red. masses -- 4.1723 4.1079 3.2719 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 2 6 -0.08 -0.18 -0.03 0.08 0.01 0.07 -0.11 0.00 0.17 3 6 0.08 -0.18 0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 4 1 0.00 0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 5 1 -0.15 -0.25 -0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 6 1 0.15 -0.25 0.05 0.13 0.03 0.02 -0.16 0.03 0.17 7 1 0.00 0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 8 8 0.20 -0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 9 8 -0.20 -0.05 0.04 0.16 0.00 0.00 0.05 0.01 -0.04 10 6 0.05 -0.01 -0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 11 6 0.07 0.06 -0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 12 6 -0.07 0.06 0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 13 6 -0.05 -0.01 0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 14 1 0.08 -0.02 -0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 15 1 -0.08 -0.02 0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 16 6 -0.05 0.12 0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 17 1 -0.28 0.05 0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 18 1 -0.02 0.21 0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 19 6 0.05 0.12 -0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 20 1 0.28 0.05 -0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 21 1 0.02 0.21 -0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 22 1 -0.01 0.05 0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 23 1 0.01 0.05 -0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 10 11 12 A A A Frequencies -- 527.5285 549.2828 582.5710 Red. masses -- 3.2824 5.4811 3.8359 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0238 0.0083 1.1332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 2 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 3 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 4 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 5 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 6 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 7 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 8 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 9 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 10 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 11 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 12 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.04 13 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.02 14 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 15 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.00 -0.09 16 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 17 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 18 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 19 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 20 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 21 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 22 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 23 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 13 14 15 A A A Frequencies -- 597.3751 700.9836 744.6224 Red. masses -- 5.4914 1.1696 6.5798 Frc consts -- 1.1546 0.3386 2.1495 IR Inten -- 2.4060 19.8448 1.5309 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.07 2 6 0.06 0.02 -0.08 -0.01 0.02 -0.02 -0.11 -0.03 -0.07 3 6 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 -0.11 0.03 -0.07 4 1 0.02 0.00 0.00 0.01 0.00 0.01 0.08 0.00 0.12 5 1 0.20 0.01 -0.15 0.25 -0.06 -0.20 0.01 0.27 0.12 6 1 0.20 -0.01 -0.15 0.25 0.06 -0.20 0.01 -0.27 0.12 7 1 0.00 0.00 -0.01 0.03 0.00 0.02 0.38 0.00 0.27 8 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 0.39 0.01 9 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 -0.39 0.01 10 6 0.08 0.03 0.22 0.05 0.01 -0.01 -0.03 0.00 0.01 11 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 12 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 0.01 0.00 13 6 0.08 -0.03 0.22 0.05 -0.01 -0.01 -0.03 0.00 0.01 14 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 0.20 0.05 -0.09 15 1 0.04 0.22 0.08 -0.37 0.04 0.18 0.20 -0.05 -0.09 16 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 17 1 0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 0.02 0.01 18 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 19 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 20 1 0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 -0.02 0.01 21 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 22 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 0.17 -0.02 -0.07 23 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 0.17 0.02 -0.07 16 17 18 A A A Frequencies -- 781.1859 817.5766 818.3653 Red. masses -- 1.1467 1.6023 1.5540 Frc consts -- 0.4123 0.6310 0.6132 IR Inten -- 15.4399 0.9892 26.5774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 3 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 4 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 0.38 -0.18 -0.33 0.00 -0.02 0.04 0.40 -0.20 -0.48 6 1 0.38 0.18 -0.33 0.00 -0.02 -0.04 -0.40 -0.20 0.48 7 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 