Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures L ab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d opt imised and jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity gfpr int integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60005 -0.70338 1.45273 H 0.13825 -1.24843 2.2707 C 0.99 -1.35659 0.29133 H 0.83537 -2.43 0.18971 C 0.60056 0.70455 1.45233 H 0.13902 1.25038 2.26994 C 0.99119 1.35681 0.29068 H 0.83697 2.43016 0.18809 C 2.08125 0.77072 -0.57453 H 3.05502 1.13615 -0.1831 H 2.01861 1.15609 -1.609 C 2.08077 -0.77185 -0.57397 H 2.01826 -1.15792 -1.60818 H 3.05415 -1.13762 -0.18191 O -1.74933 -1.16418 -0.24347 C -2.4039 0.00031 0.32821 H -3.44951 0.0003 -0.00414 H -2.23741 0.00074 1.41337 O -1.7491 1.16432 -0.24432 C -0.62249 -0.69994 -0.95556 H -0.29551 -1.4148 -1.68626 C -0.62259 0.69936 -0.95623 H -0.29486 1.41389 -1.68686 Add virtual bond connecting atoms C20 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C22 and C7 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4079 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(3,20) 2.1415 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.086 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,22) 2.1427 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.453 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4115 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0972 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0979 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.4531 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.4114 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0733 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3993 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.8883 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.149 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.0431 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.12 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 120.0011 calculate D2E/DX2 analytically ! ! A6 A(1,3,20) 97.5455 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 115.5104 calculate D2E/DX2 analytically ! ! A8 A(4,3,20) 98.1036 calculate D2E/DX2 analytically ! ! A9 A(12,3,20) 95.2508 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 120.1469 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 118.0448 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.8892 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.1285 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.0109 calculate D2E/DX2 analytically ! ! A15 A(5,7,22) 97.5185 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.513 calculate D2E/DX2 analytically ! ! A17 A(8,7,22) 98.1009 calculate D2E/DX2 analytically ! ! A18 A(9,7,22) 95.2302 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.6432 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 111.0929 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8108 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3415 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2065 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4172 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8086 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 111.0952 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 107.642 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.4166 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.2082 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3418 calculate D2E/DX2 analytically ! ! A31 A(16,15,20) 107.1295 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 108.0672 calculate D2E/DX2 analytically ! ! A33 A(15,16,18) 108.7162 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 106.4968 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 116.3555 calculate D2E/DX2 analytically ! ! A36 A(17,16,19) 108.0661 calculate D2E/DX2 analytically ! ! A37 A(18,16,19) 108.7114 calculate D2E/DX2 analytically ! ! A38 A(16,19,22) 107.1285 calculate D2E/DX2 analytically ! ! A39 A(3,20,15) 101.9188 calculate D2E/DX2 analytically ! ! A40 A(3,20,21) 87.8662 calculate D2E/DX2 analytically ! ! A41 A(3,20,22) 107.8761 calculate D2E/DX2 analytically ! ! A42 A(15,20,21) 111.569 calculate D2E/DX2 analytically ! ! A43 A(15,20,22) 109.2131 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 131.7413 calculate D2E/DX2 analytically ! ! A45 A(7,22,19) 101.9183 calculate D2E/DX2 analytically ! ! A46 A(7,22,20) 107.8486 calculate D2E/DX2 analytically ! ! A47 A(7,22,23) 87.8163 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 109.2232 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 111.5794 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 131.7661 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0275 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) -155.5189 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,20) 103.9321 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -169.0685 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,12) 35.4401 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,20) -65.1089 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -0.008 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) -169.1362 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) 169.1171 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -0.0111 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,9) -33.7291 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -158.3296 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 86.8193 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,9) 169.6978 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 45.0973 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -69.7538 calculate D2E/DX2 analytically ! ! D17 D(20,3,12,9) 68.1197 calculate D2E/DX2 analytically ! ! D18 D(20,3,12,13) -56.4808 calculate D2E/DX2 analytically ! ! D19 D(20,3,12,14) -171.3319 calculate D2E/DX2 analytically ! ! D20 D(1,3,20,15) -57.6784 calculate D2E/DX2 analytically ! ! D21 D(1,3,20,21) -169.278 calculate D2E/DX2 analytically ! ! D22 D(1,3,20,22) 57.2492 calculate D2E/DX2 analytically ! ! D23 D(4,3,20,15) 64.338 calculate D2E/DX2 analytically ! ! D24 D(4,3,20,21) -47.2616 calculate D2E/DX2 analytically ! ! D25 D(4,3,20,22) 179.2656 calculate D2E/DX2 analytically ! ! D26 D(12,3,20,15) -178.9224 calculate D2E/DX2 analytically ! ! D27 D(12,3,20,21) 69.478 calculate D2E/DX2 analytically ! ! D28 D(12,3,20,22) -63.9947 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) 169.0381 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,9) -35.4143 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,22) 65.0963 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.0057 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 155.5419 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,22) -103.9475 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) -86.8547 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) 158.295 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 33.6939 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 69.7734 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -45.0769 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -169.678 calculate D2E/DX2 analytically ! ! D41 D(22,7,9,10) 171.3386 calculate D2E/DX2 analytically ! ! D42 D(22,7,9,11) 56.4883 calculate D2E/DX2 analytically ! ! D43 D(22,7,9,12) -68.1128 calculate D2E/DX2 analytically ! ! D44 D(5,7,22,19) 57.6631 calculate D2E/DX2 analytically ! ! D45 D(5,7,22,20) -57.2651 calculate D2E/DX2 analytically ! ! D46 D(5,7,22,23) 169.2627 calculate D2E/DX2 analytically ! ! D47 D(8,7,22,19) -64.3547 calculate D2E/DX2 analytically ! ! D48 D(8,7,22,20) -179.2829 calculate D2E/DX2 analytically ! ! D49 D(8,7,22,23) 47.245 calculate D2E/DX2 analytically ! ! D50 D(9,7,22,19) 178.9077 calculate D2E/DX2 analytically ! ! D51 D(9,7,22,20) 63.9795 calculate D2E/DX2 analytically ! ! D52 D(9,7,22,23) -69.4927 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,3) 0.0197 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 124.9904 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -119.6285 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 119.6698 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -115.3595 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0216 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -124.9501 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0207 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 115.4017 calculate D2E/DX2 analytically ! ! D62 D(20,15,16,17) 124.658 calculate D2E/DX2 analytically ! ! D63 D(20,15,16,18) -108.2168 calculate D2E/DX2 analytically ! ! D64 D(20,15,16,19) 8.7574 calculate D2E/DX2 analytically ! ! D65 D(16,15,20,3) 108.3928 calculate D2E/DX2 analytically ! ! D66 D(16,15,20,21) -159.1702 calculate D2E/DX2 analytically ! ! D67 D(16,15,20,22) -5.5476 calculate D2E/DX2 analytically ! ! D68 D(15,16,19,22) -8.7462 calculate D2E/DX2 analytically ! ! D69 D(17,16,19,22) -124.6476 calculate D2E/DX2 analytically ! ! D70 D(18,16,19,22) 108.2312 calculate D2E/DX2 analytically ! ! D71 D(16,19,22,7) -108.3953 calculate D2E/DX2 analytically ! ! D72 D(16,19,22,20) 5.5178 calculate D2E/DX2 analytically ! ! D73 D(16,19,22,23) 159.2204 calculate D2E/DX2 analytically ! ! D74 D(3,20,22,7) 0.0094 calculate D2E/DX2 analytically ! ! D75 D(3,20,22,19) -109.9924 calculate D2E/DX2 analytically ! ! D76 D(3,20,22,23) 103.5356 calculate D2E/DX2 analytically ! ! D77 D(15,20,22,7) 110.0205 calculate D2E/DX2 analytically ! ! D78 D(15,20,22,19) 0.0187 calculate D2E/DX2 analytically ! ! D79 D(15,20,22,23) -146.4533 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,7) -103.603 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) 146.3952 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -0.0768 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600053 -0.703384 1.452734 2 1 0 0.138245 -1.248427 2.270704 3 6 0 0.990002 -1.356591 0.291328 4 1 0 0.835374 -2.429995 0.189709 5 6 0 0.600563 0.704551 1.452325 6 1 0 0.139022 1.250375 2.269938 7 6 0 0.991190 1.356813 0.290675 8 1 0 0.836968 2.430156 0.188090 9 6 0 2.081250 0.770719 -0.574529 10 1 0 3.055016 1.136146 -0.183101 11 1 0 2.018611 1.156086 -1.608997 12 6 0 2.080770 -0.771845 -0.573966 13 1 0 2.018264 -1.157916 -1.608175 14 1 0 3.054147 -1.137620 -0.181910 15 8 0 -1.749333 -1.164180 -0.243471 16 6 0 -2.403903 0.000311 0.328211 17 1 0 -3.449508 0.000301 -0.004135 18 1 0 -2.237411 0.000735 1.413372 19 8 0 -1.749096 1.164318 -0.244316 20 6 0 -0.622491 -0.699937 -0.955562 21 1 0 -0.295507 -1.414800 -1.686262 22 6 0 -0.622587 0.699356 -0.956228 23 1 0 -0.294860 1.413890 -1.686862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086008 0.000000 3 C 1.388382 2.157572 0.000000 4 H 2.152160 2.492515 1.089235 0.000000 5 C 1.407935 2.167396 2.397474 3.387435 0.000000 6 H 2.167382 2.498802 3.381617 4.284552 1.086018 7 C 2.397453 3.381613 2.713404 3.791357 1.388332 8 H 3.387407 4.284562 3.791244 4.860152 2.152183 9 C 2.911481 3.993441 2.542829 3.518641 2.510966 10 H 3.476589 4.496098 3.271560 4.217008 2.980811 11 H 3.852808 4.936551 3.314033 4.182747 3.403885 12 C 2.510921 3.477453 1.510111 2.209903 2.911462 13 H 3.403981 4.311423 2.169080 2.499960 3.852962 14 H 2.980470 3.811834 2.128990 2.594472 3.476261 15 O 2.934120 3.145016 2.797676 2.910437 3.448172 16 C 3.283823 3.434406 3.655289 4.051973 3.284266 17 H 4.360801 4.427887 4.651634 4.929922 4.361229 18 H 2.923788 2.817652 3.676617 4.104608 2.924204 19 O 3.447723 3.963423 3.760925 4.448252 2.934429 20 C 2.700836 3.359814 2.141509 2.535767 3.044071 21 H 3.340874 3.984144 2.359403 2.414287 3.891699 22 C 3.043949 3.845233 2.895472 3.637535 2.701342 23 H 3.891116 4.789347 3.638636 4.424296 3.340575 6 7 8 9 10 6 H 0.000000 7 C 2.157545 0.000000 8 H 2.492610 1.089208 0.000000 9 C 3.477544 1.510071 2.209877 0.000000 10 H 3.812279 2.128975 2.594606 1.111293 0.000000 11 H 4.311367 2.169018 2.499811 1.105692 1.762870 12 C 3.993438 2.542828 3.518605 1.542564 2.177696 13 H 4.936717 3.314268 4.182857 2.189069 2.892821 14 H 4.495779 3.271288 4.216848 2.177713 2.273766 15 O 3.963986 3.761806 4.449095 4.304277 5.326999 16 C 3.435030 3.656250 4.053027 4.639511 5.599228 17 H 4.428503 4.652616 4.931026 5.613215 6.605377 18 H 2.818287 3.677399 4.105510 4.816166 5.643374 19 O 3.145452 2.798649 2.911537 3.864649 4.804585 20 C 3.845448 2.896082 3.638055 3.101327 4.182338 21 H 4.789936 3.639465 4.424860 3.414882 4.471333 22 C 3.360330 2.142730 2.536816 2.731579 3.783289 23 H 3.983875 2.359626 2.414389 2.701269 3.682405 11 12 13 14 15 11 H 0.000000 12 C 2.189080 0.000000 13 H 2.314002 1.105688 0.000000 14 H 2.893095 1.111288 1.762866 0.000000 15 O 4.630950 3.864304 4.007149 4.803948 0.000000 16 C 4.964597 4.639228 4.964538 5.598698 1.453039 17 H 5.814787 5.612922 5.814718 6.604846 2.074583 18 H 5.346333 4.815919 5.346306 5.642815 2.083357 19 O 4.007248 4.304099 4.630970 5.326721 2.328498 20 C 3.293512 2.731008 2.758484 3.782561 1.411513 21 H 3.459851 2.701349 2.329297 3.682402 2.063508 22 C 2.758738 3.101402 3.293720 4.182394 2.291363 23 H 2.329093 3.414615 3.459902 4.471122 3.293222 16 17 18 19 20 16 C 0.000000 17 H 1.097153 0.000000 18 H 1.097859 1.865075 0.000000 19 O 1.453090 2.074614 2.083340 0.000000 20 C 2.304745 3.063914 2.951399 2.291409 0.000000 21 H 3.241292 3.844449 3.922048 3.293020 1.073252 22 C 2.304677 3.063763 2.951395 1.411393 1.399293 23 H 3.241417 3.844686 3.921984 2.063499 2.260621 21 22 23 21 H 0.000000 22 C 2.260439 0.000000 23 H 2.828690 1.073215 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600053 0.703384 1.452734 2 1 0 -0.138245 1.248427 2.270704 3 6 0 -0.990002 1.356591 0.291328 4 1 0 -0.835374 2.429995 0.189709 5 6 0 -0.600563 -0.704551 1.452325 6 1 0 -0.139022 -1.250375 2.269938 7 6 0 -0.991190 -1.356813 0.290675 8 1 0 -0.836968 -2.430156 0.188090 9 6 0 -2.081250 -0.770719 -0.574529 10 1 0 -3.055016 -1.136146 -0.183101 11 1 0 -2.018611 -1.156086 -1.608997 12 6 0 -2.080770 0.771845 -0.573966 13 1 0 -2.018264 1.157916 -1.608175 14 1 0 -3.054147 1.137620 -0.181910 15 8 0 1.749333 1.164180 -0.243471 16 6 0 2.403903 -0.000311 0.328211 17 1 0 3.449508 -0.000301 -0.004135 18 1 0 2.237411 -0.000735 1.413372 19 8 0 1.749096 -1.164318 -0.244316 20 6 0 0.622491 0.699937 -0.955562 21 1 0 0.295507 1.414800 -1.686262 22 6 0 0.622587 -0.699356 -0.956228 23 1 0 0.294860 -1.413890 -1.686862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533175 1.0814415 0.9943074 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.133935460672 1.329203068198 2.745269334795 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.133935460672 1.329203068198 2.745269334795 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.133935460672 1.329203068198 2.745269334795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.133935460672 1.329203068198 2.745269334795 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.261244720900 2.359184989372 4.291008619712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.261244720900 2.359184989372 4.291008619712 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 -0.261244720900 2.359184989372 4.291008619712 0.1100000000D+01 0.1000000000D+01 Atom C3 Shell 8 S 6 bf 21 - 21 -1.870832164054 2.563585473388 0.550530065705 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 9 SP 3 bf 22 - 25 -1.870832164054 2.563585473388 0.550530065705 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 10 SP 1 bf 26 - 29 -1.870832164054 2.563585473388 0.550530065705 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 11 D 1 bf 30 - 35 -1.870832164054 2.563585473388 0.550530065705 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 -1.578627406857 4.592025036722 0.358497985807 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 -1.578627406857 4.592025036722 0.358497985807 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 -1.578627406857 4.592025036722 0.358497985807 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 -1.134899463290 -1.331408494618 2.744496436807 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 42 - 45 -1.134899463290 -1.331408494618 2.744496436807 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 46 - 49 -1.134899463290 -1.331408494618 2.744496436807 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 -1.134899463290 -1.331408494618 2.744496436807 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 -0.262713468122 -2.362866450801 4.289561089494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 -0.262713468122 -2.362866450801 4.289561089494 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 -0.262713468122 -2.362866450801 4.289561089494 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 22 S 6 bf 61 - 61 -1.873077625648 -2.564004974284 0.549296074540 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 23 SP 3 bf 62 - 65 -1.873077625648 -2.564004974284 0.549296074540 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 24 SP 1 bf 66 - 69 -1.873077625648 -2.564004974284 0.549296074540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 25 D 1 bf 70 - 75 -1.873077625648 -2.564004974284 0.549296074540 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -1.581640466693 -4.592329317474 0.355438519198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -1.581640466693 -4.592329317474 