8 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 -0.01 -0.03 -0.01 9 8 0.00 0.01 0.00 0.03 0.03 0.02 0.01 -0.03 0.01 10 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 11 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 12 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 13 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 14 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 15 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 16 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 18 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 19 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 20 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 21 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 22 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 23 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 19 20 21 A A A Frequencies -- 837.5979 849.3891 866.8284 Red. masses -- 1.9909 1.6201 3.8486 Frc consts -- 0.8230 0.6887 1.7038 IR Inten -- 0.6363 1.7947 11.9648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 2 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 3 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 5 1 -0.10 0.06 0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 6 1 -0.10 -0.06 0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 7 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 10 6 -0.02 0.01 -0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 11 6 -0.01 0.07 -0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 12 6 -0.01 -0.07 -0.05 0.06 0.06 0.01 0.01 -0.03 0.00 13 6 -0.02 -0.01 -0.06 0.04 0.01 0.01 -0.04 0.01 0.03 14 1 -0.09 -0.02 -0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 15 1 -0.09 0.02 -0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 16 6 0.02 0.12 0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 17 1 0.34 0.41 0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 18 1 0.04 -0.18 -0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 19 6 0.02 -0.12 0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 20 1 0.34 -0.41 0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 21 1 0.04 0.18 -0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 22 1 -0.17 -0.06 -0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 23 1 -0.17 0.06 -0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 22 23 24 A A A Frequencies -- 925.8601 961.4558 961.7340 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6576 0.1788 0.7999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 2 6 0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 3 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 4 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 1 -0.05 0.03 0.06 -0.09 0.16 0.12 -0.03 0.00 -0.01 6 1 0.05 0.03 -0.06 -0.09 -0.16 0.12 0.03 0.01 0.01 7 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 10 6 -0.02 -0.04 -0.05 -0.06 0.02 0.01 -0.12 0.04 -0.03 11 6 -0.08 0.13 -0.03 0.08 0.00 -0.01 0.02 -0.10 0.00 12 6 0.08 0.13 0.03 0.08 0.00 -0.01 -0.02 -0.10 0.00 13 6 0.02 -0.04 0.05 -0.05 -0.02 0.01 0.12 0.04 0.03 14 1 0.10 -0.23 -0.24 0.31 0.09 -0.14 0.53 0.12 -0.32 15 1 -0.10 -0.23 0.24 0.31 -0.09 -0.14 -0.53 0.12 0.32 16 6 0.10 -0.04 0.11 -0.02 -0.04 -0.01 0.07 0.04 0.01 17 1 0.21 -0.25 0.21 0.01 0.03 -0.03 -0.09 0.06 -0.03 18 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 0.08 0.07 0.11 19 6 -0.10 -0.04 -0.11 -0.02 0.04 -0.01 -0.07 0.04 -0.01 20 1 -0.21 -0.25 -0.21 0.01 -0.03 -0.03 0.09 0.06 0.03 21 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 -0.08 0.07 -0.11 22 1 0.26 0.11 0.08 -0.40 0.08 0.35 0.05 -0.11 -0.11 23 1 -0.26 0.11 -0.08 -0.40 -0.08 0.35 -0.04 -0.11 0.11 25 26 27 A A A Frequencies -- 972.1343 1008.1312 1016.8969 Red. masses -- 3.5431 1.7772 5.8219 Frc consts -- 1.9728 1.0642 3.5470 IR Inten -- 62.0189 6.3580 2.3059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 2 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 3 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 4 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 5 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 6 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 7 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.20 8 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 9 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 10 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 11 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 12 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 13 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 14 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 15 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 16 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 17 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 18 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 19 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 20 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 21 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 22 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 23 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 28 29 30 A A A Frequencies -- 1024.9463 1051.8529 1072.3488 Red. masses -- 2.8539 2.0157 1.8903 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6103 5.3951 82.5969 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 2 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 3 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 4 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 5 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 6 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 7 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 8 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 9 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 10 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 11 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 12 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 13 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 14 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 15 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 16 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 17 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 18 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 19 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 20 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 21 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 22 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 23 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 31 32 33 A A A Frequencies -- 1080.2055 1111.3725 1163.9691 Red. masses -- 3.0197 1.7462 1.5058 Frc consts -- 2.0760 1.2708 1.2020 IR Inten -- 1.4128 4.7908 9.4444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 2 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 3 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 4 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 5 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 6 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 7 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 8 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 9 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 10 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 12 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 13 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 14 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 15 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 16 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 17 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 18 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 19 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 20 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 21 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 22 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 23 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 34 35 36 A A A Frequencies -- 1187.6603 1191.3274 1198.8554 Red. masses -- 1.1789 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2482 0.0073 235.7018 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 2 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 3 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 4 1 0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 0.04 5 1 0.03 0.06 0.07 0.03 0.00 -0.01 0.37 0.35 0.20 6 1 0.03 -0.06 0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 7 1 -0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 -0.05 8 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 9 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 10 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 12 6 0.00 0.00 -0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 13 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 14 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.03 -0.21 -0.13 15 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.12 16 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 17 1 0.14 -0.28 0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 18 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 19 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 21 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 22 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 23 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 37 38 39 A A A Frequencies -- 1212.5796 1233.9279 1290.5965 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3209 4.8119 3.