0.355438519198 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -1.581640466693 -4.592329317474 0.355438519198 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -3.932992393201 -1.456447638569 -1.085702534537 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 C9 Shell 30 SP 3 bf 82 - 85 -3.932992393201 -1.456447638569 -1.085702534537 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 C9 Shell 31 SP 1 bf 86 - 89 -3.932992393201 -1.456447638569 -1.085702534537 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -3.932992393201 -1.456447638569 -1.085702534537 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -5.773143513603 -2.147004422556 -0.346010813794 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -5.773143513603 -2.147004422556 -0.346010813794 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -5.773143513603 -2.147004422556 -0.346010813794 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 -3.814621904281 -2.184685740000 -3.040563747771 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 -3.814621904281 -2.184685740000 -3.040563747771 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 -3.814621904281 -2.184685740000 -3.040563747771 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -3.932085059198 1.458575863797 -1.084638618724 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 40 SP 3 bf 107 - 110 -3.932085059198 1.458575863797 -1.084638618724 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 41 SP 1 bf 111 - 114 -3.932085059198 1.458575863797 -1.084638618724 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -3.932085059198 1.458575863797 -1.084638618724 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -3.813965771097 2.188144310890 -3.039010392890 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -3.813965771097 2.188144310890 -3.039010392890 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -3.813965771097 2.188144310890 -3.039010392890 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -5.771500950302 2.149790607561 -0.343760149970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -5.771500950302 2.149790607561 -0.343760149970 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -5.771500950302 2.149790607561 -0.343760149970 0.1100000000D+01 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 131 - 131 3.305760739062 2.199980907023 -0.460093580436 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 O15 Shell 50 SP 3 bf 132 - 135 3.305760739062 2.199980907023 -0.460093580436 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 O15 Shell 51 SP 1 bf 136 - 139 3.305760739062 2.199980907023 -0.460093580436 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 140 - 145 3.305760739062 2.199980907023 -0.460093580436 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 4.542718573468 -0.000588279831 0.620228834664 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 147 - 150 4.542718573468 -0.000588279831 0.620228834664 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 151 - 154 4.542718573468 -0.000588279831 0.620228834664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 4.542718573468 -0.000588279831 0.620228834664 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 6.518625666646 -0.000569562508 -0.007814086696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 6.518625666646 -0.000569562508 -0.007814086696 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 6.518625666646 -0.000569562508 -0.007814086696 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 4.228094290079 -0.001389495060 2.670885934753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 4.228094290079 -0.001389495060 2.670885934753 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 4.228094290079 -0.001389495060 2.670885934753 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.305312473259 -2.200242613908 -0.461690399018 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 64 SP 3 bf 172 - 175 3.305312473259 -2.200242613908 -0.461690399018 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 65 SP 1 bf 176 - 179 3.305312473259 -2.200242613908 -0.461690399018 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.305312473259 -2.200242613908 -0.461690399018 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 67 S 6 bf 186 - 186 1.176337884138 1.322688971831 -1.805750552129 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 C20 Shell 68 SP 3 bf 187 - 190 1.176337884138 1.322688971831 -1.805750552129 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 C20 Shell 69 SP 1 bf 191 - 194 1.176337884138 1.322688971831 -1.805750552129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 70 D 1 bf 195 - 200 1.176337884138 1.322688971831 -1.805750552129 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 0.558427797322 2.673584320635 -3.186573437428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 0.558427797322 2.673584320635 -3.186573437428 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 0.558427797322 2.673584320635 -3.186573437428 0.1100000000D+01 0.1000000000D+01 Atom C22 Shell 74 S 6 bf 206 - 206 1.176519057043 -1.321591577849 -1.807009109733 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 C22 Shell 75 SP 3 bf 207 - 210 1.176519057043 -1.321591577849 -1.807009109733 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 C22 Shell 76 SP 1 bf 211 - 214 1.176519057043 -1.321591577849 -1.807009109733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 77 D 1 bf 215 - 220 1.176519057043 -1.321591577849 -1.807009109733 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 0.557204657727 -2.671865094086 -3.187707273108 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 0.557204657727 -2.671865094086 -3.187707273108 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 0.557204657727 -2.671865094086 -3.187707273108 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6044470998 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.502783507 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.20D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.25D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.14D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 5.37D-07 9.20D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-10 2.97D-06. 60 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 8.36D-13 9.16D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.65D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16435 -19.16431 -10.28707 -10.24315 -10.24261 Alpha occ. eigenvalues -- -10.18755 -10.18752 -10.18729 -10.18715 -10.16937 Alpha occ. eigenvalues -- -10.16887 -1.08262 -0.99366 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63844 -0.60796 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52749 -0.50045 -0.49132 -0.47288 Alpha occ. eigenvalues -- -0.45533 -0.44237 -0.42493 -0.41080 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38363 -0.36018 -0.35573 -0.34224 Alpha occ. eigenvalues -- -0.33178 -0.32294 -0.31906 -0.27367 -0.19919 Alpha occ. eigenvalues -- -0.18732 Alpha virt. eigenvalues -- 0.00509 0.01802 0.07794 0.10056 0.10620 Alpha virt. eigenvalues -- 0.11317 0.12914 0.13646 0.14021 0.14520 Alpha virt. eigenvalues -- 0.16555 0.17082 0.17670 0.18569 0.19373 Alpha virt. eigenvalues -- 0.20107 0.20464 0.24239 0.24288 0.24497 Alpha virt. eigenvalues -- 0.30748 0.31137 0.32557 0.35946 0.43199 Alpha virt. eigenvalues -- 0.46479 0.47450 0.49326 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53475 0.56331 0.56647 0.57232 Alpha virt. eigenvalues -- 0.58067 0.60219 0.63132 0.64816 0.65668 Alpha virt. eigenvalues -- 0.68539 0.69455 0.71991 0.73730 0.76394 Alpha virt. eigenvalues -- 0.76607 0.78927 0.80245 0.82112 0.82673 Alpha virt. eigenvalues -- 0.83231 0.83317 0.84296 0.84889 0.86849 Alpha virt. eigenvalues -- 0.86988 0.87585 0.87856 0.89256 0.92220 Alpha virt. eigenvalues -- 0.92835 0.92963 0.95236 0.96912 1.02314 Alpha virt. eigenvalues -- 1.04774 1.06965 1.10423 1.12721 1.13629 Alpha virt. eigenvalues -- 1.17159 1.20899 1.21395 1.23384 1.27713 Alpha virt. eigenvalues -- 1.30264 1.35072 1.37194 1.37799 1.40938 Alpha virt. eigenvalues -- 1.41758 1.44788 1.47900 1.55657 1.60163 Alpha virt. eigenvalues -- 1.60212 1.61098 1.65220 1.67928 1.69249 Alpha virt. eigenvalues -- 1.70463 1.71425 1.76482 1.81358 1.84069 Alpha virt. eigenvalues -- 1.84406 1.87431 1.89655 1.91118 1.91387 Alpha virt. eigenvalues -- 1.91685 1.93295 1.93760 1.95458 1.97493 Alpha virt. eigenvalues -- 1.98480 2.01523 2.02020 2.02234 2.04662 Alpha virt. eigenvalues -- 2.06389 2.08325 2.09821 2.15815 2.18577 Alpha virt. eigenvalues -- 2.19185 2.24729 2.25161 2.26400 2.28995 Alpha virt. eigenvalues -- 2.30834 2.32404 2.33483 2.36016 2.38981 Alpha virt. eigenvalues -- 2.39849 2.41653 2.41963 2.45534 2.45807 Alpha virt. eigenvalues -- 2.46405 2.47997 2.48735 2.51258 2.53069 Alpha virt. eigenvalues -- 2.55606 2.56896 2.57184 2.58732 2.59179 Alpha virt. eigenvalues -- 2.61362 2.62278 2.64053 2.69674 2.73210 Alpha virt. eigenvalues -- 2.73551 2.75778 2.76210 2.77373 2.77859 Alpha virt. eigenvalues -- 2.79957 2.84720 2.86184 2.89293 2.92138 Alpha virt. eigenvalues -- 2.96398 2.97688 3.06259 3.09978 3.11279 Alpha virt. eigenvalues -- 3.21656 3.25734 3.25766 3.28150 3.29236 Alpha virt. eigenvalues -- 3.32460 3.34405 3.38647 3.39552 3.47325 Alpha virt. eigenvalues -- 3.52774 3.68850 3.76765 4.06931 4.22724 Alpha virt. eigenvalues -- 4.26000 4.38127 4.42791 4.53423 4.54757 Alpha virt. eigenvalues -- 4.60411 4.70807 4.82272 5.07895 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16435 -19.16431 -10.28707 -10.24315 -10.24261 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00017 2 2S -0.00006 0.00005 -0.00015 -0.00024 -0.00049 3 2PX -0.00002 0.00006 -0.00008 -0.00004 0.00000 4 2PY 0.00001 0.00002 0.00003 0.00004 -0.00004 5 2PZ 0.00000 -0.00003 -0.00001 0.00014 0.00015 6 3S 0.00071 -0.00055 0.00145 -0.00012 0.00144 7 3PX 0.00006 -0.00005 0.00008 0.00004 0.00036 8 3PY -0.00021 0.00022 0.00029 -0.00035 -0.00183 9 3PZ -0.00020 0.00020 -0.00040 -0.00017 0.00014 10 4XX -0.00004 0.00006 -0.00010 -0.00014 -0.00018 11 4YY -0.00002 0.00005 -0.00006 -0.00014 -0.00018 12 4ZZ -0.00002 0.00004 -0.00004 -0.00014 -0.00013 13 4XY -0.00001 0.00001 0.00003 -0.00007 -0.00010 14 4XZ 0.00000 -0.00002 0.00003 -0.00007 -0.00005 15 4YZ 0.00001 -0.00001 0.00000 -0.00006 0.00000 16 2 H 1S -0.00002 0.00002 -0.00004 0.00011 0.00002 17 2S 0.00002 -0.00002 -0.00025 0.00002 0.00008 18 3PX -0.00001 0.00002 -0.00002 -0.00005 -0.00007 19 3PY 0.00001 0.00000 0.00000 -0.00003 0.00003 20 3PZ 0.00000 -0.00002 0.00004 -0.00003 -0.00004 21 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00021 22 2S 0.00002 -0.00010 0.00018 -0.00048 -0.00105 23 2PX 0.00001 0.00007 0.00002 -0.00005 0.00003 24 2PY 0.00001 0.00000 -0.00003 0.00003 0.00008 25 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 26 3S -0.00034 0.00090 -0.00132 0.00205 0.00457 27 3PX -0.00007 -0.00030 -0.00036 0.00117 0.00166 28 3PY 0.00017 -0.00032 0.00064 -0.00035 -0.00128 29 3PZ -0.00006 -0.00039 -0.00048 -0.00009 0.00025 30 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 31 4YY -0.00001 0.00001 0.00006 -0.00024 -0.00032 32 4ZZ 0.00001 0.00002 0.00005 -0.00012 -0.00019 33 4XY 0.00000 0.00001 0.00003 -0.00010 -0.00016 34 4XZ -0.00001 0.00001 -0.00003 -0.00011 -0.00014 35 4YZ 0.00001 0.00002 0.00001 0.00002 0.00004 36 4 H 1S 0.00000 0.00001 0.00001 -0.00008 -0.00012 37 2S -0.00003 0.00003 -0.00017 -0.00013 -0.00014 38 3PX 0.00000 0.00004 0.00003 -0.00006 -0.00011 39 3PY 0.00000 0.00000 0.00001 -0.00005 -0.00004 40 3PZ 0.00001 0.00002 0.00002 0.00000 0.00001 41 5 C 1S 0.00002 -0.00002 -0.00006 -0.00014 0.00017 42 2S 0.00006 -0.00006 -0.00015 -0.00023 0.00049 43 2PX 0.00006 -0.00001 -0.00008 -0.00004 0.00000 44 2PY -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 45 2PZ -0.00003 0.00000 -0.00001 0.00014 -0.00015 46 3S -0.00061 0.00066 0.00144 -0.00012 -0.00144 47 3PX -0.00006 0.00006 0.00008 0.00005 -0.00036 48 3PY -0.00024 0.00019 -0.00029 0.00035 -0.00183 49 3PZ 0.00022 -0.00018 -0.00039 -0.00017 -0.00014 50 4XX 0.00006 -0.00003 -0.00010 -0.00014 0.00018 51 4YY 0.00006 -0.00002 -0.00006 -0.00014 0.00018 52 4ZZ 0.00004 -0.00002 -0.00004 -0.00014 0.00013 53 4XY -0.00001 0.00001 -0.00003 0.00007 -0.00010 54 4XZ -0.00002 0.00000 0.00003 -0.00007 0.00005 55 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00000 56 6 H 1S 0.00003 -0.00001 -0.00004 0.00011 -0.00002 57 2S -0.00003 0.00001 -0.00025 0.00002 -0.00008 58 3PX 0.00002 -0.00001 -0.00002 -0.00005 0.00007 59 3PY 0.00000 -0.00001 0.00000 0.00003 0.00003 60 3PZ -0.00002 0.00000 0.00004 -0.00003 0.00004 61 7 C 1S -0.00001 0.00000 0.00005 -0.00008 0.00021 62 2S -0.00011 0.00001 0.00018 -0.00048 0.00105 63 2PX 0.00007 0.00001 0.00002 -0.00005 -0.00003 64 2PY 0.00000 -0.00001 0.00003 -0.00003 0.00008 65 2PZ 0.00002 0.00000 0.00000 -0.00004 0.00014 66 3S 0.00092 -0.00026 -0.00131 0.00205 -0.00456 67 3PX -0.00029 -0.00010 -0.00036 0.00117 -0.00166 68 3PY 0.00033 -0.00014 -0.00064 0.00035 -0.00128 69 3PZ -0.00039 -0.00009 -0.00048 -0.00008 -0.00025 70 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 71 4YY 0.00001 -0.00001 0.00006 -0.00024 0.00032 72 4ZZ 0.00002 0.00001 0.00005 -0.00012 0.00019 73 4XY -0.00001 0.00000 -0.00003 0.00010 -0.00016 74 4XZ 0.00001 -0.00001 -0.00003 -0.00011 0.00014 75 4YZ -0.00002 -0.00001 -0.00001 -0.00002 0.00004 76 8 H 1S 0.00001 0.00000 0.00001 -0.00008 0.00012 77 2S 0.00003 -0.00003 -0.00017 -0.00013 0.00014 78 3PX 0.00004 0.00001 0.00003 -0.00006 0.00011 79 3PY 0.00000 0.00000 -0.00001 0.00005 -0.00004 80 3PZ 0.00002 0.00001 0.00002 0.00000 -0.00002 81 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00006 82 2S 0.00015 -0.00003 -0.00005 -0.00012 0.00012 83 2PX 0.00001 -0.00001 -0.00001 -0.00012 0.00014 84 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00002 85 2PZ -0.00003 0.00000 0.00002 0.00006 -0.00001 86 3S -0.00107 0.00026 0.00009 0.00029 0.00023 87 3PX -0.00055 0.00018 0.00024 0.00041 -0.00058 88 3PY -0.00003 0.00016 0.00021 -0.00006 0.00022 89 3PZ -0.00014 0.00000 0.00009 -0.00038 0.00060 90 4XX 0.00001 -0.00001 0.00000 -0.00007 0.00005 91 4YY 0.00003 0.00000 -0.00004 -0.00006 0.00005 92 4ZZ 0.00004 0.00000 -0.00002 -0.00003 0.00005 93 4XY 0.00001 0.00001 0.00001 -0.00006 0.00000 94 4XZ -0.00003 0.00000 0.00002 -0.00001 0.00000 95 4YZ 0.00001 0.00000 0.00001 -0.00001 0.00005 96 10 H 1S 0.00001 0.00001 0.00002 0.00003 -0.00007 97 2S -0.00011 0.00005 0.00009 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0.00484 205 3PZ 0.00560 206 22 C 1S 1.99242 207 2S 0.70615 208 2PX 0.58997 209 2PY 0.74993 210 2PZ 0.64906 211 3S 0.48912 212 3PX 0.22273 213 3PY 0.16348 214 3PZ 0.27800 215 4XX -0.00541 216 4YY 0.00199 217 4ZZ -0.01207 218 4XY 0.01166 219 4XZ 0.01165 220 4YZ 0.01198 221 23 H 1S 0.53658 222 2S 0.32740 223 3PX 0.00306 224 3PY 0.00484 225 3PZ 0.00560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837534 0.378922 0.521529 -0.035719 0.551280 -0.048877 2 H 0.378922 0.644209 -0.048429 -0.007880 -0.048863 -0.007765 3 C 0.521529 -0.048429 5.004390 0.372722 -0.044802 0.005782 4 H -0.035719 -0.007880 0.372722 0.638526 0.006851 -0.000147 5 C 0.551280 -0.048863 -0.044802 0.006851 4.837174 0.378916 6 H -0.048877 -0.007765 0.005782 -0.000147 0.378916 0.644227 7 C -0.044835 0.005782 -0.024678 0.000253 0.521658 -0.048431 8 H 0.006851 -0.000147 0.000251 -0.000004 -0.035719 -0.007880 9 C -0.027827 -0.000071 -0.040402 0.005548 -0.029308 0.004988 10 H 0.002388 0.000005 0.002225 -0.000125 -0.006438 -0.000014 11 H 0.000785 0.000016 0.002125 -0.000183 0.004200 -0.000184 12 C -0.029298 0.004987 0.365485 -0.049677 -0.027813 -0.000072 13 H 0.004203 -0.000184 -0.038661 -0.001872 0.000784 0.000016 14 H -0.006441 -0.000014 -0.033603 -0.001199 0.002390 0.000005 15 O 0.003017 0.000172 -0.032872 0.001618 0.002967 -0.000045 16 C -0.000286 -0.000266 0.000280 -0.000111 -0.000292 -0.000266 17 H 0.000448 -0.000004 -0.000129 0.000001 0.000447 -0.000004 18 H -0.000766 0.001079 0.001389 -0.000002 -0.000760 0.001079 19 O 0.002984 -0.000045 -0.000133 -0.000021 0.003012 0.000168 20 C -0.021876 0.000470 0.160530 -0.014286 -0.035803 0.000555 21 H 0.000165 -0.000177 -0.033462 -0.001186 0.001374 0.000013 22 C -0.035869 0.000555 -0.014118 0.001734 -0.021783 0.000473 23 H 0.001377 0.000013 0.002185 -0.000063 0.000153 -0.000177 7 8 9 10 11 12 1 C -0.044835 0.006851 -0.027827 0.002388 0.000785 -0.029298 2 H 0.005782 -0.000147 -0.000071 0.000005 0.000016 0.004987 3 C -0.024678 0.000251 -0.040402 0.002225 0.002125 0.365485 4 H 0.000253 -0.000004 0.005548 -0.000125 -0.000183 -0.049677 5 C 0.521658 -0.035719 -0.029308 -0.006438 0.004200 -0.027813 6 H -0.048431 -0.007880 0.004988 -0.000014 -0.000184 -0.000072 7 C 5.004290 0.372726 0.365580 -0.033628 -0.038662 -0.040431 8 H 0.372726 0.638532 -0.049694 -0.001195 -0.001875 0.005548 9 C 0.365580 -0.049694 4.977323 0.372301 0.366961 0.338303 10 H -0.033628 -0.001195 0.372301 0.644046 -0.042995 -0.035493 11 H -0.038662 -0.001875 0.366961 -0.042995 0.662849 -0.030947 12 C -0.040431 0.005548 0.338303 -0.035493 -0.030947 4.977505 13 H 0.002131 -0.000183 -0.030955 0.005077 -0.013833 0.366952 14 H 0.002218 -0.000125 -0.035475 -0.012785 0.005077 0.372281 15 O -0.000128 -0.000021 0.000271 -0.000001 -0.000006 0.000801 16 C 0.000281 -0.000111 -0.000023 0.000001 -0.000011 -0.000023 17 H -0.000129 0.000001 0.000005 0.000000 0.000000 0.000005 18 H 0.001386 -0.000002 -0.000039 0.000002 -0.000003 -0.000039 19 O -0.032813 0.001616 0.000796 -0.000044 0.000192 0.000272 20 C -0.014073 0.001728 -0.012400 0.000513 0.000666 -0.024648 21 H 0.002184 -0.000063 0.000164 0.000024 -0.000561 -0.003414 22 C 0.160381 -0.014254 -0.024542 0.002814 -0.006928 -0.012417 23 H -0.033408 -0.001178 -0.003416 -0.000322 0.008099 0.000168 13 14 15 16 17 18 1 C 0.004203 -0.006441 0.003017 -0.000286 0.000448 -0.000766 2 H -0.000184 -0.000014 0.000172 -0.000266 -0.000004 0.001079 3 C -0.038661 -0.033603 -0.032872 0.000280 -0.000129 0.001389 4 H -0.001872 -0.001199 0.001618 -0.000111 0.000001 -0.000002 5 C 0.000784 0.002390 0.002967 -0.000292 0.000447 -0.000760 6 H 0.000016 0.000005 -0.000045 -0.000266 -0.000004 0.001079 7 C 0.002131 0.002218 -0.000128 0.000281 -0.000129 0.001386 8 H -0.000183 -0.000125 -0.000021 -0.000111 0.000001 -0.000002 9 C -0.030955 -0.035475 0.000271 -0.000023 0.000005 -0.000039 10 H 0.005077 -0.012785 -0.000001 0.000001 0.000000 0.000002 11 H -0.013833 0.005077 -0.000006 -0.000011 0.000000 -0.000003 12 C 0.366952 0.372281 0.000801 -0.000023 0.000005 -0.000039 13 H 0.662840 -0.042984 0.000192 -0.000011 0.000000 -0.000003 14 H -0.042984 0.644021 -0.000044 0.000001 0.000000 0.000002 15 O 0.000192 -0.000044 8.254230 0.249516 -0.037269 -0.044565 16 C -0.000011 0.000001 0.249516 4.552309 0.366016 0.372104 17 H 0.000000 0.000000 -0.037269 0.366016 0.652121 -0.061515 18 H -0.000003 0.000002 -0.044565 0.372104 -0.061515 0.656609 19 O -0.000006 -0.000001 -0.040783 0.249460 -0.037260 -0.044562 20 C -0.006923 0.002819 0.222161 -0.051629 0.003995 0.003621 21 H 0.008102 -0.000322 -0.033633 0.005374 0.000056 -0.000342 22 C 0.000667 0.000512 -0.036899 -0.051616 0.003988 0.003627 23 H -0.000560 0.000024 0.002068 0.005376 0.000056 -0.000342 19 20 21 22 23 1 C 0.002984 -0.021876 0.000165 -0.035869 0.001377 2 H -0.000045 0.000470 -0.000177 0.000555 0.000013 3 C -0.000133 0.160530 -0.033462 -0.014118 0.002185 4 H -0.000021 -0.014286 -0.001186 0.001734 -0.000063 5 C 0.003012 -0.035803 0.001374 -0.021783 0.000153 6 H 0.000168 0.000555 0.000013 0.000473 -0.000177 7 C -0.032813 -0.014073 0.002184 0.160381 -0.033408 8 H 0.001616 0.001728 -0.000063 -0.014254 -0.001178 9 C 0.000796 -0.012400 0.000164 -0.024542 -0.003416 10 H -0.000044 0.000513 0.000024 0.002814 -0.000322 11 H 0.000192 0.000666 -0.000561 -0.006928 0.008099 12 C 0.000272 -0.024648 -0.003414 -0.012417 0.000168 13 H -0.000006 -0.006923 0.008102 0.000667 -0.000560 14 H -0.000001 0.002819 -0.000322 0.000512 0.000024 15 O -0.040783 0.222161 -0.033633 -0.036899 0.002068 16 C 0.249460 -0.051629 0.005374 -0.051616 0.005376 17 H -0.037260 0.003995 0.000056 0.003988 0.000056 18 H -0.044562 0.003621 -0.000342 0.003627 -0.000342 19 O 8.254098 -0.036910 0.002068 0.222222 -0.033631 20 C -0.036910 4.871925 0.380609 0.469871 -0.040089 21 H 0.002068 0.380609 0.592161 -0.040077 -0.001580 22 C 0.222222 0.469871 -0.040077 4.871696 0.380623 23 H -0.033631 -0.040089 -0.001580 0.380623 0.592094 Mulliken charges: 1 1 C -0.059689 2 H 0.077637 3 C -0.127604 4 H 0.085223 5 C -0.059626 6 H 0.077640 7 C -0.127652 8 H 0.085198 9 C -0.178086 10 H 0.103645 11 H 0.085219 12 C -0.178035 13 H 0.085213 14 H 0.103641 15 O -0.510749 16 C 0.303926 17 H 0.109168 18 H 0.112044 19 O -0.510680 20 C 0.139174 21 H 0.122522 22 C 0.139339 23 H 0.122531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017948 3 C -0.042381 5 C 0.018014 7 C -0.042455 9 C 0.010778 12 C 0.010819 15 O -0.510749 16 C 0.525138 19 O -0.510680 20 C 0.261696 22 C 0.261870 APT charges: 1 1 C -0.465624 2 H 0.459085 3 C -0.464474 4 H 0.438710 5 C -0.465462 6 H 0.459112 7 C -0.464377 8 H 0.438699 9 C -0.885170 10 H 0.536382 11 H 0.373638 12 C -0.885119 13 H 0.373706 14 H 0.536309 15 O -0.341293 16 C -0.458026 17 H 0.612580 18 H 0.270543 19 O -0.341099 20 C -0.315695 21 H 0.451586 22 C -0.315482 23 H 0.451473 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006539 3 C -0.025764 5 C -0.006350 7 C -0.025678 9 C 0.024849 12 C 0.024896 15 O -0.341293 16 C 0.425097 19 O -0.341099 20 C 0.135891 22 C 0.135991 Electronic spatial extent (au): = 1410.8907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4527 Y= 0.0000 Z= -0.6674 Tot= 0.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5644 YY= -66.3126 ZZ= -62.8126 XY= -0.0019 XZ= 3.8592 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0012 YY= -1.7494 ZZ= 1.7506 XY= -0.0019 XZ= 3.8592 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3070 YYY= 0.0021 ZZZ= -3.1576 XYY= -4.4015 XXY= -0.0052 XXZ= 2.2305 XZZ= 9.7447 YZZ= -0.0031 YYZ= -2.9922 XYZ= -0.0058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5402 YYYY= -455.7502 ZZZZ= -374.9824 XXXY= -0.0226 XXXZ= 9.6113 YYYX= 0.0042 YYYZ= 0.0002 ZZZX= 10.5009 ZZZY= 0.0018 XXYY= -266.5213 XXZZ= -239.5322 YYZZ= -133.5057 XXYZ= -0.0010 YYXZ= 2.6786 ZZXY= 0.0011 N-N= 6.586044470998D+02 E-N=-2.482321332291D+03 KE= 4.958068936684D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164350 29.027163 2 O -19.164308 29.027174 3 O -10.287074 15.890435 4 O -10.243150 15.883095 5 O -10.242615 15.894418 6 O -10.187548 15.882151 7 O -10.187520 15.888945 8 O -10.187294 15.886676 9 O -10.187150 15.892885 10 O -10.169374 15.877414 11 O -10.168865 15.886869 12 O -1.082620 2.283495 13 O -0.993664 2.767589 14 O -0.837538 1.391263 15 O -0.757813 1.706621 16 O -0.738288 1.484496 17 O -0.734097 1.514167 18 O -0.638444 1.882513 19 O -0.607956 1.658011 20 O -0.604910 1.481688 21 O -0.588772 1.406875 22 O -0.527488 1.218872 23 O -0.500446 1.094740 24 O -0.491320 1.127126 25 O -0.472884 1.381290 26 O -0.455331 1.075377 27 O -0.442368 1.574480 28 O -0.424934 1.491241 29 O -0.410798 1.470378 30 O -0.398494 1.222489 31 O -0.392358 1.411928 32 O -0.383626 1.609796 33 O -0.360176 1.502685 34 O -0.355729 1.402159 35 O -0.342244 2.171380 36 O -0.331779 1.817718 37 O -0.322945 1.588741 38 O -0.319056 1.388907 39 O -0.273670 1.540415 40 O -0.199191 1.475827 41 O -0.187320 1.723954 42 V 0.005091 1.530289 43 V 0.018024 1.556134 44 V 0.077943 0.905111 45 V 0.100560 1.306225 46 V 0.106195 1.772495 47 V 0.113174 0.960670 48 V 0.129144 1.426738 49 V 0.136461 1.018913 50 V 0.140211 1.627896 51 V 0.145195 1.327106 52 V 0.165548 1.513907 53 V 0.170817 1.266110 54 V 0.176701 2.078101 55 V 0.185691 1.317816 56 V 0.193731 1.258057 57 V 0.201070 1.190117 58 V 0.204641 1.850111 59 V 0.242388 1.300981 60 V 0.242875 1.337616 61 V 0.244971 1.466401 62 V 0.307478 1.656614 63 V 0.311374 1.472403 64 V 0.325573 1.966310 65 V 0.359456 2.342278 66 V 0.431985 1.978533 67 V 0.464795 1.743761 68 V 0.474499 1.906529 69 V 0.493261 1.725376 70 V 0.503021 2.070516 71 V 0.522126 2.198573 72 V 0.534552 2.520112 73 V 0.534750 1.826520 74 V 0.563315 1.875157 75 V 0.566467 2.033276 76 V 0.572316 1.999242 77 V 0.580673 2.321455 78 V 0.602190 2.010082 79 V 0.631318 2.007450 80 V 0.648161 2.587622 81 V 0.656678 2.533273 82 V 0.685389 2.481192 83 V 0.694547 2.246623 84 V 0.719909 2.403169 85 V 0.737298 2.507757 86 V 0.763939 2.408604 87 V 0.766071 2.518803 88 V 0.789273 2.660611 89 V 0.802452 2.455092 90 V 0.821123 2.415257 91 V 0.826728 2.499636 92 V 0.832312 2.668301 93 V 0.833172 2.434268 94 V 0.842959 2.590464 95 V 0.848890 2.382468 96 V 0.868491 2.316099 97 V 0.869876 2.561802 98 V 0.875848 2.689634 99 V 0.878564 2.368658 100 V 0.892557 2.686358 101 V 0.922197 2.435509 102 V 0.928353 2.434798 103 V 0.929633 2.622385 104 V 0.952356 2.549733 105 V 0.969118 2.445554 106 V 1.023139 2.652682 107 V 1.047738 2.384324 108 V 1.069646 2.852885 109 V 1.104230 2.749563 110 V 1.127213 2.476498 111 V 1.136294 2.586800 112 V 1.171590 2.519830 113 V 1.208992 2.389628 114 V 1.213950 2.826462 115 V 1.233841 2.402156 116 V 1.277127 2.459725 117 V 1.302640 2.557998 118 V 1.350718 3.032060 119 V 1.371942 2.452291 120 V 1.377989 2.664963 121 V 1.409383 2.545319 122 V 1.417584 2.593480 123 V 1.447881 2.604559 124 V 1.479004 2.632410 125 V 1.556571 2.912233 126 V 1.601631 2.723082 127 V 1.602118 2.757648 128 V 1.610976 2.773356 129 V 1.652196 2.783737 130 V 1.679281 2.705763 131 V 1.692495 2.894853 132 V 1.704627 2.741068 133 V 1.714247 2.904646 134 V 1.764822 2.989361 135 V 1.813581 3.108254 136 V 1.840693 3.090794 137 V 1.844059 3.094500 138 V 1.874313 3.115424 139 V 1.896551 3.152570 140 V 1.911178 3.698480 141 V 1.913865 3.139643 142 V 1.916852 3.289373 143 V 1.932949 3.190338 144 V 1.937596 3.085444 145 V 1.954580 3.347535 146 V 1.974935 3.263384 147 V 1.984799 3.181186 148 V 2.015230 3.246329 149 V 2.020198 3.228879 150 V 2.022336 3.205853 151 V 2.046616 3.427113 152 V 2.063893 3.339638 153 V 2.083246 3.302329 154 V 2.098213 3.347043 155 V 2.158153 3.322324 156 V 2.185768 3.554134 157 V 2.191847 3.406811 158 V 2.247290 3.399040 159 V 2.251611 3.608012 160 V 2.263997 3.230134 161 V 2.289948 3.549707 162 V 2.308340 3.484380 163 V 2.324040 3.705563 164 V 2.334825 3.472546 165 V 2.360162 3.516447 166 V 2.389809 3.472340 167 V 2.398488 3.592802 168 V 2.416525 3.556858 169 V 2.419635 3.510043 170 V 2.455344 3.575528 171 V 2.458067 3.576927 172 V 2.464050 3.623127 173 V 2.479969 3.545779 174 V 2.487352 3.749604 175 V 2.512575 3.676456 176 V 2.530686 3.767122 177 V 2.556061 3.677595 178 V 2.568963 3.807739 179 V 2.571842 3.870366 180 V 2.587320 3.620659 181 V 2.591793 3.774704 182 V 2.613623 3.776790 183 V 2.622777 3.947405 184 V 2.640528 3.995469 185 V 2.696739 3.816057 186 V 2.732095 4.004101 187 V 2.735512 4.027365 188 V 2.757780 3.792264 189 V 2.762096 4.057496 190 V 2.773733 3.908414 191 V 2.778595 4.223439 192 V 2.799572 4.026880 193 V 2.847199 4.564182 194 V 2.861844 4.141680 195 V 2.892929 4.119844 196 V 2.921385 4.195120 197 V 2.963983 4.305156 198 V 2.976879 4.355836 199 V 3.062594 4.559133 200 V 3.099779 4.600440 201 V 3.112790 4.964799 202 V 3.216564 4.952936 203 V 3.257342 4.791154 204 V 3.257655 5.043806 205 V 3.281503 4.993394 206 V 3.292360 5.060638 207 V 3.324598 5.024449 208 V 3.344053 5.124649 209 V 3.386470 4.997024 210 V 3.395518 5.017171 211 V 3.473248 5.258949 212 V 3.527738 5.124850 213 V 3.688496 5.937524 214 V 3.767646 5.718742 215 V 4.069306 10.846687 216 V 4.227243 10.056187 217 V 4.259997 10.509960 218 V 4.381267 9.991067 219 V 4.427912 10.274741 220 V 4.534233 10.325508 221 V 4.547571 10.021789 222 V 4.604109 10.379908 223 V 4.708072 10.431013 224 V 4.822721 10.452369 225 V 5.078949 11.711231 Total kinetic energy from orbitals= 4.958068936684D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 160.681 0.015 175.874 -16.424 0.019 167.676 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 0.004721625 0.015093169 0.013832456 2 1 -0.001201328 -0.000124012 -0.000527136 3 6 -0.010722147 0.001154005 -0.018155593 4 1 0.001746476 0.000288642 0.003661167 5 6 0.004693915 -0.015096470 0.013815822 6 1 -0.001196341 0.000125333 -0.000530024 7 6 -0.010732734 -0.001168159 -0.018143570 8 1 0.001746980 -0.000269865 0.003668274 9 6 0.014243357 0.008971855 -0.000344573 10 1 -0.006176969 -0.002658095 -0.003902396 11 1 -0.000662502 0.000045913 0.005430980 12 6 0.014245399 -0.008986325 -0.000325874 13 1 -0.000668945 -0.000042315 0.005429682 14 1 -0.006175985 0.002661693 -0.003903288 15 8 -0.003887324 0.018071891 -0.000498480 16 6 0.022388238 -0.000013490 -0.020998149 17 1 -0.000796341 0.000003641 0.007561786 18 1 -0.008361899 0.000000981 -0.002544353 19 8 -0.003881934 -0.018070523 -0.000483531 20 6 -0.004640874 -0.014886468 0.019944085 21 1 -0.000022795 0.004243950 -0.011456675 22 6 -0.004623436 0.014901658 0.019941924 23 1 -0.000034435 -0.004247011 -0.011472531 ------------------------------------------------------------------- Cartesian Forces: Max 0.022388238 RMS 0.009246755 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015160691 RMS 0.003561761 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04149 0.00021 0.00189 0.00241 0.00407 Eigenvalues --- 0.01336 0.01400 0.01493 0.01571 0.02273 Eigenvalues --- 0.02364 0.02510 0.02868 0.03305 0.03471 Eigenvalues --- 0.03553 0.03984 0.04272 0.04618 0.05130 Eigenvalues --- 0.05138 0.05478 0.07108 0.07205 0.07367 Eigenvalues --- 0.07575 0.07775 0.08408 0.09211 0.09436 Eigenvalues --- 0.09545 0.10027 0.10479 0.10881 0.11689 Eigenvalues --- 0.11741 0.12639 0.14490 0.18558 0.19081 Eigenvalues --- 0.23532 0.25292 0.25728 0.26072 0.28470 Eigenvalues --- 0.29688 0.29921 0.30245 0.31297 0.31681 Eigenvalues --- 0.32049 0.32541 0.33699 0.35081 0.35088 Eigenvalues --- 0.35790 0.35867 0.37344 0.38576 0.38939 Eigenvalues --- 0.41351 0.41592 0.43708 Eigenvectors required to have negative eigenvalues: R6 R11 D79 D81 D66 1 0.55300 0.55253 -0.18527 0.18526 -0.14128 D73 R24 D5 D30 D2 1 0.14117 -0.13192 -0.12203 0.12196 -0.12061 RFO step: Lambda0=3.997139044D-03 Lambda=-1.19943186D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.03934024 RMS(Int)= 0.00050353 Iteration 2 RMS(Cart)= 0.00049866 RMS(Int)= 0.00016654 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05226 0.00018 0.00000 0.00088 0.00088 2.05314 R2 2.62366 0.01169 0.00000 -0.00429 -0.00443 2.61923 R3 2.66061 -0.01168 0.00000 0.00197 0.00168 2.66229 R4 2.05836 -0.00087 0.00000 -0.00169 -0.00169 2.05666 R5 2.85370 0.00340 0.00000 0.00530 0.00525 2.85895 R6 4.04687 0.00100 0.00000 0.18247 0.18259 4.22946 R7 2.05228 0.00017 0.00000 0.00088 0.00088 2.05315 R8 2.62357 0.01168 0.00000 -0.00427 -0.00440 2.61916 R9 2.05830 -0.00086 0.00000 -0.00166 -0.00166 2.05664 R10 2.85362 0.00341 0.00000 0.00534 0.00529 2.85891 R11 4.04917 0.00100 0.00000 0.18205 0.18217 4.23135 R12 2.10004 -0.00766 0.00000 -0.01894 -0.01894 2.08110 R13 2.08946 -0.00503 0.00000 -0.01145 -0.01145 2.07800 R14 2.91502 0.00313 0.00000 0.01820 0.01807 2.93309 R15 2.08945 -0.00503 0.00000 -0.01145 -0.01145 2.07800 R16 2.10003 -0.00766 0.00000 -0.01894 -0.01894 2.08109 R17 2.74585 -0.01516 0.00000 -0.04342 -0.04322 2.70263 R18 2.66737 -0.00869 0.00000 -0.03098 -0.03107 2.63630 R19 2.07332 -0.00153 0.00000 0.00263 0.00263 2.07595 R20 2.07465 -0.00378 0.00000 -0.00157 -0.00157 2.07308 R21 2.74594 -0.01516 0.00000 -0.04344 -0.04324 2.70270 R22 2.66715 -0.00870 0.00000 -0.03092 -0.03100 2.63614 R23 2.02815 0.00497 0.00000 0.00834 0.00834 2.03649 R24 2.64428 0.00236 0.00000 -0.02241 -0.02225 2.62203 R25 2.02808 0.00497 0.00000 0.00836 0.00836 2.03645 A1 2.10990 -0.00013 0.00000 -0.00767 -0.00774 2.10215 A2 2.09700 0.00014 0.00000 -0.00187 -0.00198 2.09501 A3 2.06024 -0.00027 0.00000 0.00494 0.00479 2.06503 A4 2.09649 -0.00072 0.00000 -0.00767 -0.00782 2.08867 A5 2.09441 0.00000 0.00000 0.00533 0.00549 2.09990 A6 1.70249 0.00247 0.00000 0.00329 0.00329 1.70578 A7 2.01604 -0.00077 0.00000 0.00437 0.00436 2.02039 A8 1.71223 0.00003 0.00000 0.00372 0.00390 1.71613 A9 1.66244 0.00107 0.00000 -0.01194 -0.01210 1.65034 A10 2.09696 0.00014 0.00000 -0.00186 -0.00197 2.09499 A11 2.06027 -0.00026 0.00000 0.00497 0.00482 2.06509 A12 2.10991 -0.00013 0.00000 -0.00770 -0.00778 2.10214 A13 2.09664 -0.00072 0.00000 -0.00772 -0.00786 2.08877 A14 2.09458 0.00000 0.00000 0.00529 0.00545 2.10003 A15 1.70202 0.00247 0.00000 0.00336 0.00336 1.70538 A16 2.01608 -0.00076 0.00000 0.00436 0.00435 2.02044 A17 1.71218 0.00002 0.00000 0.00380 0.00398 1.71617 A18 1.66208 0.00107 0.00000 -0.01188 -0.01205 1.65004 A19 1.87873 0.00162 0.00000 0.00270 0.00275 1.88148 A20 1.93894 -0.00145 0.00000 -0.00824 -0.00817 1.93077 A21 1.96892 -0.00146 0.00000 -0.00028 -0.00047 1.96845 A22 1.83856 -0.00055 0.00000 -0.00068 -0.00071 1.83785 A23 1.90601 0.00024 0.00000 -0.00319 -0.00306 1.90296 A24 1.92714 0.00169 0.00000 0.00950 0.00949 1.93663 A25 1.96888 -0.00146 0.00000 -0.00026 -0.00045 1.96843 A26 1.93898 -0.00145 0.00000 -0.00825 -0.00818 1.93079 A27 1.87871 0.00161 0.00000 0.00269 0.00274 1.88145 A28 1.92713 0.00169 0.00000 0.00949 0.00948 1.93661 A29 1.90604 0.00024 0.00000 -0.00320 -0.00306 1.90298 A30 1.83856 -0.00054 0.00000 -0.00066 -0.00069 1.83787 A31 1.86976 0.00139 0.00000 -0.00244 -0.00244 1.86732 A32 1.88613 0.00087 0.00000 0.01928 0.01888 1.90501 A33 1.89746 0.00174 0.00000 0.01570 0.01540 1.91285 A34 1.85872 0.00328 0.00000 0.01158 0.01149 1.87021 A35 2.03079 -0.00760 0.00000 -0.07489 -0.07480 1.95599 A36 1.88611 0.00086 0.00000 0.01928 0.01888 1.90499 A37 1.89737 0.00174 0.00000 0.01571 0.01540 1.91278 A38 1.86974 0.00139 0.00000 -0.00244 -0.00244 1.86730 A39 1.77882 0.00561 0.00000 0.01747 0.01738 1.79619 A40 1.53356 0.00215 0.00000 0.00122 0.00032 1.53387 A41 1.88279 -0.00063 0.00000 -0.00892 -0.00870 1.87409 A42 1.94725 0.00317 0.00000 0.04051 0.04064 1.98789 A43 1.90613 -0.00309 0.00000 -0.00153 -0.00160 1.90453 A44 2.29932 -0.00325 0.00000 -0.04024 -0.04032 2.25900 A45 1.77881 0.00561 0.00000 0.01749 0.01739 1.79620 A46 1.88231 -0.00064 0.00000 -0.00885 -0.00864 1.87368 A47 1.53268 0.00216 0.00000 0.00144 0.00054 1.53322 A48 1.90630 -0.00308 0.00000 -0.00156 -0.00164 1.90466 A49 1.94743 0.00317 0.00000 0.04049 0.04061 1.98804 A50 2.29975 -0.00325 0.00000 -0.04036 -0.04044 2.25931 D1 -0.00048 -0.00212 0.00000 -0.03811 -0.03810 -0.03858 D2 -2.71432 0.00204 0.00000 -0.04456 -0.04457 -2.75889 D3 1.81396 -0.00073 0.00000 -0.03377 -0.03362 1.78034 D4 -2.95080 -0.00065 0.00000 -0.01086 -0.01081 -2.96161 D5 0.61855 0.00351 0.00000 -0.01731 -0.01727 0.60128 D6 -1.13636 0.00074 0.00000 -0.00652 -0.00632 -1.14268 D7 -0.00014 0.00000 0.00000 0.00008 0.00007 -0.00007 D8 -2.95198 0.00149 0.00000 0.02773 0.02786 -2.92412 D9 2.95165 -0.00149 0.00000 -0.02763 -0.02777 2.92388 D10 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00017 D11 -0.58868 -0.00298 0.00000 0.01807 0.01799 -0.57069 D12 -2.76337 -0.00298 0.00000 0.01212 0.01216 -2.75122 D13 1.51528 -0.00249 0.00000 0.01574 0.01574 1.53102 D14 2.96179 0.00100 0.00000 0.01478 0.01466 2.97645 D15 0.78710 0.00100 0.00000 0.00882 0.00883 0.79592 D16 -1.21743 0.00149 0.00000 0.01244 0.01241 -1.20502 D17 1.18891 0.00057 0.00000 0.01580 0.01561 1.20452 D18 -0.98578 0.00057 0.00000 0.00985 0.00977 -0.97601 D19 -2.99031 0.00107 0.00000 0.01347 0.01336 -2.97695 D20 -1.00668 0.00052 0.00000 -0.00662 -0.00638 -1.01306 D21 -2.95446 -0.00342 0.00000 -0.04908 -0.04903 -3.00349 D22 0.99919 -0.00063 0.00000 -0.00381 -0.00370 0.99549 D23 1.12291 0.00039 0.00000 -0.01286 -0.01271 1.11020 D24 -0.82487 -0.00355 0.00000 -0.05532 -0.05536 -0.88023 D25 3.12878 -0.00075 0.00000 -0.01005 -0.01003 3.11874 D26 -3.12278 -0.00017 0.00000 -0.01019 -0.01007 -3.13285 D27 1.21262 -0.00411 0.00000 -0.05265 -0.05272 1.15990 D28 -1.11692 -0.00131 0.00000 -0.00738 -0.00739 -1.12431 D29 2.95027 0.00065 0.00000 0.01106 0.01100 2.96127 D30 -0.61810 -0.00351 0.00000 0.01727 0.01724 -0.60086 D31 1.13614 -0.00073 0.00000 0.00659 0.00638 1.14253 D32 -0.00010 0.00212 0.00000 0.03825 0.03824 0.03814 D33 2.71472 -0.00204 0.00000 0.04446 0.04448 2.75919 D34 -1.81423 0.00074 0.00000 0.03378 0.03362 -1.78060 D35 -1.51590 0.00248 0.00000 -0.01570 -0.01571 -1.53161 D36 2.76277 0.00298 0.00000 -0.01208 -0.01211 2.75066 D37 0.58807 0.00297 0.00000 -0.01803 -0.01796 0.57011 D38 1.21778 -0.00149 0.00000 -0.01263 -0.01260 1.20517 D39 -0.78674 -0.00100 0.00000 -0.00901 -0.00901 -0.79575 D40 -2.96144 -0.00100 0.00000 -0.01497 -0.01485 -2.97629 D41 2.99042 -0.00107 0.00000 -0.01354 -0.01343 2.97699 D42 0.98591 -0.00058 0.00000 -0.00992 -0.00983 0.97607 D43 -1.18879 -0.00058 0.00000 -0.01587 -0.01568 -1.20447 D44 1.00641 -0.00052 0.00000 0.00665 0.00641 1.01282 D45 -0.99946 0.00063 0.00000 0.00386 0.00375 -0.99572 D46 2.95419 0.00342 0.00000 0.04912 0.04907 3.00326 D47 -1.12320 -0.00039 0.00000 0.01290 0.01276 -1.11044 D48 -3.12908 0.00076 0.00000 0.01011 0.01009 -3.11898 D49 0.82458 0.00355 0.00000 0.05537 0.05541 0.88000 D50 3.12253 0.00017 0.00000 0.01021 0.01009 3.13262 D51 1.11665 0.00132 0.00000 0.00742 0.00743 1.12408 D52 -1.21288 0.00411 0.00000 0.05268 0.05275 -1.16012 D53 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00031 D54 2.18149 -0.00170 0.00000 -0.00376 -0.00383 2.17767 D55 -2.08791 -0.00126 0.00000 -0.00107 -0.00110 -2.08902 D56 2.08863 0.00126 0.00000 0.00101 0.00105 2.08968 D57 -2.01340 -0.00043 0.00000 -0.00271 -0.00275 -2.01615 D58 0.00038 0.00000 0.00000 -0.00002 -0.00002 0.00035 D59 -2.18079 0.00169 0.00000 0.00369 0.00376 -2.17703 D60 0.00036 0.00000 0.00000 -0.00004 -0.00004 0.00032 D61 2.01414 0.00043 0.00000 0.00265 0.00268 2.01682 D62 2.17569 0.00390 0.00000 0.01864 0.01892 2.19461 D63 -1.88874 -0.00385 0.00000 -0.05143 -0.05165 -1.94039 D64 0.15284 0.00081 0.00000 -0.01898 -0.01898 0.13387 D65 1.89181 0.00057 0.00000 0.01044 0.01052 1.90233 D66 -2.77804 0.00593 0.00000 0.02810 0.02820 -2.74985 D67 -0.09682 -0.00020 0.00000 0.01278 0.01269 -0.08414 D68 -0.15265 -0.00081 0.00000 0.01895 0.01894 -0.13371 D69 -2.17551 -0.00389 0.00000 -0.01867 -0.01895 -2.19446 D70 1.88899 0.00386 0.00000 0.05139 0.05161 1.94061 D71 -1.89186 -0.00056 0.00000 -0.01042 -0.01050 -1.90235 D72 0.09630 0.00019 0.00000 -0.01269 -0.01260 0.08371 D73 2.77892 -0.00593 0.00000 -0.02830 -0.02841 2.75051 D74 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D75 -1.91973 -0.00474 0.00000 -0.01523 -0.01516 -1.93489 D76 1.80704 0.00071 0.00000 -0.02880 -0.02844 1.77860 D77 1.92022 0.00474 0.00000 0.01515 0.01508 1.93530 D78 0.00033 0.00000 0.00000 -0.00006 -0.00006 0.00027 D79 -2.55609 0.00545 0.00000 -0.01362 -0.01333 -2.56943 D80 -1.80821 -0.00071 0.00000 0.02914 0.02878 -1.77943 D81 2.55508 -0.00545 0.00000 0.01393 0.01364 2.56872 D82 -0.00134 0.00001 0.00000 0.00037 0.00036 -0.00098 Item Value Threshold Converged? Maximum Force 0.015161 0.000450 NO RMS Force 0.003562 0.000300 NO Maximum Displacement 0.191481 0.001800 NO RMS Displacement 0.039289 0.001200 NO Predicted change in Energy=-4.155022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656500 -0.703864 1.485417 2 1 0 0.180780 -1.247267 2.297103 3 6 0 1.031306 -1.361836 0.324514 4 1 0 0.879998 -2.436399 0.241448 5 6 0 0.656965 0.704959 1.484970 6 1 0 0.181543 1.249174 2.296293 7 6 0 1.032384 1.362003 0.323784 8 1 0 0.881536 2.436555 0.239854 9 6 0 2.098624 0.775492 -0.575053 10 1 0 3.076055 1.134461 -0.216485 11 1 0 2.002443 1.168496 -1.597544 12 6 0 2.098184 -0.776635 -0.574458 13 1 0 2.002107 -1.170349 -1.596683 14 1 0 3.075272 -1.135906 -0.215273 15 8 0 -1.790019 -1.150721 -0.264287 16 6 0 -2.442222 0.000335 0.278933 17 1 0 -3.494670 0.000339 -0.035954 18 1 0 -2.338738 0.000754 1.371069 19 8 0 -1.789779 1.150919 -0.265101 20 6 0 -0.672701 -0.694019 -0.963750 21 1 0 -0.319299 -1.378824 -1.717081 22 6 0 -0.672743 0.693500 -0.964377 23 1 0 -0.318746 1.377896 -1.717768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086476 0.000000 3 C 1.386039 2.151192 0.000000 4 H 2.144549 2.475612 1.088338 0.000000 5 C 1.408823 2.167371 2.399673 3.385886 0.000000 6 H 2.167362 2.496442 3.380441 4.277111 1.086481 7 C 2.399685 3.380460 2.723840 3.802350 1.386001 8 H 3.385897 4.277134 3.802285 4.872955 2.144568 9 C 2.917834 4.002369 2.552755 3.531001 2.515363 10 H 3.482837 4.513687 3.271877 4.217038 2.988548 11 H 3.849928 4.931799 3.322649 4.199648 3.395154 12 C 2.515320 3.484794 1.512891 2.214610 2.917786 13 H 3.395233 4.299385 2.161046 2.498146 3.850035 14 H 2.988221 3.834386 2.126079 2.592123 3.482502 15 O 3.040822 3.233278 2.889833 3.006282 3.534286 16 C 3.399055 3.536900 3.731351 4.120221 3.399408 17 H 4.476906 4.528643 4.740245 5.015214 4.477251 18 H 3.079125 2.960248 3.782741 4.192377 3.079467 19 O 3.533952 4.024834 3.823625 4.500351 3.041083 20 C 2.786627 3.415798 2.238134 2.626645 3.117913 21 H 3.415224 4.047352 2.447965 2.528362 3.943143 22 C 3.117852 3.890029 2.964697 3.696118 2.787033 23 H 3.942743 4.822882 3.674192 4.452456 3.415024 6 7 8 9 10 6 H 0.000000 7 C 2.151151 0.000000 8 H 2.475643 1.088329 0.000000 9 C 3.484854 1.512869 2.214612 0.000000 10 H 3.834764 2.126090 2.592220 1.101272 0.000000 11 H 4.299320 2.161009 2.498086 1.099632 1.749606 12 C 4.002327 2.552752 3.530995 1.552127 2.176388 13 H 4.931917 3.322855 4.199798 2.199850 2.893175 14 H 4.513340 3.271624 4.216882 2.176401 2.270368 15 O 4.025310 3.824339 4.501101 4.350680 5.376153 16 C 3.537440 3.732162 4.121172 4.685023 5.655356 17 H 4.529184 4.741072 5.016213 5.672427 6.670326 18 H 2.960812 3.783420 4.193201 4.906913 5.755484 19 O 3.233652 2.890666 3.007285 3.918762 4.866105 20 C 3.890194 2.965179 3.696594 3.160821 4.237323 21 H 4.823317 3.674822 4.452944 3.433899 4.482948 22 C 3.416218 2.239132 2.627583 2.799780 3.848021 23 H 4.047165 2.448212 2.528580 2.740870 3.719917 11 12 13 14 15 11 H 0.000000 12 C 2.199865 0.000000 13 H 2.338846 1.099630 0.000000 14 H 2.893424 1.101268 1.749618 0.000000 15 O 4.641025 3.918452 4.019439 4.865561 0.000000 16 C 4.963951 4.684788 4.963919 5.654911 1.430169 17 H 5.832787 5.672186 5.832747 6.669884 2.069519 18 H 5.387220 4.906698 5.387204 5.754996 2.073975 19 O 4.019535 4.350566 4.641099 5.375944 2.301640 20 C 3.320700 2.799317 2.789640 3.847438 1.395072 21 H 3.448713 2.740884 2.333856 3.719886 2.079822 22 C 2.789828 3.160912 3.320929 4.237393 2.267065 23 H 2.333714 3.433760 3.448851 4.482862 3.266673 16 17 18 19 20 16 C 0.000000 17 H 1.098545 0.000000 18 H 1.097028 1.820959 0.000000 19 O 1.430209 2.069540 2.073955 0.000000 20 C 2.271033 3.050647 2.951232 2.267106 0.000000 21 H 3.223810 3.848540 3.939294 3.266521 1.077663 22 C 2.270981 3.050527 2.951227 1.394987 1.387519 23 H 3.223916 3.848721 3.939264 2.079831 2.233082 21 22 23 21 H 0.000000 22 C 2.232939 0.000000 23 H 2.756720 1.077640 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700222 0.703955 1.465468 2 1 0 -0.247999 1.247433 2.290426 3 6 0 -1.041587 1.361830 0.294241 4 1 0 -0.887989 2.436392 0.215469 5 6 0 -0.700634 -0.704867 1.465113 6 1 0 -0.248668 -1.249008 2.289782 7 6 0 -1.042567 -1.362009 0.293684 8 1 0 -0.889343 -2.436562 0.214196 9 6 0 -2.082599 -0.775596 -0.635416 10 1 0 -3.069903 -1.134568 -0.305010 11 1 0 -1.957112 -1.168674 -1.654697 12 6 0 -2.082219 0.776531 -0.634925 13 1 0 -1.956866 1.170172 -1.654002 14 1 0 -3.069219 1.135799 -0.303946 15 8 0 1.795475 1.150757 -0.213361 16 6 0 2.431857 -0.000239 0.348431 17 1 0 3.492906 -0.000235 0.063867 18 1 0 2.297084 -0.000580 1.437149 19 8 0 1.795323 -1.150883 -0.214010 20 6 0 0.698696 0.693969 -0.944557 21 1 0 0.367033 1.378708 -1.707768 22 6 0 0.698795 -0.693550 -0.945078 23 1 0 0.366577 -1.378012 -1.708264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383089 1.0403731 0.9659219 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9566180843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.77D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000039 0.013849 -0.000012 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. 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) = -500.506941202 A.U. after 13 cycles NFock= 13 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 0.002825390 0.004560149 0.004865244 2 1 -0.000815383 0.000015827 -0.000394141 3 6 -0.004421618 0.000570751 -0.006650682 4 1 0.000916487 -0.000049940 0.001932389 5 6 0.002816013 -0.004560996 0.004859376 6 1 -0.000813035 -0.000015206 -0.000394288 7 6 -0.004431926 -0.000578438 -0.006653168 8 1 0.000919017 0.000055882 0.001937620 9 6 0.004652087 0.002821882 0.000144045 10 1 -0.001563837 -0.000621238 -0.001115976 11 1 -0.000390425 -0.000005042 0.001471597 12 6 0.004653972 -0.002825474 0.000148992 13 1 -0.000392593 0.000005469 0.001471586 14 1 -0.001563428 0.000623031 -0.001116046 15 8 -0.001756087 0.004332009 -0.000198185 16 6 0.005724608 -0.000003710 -0.006407963 17 1 -0.000524851 0.000001126 0.002455358 18 1 -0.002889807 0.000000178 -0.000575555 19 8 -0.001752728 -0.004331740 -0.000195156 20 6 -0.000611503 -0.006615725 0.006656533 21 1 0.000009900 0.002543749 -0.004447947 22 6 -0.000587688 0.006624036 0.006663080 23 1 -0.000002562 -0.002546581 -0.004456714 ------------------------------------------------------------------- Cartesian Forces: Max 0.006663080 RMS 0.003135351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003740534 RMS 0.001147380 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04013 0.00021 0.00189 0.00249 0.00407 Eigenvalues --- 0.01336 0.01398 0.01493 0.01575 0.02271 Eigenvalues --- 0.02363 0.02510 0.02847 0.03232 0.03470 Eigenvalues --- 0.03552 0.03984 0.04265 0.04617 0.05129 Eigenvalues --- 0.05136 0.05432 0.07107 0.07208 0.07367 Eigenvalues --- 0.07572 0.07789 0.08408 0.09180 0.09435 Eigenvalues --- 0.09509 0.10005 0.10477 0.10878 0.11685 Eigenvalues --- 0.11734 0.12636 0.14487 0.18555 0.19059 Eigenvalues --- 0.23531 0.25305 0.25728 0.26065 0.28475 Eigenvalues --- 0.29688 0.29918 0.30247 0.31297 0.31682 Eigenvalues --- 0.32011 0.32541 0.33699 0.35081 0.35088 Eigenvalues --- 0.35790 0.35867 0.37433 0.38576 0.38940 Eigenvalues --- 0.41348 0.41608 0.43689 Eigenvectors required to have negative eigenvalues: R6 R11 D79 D81 D66 1 0.55983 0.55940 -0.17849 0.17847 -0.14493 D73 R24 D5 D30 D2 1 0.14486 -0.12731 -0.11987 0.11981 -0.11642 RFO step: Lambda0=5.309289364D-04 Lambda=-2.32401041D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03426021 RMS(Int)= 0.00046240 Iteration 2 RMS(Cart)= 0.00050850 RMS(Int)= 0.00009383 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05314 0.00005 0.00000 0.00041 0.00041 2.05355 R2 2.61923 0.00374 0.00000 -0.00425 -0.00430 2.61494 R3 2.66229 -0.00344 0.00000 0.00301 0.00291 2.66520 R4 2.05666 -0.00023 0.00000 -0.00038 -0.00038 2.05628 R5 2.85895 0.00114 0.00000 0.00279 0.00278 2.86173 R6 4.22946 0.00092 0.00000 0.10752 0.10755 4.33701 R7 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R8 2.61916 0.00374 0.00000 -0.00416 -0.00420 2.61496 R9 2.05664 -0.00022 0.00000 -0.00036 -0.00036 2.05628 R10 2.85891 0.00114 0.00000 0.00284 0.00283 2.86174 R11 4.23135 0.00092 0.00000 0.10573 0.10577 4.33711 R12 2.08110 -0.00195 0.00000 -0.00652 -0.00652 2.07458 R13 2.07800 -0.00134 0.00000 -0.00412 -0.00412 2.07388 R14 2.93309 0.00099 0.00000 0.00978 0.00976 2.94285 R15 2.07800 -0.00133 0.00000 -0.00412 -0.00412 2.07388 R16 2.08109 -0.00195 0.00000 -0.00651 -0.00651 2.07459 R17 2.70263 -0.00343 0.00000 -0.01132 -0.01128 2.69135 R18 2.63630 -0.00134 0.00000 -0.01132 -0.01134 2.62497 R19 2.07595 -0.00020 0.00000 0.00265 0.00265 2.07860 R20 2.07308 -0.00084 0.00000 0.00084 0.00084 2.07393 R21 2.70270 -0.00343 0.00000 -0.01142 -0.01137 2.69133 R22 2.63614 -0.00134 0.00000 -0.01113 -0.01115 2.62500 R23 2.03649 0.00150 0.00000 0.00421 0.00421 2.04070 R24 2.62203 0.00183 0.00000 -0.00938 -0.00931 2.61272 R25 2.03645 0.00150 0.00000 0.00426 0.00426 2.04070 A1 2.10215 -0.00008 0.00000 -0.00571 -0.00586 2.09629 A2 2.09501 0.00005 0.00000 -0.00308 -0.00326 2.09176 A3 2.06503 -0.00010 0.00000 0.00311 0.00305 2.06808 A4 2.08867 -0.00031 0.00000 -0.00990 -0.01000 2.07868 A5 2.09990 -0.00012 0.00000 0.00272 0.00278 2.10269 A6 1.70578 0.00109 0.00000 0.00265 0.00267 1.70845 A7 2.02039 -0.00019 0.00000 0.00424 0.00427 2.02466 A8 1.71613 0.00007 0.00000 0.01366 0.01374 1.72987 A9 1.65034 0.00033 0.00000 -0.00878 -0.00886 1.64148 A10 2.09499 0.00005 0.00000 -0.00305 -0.00323 2.09176 A11 2.06509 -0.00010 0.00000 0.00304 0.00299 2.06808 A12 2.10214 -0.00009 0.00000 -0.00569 -0.00585 2.09629 A13 2.08877 -0.00031 0.00000 -0.01000 -0.01011 2.07866 A14 2.10003 -0.00012 0.00000 0.00261 0.00267 2.10271 A15 1.70538 0.00109 0.00000 0.00300 0.00303 1.70841 A16 2.02044 -0.00019 0.00000 0.00418 0.00421 2.02464 A17 1.71617 0.00007 0.00000 0.01374 0.01383 1.72999 A18 1.65004 0.00033 0.00000 -0.00853 -0.00861 1.64143 A19 1.88148 0.00056 0.00000 0.00269 0.00271 1.88419 A20 1.93077 -0.00055 0.00000 -0.00560 -0.00557 1.92520 A21 1.96845 -0.00042 0.00000 0.00022 0.00014 1.96859 A22 1.83785 -0.00013 0.00000 0.00024 0.00023 1.83807 A23 1.90296 0.00005 0.00000 0.00069 0.00073 1.90368 A24 1.93663 0.00053 0.00000 0.00190 0.00190 1.93853 A25 1.96843 -0.00042 0.00000 0.00025 0.00017 1.96860 A26 1.93079 -0.00056 0.00000 -0.00560 -0.00557 1.92522 A27 1.88145 0.00056 0.00000 0.00270 0.00272 1.88416 A28 1.93661 0.00053 0.00000 0.00191 0.00191 1.93853 A29 1.90298 0.00005 0.00000 0.00066 0.00070 1.90368 A30 1.83787 -0.00013 0.00000 0.00022 0.00021 1.83808 A31 1.86732 0.00060 0.00000 -0.00232 -0.00271 1.86461 A32 1.90501 0.00035 0.00000 0.00994 0.00987 1.91488 A33 1.91285 0.00062 0.00000 0.00455 0.00458 1.91743 A34 1.87021 0.00084 0.00000 0.00780 0.00746 1.87767 A35 1.95599 -0.00263 0.00000 -0.03493 -0.03492 1.92107 A36 1.90499 0.00035 0.00000 0.00995 0.00988 1.91487 A37 1.91278 0.00062 0.00000 0.00463 0.00467 1.91744 A38 1.86730 0.00060 0.00000 -0.00230 -0.00269 1.86462 A39 1.79619 0.00234 0.00000 0.01283 0.01281 1.80900 A40 1.53387 0.00087 0.00000 0.00939 0.00899 1.54287 A41 1.87409 -0.00034 0.00000 -0.00530 -0.00524 1.86885 A42 1.98789 0.00121 0.00000 0.02908 0.02901 2.01690 A43 1.90453 -0.00103 0.00000 0.00228 0.00217 1.90669 A44 2.25900 -0.00152 0.00000 -0.03878 -0.03875 2.22025 A45 1.79620 0.00234 0.00000 0.01292 0.01290 1.80910 A46 1.87368 -0.00034 0.00000 -0.00487 -0.00480 1.86887 A47 1.53322 0.00088 0.00000 0.01004 0.00967 1.54290 A48 1.90466 -0.00103 0.00000 0.00212 0.00200 1.90666 A49 1.98804 0.00121 0.00000 0.02893 0.02884 2.01688 A50 2.25931 -0.00152 0.00000 -0.03913 -0.03910 2.22022 D1 -0.03858 -0.00110 0.00000 -0.04755 -0.04750 -0.08608 D2 -2.75889 0.00061 0.00000 -0.04063 -0.04064 -2.79953 D3 1.78034 -0.00042 0.00000 -0.03253 -0.03248 1.74786 D4 -2.96161 -0.00041 0.00000 -0.01804 -0.01797 -2.97957 D5 0.60128 0.00130 0.00000 -0.01112 -0.01111 0.59017 D6 -1.14268 0.00027 0.00000 -0.00302 -0.00294 -1.14562 D7 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00004 D8 -2.92412 0.00070 0.00000 0.02995 0.03002 -2.89410 D9 2.92388 -0.00070 0.00000 -0.02963 -0.02970 2.89419 D10 -0.00017 0.00000 0.00000 0.00022 0.00022 0.00005 D11 -0.57069 -0.00114 0.00000 0.01140 0.01137 -0.55932 D12 -2.75122 -0.00110 0.00000 0.01303 0.01303 -2.73819 D13 1.53102 -0.00096 0.00000 0.01420 0.01419 1.54521 D14 2.97645 0.00053 0.00000 0.02133 0.02132 2.99777 D15 0.79592 0.00058 0.00000 0.02296 0.02298 0.81890 D16 -1.20502 0.00071 0.00000 0.02413 0.02414 -1.18088 D17 1.20452 0.00032 0.00000 0.00967 0.00962 1.21414 D18 -0.97601 0.00036 0.00000 0.01130 0.01128 -0.96473 D19 -2.97695 0.00050 0.00000 0.01247 0.01244 -2.96451 D20 -1.01306 -0.00004 0.00000 -0.00905 -0.00889 -1.02194 D21 -3.00349 -0.00164 0.00000 -0.04193 -0.04193 -3.04542 D22 0.99549 -0.00027 0.00000 -0.00281 -0.00277 0.99272 D23 1.11020 -0.00006 0.00000 -0.01527 -0.01511 1.09509 D24 -0.88023 -0.00166 0.00000 -0.04815 -0.04816 -0.92839 D25 3.11874 -0.00029 0.00000 -0.00902 -0.00900 3.10975 D26 -3.13285 -0.00018 0.00000 -0.01048 -0.01037 3.13996 D27 1.15990 -0.00177 0.00000 -0.04336 -0.04341 