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 3 6 -0.02 0.00 -0.03 0.01 0.00 0.00 0.01 -0.01 0.01 4 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 6 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 7 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 8 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 12 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 14 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 15 1 0.00 0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 17 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 18 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 19 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 20 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 21 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 22 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 23 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 40 41 42 A A A Frequencies -- 1305.0105 1324.0212 1370.2921 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8563 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 4 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 6 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 7 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 11 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 12 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 13 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 14 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 15 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 16 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 17 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 18 1 -0.02 0.07 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 19 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 20 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 21 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 22 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 23 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 43 44 45 A A A Frequencies -- 1405.1408 1459.6424 1461.2713 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6900 3.5777 IR Inten -- 2.7881 5.4395 58.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 2 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 3 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 4 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 5 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 6 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 7 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 8 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 9 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 10 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 11 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 12 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 13 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 14 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 15 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 16 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 17 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 18 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 19 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 20 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 21 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 22 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 23 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 46 47 48 A A A Frequencies -- 1483.5629 1518.1588 1539.0066 Red. masses -- 1.8469 1.0984 1.2155 Frc consts -- 2.3950 1.4916 1.6963 IR Inten -- 9.7008 0.8049 9.8849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 5 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 6 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 7 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 11 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 12 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 13 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 14 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 15 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 16 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 17 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 18 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 19 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 20 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 21 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 22 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 23 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 49 50 51 A A A Frequencies -- 1568.9779 1573.4700 1613.1521 Red. masses -- 2.6940 1.2347 3.8026 Frc consts -- 3.9073 1.8010 5.8301 IR Inten -- 18.6475 1.1963 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 3 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 4 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 5 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 6 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 7 1 0.23 0.00 0.36 0.38 0.00 0.57 0.00 0.00 0.00 8 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.22 11 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 12 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 13 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 14 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 15 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 16 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 17 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 18 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 19 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 20 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 21 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 