1.11648 D28 -1.12431 -0.00040 0.00000 -0.00424 -0.00425 -1.12856 D29 2.96127 0.00041 0.00000 0.01841 0.01833 2.97960 D30 -0.60086 -0.00130 0.00000 0.01070 0.01069 -0.59017 D31 1.14253 -0.00027 0.00000 0.00309 0.00301 1.14554 D32 0.03814 0.00110 0.00000 0.04804 0.04798 0.08613 D33 2.75919 -0.00062 0.00000 0.04033 0.04035 2.79954 D34 -1.78060 0.00042 0.00000 0.03272 0.03267 -1.74793 D35 -1.53161 0.00096 0.00000 -0.01384 -0.01383 -1.54544 D36 2.75066 0.00110 0.00000 -0.01269 -0.01268 2.73797 D37 0.57011 0.00114 0.00000 -0.01102 -0.01100 0.55912 D38 1.20517 -0.00072 0.00000 -0.02453 -0.02454 1.18063 D39 -0.79575 -0.00058 0.00000 -0.02338 -0.02340 -0.81915 D40 -2.97629 -0.00054 0.00000 -0.02171 -0.02171 -2.99800 D41 2.97699 -0.00050 0.00000 -0.01267 -0.01263 2.96436 D42 0.97607 -0.00037 0.00000 -0.01151 -0.01148 0.96459 D43 -1.20447 -0.00032 0.00000 -0.00984 -0.00980 -1.21427 D44 1.01282 0.00004 0.00000 0.00918 0.00902 1.02184 D45 -0.99572 0.00027 0.00000 0.00291 0.00287 -0.99284 D46 3.00326 0.00164 0.00000 0.04206 0.04206 3.04532 D47 -1.11044 0.00007 0.00000 0.01540 0.01525 -1.09520 D48 -3.11898 0.00029 0.00000 0.00913 0.00910 -3.10988 D49 0.88000 0.00166 0.00000 0.04828 0.04829 0.92828 D50 3.13262 0.00018 0.00000 0.01062 0.01050 -3.14006 D51 1.12408 0.00040 0.00000 0.00434 0.00435 1.12844 D52 -1.16012 0.00177 0.00000 0.04349 0.04354 -1.11659 D53 0.00031 0.00000 0.00000 -0.00018 -0.00018 0.00014 D54 2.17767 -0.00064 0.00000 -0.00591 -0.00593 2.17174 D55 -2.08902 -0.00047 0.00000 -0.00418 -0.00418 -2.09320 D56 2.08968 0.00047 0.00000 0.00382 0.00382 2.09351 D57 -2.01615 -0.00017 0.00000 -0.00192 -0.00193 -2.01808 D58 0.00035 0.00000 0.00000 -0.00018 -0.00018 0.00017 D59 -2.17703 0.00064 0.00000 0.00559 0.00561 -2.17143 D60 0.00032 0.00000 0.00000 -0.00015 -0.00015 0.00017 D61 2.01682 0.00017 0.00000 0.00159 0.00160 2.01843 D62 2.19461 0.00122 0.00000 -0.02550 -0.02545 2.16916 D63 -1.94039 -0.00142 0.00000 -0.05950 -0.05949 -1.99988 D64 0.13387 0.00015 0.00000 -0.04698 -0.04696 0.08691 D65 1.90233 0.00031 0.00000 0.03100 0.03097 1.93330 D66 -2.74985 0.00268 0.00000 0.05488 0.05514 -2.69471 D67 -0.08414 -0.00002 0.00000 0.02993 0.02982 -0.05431 D68 -0.13371 -0.00015 0.00000 0.04679 0.04678 -0.08693 D69 -2.19446 -0.00122 0.00000 0.02533 0.02528 -2.16918 D70 1.94061 0.00142 0.00000 0.05926 0.05925 1.99985 D71 -1.90235 -0.00031 0.00000 -0.03098 -0.03096 -1.93331 D72 0.08371 0.00002 0.00000 -0.02944 -0.02934 0.05437 D73 2.75051 -0.00268 0.00000 -0.05559 -0.05589 2.69463 D74 0.00014 0.00000 0.00000 -0.00006 -0.00006 0.00008 D75 -1.93489 -0.00206 0.00000 -0.01361 -0.01356 -1.94845 D76 1.77860 0.00016 0.00000 -0.00985 -0.00980 1.76880 D77 1.93530 0.00206 0.00000 0.01324 0.01319 1.94849 D78 0.00027 0.00000 0.00000 -0.00030 -0.00030 -0.00004 D79 -2.56943 0.00223 0.00000 0.00346 0.00346 -2.56597 D80 -1.77943 -0.00016 0.00000 0.01089 0.01083 -1.76860 D81 2.56872 -0.00222 0.00000 -0.00265 -0.00266 2.56605 D82 -0.00098 0.00001 0.00000 0.00111 0.00110 0.00012 Item Value Threshold Converged? Maximum Force 0.003741 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.211376 0.001800 NO RMS Displacement 0.034229 0.001200 NO Predicted change in Energy=-9.773094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704862 -0.704731 1.508873 2 1 0 0.214475 -1.245194 2.314057 3 6 0 1.063617 -1.365332 0.347105 4 1 0 0.921970 -2.442451 0.285524 5 6 0 0.705202 0.705631 1.508385 6 1 0 0.215106 1.246893 2.313208 7 6 0 1.064224 1.365260 0.346131 8 1 0 0.923117 2.442410 0.283832 9 6 0 2.109879 0.778046 -0.578583 10 1 0 3.093498 1.136745 -0.248367 11 1 0 1.983889 1.172189 -1.595037 12 6 0 2.109600 -0.779243 -0.577942 13 1 0 1.983645 -1.174170 -1.594094 14 1 0 3.093038 -1.138014 -0.247259 15 8 0 -1.814367 -1.148916 -0.262496 16 6 0 -2.486324 0.000497 0.243138 17 1 0 -3.531223 0.000549 -0.100476 18 1 0 -2.450594 0.000843 1.340030 19 8 0 -1.814016 1.149367 -0.263241 20 6 0 -0.701221 -0.691465 -0.956159 21 1 0 -0.336503 -1.344838 -1.734780 22 6 0 -0.700980 0.691128 -0.956592 23 1 0 -0.336117 1.343858 -1.735687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086693 0.000000 3 C 1.383765 2.145780 0.000000 4 H 2.136209 2.459454 1.088136 0.000000 5 C 1.410362 2.166942 2.401234 3.384198 0.000000 6 H 2.166945 2.492087 3.377759 4.268772 1.086691 7 C 2.401244 3.377762 2.730593 3.810849 1.383778 8 H 3.384206 4.268771 3.810859 4.884861 2.136215 9 C 2.920646 4.006672 2.558444 3.539691 2.516703 10 H 3.490631 4.530829 3.276491 4.220333 2.995996 11 H 3.846166 4.924995 3.325332 4.210677 3.388797 12 C 2.516672 3.488877 1.514362 2.218625 2.920607 13 H 3.388814 4.290530 2.156675 2.503729 3.846225 14 H 2.995850 3.854601 2.126850 2.588233 3.490426 15 O 3.111521 3.280868 2.949787 3.075889 3.594940 16 C 3.504725 3.624192 3.805047 4.193597 3.504840 17 H 4.586048 4.627321 4.814407 5.093934 4.586161 18 H 3.237784 3.099020 3.898976 4.296027 3.237918 19 O 3.594831 4.060931 3.870014 4.548397 3.111594 20 C 2.837892 3.440847 2.295049 2.691185 3.162892 21 H 3.466332 4.087368 2.508984 2.621094 3.975888 22 C 3.162805 3.909545 3.007068 3.741141 2.837899 23 H 3.975868 4.838054 3.692830 4.472606 3.466365 6 7 8 9 10 6 H 0.000000 7 C 2.145787 0.000000 8 H 2.459452 1.088137 0.000000 9 C 3.488902 1.514368 2.218619 0.000000 10 H 3.854729 2.126876 2.588156 1.097822 0.000000 11 H 4.290519 2.156663 2.503767 1.097452 1.745282 12 C 4.006630 2.558441 3.539696 1.557290 2.178918 13 H 4.925067 3.325434 4.210816 2.204165 2.895355 14 H 4.530592 3.276367 4.220196 2.178914 2.274759 15 O 4.061146 3.870116 4.548616 4.383241 5.414017 16 C 3.624419 3.805204 4.193909 4.733380 5.715509 17 H 4.627550 4.814564 5.094263 5.714466 6.723075 18 H 3.099302 3.899155 4.296362 5.008296 5.877944 19 O 3.280996 2.949951 3.076222 3.954020 4.907553 20 C 3.909687 3.007138 3.741287 3.194419 4.271208 21 H 4.838134 3.692811 4.472659 3.439217 4.486934 22 C 3.440884 2.295101 2.691344 2.837495 3.885643 23 H 4.087396 2.509060 2.621249 2.764404 3.743966 11 12 13 14 15 11 H 0.000000 12 C 2.204172 0.000000 13 H 2.346359 1.097450 0.000000 14 H 2.895472 1.097825 1.745287 0.000000 15 O 4.646498 3.953945 4.024759 4.907441 0.000000 16 C 4.973384 4.733358 4.973518 5.715416 1.424199 17 H 5.832917 5.714449 5.833063 6.722998 2.072466 18 H 5.445301 5.008245 5.445384 5.877783 2.072394 19 O 4.024709 4.383302 4.646743 5.414014 2.298283 20 C 3.330344 2.837511 2.801512 3.885659 1.389073 21 H 3.426248 2.764342 2.330666 3.743961 2.095254 22 C 2.801349 3.194484 3.330609 4.271240 2.259903 23 H 2.330597 3.439399 3.426632 4.487117 3.251067 16 17 18 19 20 16 C 0.000000 17 H 1.099947 0.000000 18 H 1.097474 1.800782 0.000000 19 O 1.424190 2.072456 2.072393 0.000000 20 C 2.259141 3.036444 2.968515 2.259892 0.000000 21 H 3.216180 3.832395 3.966697 3.251081 1.079891 22 C 2.259153 3.036463 2.968520 1.389089 1.382593 23 H 3.216171 3.832375 3.966703 2.095259 2.209865 21 22 23 21 H 0.000000 22 C 2.209881 0.000000 23 H 2.688695 1.079894 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771041 0.705099 1.471462 2 1 0 -0.316686 1.245890 2.297299 3 6 0 -1.078355 1.365283 0.294806 4 1 0 -0.934289 2.442404 0.239185 5 6 0 -0.771153 -0.705263 1.471407 6 1 0 -0.316915 -1.246197 2.297213 7 6 0 -1.078520 -1.365310 0.294672 8 1 0 -0.934647 -2.442456 0.238992 9 6 0 -2.082501 -0.778550 -0.675403 10 1 0 -3.079662 -1.137303 -0.388733 11 1 0 -1.911791 -1.172988 -1.685193 12 6 0 -2.082478 0.778740 -0.675244 13 1 0 -1.911930 1.173371 -1.684984 14 1 0 -3.079584 1.137456 -0.388326 15 8 0 1.823725 1.149137 -0.187328 16 6 0 2.472919 -0.000012 0.347786 17 1 0 3.531943 -0.000003 0.050545 18 1 0 2.388893 -0.000023 1.442038 19 8 0 1.823743 -1.149146 -0.187359 20 6 0 0.742290 0.691294 -0.929219 21 1 0 0.412138 1.344366 -1.723360 22 6 0 0.742271 -0.691299 -0.929224 23 1 0 0.412185 -1.344329 -1.723432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292259 1.0121334 0.9435959 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2871947765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000126 0.008412 -0.000051 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.507972224 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387667 0.000421509 0.000558758 2 1 0.000032011 0.000000679 0.000050891 3 6 -0.000489194 -0.000003712 -0.000886062 4 1 0.000206923 -0.000044077 0.000252619 5 6 0.000389975 -0.000416744 0.000548151 6 1 0.000031201 -0.000000518 0.000051008 7 6 -0.000488009 -0.000003084 -0.000876113 8 1 0.000203597 0.000043189 0.000250669 9 6 0.000470866 0.000106235 0.000189572 10 1 0.000048846 0.000022363 -0.000070663 11 1 -0.000085306 -0.000017862 0.000020427 12 6 0.000477827 -0.000105576 0.000190394 13 1 -0.000086394 0.000017213 0.000020533 14 1 0.000048561 -0.000022142 -0.000072351 15 8 -0.000636399 0.000162104 0.000068671 16 6 -0.000481628 -0.000001636 0.000055554 17 1 -0.000061479 -0.000000472 -0.000218227 18 1 -0.000180461 -0.000000099 -0.000189586 19 8 -0.000624409 -0.000160240 0.000068937 20 6 0.000631890 -0.001135829 0.000483727 21 1 -0.000208579 0.000249954 -0.000487182 22 6 0.000619277 0.001138249 0.000474078 23 1 -0.000206783 -0.000249506 -0.000483806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138249 RMS 0.000377179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789924 RMS 0.000229604 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03888 0.00021 0.00189 0.00247 0.00407 Eigenvalues --- 0.01336 0.01420 0.01493 0.01590 0.02270 Eigenvalues --- 0.02363 0.02509 0.02803 0.03157 0.03469 Eigenvalues --- 0.03552 0.03984 0.04260 0.04615 0.05129 Eigenvalues --- 0.05136 0.05410 0.07103 0.07187 0.07366 Eigenvalues --- 0.07476 0.07815 0.08406 0.09139 0.09431 Eigenvalues --- 0.09471 0.09975 0.10478 0.10874 0.11675 Eigenvalues --- 0.11712 0.12628 0.14482 0.18549 0.18978 Eigenvalues --- 0.23521 0.25299 0.25726 0.26047 0.28474 Eigenvalues --- 0.29685 0.29904 0.30247 0.31297 0.31680 Eigenvalues --- 0.31960 0.32539 0.33697 0.35081 0.35088 Eigenvalues --- 0.35790 0.35866 0.37423 0.38576 0.38925 Eigenvalues --- 0.41344 0.41603 0.43675 Eigenvectors required to have negative eigenvalues: R6 R11 D79 D81 D73 1 0.56254 0.56251 -0.17350 0.17332 0.15323 D66 R24 D30 D5 D37 1 -0.15308 -0.12482 0.11799 -0.11795 -0.11225 RFO step: Lambda0=5.882459831D-06 Lambda=-1.70767291D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02246392 RMS(Int)= 0.00040741 Iteration 2 RMS(Cart)= 0.00048923 RMS(Int)= 0.00009891 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05355 0.00002 0.00000 0.00001 0.00001 2.05356 R2 2.61494 0.00047 0.00000 -0.00024 -0.00026 2.61468 R3 2.66520 -0.00027 0.00000 0.00064 0.00060 2.66580 R4 2.05628 0.00000 0.00000 0.00014 0.00014 2.05642 R5 2.86173 0.00018 0.00000 0.00066 0.00068 2.86241 R6 4.33701 0.00051 0.00000 0.01858 0.01857 4.35559 R7 2.05355 0.00002 0.00000 0.00002 0.00002 2.05357 R8 2.61496 0.00046 0.00000 -0.00037 -0.00039 2.61457 R9 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R10 2.86174 0.00017 0.00000 0.00058 0.00061 2.86235 R11 4.33711 0.00050 0.00000 0.02037 0.02036 4.35747 R12 2.07458 0.00003 0.00000 0.00013 0.00013 2.07472 R13 2.07388 -0.00001 0.00000 0.00007 0.00007 2.07395 R14 2.94285 0.00000 0.00000 0.00063 0.00069 2.94354 R15 2.07388 -0.00001 0.00000 0.00006 0.00006 2.07394 R16 2.07459 0.00003 0.00000 0.00011 0.00011 2.07470 R17 2.69135 0.00006 0.00000 -0.00015 -0.00016 2.69118 R18 2.62497 0.00071 0.00000 0.00085 0.00085 2.62582 R19 2.07860 0.00013 0.00000 0.00189 0.00189 2.08049 R20 2.07393 -0.00019 0.00000 -0.00022 -0.00022 2.07371 R21 2.69133 0.00006 0.00000 -0.00001 -0.00003 2.69130 R22 2.62500 0.00071 0.00000 0.00060 0.00061 2.62561 R23 2.04070 0.00013 0.00000 0.00083 0.00083 2.04153 R24 2.61272 0.00079 0.00000 0.00044 0.00043 2.61316 R25 2.04070 0.00013 0.00000 0.00078 0.00078 2.04149 A1 2.09629 0.00003 0.00000 0.00032 0.00031 2.09660 A2 2.09176 -0.00003 0.00000 -0.00042 -0.00044 2.09132 A3 2.06808 -0.00001 0.00000 0.00054 0.00056 2.06864 A4 2.07868 -0.00001 0.00000 -0.00180 -0.00183 2.07685 A5 2.10269 -0.00012 0.00000 0.00005 0.00004 2.10273 A6 1.70845 0.00033 0.00000 0.00027 0.00030 1.70875 A7 2.02466 0.00000 0.00000 -0.00019 -0.00016 2.02450 A8 1.72987 -0.00001 0.00000 0.00546 0.00547 1.73534 A9 1.64148 -0.00003 0.00000 -0.00095 -0.00098 1.64050 A10 2.09176 -0.00003 0.00000 -0.00046 -0.00047 2.09129 A11 2.06808 0.00000 0.00000 0.00066 0.00068 2.06876 A12 2.09629 0.00003 0.00000 0.00027 0.00026 2.09655 A13 2.07866 -0.00001 0.00000 -0.00173 -0.00176 2.07691 A14 2.10271 -0.00012 0.00000 0.00025 0.00024 2.10295 A15 1.70841 0.00033 0.00000 -0.00012 -0.00010 1.70831 A16 2.02464 0.00000 0.00000 -0.00012 -0.00009 2.02455 A17 1.72999 -0.00001 0.00000 0.00541 0.00542 1.73541 A18 1.64143 -0.00003 0.00000 -0.00130 -0.00133 1.64010 A19 1.88419 0.00006 0.00000 0.00080 0.00080 1.88500 A20 1.92520 -0.00006 0.00000 -0.00127 -0.00127 1.92393 A21 1.96859 0.00000 0.00000 0.00039 0.00038 1.96897 A22 1.83807 0.00000 0.00000 -0.00006 -0.00006 1.83801 A23 1.90368 -0.00002 0.00000 0.00122 0.00121 1.90490 A24 1.93853 0.00002 0.00000 -0.00101 -0.00100 1.93754 A25 1.96860 0.00000 0.00000 0.00037 0.00036 1.96896 A26 1.92522 -0.00006 0.00000 -0.00128 -0.00128 1.92394 A27 1.88416 0.00006 0.00000 0.00076 0.00077 1.88493 A28 1.93853 0.00002 0.00000 -0.00103 -0.00102 1.93751 A29 1.90368 -0.00002 0.00000 0.00125 0.00125 1.90493 A30 1.83808 0.00000 0.00000 -0.00001 -0.00001 1.83807 A31 1.86461 0.00037 0.00000 0.00218 0.00150 1.86611 A32 1.91488 -0.00001 0.00000 0.00085 0.00097 1.91585 A33 1.91743 0.00009 0.00000 -0.00153 -0.00140 1.91603 A34 1.87767 -0.00016 0.00000 0.00149 0.00096 1.87863 A35 1.92107 0.00000 0.00000 0.00004 0.00003 1.92110 A36 1.91487 -0.00001 0.00000 0.00084 0.00097 1.91584 A37 1.91744 0.00009 0.00000 -0.00166 -0.00152 1.91592 A38 1.86462 0.00037 0.00000 0.00216 0.00148 1.86609 A39 1.80900 0.00078 0.00000 0.00232 0.00242 1.81142 A40 1.54287 -0.00003 0.00000 0.00335 0.00332 1.54619 A41 1.86885 -0.00011 0.00000 -0.00081 -0.00081 1.86805 A42 2.01690 0.00004 0.00000 0.00326 0.00335 2.02025 A43 1.90669 -0.00029 0.00000 0.00018 0.00001 1.90670 A44 2.22025 -0.00005 0.00000 -0.00603 -0.00597 2.21427 A45 1.80910 0.00078 0.00000 0.00221 0.00231 1.81141 A46 1.86887 -0.00011 0.00000 -0.00130 -0.00129 1.86758 A47 1.54290 -0.00003 0.00000 0.00271 0.00268 1.54557 A48 1.90666 -0.00028 0.00000 0.00035 0.00018 1.90684 A49 2.01688 0.00004 0.00000 0.00345 0.00354 2.02042 A50 2.22022 -0.00005 0.00000 -0.00567 -0.00562 2.21460 D1 -0.08608 -0.00013 0.00000 -0.00520 -0.00519 -0.09128 D2 -2.79953 0.00020 0.00000 -0.00005 -0.00006 -2.79959 D3 1.74786 0.00005 0.00000 0.00089 0.00091 1.74878 D4 -2.97957 -0.00010 0.00000 -0.00711 -0.00709 -2.98666 D5 0.59017 0.00023 0.00000 -0.00196 -0.00196 0.58821 D6 -1.14562 0.00008 0.00000 -0.00102 -0.00098 -1.14661 D7 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D8 -2.89410 0.00002 0.00000 -0.00219 -0.00218 -2.89628 D9 2.89419 -0.00002 0.00000 0.00199 0.00198 2.89616 D10 0.00005 0.00000 0.00000 -0.00018 -0.00018 -0.00013 D11 -0.55932 -0.00021 0.00000 0.00172 0.00172 -0.55760 D12 -2.73819 -0.00019 0.00000 0.00378 0.00378 -2.73441 D13 1.54521 -0.00019 0.00000 0.00404 0.00404 1.54925 D14 2.99777 0.00011 0.00000 0.00709 0.00710 3.00488 D15 0.81890 0.00013 0.00000 0.00915 0.00916 0.82806 D16 -1.18088 0.00013 0.00000 0.00941 0.00942 -1.17146 D17 1.21414 0.00014 0.00000 0.00146 0.00147 1.21562 D18 -0.96473 0.00016 0.00000 0.00352 0.00353 -0.96120 D19 -2.96451 0.00016 0.00000 0.00378 0.00379 -2.96072 D20 -1.02194 -0.00010 0.00000 -0.00142 -0.00130 -1.02325 D21 -3.04542 -0.00020 0.00000 -0.00585 -0.00584 -3.05126 D22 0.99272 -0.00011 0.00000 -0.00050 -0.00053 0.99219 D23 1.09509 -0.00002 0.00000 -0.00181 -0.00170 1.09338 D24 -0.92839 -0.00012 0.00000 -0.00624 -0.00624 -0.93463 D25 3.10975 -0.00003 0.00000 -0.00088 -0.00093 3.10882 D26 3.13996 -0.00002 0.00000 -0.00132 -0.00119 3.13877 D27 1.11648 -0.00012 0.00000 -0.00575 -0.00573 1.11075 D28 -1.12856 -0.00003 0.00000 -0.00040 -0.00042 -1.12898 D29 2.97960 0.00010 0.00000 0.00676 0.00674 2.98635 D30 -0.59017 -0.00022 0.00000 0.00250 0.00250 -0.58767 D31 1.14554 -0.00008 0.00000 0.00095 0.00092 1.14646 D32 0.08613 0.00013 0.00000 0.00469 0.00468 0.09081 D33 2.79954 -0.00019 0.00000 0.00043 0.00044 2.79998 D34 -1.74793 -0.00005 0.00000 -0.00112 -0.00114 -1.74908 D35 -1.54544 0.00019 0.00000 -0.00497 -0.00497 -1.55041 D36 2.73797 0.00019 0.00000 -0.00467 -0.00467 2.73330 D37 0.55912 0.00021 0.00000 -0.00266 -0.00267 0.55645 D38 1.18063 -0.00013 0.00000 -0.00948 -0.00948 1.17114 D39 -0.81915 -0.00013 0.00000 -0.00918 -0.00919 -0.82834 D40 -2.99800 -0.00011 0.00000 -0.00717 -0.00718 -3.00519 D41 2.96436 -0.00016 0.00000 -0.00408 -0.00408 2.96028 D42 0.96459 -0.00016 0.00000 -0.00378 -0.00378 0.96080 D43 -1.21427 -0.00014 0.00000 -0.00177 -0.00178 -1.21605 D44 1.02184 0.00010 0.00000 0.00100 0.00088 1.02272 D45 -0.99284 0.00011 0.00000 0.00013 0.00017 -0.99268 D46 3.04532 0.00020 0.00000 0.00545 0.00544 3.05076 D47 -1.09520 0.00002 0.00000 0.00144 0.00133 -1.09386 D48 -3.10988 0.00003 0.00000 0.00057 0.00062 -3.10927 D49 0.92828 0.00012 0.00000 0.00589 0.00589 0.93417 D50 -3.14006 0.00002 0.00000 0.00097 0.00084 -3.13923 D51 1.12844 0.00003 0.00000 0.00010 0.00012 1.12856 D52 -1.11659 0.00012 0.00000 0.00542 0.00539 -1.11119 D53 0.00014 0.00000 0.00000 0.00054 0.00054 0.00068 D54 2.17174 -0.00007 