22 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 23 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 52 53 54 A A A Frequencies -- 2966.7072 3016.5019 3032.3295 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.7057 36.2162 76.4843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 17 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.16 0.43 18 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.48 0.16 -0.14 19 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 20 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.41 21 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.50 -0.17 -0.14 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 55 56 57 A A A Frequencies -- 3033.4193 3058.2858 3111.4821 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2504 IR Inten -- 3.7374 54.7748 40.9722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.11 0.20 0.53 -0.10 0.19 0.49 0.00 0.00 0.00 18 1 -0.37 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 19 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 20 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 21 1 0.35 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3554 3163.3334 3182.8051 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0004 2.4068 29.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 11 6 -0.01 0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 12 6 0.01 0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 13 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.02 0.02 0.04 14 1 -0.13 0.16 -0.24 -0.08 0.10 -0.16 0.26 -0.31 0.49 15 1 0.13 0.16 0.24 -0.08 -0.11 -0.16 -0.26 -0.31 -0.49 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 0.01 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 1 -0.08 -0.62 0.03 0.09 0.67 -0.03 -0.04 -0.31 0.02 23 1 0.09 -0.62 -0.03 0.09 -0.66 -0.03 0.04 -0.31 -0.02 61 62 63 A A A Frequencies -- 3198.6369 3240.2495 3259.6323 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7381 6.9028 IR Inten -- 25.2843 0.3583 8.2267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.21 -0.43 0.51 0.20 -0.44 0.51 6 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 23 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.890361806.468161945.97439 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00001 Z -0.02684 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.1 (Joules/Mol) 121.38769 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.87 189.71 233.97 241.18 (Kelvin) 334.58 380.64 562.76 758.99 790.29 838.19 859.49 1008.56 1071.34 1123.95 1176.31 1177.44 1205.12 1222.08 1247.17 1332.10 1383.32 1383.72 1398.68 1450.47 1463.09 1474.67 1513.38 1542.87 1554.17 1599.02 1674.69 1708.78 1714.05 1724.88 1744.63 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.44 2134.51 2184.29 2214.28 2257.41 2263.87 2320.96 4268.42 4340.07 4362.84 4364.41 4400.19 4476.72 4547.04 4551.33 4579.34 4602.12 4661.99 4689.88 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133119D-72 -72.875762 -167.802642 Total V=0 0.126453D+17 16.101928 37.076058 Vib (Bot) 0.279910D-86 -86.552981 -199.295604 Vib (Bot) 1 0.313324D+01 0.495993 1.142067 Vib (Bot) 2 0.184285D+01 0.265491 0.611316 Vib (Bot) 3 0.154542D+01 0.189046 0.435295 Vib (Bot) 4 0.124221D+01 0.094195 0.216892 Vib (Bot) 5 0.120313D+01 0.080312 0.184924 Vib (Bot) 6 0.846010D+00 -0.072625 -0.167224 Vib (Bot) 7 0.732511D+00 -0.135186 -0.311277 Vib (Bot) 8 0.458620D+00 -0.338547 -0.779533 Vib (Bot) 9 0.303864D+00 -0.517321 -1.191175 Vib (Bot) 10 0.285901D+00 -0.543784 -1.252109 Vib (Bot) 11 0.260895D+00 -0.583535 -1.343639 Vib (Bot) 12 0.250634D+00 -0.600959 -1.383760 Vib (V=0) 0.265894D+03 2.424708 5.583096 Vib (V=0) 1 0.367288D+01 0.565007 1.300977 Vib (V=0) 2 0.240948D+01 0.381923 0.879411 Vib (V=0) 3 0.212429D+01 0.327214 0.753438 Vib (V=0) 4 0.183906D+01 0.264596 0.609255 Vib (V=0) 5 0.180289D+01 0.255969 0.589389 Vib (V=0) 6 0.148272D+01 0.171058 0.393876 Vib (V=0) 7 0.138689D+01 0.142042 0.327063 Vib (V=0) 8 0.117848D+01 0.071322 0.164224 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073221 Vib (V=0) 11 0.106397D+01 0.026931 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645120D+06 5.809640 13.377191 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002690 -0.000012886 0.000002316 2 6 -0.000005638 -0.000003124 -0.000001101 3 6 -0.000005925 -0.000001633 -0.000002921 4 1 0.000001074 0.000000114 0.000002499 5 1 -0.000000179 0.000000451 -0.000000389 6 1 0.000000032 0.000000782 0.000001206 7 1 -0.000000287 -0.000001485 0.000001947 8 8 0.000008303 0.000011546 0.000000426 9 8 -0.000000092 0.000005946 0.000001993 10 6 -0.000000396 0.000002150 -0.000003041 11 6 0.000005490 -0.000001124 0.000004943 12 6 0.000003711 0.000002357 0.000004158 13 6 0.000000362 -0.000002526 -0.000003026 14 1 0.000001320 -0.000000074 -0.000000073 15 1 0.000000863 -0.000000128 -0.000000249 16 6 -0.000002563 0.000000838 -0.000001780 17 1 0.000000070 0.000000601 -0.000001025 18 1 -0.000000470 0.000000172 -0.000001182 19 6 -0.000000748 -0.000000889 -0.000000626 20 1 -0.000001565 0.000000107 -0.000000993 21 1 -0.000000054 -0.000000946 -0.000002176 22 1 0.000000204 -0.000000001 0.000000169 23 1 -0.000000822 -0.000000248 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012886 RMS 0.000003131 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011114 RMS 0.000001284 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01925 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40584 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56944 0.56944 -0.17309 0.17307 0.15255 D17 D61 D41 D55 D68 1 -0.15253 -0.12040 0.12040 -0.11464 0.11463 Angle between quadratic step and forces= 84.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011970 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68435 0.00001 0.00000 0.00005 0.00005 2.68440 R4 2.68442 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R5 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R6 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R8 4.34842 0.00000 0.00000 -0.00010 -0.00010 4.34833 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R11 4.34841 0.00000 0.00000 -0.00009 -0.00009 4.34832 R12 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R13 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R16 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R17 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R18 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A2 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A3 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A4 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A5 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A6 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A7 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A8 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A9 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A10 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A11 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A12 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A13 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A14 1.90154 0.00000 0.00000 0.00001 0.00001 1.90156 A15 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A16 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A17 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A18 1.78489 0.00000 0.00000 -0.00005 -0.00005 1.78483 A19 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 A20 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A21 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A22 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A23 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A24 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A25 1.64387 0.00000 0.00000 0.00006 0.00006 1.64394 A26 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A27 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A28 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A29 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A30 1.69851 0.00000 0.00000 -0.00001 -0.00001 1.69849 A31 1.64395 0.00000 0.00000 -0.00002 -0.00002 1.64393 A32 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A33 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A34 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A35 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A36 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A37 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A38 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A39 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A40 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A41 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A45 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96917 A46 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A47 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A48 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A49 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A50 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 D1 2.37609 0.00000 0.00000 -0.00006 -0.00006 2.37604 D2 -1.78318 0.00000 0.00000 -0.00006 -0.00006 -1.78325 D3 0.30150 0.00000 0.00000 -0.00006 -0.00006 0.30144 D4 -2.37607 0.00000 0.00000 0.00003 0.00003 -2.37604 D5 1.78323 0.00000 0.00000 0.00002 0.00002 1.78325 D6 -0.30146 0.00000 0.00000 0.00002 0.00002 -0.30144 D7 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D8 2.59249 0.00000 0.00000 -0.00009 -0.00009 2.59239 D9 -1.77270 0.00000 0.00000 -0.00015 -0.00015 -1.77285 D10 -2.59236 0.00000 0.00000 -0.00004 -0.00004 -2.59239 D11 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 D12 1.91805 0.00000 0.00000 -0.00011 -0.00011 1.91794 D13 1.77290 0.00000 0.00000 -0.00005 -0.00005 1.77285 D14 -1.91788 0.00000 0.00000 -0.00007 -0.00007 -1.91794 D15 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D16 0.18715 0.00000 0.00000 0.00002 0.00002 0.18717 D17 -2.47181 0.00000 0.00000 0.00007 0.00007 -2.47174 D18 2.16063 0.00000 0.00000 0.00002 0.00002 2.16065 D19 0.99640 0.00000 0.00000 0.00011 0.00011 0.99651 D20 -1.12715 0.00000 0.00000 0.00009 0.00009 -1.12706 D21 3.11056 0.00000 0.00000 0.00010 0.00010 3.11066 