0.00000 -0.00167 -0.00167 2.17007 D55 -2.09320 -0.00007 0.00000 -0.00152 -0.00152 -2.09471 D56 2.09351 0.00007 0.00000 0.00263 0.00262 2.09613 D57 -2.01808 0.00000 0.00000 0.00042 0.00042 -2.01766 D58 0.00017 0.00000 0.00000 0.00057 0.00057 0.00074 D59 -2.17143 0.00007 0.00000 0.00270 0.00270 -2.16873 D60 0.00017 0.00000 0.00000 0.00049 0.00049 0.00067 D61 2.01843 0.00000 0.00000 0.00064 0.00064 2.01907 D62 2.16916 -0.00020 0.00000 -0.05870 -0.05878 2.11038 D63 -1.99988 -0.00015 0.00000 -0.05909 -0.05901 -2.05889 D64 0.08691 -0.00009 0.00000 -0.06107 -0.06106 0.02584 D65 1.93330 0.00019 0.00000 0.03816 0.03815 1.97145 D66 -2.69471 0.00056 0.00000 0.04408 0.04413 -2.65058 D67 -0.05431 0.00005 0.00000 0.03788 0.03788 -0.01644 D68 -0.08693 0.00009 0.00000 0.06136 0.06136 -0.02557 D69 -2.16918 0.00020 0.00000 0.05899 0.05907 -2.11011 D70 1.99985 0.00015 0.00000 0.05946 0.05938 2.05923 D71 -1.93331 -0.00019 0.00000 -0.03841 -0.03839 -1.97170 D72 0.05437 -0.00005 0.00000 -0.03866 -0.03866 0.01571 D73 2.69463 -0.00056 0.00000 -0.04359 -0.04364 2.65099 D74 0.00008 0.00000 0.00000 0.00021 0.00021 0.00029 D75 -1.94845 -0.00071 0.00000 -0.00187 -0.00191 -1.95036 D76 1.76880 -0.00016 0.00000 0.00011 0.00010 1.76890 D77 1.94849 0.00072 0.00000 0.00257 0.00261 1.95110 D78 -0.00004 0.00000 0.00000 0.00049 0.00049 0.00046 D79 -2.56597 0.00056 0.00000 0.00248 0.00250 -2.56347 D80 -1.76860 0.00016 0.00000 -0.00079 -0.00079 -1.76939 D81 2.56605 -0.00056 0.00000 -0.00288 -0.00290 2.56315 D82 0.00012 0.00000 0.00000 -0.00089 -0.00089 -0.00077 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.167225 0.001800 NO RMS Displacement 0.022427 0.001200 NO Predicted change in Energy=-8.528240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726750 -0.704790 1.516835 2 1 0 0.244169 -1.244776 2.327047 3 6 0 1.076037 -1.366051 0.352721 4 1 0 0.939065 -2.444169 0.297083 5 6 0 0.727314 0.705891 1.516361 6 1 0 0.245167 1.246783 2.326233 7 6 0 1.077249 1.366202 0.351969 8 1 0 0.940855 2.444349 0.295541 9 6 0 2.113560 0.778205 -0.583231 10 1 0 3.100786 1.138191 -0.265166 11 1 0 1.975083 1.171232 -1.598531 12 6 0 2.113245 -0.779450 -0.582416 13 1 0 1.975285 -1.173452 -1.597403 14 1 0 3.100071 -1.139530 -0.263247 15 8 0 -1.816871 -1.149400 -0.242110 16 6 0 -2.515736 0.000244 0.224799 17 1 0 -3.541550 0.000306 -0.174946 18 1 0 -2.539085 0.000505 1.321909 19 8 0 -1.816562 1.149609 -0.242523 20 6 0 -0.707381 -0.691558 -0.942246 21 1 0 -0.347764 -1.339994 -1.727942 22 6 0 -0.707475 0.691265 -0.942744 23 1 0 -0.347435 1.339452 -1.728423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086698 0.000000 3 C 1.383629 2.145851 0.000000 4 H 2.135020 2.458084 1.088208 0.000000 5 C 1.410681 2.166966 2.401792 3.384428 0.000000 6 H 2.166953 2.491559 3.378164 4.268732 1.086703 7 C 2.401826 3.378189 2.732252 3.813271 1.383573 8 H 3.384447 4.268728 3.813226 4.888519 2.135003 9 C 2.921095 4.007094 2.559354 3.540917 2.516982 10 H 3.494017 4.534133 3.279119 4.221667 2.999015 11 H 3.844906 4.923751 3.324676 4.211628 3.387628 12 C 2.516903 3.489262 1.514722 2.218898 2.920943 13 H 3.387767 4.289890 2.156090 2.505505 3.845112 14 H 2.998390 3.857056 2.127778 2.585731 3.493216 15 O 3.124353 3.295080 2.961365 3.092303 3.606550 16 C 3.560919 3.686000 3.844991 4.232732 3.561382 17 H 4.645177 4.705514 4.844324 5.125834 4.645597 18 H 3.346807 3.210534 3.984459 4.373125 3.347349 19 O 3.605909 4.072148 3.879432 4.560690 3.124399 20 C 2.846751 3.449605 2.304878 2.705248 3.171114 21 H 3.476586 4.099072 2.521319 2.641185 3.983333 22 C 3.171041 3.917322 3.015243 3.752227 2.847109 23 H 3.983026 4.845107 3.698267 4.480351 3.476364 6 7 8 9 10 6 H 0.000000 7 C 2.145773 0.000000 8 H 2.458019 1.088205 0.000000 9 C 3.489333 1.514688 2.218900 0.000000 10 H 3.857681 2.127803 2.585680 1.097893 0.000000 11 H 4.289766 2.156054 2.505587 1.097488 1.745325 12 C 4.006941 2.559333 3.540930 1.557655 2.180191 13 H 4.923999 3.325110 4.212098 2.203776 2.895738 14 H 4.533251 3.278565 4.221214 2.180206 2.277722 15 O 4.073093 3.880350 4.561706 4.390936 5.423740 16 C 3.686797 3.845979 4.233990 4.763246 5.751548 17 H 4.706255 4.845267 5.127052 5.722944 6.739699 18 H 3.211532 3.985446 4.374447 5.087385 5.968357 19 O 3.295252 2.962174 3.093415 3.962308 4.917414 20 C 3.917585 3.015671 3.752694 3.201063 4.278849 21 H 4.845547 3.698674 4.480656 3.443145 4.491505 22 C 3.449977 2.305875 2.706224 2.845180 3.893803 23 H 4.098780 2.521601 2.641386 2.771815 3.751247 11 12 13 14 15 11 H 0.000000 12 C 2.203801 0.000000 13 H 2.344684 1.097483 0.000000 14 H 2.896239 1.097885 1.745356 0.000000 15 O 4.648025 3.962132 4.027139 4.916998 0.000000 16 C 4.986301 4.763085 4.986707 5.751048 1.424113 17 H 5.816434 5.722828 5.816920 6.739299 2.073849 18 H 5.502480 5.087137 5.502736 5.967619 2.071239 19 O 4.026885 4.390920 4.648701 5.423455 2.299010 20 C 3.331112 2.844843 2.803239 3.893380 1.389525 21 H 3.423248 2.771824 2.332667 3.751411 2.098166 22 C 2.802953 3.201453 3.332109 4.279127 2.260464 23 H 2.332222 3.443548 3.424453 4.491925 3.250039 16 17 18 19 20 16 C 0.000000 17 H 1.100950 0.000000 18 H 1.097359 1.801531 0.000000 19 O 1.424175 2.073896 2.071214 0.000000 20 C 2.260693 3.016611 2.993408 2.260485 0.000000 21 H 3.210847 3.795849 3.987533 3.249917 1.080329 22 C 2.260635 3.016441 2.993426 1.389411 1.382823 23 H 3.210931 3.795915 3.987560 2.098159 2.207404 21 22 23 21 H 0.000000 22 C 2.207248 0.000000 23 H 2.679446 1.080308 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793659 0.704797 1.472257 2 1 0 -0.348611 1.244802 2.303664 3 6 0 -1.089406 1.366036 0.293391 4 1 0 -0.950056 2.444157 0.244056 5 6 0 -0.794172 -0.705884 1.471775 6 1 0 -0.349521 -1.246757 2.302837 7 6 0 -1.090527 -1.366216 0.292618 8 1 0 -0.951676 -2.444362 0.242495 9 6 0 -2.083039 -0.778252 -0.688962 10 1 0 -3.083759 -1.138254 -0.416330 11 1 0 -1.898310 -1.171287 -1.696869 12 6 0 -2.082793 0.779403 -0.688152 13 1 0 -1.898610 1.173396 -1.695781 14 1 0 -3.083178 1.139466 -0.414409 15 8 0 1.827664 1.149439 -0.168640 16 6 0 2.504488 -0.000186 0.329727 17 1 0 3.547495 -0.000231 -0.022732 18 1 0 2.477686 -0.000434 1.426758 19 8 0 1.827420 -1.149571 -0.169038 20 6 0 0.751330 0.691565 -0.918732 21 1 0 0.427974 1.339985 -1.720046 22 6 0 0.751474 -0.691257 -0.919207 23 1 0 0.427721 -1.339461 -1.720508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302698 1.0030294 0.9351157 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0416560045 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000147 0.002140 0.000056 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. 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) = -500.508086769 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 0.000110701 -0.000058784 -0.000094018 2 1 0.000001507 -0.000016672 -0.000019308 3 6 0.000054892 -0.000016592 0.000082354 4 1 -0.000007818 0.000012897 -0.000038147 5 6 0.000110113 0.000052593 -0.000077215 6 1 0.000003351 0.000016654 -0.000018983 7 6 0.000039545 0.000022294 0.000061573 8 1 -0.000002103 -0.000011471 -0.000034428 9 6 -0.000047315 -0.000067723 -0.000029347 10 1 -0.000040381 -0.000016278 0.000012466 11 1 0.000023153 -0.000013151 0.000011830 12 6 -0.000060612 0.000066685 -0.000030937 13 1 0.000023619 0.000013339 0.000011457 14 1 -0.000038998 0.000016200 0.000013539 15 8 0.000064108 0.000143268 0.000137895 16 6 -0.000044768 0.000005598 0.000297398 17 1 -0.000000027 0.000000495 -0.000163698 18 1 -0.000159414 -0.000000144 -0.000342359 19 8 0.000040268 -0.000147336 0.000137138 20 6 -0.000093968 0.000166660 -0.000061505 21 1 0.000042570 -0.000072602 0.000095045 22 6 -0.000053872 -0.000167016 -0.000038663 23 1 0.000035453 0.000071087 0.000087913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342359 RMS 0.000088191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338452 RMS 0.000067779 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03895 0.00021 0.00090 0.00189 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01590 0.02274 Eigenvalues --- 0.02362 0.02509 0.02790 0.03170 0.03469 Eigenvalues --- 0.03552 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05133 0.05421 0.07102 0.07153 0.07366 Eigenvalues --- 0.07440 0.07817 0.08406 0.09130 0.09426 Eigenvalues --- 0.09469 0.09963 0.10477 0.10872 0.11675 Eigenvalues --- 0.11715 0.12623 0.14480 0.18545 0.18952 Eigenvalues --- 0.23495 0.25299 0.25726 0.26023 0.28474 Eigenvalues --- 0.29675 0.29868 0.30246 0.31296 0.31679 Eigenvalues --- 0.31951 0.32523 0.33679 0.35081 0.35088 Eigenvalues --- 0.35790 0.35866 0.37403 0.38576 0.38921 Eigenvalues --- 0.41342 0.41590 0.43667 Eigenvectors required to have negative eigenvalues: R6 R11 D79 D81 D73 1 0.56244 0.56228 -0.17316 0.17299 0.15185 D66 R24 D30 D5 D37 1 -0.15177 -0.12490 0.11789 -0.11788 -0.11214 RFO step: Lambda0=1.508451866D-07 Lambda=-1.31528507D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03603236 RMS(Int)= 0.00144233 Iteration 2 RMS(Cart)= 0.00173920 RMS(Int)= 0.00040143 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00040143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05356 -0.00001 0.00000 -0.00026 -0.00026 2.05331 R2 2.61468 -0.00014 0.00000 -0.00046 -0.00052 2.61415 R3 2.66580 0.00005 0.00000 -0.00017 -0.00030 2.66550 R4 2.05642 -0.00001 0.00000 0.00005 0.00005 2.05647 R5 2.86241 -0.00005 0.00000 -0.00044 -0.00035 2.86206 R6 4.35559 0.00004 0.00000 0.00547 0.00544 4.36103 R7 2.05357 -0.00001 0.00000 -0.00033 -0.00033 2.05324 R8 2.61457 -0.00012 0.00000 0.00047 0.00041 2.61498 R9 2.05641 -0.00001 0.00000 0.00010 0.00010 2.05651 R10 2.86235 -0.00004 0.00000 0.00018 0.00027 2.86262 R11 4.35747 0.00003 0.00000 -0.01094 -0.01097 4.34650 R12 2.07472 -0.00004 0.00000 -0.00025 -0.00025 2.07446 R13 2.07395 -0.00002 0.00000 0.00002 0.00002 2.07397 R14 2.94354 -0.00010 0.00000 -0.00079 -0.00055 2.94299 R15 2.07394 -0.00002 0.00000 0.00011 0.00011 2.07406 R16 2.07470 -0.00004 0.00000 -0.00012 -0.00012 2.07459 R17 2.69118 -0.00008 0.00000 -0.00178 -0.00187 2.68931 R18 2.62582 0.00004 0.00000 -0.00110 -0.00110 2.62472 R19 2.08049 0.00006 0.00000 0.00366 0.00366 2.08415 R20 2.07371 -0.00034 0.00000 -0.00222 -0.00222 2.07149 R21 2.69130 -0.00009 0.00000 -0.00293 -0.00298 2.68832 R22 2.62561 0.00006 0.00000 0.00092 0.00098 2.62658 R23 2.04153 -0.00001 0.00000 0.00032 0.00032 2.04185 R24 2.61316 -0.00007 0.00000 -0.00003 -0.00005 2.61311 R25 2.04149 -0.00001 0.00000 0.00068 0.00068 2.04217 A1 2.09660 -0.00003 0.00000 0.00015 0.00012 2.09672 A2 2.09132 0.00002 0.00000 0.00030 0.00025 2.09157 A3 2.06864 0.00001 0.00000 0.00037 0.00043 2.06907 A4 2.07685 0.00002 0.00000 0.00028 0.00019 2.07704 A5 2.10273 -0.00002 0.00000 0.00157 0.00154 2.10427 A6 1.70875 0.00007 0.00000 -0.00424 -0.00415 1.70460 A7 2.02450 0.00000 0.00000 -0.00058 -0.00046 2.02404 A8 1.73534 -0.00001 0.00000 0.00142 0.00145 1.73679 A9 1.64050 -0.00006 0.00000 -0.00005 -0.00018 1.64032 A10 2.09129 0.00002 0.00000 0.00056 0.00051 2.09181 A11 2.06876 0.00000 0.00000 -0.00068 -0.00061 2.06814 A12 2.09655 -0.00003 0.00000 0.00063 0.00060 2.09715 A13 2.07691 0.00002 0.00000 -0.00024 -0.00032 2.07658 A14 2.10295 -0.00002 0.00000 -0.00048 -0.00051 2.10243 A15 1.70831 0.00007 0.00000 -0.00039 -0.00029 1.70803 A16 2.02455 0.00000 0.00000 -0.00107 -0.00095 2.02360 A17 1.73541 0.00000 0.00000 0.00117 0.00119 1.73660 A18 1.64010 -0.00006 0.00000 0.00354 0.00340 1.64350 A19 1.88500 -0.00002 0.00000 -0.00030 -0.00029 1.88470 A20 1.92393 0.00002 0.00000 -0.00007 -0.00006 1.92387 A21 1.96897 0.00001 0.00000 -0.00001 -0.00005 1.96892 A22 1.83801 0.00000 0.00000 0.00019 0.00019 1.83820 A23 1.90490 0.00000 0.00000 0.00040 0.00039 1.90528 A24 1.93754 -0.00001 0.00000 -0.00018 -0.00015 1.93738 A25 1.96896 0.00002 0.00000 0.00001 -0.00003 1.96893 A26 1.92394 0.00002 0.00000 -0.00023 -0.00022 1.92372 A27 1.88493 -0.00002 0.00000 0.00038 0.00039 1.88532 A28 1.93751 -0.00001 0.00000 0.00009 0.00012 1.93763 A29 1.90493 0.00000 0.00000 0.00012 0.00011 1.90504 A30 1.83807 0.00000 0.00000 -0.00038 -0.00039 1.83769 A31 1.86611 0.00012 0.00000 0.00202 -0.00082 1.86530 A32 1.91585 -0.00001 0.00000 0.00175 0.00226 1.91811 A33 1.91603 0.00007 0.00000 -0.00219 -0.00162 1.91442 A34 1.87863 -0.00012 0.00000 0.00066 -0.00151 1.87713 A35 1.92110 -0.00001 0.00000 -0.00090 -0.00093 1.92017 A36 1.91584 -0.00001 0.00000 0.00179 0.00230 1.91815 A37 1.91592 0.00007 0.00000 -0.00108 -0.00051 1.91541 A38 1.86609 0.00012 0.00000 0.00220 -0.00050 1.86559 A39 1.81142 0.00019 0.00000 -0.00543 -0.00500 1.80641 A40 1.54619 -0.00014 0.00000 -0.00432 -0.00440 1.54179 A41 1.86805 0.00000 0.00000 -0.00197 -0.00195 1.86610 A42 2.02025 -0.00004 0.00000 0.00417 0.00453 2.02478 A43 1.90670 -0.00006 0.00000 0.00014 -0.00060 1.90610 A44 2.21427 0.00008 0.00000 0.00233 0.00251 2.21679 A45 1.81141 0.00019 0.00000 -0.00512 -0.00469 1.80673 A46 1.86758 0.00000 0.00000 0.00215 0.00216 1.86974 A47 1.54557 -0.00013 0.00000 0.00133 0.00124 1.54681 A48 1.90684 -0.00006 0.00000 -0.00121 -0.00191 1.90493 A49 2.02042 -0.00004 0.00000 0.00254 0.00292 2.02334 A50 2.21460 0.00008 0.00000 -0.00060 -0.00041 2.21419 D1 -0.09128 -0.00001 0.00000 0.00362 0.00363 -0.08764 D2 -2.79959 -0.00001 0.00000 0.00047 0.00044 -2.79915 D3 1.74878 0.00003 0.00000 0.00278 0.00286 1.75163 D4 -2.98666 0.00000 0.00000 -0.00012 -0.00007 -2.98673 D5 0.58821 0.00000 0.00000 -0.00327 -0.00327 0.58495 D6 -1.14661 0.00004 0.00000 -0.00097 -0.00085 -1.14745 D7 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D8 -2.89628 0.00002 0.00000 -0.00241 -0.00237 -2.89865 D9 2.89616 -0.00002 0.00000 0.00369 0.00365 2.89981 D10 -0.00013 0.00000 0.00000 0.00131 0.00131 0.00118 D11 -0.55760 -0.00001 0.00000 0.00591 0.00593 -0.55166 D12 -2.73441 -0.00001 0.00000 0.00596 0.00596 -2.72845 D13 1.54925 -0.00002 0.00000 0.00632 0.00632 1.55557 D14 3.00488 -0.00001 0.00000 0.00266 0.00269 3.00757 D15 0.82806 -0.00002 0.00000 0.00271 0.00272 0.83078 D16 -1.17146 -0.00002 0.00000 0.00308 0.00308 -1.16839 D17 1.21562 0.00003 0.00000 0.00119 0.00124 1.21685 D18 -0.96120 0.00002 0.00000 0.00124 0.00127 -0.95993 D19 -2.96072 0.00002 0.00000 0.00161 0.00163 -2.95910 D20 -1.02325 -0.00005 0.00000 0.00654 0.00702 -1.01623 D21 -3.05126 0.00001 0.00000 0.00386 0.00392 -3.04735 D22 0.99219 -0.00003 0.00000 0.00340 0.00326 0.99545 D23 1.09338 -0.00002 0.00000 0.00603 0.00644 1.09983 D24 -0.93463 0.00004 0.00000 0.00335 0.00334 -0.93129 D25 3.10882 0.00000 0.00000 0.00288 0.00269 3.11151 D26 3.13877 -0.00003 0.00000 0.00565 0.00616 -3.13825 D27 1.11075 0.00003 0.00000 0.00297 0.00306 1.11382 D28 -1.12898 -0.00001 0.00000 0.00250 0.00241 -1.12657 D29 2.98635 0.00000 0.00000 0.00307 0.00302 2.98937 D30 -0.58767 -0.00001 0.00000 -0.00183 -0.00184 -0.58951 D31 1.14646 -0.00005 0.00000 0.00200 0.00189 1.14835 D32 0.09081 0.00001 0.00000 0.00070 0.00069 0.09149 D33 2.79998 0.00001 0.00000 -0.00421 -0.00418 2.79580 D34 -1.74908 -0.00003 0.00000 -0.00038 -0.00045 -1.74952 D35 -1.55041 0.00002 0.00000 0.00439 0.00439 -1.54601 D36 2.73330 0.00001 0.00000 0.00436 0.00436 2.73767 D37 0.55645 0.00001 0.00000 0.00467 0.00465 0.56110 D38 1.17114 0.00002 0.00000 -0.00019 -0.00019 1.17096 D39 -0.82834 0.00002 0.00000 -0.00021 -0.00021 -0.82855 D40 -3.00519 0.00001 0.00000 0.00010 0.00007 -3.00512 D41 2.96028 -0.00002 0.00000 0.00276 0.00274 2.96302 D42 0.96080 -0.00002 0.00000 0.00274 0.00271 0.96351 D43 -1.21605 -0.00003 0.00000 0.00304 0.00299 -1.21306 D44 1.02272 0.00006 0.00000 -0.00180 -0.00226 1.02046 D45 -0.99268 0.00003 0.00000 0.00100 0.00113 -0.99155 D46 3.05076 0.00000 0.00000 0.00070 0.00064 3.05140 D47 -1.09386 0.00002 0.00000 -0.00175 -0.00215 -1.09602 D48 -3.10927 0.00000 0.00000 0.00105 0.00123 -3.10804 D49 0.93417 -0.00004 0.00000 0.00075 0.00075 0.93492 D50 -3.13923 0.00003 0.00000 -0.00163 -0.00213 -3.14136 D51 1.12856 0.00001 0.00000 0.00117 0.00125 1.12981 D52 -1.11119 -0.00003 0.00000 0.00087 0.00077 -1.11043 D53 0.00068 0.00000 0.00000 -0.00623 -0.00623 -0.00556 D54 2.17007 0.00002 0.00000 -0.00646 -0.00645 2.16362 D55 -2.09471 0.00002 0.00000 -0.00680 -0.00678 -2.10149 D56 2.09613 -0.00002 0.00000 -0.00635 -0.00637 2.08976 D57 -2.01766 0.00000 0.00000 -0.00658 -0.00658 -2.02425 D58 0.00074 0.00000 0.00000 -0.00692 -0.00692 -0.00617 D59 -2.16873 -0.00002 0.00000 -0.00599 -0.00600 -2.17472 D60 0.00067 0.00000 0.00000 -0.00622 -0.00622 -0.00555 D61 2.01907 0.00000 0.00000 -0.00655 -0.00655 2.01252 D62 2.11038 -0.00018 0.00000 -0.12137 -0.12167 1.98870 D63 -2.05889 -0.00015 0.00000 -0.12276 -0.12242 -2.18131 D64 0.02584 -0.00010 0.00000 -0.12491 -0.12484 -0.09900 D65 1.97145 0.00013 0.00000 0.07588 0.07575 2.04720 D66 -2.65058 0.00005 0.00000 0.06938 0.06945 -2.58113 D67 -0.01644 0.00006 0.00000 0.08073 0.08066 0.06423 D68 -0.02557 0.00009 0.00000 0.12232 0.12225 0.09668 D69 -2.11011 0.00017 0.00000 0.11881 0.11912 -1.99099 D70 2.05923 0.00015 0.00000 0.11947 0.11912 2.17836 D71 -1.97170 -0.00012 0.00000 -0.07328 -0.07317 -2.04487 D72 0.01571 -0.00005 0.00000 -0.07385 -0.07380 -0.05808 D73 2.65099 -0.00005 0.00000 -0.07295 -0.07305 2.57794 D74 0.00029 0.00000 0.00000 -0.00257 -0.00257 -0.00228 D75 -1.95036 -0.00019 0.00000 0.00286 0.00268 -1.94768 D76 1.76890 -0.00014 0.00000 0.00070 0.00068 1.76959 D77 1.95110 0.00019 0.00000 -0.00978 -0.00961 1.94150 D78 0.00046 0.00000 0.00000 -0.00435 -0.00436 -0.00390 D79 -2.56347 0.00005 