D22 -3.03997 0.00000 0.00000 0.00010 0.00010 -3.03987 D23 1.11968 0.00000 0.00000 0.00007 0.00007 1.11975 D24 -0.92581 0.00000 0.00000 0.00009 0.00009 -0.92572 D25 -1.00157 0.00000 0.00000 0.00012 0.00012 -1.00145 D26 -3.12511 0.00000 0.00000 0.00009 0.00009 -3.12502 D27 1.11259 0.00000 0.00000 0.00011 0.00011 1.11270 D28 -0.18724 0.00000 0.00000 0.00007 0.00007 -0.18717 D29 2.47169 0.00000 0.00000 0.00005 0.00005 2.47174 D30 -2.16075 0.00000 0.00000 0.00009 0.00009 -2.16065 D31 -0.99661 0.00000 0.00000 0.00010 0.00010 -0.99651 D32 1.12698 0.00000 0.00000 0.00008 0.00008 1.12706 D33 -3.11076 0.00000 0.00000 0.00010 0.00010 -3.11066 D34 3.03978 0.00000 0.00000 0.00009 0.00009 3.03987 D35 -1.11982 0.00000 0.00000 0.00008 0.00008 -1.11975 D36 0.92563 0.00000 0.00000 0.00009 0.00009 0.92572 D37 1.00136 0.00000 0.00000 0.00009 0.00009 1.00145 D38 3.12494 0.00000 0.00000 0.00007 0.00007 3.12502 D39 -1.11279 0.00000 0.00000 0.00009 0.00009 -1.11270 D40 1.15231 0.00000 0.00000 0.00004 0.00004 1.15234 D41 -0.58093 0.00000 0.00000 -0.00003 -0.00003 -0.58096 D42 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D43 -1.73971 0.00000 0.00000 0.00002 0.00002 -1.73970 D44 2.81024 0.00000 0.00000 -0.00006 -0.00006 2.81018 D45 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D46 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D47 -2.89293 0.00000 0.00000 -0.00005 -0.00005 -2.89298 D48 2.89304 0.00000 0.00000 -0.00005 -0.00005 2.89298 D49 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D50 0.96133 0.00000 0.00000 0.00020 0.00020 0.96153 D51 2.96100 0.00000 0.00000 0.00020 0.00020 2.96120 D52 -1.21361 0.00000 0.00000 0.00018 0.00018 -1.21342 D53 2.72519 0.00000 0.00000 0.00024 0.00024 2.72543 D54 -1.55833 0.00000 0.00000 0.00024 0.00024 -1.55809 D55 0.55025 0.00000 0.00000 0.00022 0.00022 0.55048 D56 -0.83059 0.00000 0.00000 0.00020 0.00020 -0.83039 D57 1.16908 0.00000 0.00000 0.00020 0.00020 1.16928 D58 -3.00552 0.00000 0.00000 0.00019 0.00019 -3.00534 D59 -1.15237 0.00000 0.00000 0.00003 0.00003 -1.15234 D60 1.73969 0.00000 0.00000 0.00000 0.00000 1.73970 D61 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D62 -2.81016 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D63 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D64 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D65 1.21326 0.00000 0.00000 0.00017 0.00017 1.21342 D66 -0.96171 0.00000 0.00000 0.00019 0.00019 -0.96153 D67 -2.96139 0.00000 0.00000 0.00019 0.00019 -2.96120 D68 -0.55066 0.00000 0.00000 0.00019 0.00019 -0.55047 D69 -2.72563 0.00000 0.00000 0.00021 0.00021 -2.72542 D70 1.55788 0.00000 0.00000 0.00021 0.00021 1.55809 D71 3.00516 0.00000 0.00000 0.00018 0.00018 3.00534 D72 0.83019 0.00000 0.00000 0.00020 0.00020 0.83039 D73 -1.16948 0.00000 0.00000 0.00020 0.00020 -1.16928 D74 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D75 2.16762 0.00000 0.00000 -0.00031 -0.00031 2.16732 D76 -2.09701 0.00000 0.00000 -0.00031 -0.00031 -2.09732 D77 -2.16702 0.00000 0.00000 -0.00030 -0.00030 -2.16732 D78 0.00032 0.00000 0.00000 -0.00033 -0.00033 0.00000 D79 2.01887 0.00000 0.00000 -0.00033 -0.00033 2.01855 D80 2.09762 0.00000 0.00000 -0.00030 -0.00030 2.09732 D81 -2.01822 0.00000 0.00000 -0.00033 -0.00033 -2.01855 D82 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.033642D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,11) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3828 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4114 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,16) 1.5146 -DE/DX = 0.0 ! ! R16 R(11,23) 1.0889 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3828 -DE/DX = 0.0 ! ! R18 R(12,19) 1.5146 -DE/DX = 0.0 ! ! R19 R(12,22) 1.0889 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0871 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R23 R(16,19) 1.5577 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0983 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5833 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5618 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5609 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8906 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8901 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2922 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2488 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9519 -DE/DX = 0.0 ! ! A9 A(3,2,12) 107.0504 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.461 -DE/DX = 0.0 ! ! A11 A(5,2,12) 88.5805 -DE/DX = 0.0 ! ! A12 A(9,2,12) 102.2626 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2481 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9504 -DE/DX = 0.0 ! ! A15 A(2,3,11) 107.0504 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4622 -DE/DX = 0.0 ! ! A17 A(6,3,11) 88.5788 -DE/DX = 0.0 ! ! A18 A(8,3,11) 102.2665 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.838 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8362 -DE/DX = 0.0 ! ! A21 A(11,10,13) 118.5418 -DE/DX = 0.0 ! ! A22 A(11,10,14) 120.1304 -DE/DX = 0.0 ! ! A23 A(13,10,14) 119.7617 -DE/DX = 