0.00000 -0.00651 -0.00636 -2.56982 D80 -1.76939 0.00015 0.00000 0.00373 0.00376 -1.76563 D81 2.56315 -0.00005 0.00000 0.00916 0.00900 2.57216 D82 -0.00077 0.00000 0.00000 0.00701 0.00701 0.00623 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.275537 0.001800 NO RMS Displacement 0.035935 0.001200 NO Predicted change in Energy=-7.383903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755233 -0.705679 1.523524 2 1 0 0.285621 -1.246539 2.340563 3 6 0 1.092881 -1.366935 0.356308 4 1 0 0.957288 -2.445355 0.302640 5 6 0 0.753209 0.704841 1.522776 6 1 0 0.282115 1.245425 2.339102 7 6 0 1.087864 1.364899 0.353504 8 1 0 0.951546 2.443221 0.299217 9 6 0 2.115597 0.778378 -0.592265 10 1 0 3.105423 1.138283 -0.282767 11 1 0 1.967453 1.172784 -1.605673 12 6 0 2.115338 -0.778983 -0.593805 13 1 0 1.961449 -1.171602 -1.607101 14 1 0 3.107077 -1.139590 -0.291094 15 8 0 -1.806477 -1.146345 -0.188201 16 6 0 -2.550143 0.002882 0.201051 17 1 0 -3.532131 0.002342 -0.300999 18 1 0 -2.684893 0.004531 1.288920 19 8 0 -1.805565 1.149321 -0.192734 20 6 0 -0.712309 -0.692006 -0.913139 21 1 0 -0.362034 -1.343578 -1.700695 22 6 0 -0.709326 0.690786 -0.913780 23 1 0 -0.360436 1.337979 -1.705780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086563 0.000000 3 C 1.383351 2.145562 0.000000 4 H 2.134914 2.457932 1.088235 0.000000 5 C 1.410521 2.166864 2.401725 3.384392 0.000000 6 H 2.166982 2.491967 3.378348 4.269062 1.086530 7 C 2.401434 3.378108 2.731840 3.812830 1.383788 8 H 3.384234 4.269062 3.813204 4.888581 2.135041 9 C 2.920544 4.006318 2.558927 3.540479 2.516924 10 H 3.490885 4.529959 3.276410 4.218962 2.996793 11 H 3.845773 4.924882 3.326322 4.213433 3.388296 12 C 2.517607 3.489555 1.514537 2.218443 2.921822 13 H 3.387160 4.289297 2.155815 2.505573 3.844088 14 H 3.002047 3.859750 2.127863 2.584401 3.497534 15 O 3.112321 3.283529 2.958281 3.093017 3.592537 16 C 3.629945 3.765650 3.895141 4.278581 3.626546 17 H 4.712925 4.807576 4.868029 5.148834 4.709968 18 H 3.520497 3.390440 4.125804 4.498908 3.516485 19 O 3.597811 4.065808 3.877367 4.560751 3.112532 20 C 2.844502 3.448181 2.307756 2.709226 3.167429 21 H 3.471424 4.093976 2.519639 2.639673 3.978762 22 C 3.167885 3.915852 3.015840 3.754019 2.841832 23 H 3.981163 4.844587 3.698770 4.481492 3.473419 6 7 8 9 10 6 H 0.000000 7 C 2.146183 0.000000 8 H 2.458452 1.088259 0.000000 9 C 3.488939 1.514834 2.218436 0.000000 10 H 3.854444 2.127614 2.584715 1.097759 0.000000 11 H 4.290324 2.156144 2.504931 1.097496 1.745349 12 C 4.007602 2.559166 3.540410 1.557362 2.180119 13 H 4.922875 3.322794 4.209620 2.203651 2.897949 14 H 4.537249 3.281036 4.222714 2.179986 2.277889 15 O 4.058329 3.870013 4.552939 4.387538 5.418047 16 C 3.759902 3.887599 4.269277 4.795819 5.788665 17 H 4.802485 4.860997 5.140186 5.708231 6.734079 18 H 3.383169 4.118167 4.488921 5.213675 6.106010 19 O 3.282961 2.952419 3.085102 3.958881 4.911825 20 C 3.914025 3.012618 3.750717 3.203443 4.280468 21 H 4.841262 3.695644 4.479396 3.445283 4.493708 22 C 3.445550 2.300071 2.702015 2.844510 3.892395 23 H 4.096646 2.517726 2.638725 2.771968 3.751935 11 12 13 14 15 11 H 0.000000 12 C 2.203438 0.000000 13 H 2.344394 1.097543 0.000000 14 H 2.893775 1.097824 1.745097 0.000000 15 O 4.650821 3.959811 4.026311 4.914636 0.000000 16 C 5.004158 4.796856 5.000329 5.792373 1.423123 17 H 5.772134 5.708776 5.767449 6.736705 2.076075 18 H 5.602482 5.215436 5.599886 6.111659 2.068337 19 O 4.028971 4.387789 4.645160 5.420594 2.295670 20 C 3.337390 2.846951 2.803672 3.895508 1.388943 21 H 3.430396 2.771524 2.331717 3.750108 2.100704 22 C 2.806454 3.200209 3.328997 4.278194 2.259481 23 H 2.335889 3.442016 3.420363 4.490360 3.250531 16 17 18 19 20 16 C 0.000000 17 H 1.102885 0.000000 18 H 1.096184 1.801571 0.000000 19 O 1.422598 2.075647 2.068589 0.000000 20 C 2.258743 2.967866 3.037321 2.259353 0.000000 21 H 3.196469 3.717549 4.018815 3.251504 1.080501 22 C 2.259351 2.969459 3.037383 1.389928 1.382796 23 H 3.195827 3.717121 4.018634 2.100786 2.207473 21 22 23 21 H 0.000000 22 C 2.208730 0.000000 23 H 2.681563 1.080670 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810902 0.709339 1.468933 2 1 0 -0.375612 1.253335 2.302725 3 6 0 -1.101609 1.366570 0.286902 4 1 0 -0.965309 2.445009 0.235457 5 6 0 -0.807065 -0.701172 1.472637 6 1 0 -0.368898 -1.238614 2.309126 7 6 0 -1.093026 -1.365251 0.292766 8 1 0 -0.953249 -2.443543 0.247411 9 6 0 -2.082163 -0.783040 -0.695848 10 1 0 -3.083307 -1.143376 -0.425769 11 1 0 -1.892404 -1.180321 -1.701163 12 6 0 -2.083812 0.774308 -0.702201 13 1 0 -1.889312 1.164056 -1.709607 14 1 0 -3.087502 1.134457 -0.441212 15 8 0 1.817782 1.148353 -0.138497 16 6 0 2.546445 0.001351 0.284250 17 1 0 3.548048 0.001727 -0.177427 18 1 0 2.636816 0.003200 1.376701 19 8 0 1.819959 -1.147315 -0.135953 20 6 0 0.754596 0.690290 -0.905945 21 1 0 0.435835 1.338975 -1.709115 22 6 0 0.753391 -0.692501 -0.902423 23 1 0 0.437837 -1.342585 -1.705956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396458 0.9984312 0.9294249 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7242187781 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001466 0.000568 -0.000558 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.508206167 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101826 -0.000129525 -0.000042494 2 1 -0.000107585 0.000001506 -0.000052157 3 6 -0.000075390 -0.000068734 0.000033157 4 1 0.000000619 0.000003963 0.000015796 5 6 0.000075713 0.000173095 -0.000179462 6 1 -0.000127154 -0.000004669 -0.000057029 7 6 0.000067602 0.000014139 0.000188609 8 1 -0.000053937 -0.000015938 -0.000019044 9 6 -0.000237657 -0.000052455 -0.000062307 10 1 0.000006666 0.000021911 0.000032349 11 1 -0.000006783 -0.000016408 -0.000000686 12 6 -0.000118820 0.000069888 -0.000051509 13 1 -0.000009048 0.000017314 0.000004465 14 1 -0.000006050 -0.000023479 0.000027835 15 8 -0.000243581 -0.000374603 0.000699283 16 6 -0.000062884 -0.000069748 0.000147290 17 1 0.000164521 -0.000011546 -0.000268367 18 1 0.000062521 0.000009284 -0.000207544 19 8 0.000035242 0.000431980 0.000711114 20 6 0.000300369 -0.000036548 -0.000430821 21 1 0.000133847 0.000031787 0.000034816 22 6 -0.000091212 0.000045525 -0.000614135 23 1 0.000191175 -0.000016738 0.000090842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711114 RMS 0.000192752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444764 RMS 0.000093531 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03895 -0.00011 0.00025 0.00190 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02274 Eigenvalues --- 0.02362 0.02509 0.02790 0.03172 0.03468 Eigenvalues --- 0.03552 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05133 0.05420 0.07102 0.07152 0.07366 Eigenvalues --- 0.07439 0.07815 0.08406 0.09130 0.09408 Eigenvalues --- 0.09463 0.09952 0.10477 0.10868 0.11676 Eigenvalues --- 0.11718 0.12609 0.14480 0.18536 0.18941 Eigenvalues --- 0.23391 0.25297 0.25726 0.25910 0.28473 Eigenvalues --- 0.29586 0.29774 0.30245 0.31295 0.31678 Eigenvalues --- 0.31915 0.32521 0.33676 0.35081 0.35087 Eigenvalues --- 0.35790 0.35866 0.37337 0.38575 0.38909 Eigenvalues --- 0.41340 0.41538 0.43665 Eigenvectors required to have negative eigenvalues: R11 R6 D81 D79 D73 1 0.56233 0.56222 0.17343 -0.17342 0.15177 D66 R24 D5 D30 D11 1 -0.15141 -0.12470 -0.11796 0.11788 0.11222 RFO step: Lambda0=1.508910705D-11 Lambda=-4.42126024D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06103307 RMS(Int)= 0.02693200 Iteration 2 RMS(Cart)= 0.03604687 RMS(Int)= 0.00368208 Iteration 3 RMS(Cart)= 0.00183284 RMS(Int)= 0.00329186 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00329186 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00329186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05331 0.00001 0.00000 -0.00103 -0.00103 2.05227 R2 2.61415 -0.00008 0.00000 0.00259 0.00220 2.61635 R3 2.66550 0.00016 0.00000 -0.00029 -0.00107 2.66443 R4 2.05647 0.00000 0.00000 0.00038 0.00038 2.05685 R5 2.86206 -0.00006 0.00000 0.00166 0.00243 2.86449 R6 4.36103 -0.00025 0.00000 -0.07882 -0.07906 4.28196 R7 2.05324 0.00001 0.00000 -0.00047 -0.00047 2.05277 R8 2.61498 -0.00018 0.00000 -0.00477 -0.00513 2.60985 R9 2.05651 -0.00001 0.00000 -0.00010 -0.00010 2.05641 R10 2.86262 -0.00010 0.00000 -0.00319 -0.00248 2.86014 R11 4.34650 -0.00025 0.00000 0.04227 0.04186 4.38836 R12 2.07446 0.00002 0.00000 0.00073 0.00073 2.07519 R13 2.07397 0.00000 0.00000 0.00045 0.00045 2.07442 R14 2.94299 0.00002 0.00000 -0.00051 0.00139 2.94438 R15 2.07406 -0.00001 0.00000 -0.00003 -0.00003 2.07403 R16 2.07459 0.00001 0.00000 -0.00042 -0.00042 2.07416 R17 2.68931 0.00003 0.00000 -0.00898 -0.00915 2.68016 R18 2.62472 0.00044 0.00000 0.01398 0.01480 2.63952 R19 2.08415 -0.00002 0.00000 0.00907 0.00907 2.09322 R20 2.07149 -0.00021 0.00000 -0.00653 -0.00653 2.06496 R21 2.68832 0.00013 0.00000 0.00024 -0.00084 2.68748 R22 2.62658 0.00028 0.00000 -0.00214 -0.00246 2.62413 R23 2.04185 0.00000 0.00000 0.00256 0.00256 2.04441 R24 2.61311 0.00016 0.00000 0.00114 0.00079 2.61390 R25 2.04217 -0.00002 0.00000 -0.00018 -0.00018 2.04199 A1 2.09672 -0.00002 0.00000 0.00151 0.00126 2.09798 A2 2.09157 0.00002 0.00000 0.00064 0.00030 2.09187 A3 2.06907 0.00000 0.00000 -0.00394 -0.00344 2.06563 A4 2.07704 0.00001 0.00000 -0.00278 -0.00339 2.07365 A5 2.10427 -0.00001 0.00000 -0.00352 -0.00400 2.10027 A6 1.70460 -0.00004 0.00000 0.00346 0.00419 1.70879 A7 2.02404 0.00003 0.00000 -0.00265 -0.00179 2.02225 A8 1.73679 0.00002 0.00000 0.00101 0.00122 1.73801 A9 1.64032 -0.00004 0.00000 0.01712 0.01613 1.65644 A10 2.09181 0.00000 0.00000 -0.00140 -0.00176 2.09005 A11 2.06814 0.00003 0.00000 0.00362 0.00417 2.07232 A12 2.09715 -0.00003 0.00000 -0.00141 -0.00167 2.09548 A13 2.07658 0.00000 0.00000 0.00159 0.00079 2.07737 A14 2.10243 0.00001 0.00000 0.00948 0.00892 2.11135 A15 1.70803 -0.00003 0.00000 -0.02410 -0.02336 1.68467 A16 2.02360 0.00003 0.00000 0.00200 0.00286 2.02646 A17 1.73660 -0.00001 0.00000 -0.00017 0.00011 1.73671 A18 1.64350 -0.00004 0.00000 -0.00582 -0.00684 1.63666 A19 1.88470 -0.00004 0.00000 0.00241 0.00254 1.88725 A20 1.92387 0.00000 0.00000 -0.00094 -0.00083 1.92304 A21 1.96892 0.00004 0.00000 0.00008 -0.00033 1.96859 A22 1.83820 0.00001 0.00000 -0.00188 -0.00194 1.83626 A23 1.90528 -0.00001 0.00000 -0.00055 -0.00057 1.90471 A24 1.93738 -0.00001 0.00000 0.00080 0.00106 1.93844 A25 1.96893 0.00001 0.00000 -0.00035 -0.00068 1.96825 A26 1.92372 0.00000 0.00000 -0.00106 -0.00095 1.92278 A27 1.88532 -0.00003 0.00000 -0.00098 -0.00090 1.88443 A28 1.93763 0.00000 0.00000 -0.00107 -0.00083 1.93680 A29 1.90504 0.00000 0.00000 0.00186 0.00182 1.90686 A30 1.83769 0.00001 0.00000 0.00179 0.00174 1.83943 A31 1.86530 -0.00023 0.00000 -0.01234 -0.03329 1.83201 A32 1.91811 -0.00014 0.00000 0.00522 0.00907 1.92718 A33 1.91442 -0.00012 0.00000 -0.00111 0.00395 1.91836 A34 1.87713 0.00033 0.00000 -0.00524 -0.02339 1.85373 A35 1.92017 0.00018 0.00000 0.00585 0.00558 1.92575 A36 1.91815 -0.00013 0.00000 0.00497 0.00889 1.92703 A37 1.91541 -0.00012 0.00000 -0.00999 -0.00491 1.91050 A38 1.86559 -0.00022 0.00000 -0.01506 -0.03836 1.82723 A39 1.80641 -0.00016 0.00000 -0.02465 -0.02062 1.78579 A40 1.54179 0.00001 0.00000 0.01853 0.01810 1.55989 A41 1.86610 0.00002 0.00000 0.01641 0.01641 1.88250 A42 2.02478 0.00006 0.00000 0.00995 0.01292 2.03770 A43 1.90610 0.00003 0.00000 -0.00957 -0.01507 1.89103 A44 2.21679 -0.00002 0.00000 -0.00734 -0.00635 2.21043 A45 1.80673 -0.00021 0.00000 -0.03127 -0.02772 1.77900 A46 1.86974 0.00000 0.00000 -0.01457 -0.01424 1.85550 A47 1.54681 -0.00001 0.00000 -0.02258 -0.02273 1.52409 A48 1.90493 0.00007 0.00000 0.00141 -0.00535 1.89958 A49 2.02334 0.00005 0.00000 0.02239 0.02476 2.04810 A50 2.21419 -0.00001 0.00000 0.01472 0.01534 2.22953 D1 -0.08764 -0.00003 0.00000 -0.01868 -0.01862 -0.10627 D2 -2.79915 -0.00011 0.00000 0.00541 0.00512 -2.79403 D3 1.75163 -0.00004 0.00000 -0.01619 -0.01562 1.73601 D4 -2.98673 0.00001 0.00000 -0.01049 -0.01012 -2.99685 D5 0.58495 -0.00007 0.00000 0.01360 0.01362 0.59857 D6 -1.14745 0.00000 0.00000 -0.00800 -0.00712 -1.15457 D7 -0.00001 0.00000 0.00000 -0.00137 -0.00139 -0.00140 D8 -2.89865 0.00003 0.00000 -0.00489 -0.00459 -2.90324 D9 2.89981 -0.00005 0.00000 -0.00941 -0.00972 2.89010 D10 0.00118 -0.00001 0.00000 -0.01293 -0.01292 -0.01175 D11 -0.55166 0.00007 0.00000 -0.02628 -0.02610 -0.57776 D12 -2.72845 0.00006 0.00000 -0.02381 -0.02378 -2.75223 D13 1.55557 0.00006 0.00000 -0.02484 -0.02486 1.53071 D14 3.00757 0.00000 0.00000 -0.00286 -0.00266 3.00490 D15 0.83078 -0.00001 0.00000 -0.00039 -0.00035 0.83043 D16 -1.16839 -0.00001 0.00000 -0.00142 -0.00142 -1.16981 D17 1.21685 -0.00001 0.00000 -0.01233 -0.01203 1.20483 D18 -0.95993 -0.00002 0.00000 -0.00986 -0.00971 -0.96964 D19 -2.95910 -0.00001 0.00000 -0.01089 -0.01078 -2.96988 D20 -1.01623 0.00002 0.00000 0.00763 0.01106 -1.00518 D21 -3.04735 -0.00002 0.00000 -0.00520 -0.00479 -3.05214 D22 0.99545 -0.00001 0.00000 -0.00748 -0.00860 0.98685 D23 1.09983 0.00002 0.00000 0.00594 0.00899 1.10882 D24 -0.93129 -0.00003 0.00000 -0.00689 -0.00686 -0.93814 D25 3.11151 -0.00001 0.00000 -0.00918 -0.01067 3.10084 D26 -3.13825 0.00005 0.00000 0.00722 0.01106 -3.12719 D27 1.11382 0.00000 0.00000 -0.00561 -0.00479 1.10903 D28 -1.12657 0.00002 0.00000 -0.00789 -0.00860 -1.13517 D29 2.98937 -0.00002 0.00000 -0.01099 -0.01138 2.97799 D30 -0.58951 0.00009 0.00000 0.02308 0.02313 -0.56639 D31 1.14835 0.00002 0.00000 0.00352 0.00248 1.15083 D32 0.09149 0.00002 0.00000 -0.01452 -0.01458 0.07691 D33 2.79580 0.00012 0.00000 0.01954 0.01992 2.81572 D34 -1.74952 0.00005 0.00000 -0.00002 -0.00073 -1.75025 D35 -1.54601 -0.00006 0.00000 -0.03615 -0.03621 -1.58222 D36 2.73767 -0.00006 0.00000 -0.03476 -0.03487 2.70279 D37 0.56110 -0.00008 0.00000 -0.03515 -0.03539 0.52571 D38 1.17096 0.00003 0.00000 -0.00324 -0.00321 1.16774 D39 -0.82855 0.00004 0.00000 -0.00185 -0.00188 -0.83043 D40 -3.00512 0.00002 0.00000 -0.00224 -0.00239 -3.00751 D41 2.96302 0.00000 0.00000 -0.00606 -0.00611 2.95691 D42 0.96351 0.00000 0.00000 -0.00467 -0.00478 0.95874 D43 -1.21306 -0.00001 0.00000 -0.00506 -0.00529 -1.21834 D44 1.02046 -0.00002 0.00000 -0.03523 -0.03901 0.98145 D45 -0.99155 0.00000 0.00000 -0.01661 -0.01553 -1.00708 D46 3.05140 0.00001 0.00000 -0.02078 -0.02097 3.03042 D47 -1.09602 -0.00001 0.00000 -0.03011 -0.03352 -1.12954 D48 -3.10804 0.00001 0.00000 -0.01150 -0.01003 -3.11807 D49 0.93492 0.00002 0.00000 -0.01566 -0.01548 0.91944 D50 -3.14136 -0.00003 0.00000 -0.03083 -0.03494 3.10689 D51 1.12981 -0.00001 0.00000 -0.01221 -0.01145 1.11836 D52 -1.11043 0.00000 0.00000 -0.01638 -0.01690 -1.12733 D53 -0.00556 0.00001 0.00000 0.03474 0.03471 0.02915 D54 2.16362 0.00002 0.00000 0.03226 0.03231 2.19593 D55 -2.10149 0.00003 0.00000 0.03493 0.03503 -2.06647 D56 2.08976 -0.00002 0.00000 0.03745 0.03731 2.12708 D57 -2.02425 -0.00001 0.00000 0.03497 0.03491 -1.98933 D58 -0.00617 0.00000 0.00000 0.03764 0.03763 0.03146 D59 -2.17472 -0.00001 0.00000 0.03530 0.03523 -2.13950 D60 -0.00555 0.00000 0.00000 0.03282 0.03283 0.02728 D61 2.01252 0.00001 0.00000 0.03549 0.03555 2.04807 D62 1.98870 -0.00017 0.00000 -0.33392 -0.33634 1.65237 D63 -2.18131 -0.00011 0.00000 -0.32406 -0.32093 -2.50224 D64 -0.09900 -0.00012 0.00000 -0.33977 -0.33816 -0.43716 D65 2.04720 -0.00001 0.00000 0.19553 0.19320 2.24040 D66 -2.58113 -0.00006 0.00000 0.20703 0.20687 -2.37426 D67 0.06423 0.00004 0.00000 0.19280 0.19042 0.25465 D68 0.09668 0.00015 0.00000 0.35871 0.35697 0.45365 D69 -1.99099 0.00020 0.00000 0.35270 0.35502 -1.63597 D70 2.17836 0.00014 0.00000 0.34866 0.34556 2.52392 D71 -2.04487 -0.00003 0.00000 -0.21199 -0.20902 -2.25390 D72 -0.05808 -0.00011 0.00000 -0.24316 -0.24019 -0.29828 D73 2.57794 0.00008 0.00000 -0.17652 -0.17501 2.40293 D74 -0.00228 -0.00001 0.00000 0.01406 0.01406 0.01178 D75 -1.94768 0.00021 0.00000 0.05678 0.05510 -1.89258 D76 1.76959 -0.00003 0.00000 -0.02125 -0.02124 1.74834 D77 1.94150 -0.00017 0.00000 -0.01078 -0.00880 1.93270 D78 -0.00390 0.00004 0.00000 0.03195 0.03224 0.02834 D79 -2.56982 -0.00019 0.00000 -0.04609 -0.04410 -2.61392 D80 -1.76563 -0.00002 0.00000 -0.02086 -0.02078 -1.78641 D81 2.57216 0.00019 0.00000 0.02187 0.02026 2.59242 D82 0.00623 -0.00004 0.00000 -0.05617 -0.05608 -0.04985 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.647437 0.001800 NO RMS Displacement 0.093725 0.001200 NO Predicted change in Energy=-4.400693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808876 -0.698968 1.536540 2 1 0 0.355430 -1.235701 2.364631 3 6 0 1.100350 -1.358945 0.354865 4 1 0 0.960758 -2.437381 0.308163 5 6 0 0.821259 0.710933 1.536652 6 1 0 0.375561 1.253846 2.365267 7 6 0 1.136299 1.372248 0.365849 8 1 0 0.998885 2.450550 0.315136 9 6 0 2.113194 0.777951 -0.625732 10 1 0 3.119268 1.137297 -0.371548 11 1 0 1.914356 1.166897 -1.632810 12 6 0 2.109952 -0.780117 -0.616411 13 1 0 1.936878 -1.178586 -1.624299 14 1 0 3.104725 -1.142418 -0.326772 15 8 0 -1.769595 -1.145119 -0.036953 16 6 0 -2.605414 -0.013102 0.140430 17 1 0 -3.414728 -0.007962 -0.615846 18 1 0 -3.027502 -0.016367 1.148343 19 8 0 -1.769742 1.126433 -0.019673 20 6 0 -0.712542 -0.692353 -0.829811 21 1 0 -0.403187 -1.335749 -1.642678 22 6 0 -0.732060 0.690720 -0.833097 23 1 0 -0.406243 1.354955 -1.620677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086016 0.000000 