0.0 ! ! A24 A(3,11,10) 97.3161 -DE/DX = 0.0 ! ! A25 A(3,11,16) 94.187 -DE/DX = 0.0 ! ! A26 A(3,11,23) 99.4822 -DE/DX = 0.0 ! ! A27 A(10,11,16) 120.6703 -DE/DX = 0.0 ! ! A28 A(10,11,23) 119.0004 -DE/DX = 0.0 ! ! A29 A(16,11,23) 115.9482 -DE/DX = 0.0 ! ! A30 A(2,12,13) 97.3172 -DE/DX = 0.0 ! ! A31 A(2,12,19) 94.1916 -DE/DX = 0.0 ! ! A32 A(2,12,22) 99.4791 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.667 -DE/DX = 0.0 ! ! A34 A(13,12,22) 119.0014 -DE/DX = 0.0 ! ! A35 A(19,12,22) 115.9493 -DE/DX = 0.0 ! ! A36 A(10,13,12) 118.5413 -DE/DX = 0.0 ! ! A37 A(10,13,15) 119.7618 -DE/DX = 0.0 ! ! A38 A(12,13,15) 120.1314 -DE/DX = 0.0 ! ! A39 A(11,16,17) 110.164 -DE/DX = 0.0 ! ! A40 A(11,16,18) 108.0591 -DE/DX = 0.0 ! ! A41 A(11,16,19) 112.8255 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3235 -DE/DX = 0.0 ! ! A43 A(17,16,19) 110.9626 -DE/DX = 0.0 ! ! A44 A(18,16,19) 109.1842 -DE/DX = 0.0 ! ! A45 A(12,19,16) 112.826 -DE/DX = 0.0 ! ! A46 A(12,19,20) 110.1658 -DE/DX = 0.0 ! ! A47 A(12,19,21) 108.0568 -DE/DX = 0.0 ! ! A48 A(16,19,20) 110.9627 -DE/DX = 0.0 ! ! A49 A(16,19,21) 109.1835 -DE/DX = 0.0 ! ! A50 A(20,19,21) 105.3241 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1402 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.169 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.2746 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.1387 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.1714 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2724 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0045 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5387 -DE/DX = 0.0 ! ! D9 D(5,2,3,11) -101.5681 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5311 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0031 -DE/DX = 0.0 ! ! D12 D(9,2,3,11) 109.8963 -DE/DX = 0.0 ! ! D13 D(12,2,3,6) 101.5796 -DE/DX = 0.0 ! ! D14 D(12,2,3,8) -109.8862 -DE/DX = 0.0 ! ! D15 D(12,2,3,11) 0.007 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7227 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.6243 -DE/DX = 0.0 ! ! D18 D(12,2,9,1) 123.7949 -DE/DX = 0.0 ! ! D19 D(3,2,12,13) 57.0893 -DE/DX = 0.0 ! ! D20 D(3,2,12,19) -64.5807 -DE/DX = 0.0 ! ! D21 D(3,2,12,22) 178.2218 -DE/DX = 0.0 ! ! D22 D(5,2,12,13) -174.1773 -DE/DX = 0.0 ! ! D23 D(5,2,12,19) 64.1528 -DE/DX = 0.0 ! ! D24 D(5,2,12,22) -53.0447 -DE/DX = 0.0 ! ! D25 D(9,2,12,13) -57.3857 -DE/DX = 0.0 ! ! D26 D(9,2,12,19) -179.0557 -DE/DX = 0.0 ! ! D27 D(9,2,12,22) 63.7468 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.728 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.6172 -DE/DX = 0.0 ! ! D30 D(11,3,8,1) -123.8016 -DE/DX = 0.0 ! ! D31 D(2,3,11,10) -57.1013 -DE/DX = 0.0 ! ! D32 D(2,3,11,16) 64.5709 -DE/DX = 0.0 ! ! D33 D(2,3,11,23) -178.2332 -DE/DX = 0.0 ! ! D34 D(6,3,11,10) 174.1666 -DE/DX = 0.0 ! ! D35 D(6,3,11,16) -64.1612 -DE/DX = 0.0 ! ! D36 D(6,3,11,23) 53.0347 -DE/DX = 0.0 ! ! D37 D(8,3,11,10) 57.3738 -DE/DX = 0.0 ! ! D38 D(8,3,11,16) 179.046 -DE/DX = 0.0 ! ! D39 D(8,3,11,23) -63.7581 -DE/DX = 0.0 ! ! D40 D(13,10,11,3) 66.0223 -DE/DX = 0.0 ! ! D41 D(13,10,11,16) -33.2847 -DE/DX = 0.0 ! ! D42 D(13,10,11,23) 171.1561 -DE/DX = 0.0 ! ! D43 D(14,10,11,3) -99.6781 -DE/DX = 0.0 ! ! D44 D(14,10,11,16) 161.0148 -DE/DX = 0.0 ! ! D45 D(14,10,11,23) 5.4556 -DE/DX = 0.0 ! ! D46 D(11,10,13,12) 0.0044 -DE/DX = 0.0 ! ! D47 D(11,10,13,15) -165.7529 -DE/DX = 0.0 ! ! D48 D(14,10,13,12) 165.7589 -DE/DX = 0.0 ! ! D49 D(14,10,13,15) 0.0016 -DE/DX = 0.0 ! ! D50 D(3,11,16,17) 55.0802 -DE/DX = 0.0 ! ! D51 D(3,11,16,18) 169.6528 -DE/DX = 0.0 ! ! D52 D(3,11,16,19) -69.5345 -DE/DX = 0.0 ! ! D53 D(10,11,16,17) 156.1419 -DE/DX = 0.0 ! ! D54 D(10,11,16,18) -89.2855 -DE/DX = 0.0 ! ! D55 D(10,11,16,19) 31.5273 -DE/DX = 0.0 ! ! D56 D(23,11,16,17) -47.5892 -DE/DX = 0.0 ! ! D57 D(23,11,16,18) 66.9834 -DE/DX = 0.0 ! ! D58 D(23,11,16,19) -172.2039 -DE/DX = 0.0 ! ! D59 D(2,12,13,10) -66.026 -DE/DX = 0.0 ! ! D60 D(2,12,13,15) 99.6771 -DE/DX = 0.0 ! ! D61 D(19,12,13,10) 33.2864 -DE/DX = 0.0 ! ! D62 D(19,12,13,15) -161.0104 -DE/DX = 0.0 ! ! D63 D(22,12,13,10) -171.157 -DE/DX = 0.0 ! ! D64 D(22,12,13,15) -5.4539 -DE/DX = 0.0 ! ! D65 D(2,12,19,16) 69.5145 -DE/DX = 0.0 ! ! D66 D(2,12,19,20) -55.102 -DE/DX = 0.0 ! ! D67 D(2,12,19,21) -169.675 -DE/DX = 0.0 ! ! D68 D(13,12,19,16) -31.5507 -DE/DX = 0.0 ! ! D69 D(13,12,19,20) -156.1672 -DE/DX = 0.0 ! ! D70 D(13,12,19,21) 89.2598 -DE/DX = 0.0 ! ! D71 D(22,12,19,16) 172.183 -DE/DX = 0.0 ! ! D72 D(22,12,19,20) 47.5665 -DE/DX = 0.0 ! ! D73 D(22,12,19,21) -67.0064 -DE/DX = 0.0 ! ! D74 D(11,16,19,12) 0.0159 -DE/DX = 0.0 ! ! D75 D(11,16,19,20) 124.1957 -DE/DX = 0.0 ! ! D76 D(11,16,19,21) -120.1499 -DE/DX = 0.0 ! ! D77 D(17,16,19,12) -124.1612 -DE/DX = 0.0 ! ! D78 D(17,16,19,20) 0.0186 -DE/DX = 0.0 ! ! D79 D(17,16,19,21) 115.673 -DE/DX = 0.0 ! ! D80 D(18,16,19,12) 120.1848 -DE/DX = 0.0 ! ! D81 D(18,16,19,20) -115.6355 -DE/DX = 0.0 ! ! 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believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 42 minutes 6.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 16:42:02 2018.