3 C 1.384515 2.146917 0.000000 4 H 2.134024 2.457543 1.088436 0.000000 5 C 1.409955 2.166086 2.399772 3.382384 0.000000 6 H 2.165186 2.489628 3.375457 4.266062 1.086280 7 C 2.401595 3.377319 2.731451 3.814107 1.381074 8 H 3.383399 4.266487 3.811052 4.888084 2.133054 9 C 2.925398 4.010835 2.560028 3.540992 2.519820 10 H 3.514340 4.555941 3.291645 4.230780 3.017260 11 H 3.840354 4.917546 3.315619 4.203278 3.383526 12 C 2.516860 3.488913 1.515821 2.218559 2.918842 13 H 3.390181 4.291363 2.156246 2.504353 3.847921 14 H 2.989900 3.848502 2.128152 2.583924 3.481590 15 O 3.053431 3.208043 2.904450 3.040374 3.554390 16 C 3.751921 3.899798 3.948413 4.315420 3.770378 17 H 4.790520 4.960310 4.811795 5.089277 4.805585 18 H 3.915921 3.796098 4.412628 4.740614 3.936078 19 O 3.521811 3.972523 3.815077 4.501541 3.050913 20 C 2.813250 3.411781 2.265917 2.672085 3.149905 21 H 3.461504 4.079710 2.500268 2.622921 3.974457 22 C 3.149745 3.888341 2.995014 3.735388 2.833534 23 H 3.957667 4.813972 3.679381 4.468884 3.448224 6 7 8 9 10 6 H 0.000000 7 C 2.142525 0.000000 8 H 2.454317 1.088204 0.000000 9 C 3.491693 1.513521 2.219122 0.000000 10 H 3.877069 2.128644 2.586927 1.098145 0.000000 11 H 4.284865 2.154572 2.506062 1.097735 1.744555 12 C 4.004437 2.558419 3.541109 1.558099 2.180632 13 H 4.926567 3.332922 4.220410 2.203692 2.886303 14 H 4.520784 3.267716 4.213790 2.181817 2.280201 15 O 4.015892 3.865696 4.551624 4.372746 5.405771 16 C 3.929538 3.996301 4.369333 4.845414 5.861530 17 H 4.984525 4.855981 5.137216 5.583519 6.638103 18 H 3.830820 4.458451 4.794966 5.495911 6.436132 19 O 3.210373 2.941789 3.087179 3.945369 4.901668 20 C 3.896175 3.018343 3.757355 3.191900 4.270877 21 H 4.834880 3.706406 4.487192 3.440070 4.487696 22 C 3.431248 2.322222 2.722427 2.854134 3.904509 23 H 4.063150 2.515158 2.630985 2.769551 3.746589 11 12 13 14 15 11 H 0.000000 12 C 2.205037 0.000000 13 H 2.345606 1.097529 0.000000 14 H 2.907860 1.097600 1.746067 0.000000 15 O 4.632890 3.939528 4.032211 4.882929 0.000000 16 C 4.996509 4.836920 5.010493 5.839462 1.418281 17 H 5.551004 5.578379 5.570191 6.623732 2.081995 18 H 5.792830 5.485535 5.803737 6.406884 2.064300 19 O 4.021992 4.363834 4.650480 5.385389 2.271618 20 C 3.316958 2.831910 2.808391 3.876485 1.396776 21 H 3.410914 2.770887 2.345408 3.751590 2.117018 22 C 2.805317 3.207389 3.353138 4.282252 2.254025 23 H 2.328238 3.449394 3.450951 4.498662 3.258417 16 17 18 19 20 16 C 0.000000 17 H 1.107686 0.000000 18 H 1.092729 1.806205 0.000000 19 O 1.422154 2.085247 2.062090 0.000000 20 C 2.232872 2.795708 3.119149 2.254324 0.000000 21 H 3.127088 3.447722 4.051863 3.250225 1.081856 22 C 2.225438 2.780659 3.113700 1.388628 1.383215 23 H 3.132001 3.452276 4.052035 2.115316 2.216023 21 22 23 21 H 0.000000 22 C 2.206843 0.000000 23 H 2.690796 1.080577 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820813 0.679282 1.475594 2 1 0 -0.382997 1.198495 2.323040 3 6 0 -1.079326 1.361191 0.298711 4 1 0 -0.930529 2.439113 0.273506 5 6 0 -0.843844 -0.730281 1.451619 6 1 0 -0.421939 -1.290477 2.281186 7 6 0 -1.136150 -1.369432 0.262750 8 1 0 -1.005725 -2.447795 0.197084 9 6 0 -2.084855 -0.750918 -0.741314 10 1 0 -3.099333 -1.106451 -0.516914 11 1 0 -1.865247 -1.124565 -1.749869 12 6 0 -2.070066 0.806702 -0.705624 13 1 0 -1.870249 1.220554 -1.702304 14 1 0 -3.068633 1.172011 -0.433339 15 8 0 1.797371 1.131134 -0.029194 16 6 0 2.620197 -0.010294 0.148626 17 1 0 3.447072 -0.009238 -0.588425 18 1 0 3.018393 -0.027211 1.166079 19 8 0 1.779954 -1.140319 -0.050256 20 6 0 0.755934 0.700083 -0.854172 21 1 0 0.470717 1.359399 -1.663100 22 6 0 0.765079 -0.682854 -0.880341 23 1 0 0.452932 -1.331237 -1.686449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672914 0.9968176 0.9247653 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5538180095 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009701 0.000698 0.003857 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.507999843 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048007 -0.000257985 -0.000270207 2 1 -0.000214604 0.000024832 -0.000061159 3 6 0.000437836 -0.000010638 0.000343626 4 1 -0.000104579 0.000055675 -0.000162080 5 6 0.000307628 -0.000079671 0.000948861 6 1 -0.000060278 -0.000001353 -0.000027569 7 6 -0.000632966 0.000450519 -0.000850167 8 1 0.000349238 0.000044614 0.000088484 9 6 0.000340725 -0.000450192 -0.000001291 10 1 -0.000153881 0.000005464 0.000040316 11 1 -0.000071873 -0.000116002 0.000103393 12 6 -0.000636207 0.000309366 -0.000041505 13 1 0.000000564 0.000106407 0.000055686 14 1 -0.000049233 0.000022034 0.000104705 15 8 -0.002214011 -0.001695808 -0.000485910 16 6 0.001482041 0.000711966 0.002160550 17 1 0.001930656 0.000223546 0.000054804 18 1 0.000688860 -0.000285288 0.000341934 19 8 -0.005397360 0.001232370 -0.000692814 20 6 -0.000122939 -0.001545375 -0.001306000 21 1 0.000228294 -0.000048184 0.000124160 22 6 0.004045273 0.001422875 -0.000185158 23 1 -0.000201191 -0.000119174 -0.000282658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397360 RMS 0.001060593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002859936 RMS 0.000487387 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00025 0.00153 0.00237 0.00412 Eigenvalues --- 0.01335 0.01434 0.01493 0.01591 0.02274 Eigenvalues --- 0.02361 0.02509 0.02790 0.03172 0.03470 Eigenvalues --- 0.03553 0.03984 0.04262 0.04612 0.05128 Eigenvalues --- 0.05132 0.05419 0.07102 0.07152 0.07365 Eigenvalues --- 0.07439 0.07815 0.08405 0.09125 0.09306 Eigenvalues --- 0.09464 0.09907 0.10477 0.10859 0.11674 Eigenvalues --- 0.11716 0.12505 0.14470 0.18466 0.18915 Eigenvalues --- 0.22768 0.25256 0.25330 0.25722 0.28472 Eigenvalues --- 0.28534 0.29730 0.30241 0.31290 0.31678 Eigenvalues --- 0.31706 0.32526 0.33679 0.35077 0.35084 Eigenvalues --- 0.35788 0.35865 0.36929 0.38572 0.38849 Eigenvalues --- 0.41322 0.41332 0.43661 Eigenvectors required to have negative eigenvalues: R6 R11 D79 D81 D66 1 -0.56392 -0.56084 0.17421 -0.17305 0.15514 D73 R24 D30 D5 D11 1 -0.15295 0.12396 -0.11804 0.11798 -0.11227 RFO step: Lambda0=6.903477775D-06 Lambda=-1.07555843D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04956606 RMS(Int)= 0.00288528 Iteration 2 RMS(Cart)= 0.00351703 RMS(Int)= 0.00092837 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00092837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05227 0.00003 0.00000 0.00067 0.00067 2.05295 R2 2.61635 -0.00002 0.00000 -0.00293 -0.00306 2.61329 R3 2.66443 0.00041 0.00000 0.00209 0.00184 2.66627 R4 2.05685 -0.00003 0.00000 -0.00044 -0.00044 2.05641 R5 2.86449 -0.00031 0.00000 -0.00333 -0.00310 2.86139 R6 4.28196 -0.00025 0.00000 0.06486 0.06482 4.34678 R7 2.05277 0.00000 0.00000 0.00011 0.00011 2.05289 R8 2.60985 0.00082 0.00000 0.00439 0.00429 2.61414 R9 2.05641 0.00000 0.00000 0.00011 0.00011 2.05652 R10 2.86014 0.00001 0.00000 0.00153 0.00171 2.86185 R11 4.38836 -0.00021 0.00000 -0.04342 -0.04356 4.34480 R12 2.07519 -0.00013 0.00000 -0.00072 -0.00072 2.07448 R13 2.07442 -0.00012 0.00000 -0.00038 -0.00038 2.07404 R14 2.94438 -0.00018 0.00000 -0.00272 -0.00217 2.94221 R15 2.07403 -0.00009 0.00000 -0.00024 -0.00024 2.07379 R16 2.07416 -0.00002 0.00000 0.00053 0.00053 2.07470 R17 2.68016 -0.00001 0.00000 0.00698 0.00702 2.68718 R18 2.63952 0.00106 0.00000 -0.00801 -0.00765 2.63187 R19 2.09322 -0.00145 0.00000 -0.00668 -0.00668 2.08654 R20 2.06496 0.00005 0.00000 0.00277 0.00277 2.06773 R21 2.68748 -0.00103 0.00000 -0.00252 -0.00291 2.68457 R22 2.62413 0.00286 0.00000 0.01037 0.01015 2.63428 R23 2.04441 0.00000 0.00000 -0.00193 -0.00193 2.04248 R24 2.61390 0.00179 0.00000 0.00145 0.00136 2.61525 R25 2.04199 0.00007 0.00000 0.00052 0.00052 2.04251 A1 2.09798 -0.00007 0.00000 -0.00120 -0.00127 2.09672 A2 2.09187 -0.00008 0.00000 -0.00109 -0.00118 2.09068 A3 2.06563 0.00016 0.00000 0.00317 0.00330 2.06893 A4 2.07365 0.00007 0.00000 0.00383 0.00361 2.07726 A5 2.10027 -0.00013 0.00000 0.00363 0.00340 2.10367 A6 1.70879 0.00017 0.00000 -0.00841 -0.00817 1.70062 A7 2.02225 0.00010 0.00000 0.00197 0.00216 2.02441 A8 1.73801 -0.00017 0.00000 -0.00267 -0.00262 1.73540 A9 1.65644 -0.00011 0.00000 -0.01031 -0.01058 1.64586 A10 2.09005 0.00009 0.00000 0.00110 0.00098 2.09102 A11 2.07232 -0.00014 0.00000 -0.00371 -0.00354 2.06878 A12 2.09548 0.00004 0.00000 0.00088 0.00079 2.09627 A13 2.07737 0.00010 0.00000 -0.00011 -0.00041 2.07696 A14 2.11135 -0.00028 0.00000 -0.00537 -0.00557 2.10578 A15 1.68467 0.00011 0.00000 0.01563 0.01585 1.70052 A16 2.02646 0.00013 0.00000 -0.00338 -0.00316 2.02330 A17 1.73671 0.00010 0.00000 0.00107 0.00115 1.73786 A18 1.63666 -0.00010 0.00000 0.00547 0.00519 1.64184 A19 1.88725 -0.00008 0.00000 -0.00153 -0.00150 1.88575 A20 1.92304 -0.00003 0.00000 -0.00057 -0.00053 1.92251 A21 1.96859 0.00010 0.00000 0.00072 0.00060 1.96920 A22 1.83626 0.00006 0.00000 0.00160 0.00159 1.83785 A23 1.90471 -0.00001 0.00000 0.00109 0.00110 1.90581 A24 1.93844 -0.00004 0.00000 -0.00125 -0.00118 1.93726 A25 1.96825 0.00033 0.00000 0.00137 0.00131 1.96955 A26 1.92278 -0.00004 0.00000 0.00134 0.00136 1.92413 A27 1.88443 -0.00017 0.00000 -0.00061 -0.00059 1.88383 A28 1.93680 -0.00011 0.00000 0.00025 0.00031 1.93711 A29 1.90686 -0.00012 0.00000 -0.00155 -0.00157 1.90528 A30 1.83943 0.00009 0.00000 -0.00103 -0.00104 1.83839 A31 1.83201 -0.00066 0.00000 0.02489 0.01924 1.85125 A32 1.92718 -0.00122 0.00000 -0.01227 -0.01108 1.91610 A33 1.91836 -0.00044 0.00000 -0.00656 -0.00532 1.91304 A34 1.85373 0.00221 0.00000 0.02534 0.02029 1.87403 A35 1.92575 0.00105 0.00000 0.00332 0.00321 1.92896 A36 1.92703 -0.00144 0.00000 -0.01322 -0.01198 1.91505 A37 1.91050 -0.00014 0.00000 0.00407 0.00536 1.91586 A38 1.82723 -0.00078 0.00000 0.03211 0.02521 1.85244 A39 1.78579 -0.00019 0.00000 0.00117 0.00244 1.78824 A40 1.55989 0.00020 0.00000 -0.01578 -0.01588 1.54401 A41 1.88250 -0.00019 0.00000 -0.01486 -0.01491 1.86759 A42 2.03770 0.00003 0.00000 -0.00457 -0.00399 2.03371 A43 1.89103 0.00020 0.00000 0.01374 0.01215 1.90318 A44 2.21043 -0.00014 0.00000 0.00756 0.00767 2.21810 A45 1.77900 0.00037 0.00000 0.01412 0.01496 1.79396 A46 1.85550 -0.00001 0.00000 0.01349 0.01362 1.86912 A47 1.52409 0.00034 0.00000 0.01988 0.01992 1.54401 A48 1.89958 -0.00031 0.00000 0.00367 0.00156 1.90114 A49 2.04810 0.00023 0.00000 -0.01603 -0.01551 2.03259 A50 2.22953 -0.00023 0.00000 -0.01180 -0.01188 2.21765 D1 -0.10627 -0.00003 0.00000 0.01267 0.01270 -0.09357 D2 -2.79403 -0.00015 0.00000 -0.01101 -0.01110 -2.80513 D3 1.73601 -0.00010 0.00000 0.00553 0.00568 1.74170 D4 -2.99685 -0.00006 0.00000 0.00892 0.00903 -2.98783 D5 0.59857 -0.00019 0.00000 -0.01476 -0.01477 0.58380 D6 -1.15457 -0.00014 0.00000 0.00178 0.00201 -1.15256 D7 -0.00140 0.00002 0.00000 0.00307 0.00306 0.00167 D8 -2.90324 0.00008 0.00000 0.01097 0.01104 -2.89220 D9 2.89010 0.00005 0.00000 0.00679 0.00670 2.89680 D10 -0.01175 0.00012 0.00000 0.01469 0.01469 0.00294 D11 -0.57776 0.00008 0.00000 0.01707 0.01712 -0.56065 D12 -2.75223 0.00001 0.00000 0.01471 0.01471 -2.73752 D13 1.53071 0.00002 0.00000 0.01557 0.01556 1.54627 D14 3.00490 -0.00004 0.00000 -0.00640 -0.00634 2.99856 D15 0.83043 -0.00010 0.00000 -0.00876 -0.00875 0.82168 D16 -1.16981 -0.00010 0.00000 -0.00790 -0.00790 -1.17770 D17 1.20483 0.00019 0.00000 0.00156 0.00166 1.20649 D18 -0.96964 0.00013 0.00000 -0.00080 -0.00074 -0.97039 D19 -2.96988 0.00013 0.00000 0.00007 0.00011 -2.96977 D20 -1.00518 -0.00004 0.00000 -0.00346 -0.00253 -1.00770 D21 -3.05214 -0.00010 0.00000 0.00491 0.00511 -3.04703 D22 0.98685 0.00002 0.00000 0.00674 0.00640 0.99325 D23 1.10882 0.00004 0.00000 -0.00251 -0.00169 1.10712 D24 -0.93814 -0.00002 0.00000 0.00586 0.00595 -0.93220 D25 3.10084 0.00010 0.00000 0.00769 0.00724 3.10808 D26 -3.12719 0.00009 0.00000 -0.00339 -0.00237 -3.12956 D27 1.10903 0.00003 0.00000 0.00499 0.00527 1.11431 D28 -1.13517 0.00015 0.00000 0.00681 0.00656 -1.12860 D29 2.97799 0.00011 0.00000 0.00966 0.00956 2.98755 D30 -0.56639 0.00001 0.00000 -0.01613 -0.01611 -0.58249 D31 1.15083 -0.00009 0.00000 -0.00100 -0.00130 1.14953 D32 0.07691 0.00017 0.00000 0.01755 0.01754 0.09445 D33 2.81572 0.00007 0.00000 -0.00823 -0.00812 2.80760 D34 -1.75025 -0.00004 0.00000 0.00690 0.00668 -1.74357 D35 -1.58222 0.00000 0.00000 0.01815 0.01812 -1.56410 D36 2.70279 -0.00001 0.00000 0.01739 0.01734 2.72014 D37 0.52571 0.00000 0.00000 0.01893 0.01885 0.54456 D38 1.16774 -0.00010 0.00000 -0.00619 -0.00617 1.16158 D39 -0.83043 -0.00011 0.00000 -0.00695 -0.00694 -0.83737 D40 -3.00751 -0.00010 0.00000 -0.00541 -0.00543 -3.01295 D41 2.95691 -0.00002 0.00000 -0.00275 -0.00276 2.95415 D42 0.95874 -0.00002 0.00000 -0.00351 -0.00354 0.95520 D43 -1.21834 -0.00002 0.00000 -0.00197 -0.00203 -1.22037 D44 0.98145 -0.00010 0.00000 0.02340 0.02225 1.00370 D45 -1.00708 0.00010 0.00000 0.00864 0.00899 -0.99809 D46 3.03042 0.00022 0.00000 0.01204 0.01192 3.04235 D47 -1.12954 -0.00026 0.00000 0.01914 0.01812 -1.11142 D48 -3.11807 -0.00006 0.00000 0.00438 0.00486 -3.11321 D49 0.91944 0.00007 0.00000 0.00778 0.00779 0.92723 D50 3.10689 -0.00039 0.00000 0.02122 0.02001 3.12689 D51 1.11836 -0.00019 0.00000 0.00646 0.00675 1.12510 D52 -1.12733 -0.00006 0.00000 0.00986 0.00968 -1.11764 D53 0.02915 -0.00006 0.00000 -0.01832 -0.01833 0.01083 D54 2.19593 0.00005 0.00000 -0.01534 -0.01532 2.18061 D55 -2.06647 0.00003 0.00000 -0.01737 -0.01734 -2.08381 D56 2.12708 -0.00010 0.00000 -0.01904 -0.01907 2.10801 D57 -1.98933 0.00001 0.00000 -0.01605 -0.01606 -2.00539 D58 0.03146 -0.00001 0.00000 -0.01808 -0.01809 0.01337 D59 -2.13950 -0.00006 0.00000 -0.01715 -0.01717 -2.15666 D60 0.02728 0.00005 0.00000 -0.01417 -0.01416 0.01312 D61 2.04807 0.00003 0.00000 -0.01620 -0.01618 2.03189 D62 1.65237 -0.00039 0.00000 0.16169 0.16090 1.81327 D63 -2.50224 -0.00017 0.00000 0.15341 0.15423 -2.34801 D64 -0.43716 0.00069 0.00000 0.16919 0.16942 -0.26774 D65 2.24040 -0.00085 0.00000 -0.09672 -0.09714 2.14326 D66 -2.37426 -0.00071 0.00000 -0.11550 -0.11518 -2.48943 D67 0.25465 -0.00062 0.00000 -0.08588 -0.08621 0.16844 D68 0.45365 -0.00107 0.00000 -0.18748 -0.18782 0.26583 D69 -1.63597 -0.00013 0.00000 -0.18060 -0.17988 -1.81585 D70 2.52392 -0.00042 0.00000 -0.17889 -0.17963 2.34429 D71 -2.25390 0.00124 0.00000 0.11146 0.11218 -2.14172 D72 -0.29828 0.00128 0.00000 0.13430 0.13499 -0.16328 D73 2.40293 0.00060 0.00000 0.08496 0.08538 2.48831 D74 0.01178 0.00002 0.00000 -0.00878 -0.00879 0.00299 D75 -1.89258 -0.00026 0.00000 -0.03269 -0.03304 -1.92562 D76 1.74834 0.00037 0.00000 0.02396 0.02387 1.77221 D77 1.93270 -0.00020 0.00000 -0.00805 -0.00749 1.92521 D78 0.02834 -0.00048 0.00000 -0.03195 -0.03175 -0.00340 D79 -2.61392 0.00015 0.00000 0.02470 0.02516 -2.58876 D80 -1.78641 -0.00002 0.00000 0.02107 0.02124 -1.76517 D81 2.59242 -0.00030 0.00000 -0.00283 -0.00301 2.58941 D82 -0.04985 0.00033 0.00000 0.05382 0.05390 0.00405 Item Value Threshold Converged? Maximum Force 0.002860 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.327294 0.001800 NO RMS Displacement 0.049351 0.001200 NO Predicted change in Energy=-6.792755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780685 -0.705285 1.528032 2 1 0 0.313515 -1.244118 2.347553 3 6 0 1.103348 -1.366369 0.357025 4 1 0 0.963992 -2.444298 0.303777 5 6 0 0.784284 0.705641 1.528604 6 1 0 0.321337 1.246484 2.349155 7 6 0 1.107007 1.366054 0.356705 8 1 0 0.972678 2.444745 0.304784 9 6 0 2.113205 0.776823 -0.609662 10 1 0 3.109501 1.141298 -0.327453 11 1 0 1.938431 1.165407 -1.621114 12 6 0 2.116882 -0.780111 -0.603079 13 1 0 1.957237 -1.177826 -1.613338 14 1 0 3.111283 -1.136923 -0.304423 15 8 0 -1.785375 -1.145280 -0.111298 16 6 0 -2.577631 -0.000523 0.178419 17 1 0 -3.480238 0.000008 -0.457543 18 1 0 -2.854305 -0.003775 1.237054 19 8 0 -1.788329 1.145271 -0.108454 20 6 0 -0.715522 -0.689721 -0.877829 21 1 0 -0.380523 -1.339883 -1.673609 22 6 0 -0.714685 0.694208 -0.874655 23 1 0 -0.381996 1.347236 -1.669079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086372 0.000000 3 C 1.382895 2.144990 0.000000 4 H 2.134612 2.457758 1.088203 0.000000 5 C 1.410931 2.166533 2.401588 3.384466 0.000000 6 H 2.166713 2.490614 3.377444 4.268307 1.086341 7 C 2.401861 3.377292 2.732426 3.813402 1.383344 8 H 3.384654 4.267916 3.813711 4.889050 2.134879 9 C 2.922668 4.008517 2.558821 3.539870 2.518586 10 H 3.503723 4.545701 3.283527 4.225891 3.006888 11 H 3.841482 4.918992 3.319682 4.205318 3.385876 12 C 2.516476 3.489078 1.514182 2.218346 2.920162 13 H 3.387591 4.288925 2.155692 2.503162 3.846436 14 H 2.995979 3.856420 2.126490 2.586503 3.488546 15 O 3.076631 3.234356 2.934779 3.068998 3.566277 16 C 3.687334 3.822355 3.930273 4.304746 3.691089 17 H 4.753463 4.879444 4.851781 5.128881 4.756979 18 H 3.713481 3.578651 4.277164 4.626721 3.718549 19 O 3.564053 4.019813 3.858342 4.542049 3.080839 20 C 2.833204 3.430651 2.300219 2.701018 3.160281 21 H 3.464336 4.081741 2.515165 2.633915 3.974307 22 C 3.157153 3.898323 3.011355 3.749250 2.832435 23 H 3.973183 4.830340 3.697972 4.481023 3.463672 6 7 8 9 10 6 H 0.000000 7 C 2.145095 0.000000 8 H 2.457546 1.088262 0.000000 9 C 3.490841 1.514428 2.217876 0.000000 10 H 3.866414 2.128043 2.581609 1.097766 0.000000 11 H 4.287727 2.154830 2.505686 1.097533 1.745150 12 C 4.005840 2.558722 3.540214 1.556953 2.180155 13 H 4.924917 3.327956 4.215634 2.202804 2.891288 14 H 4.528345 3.274004 4.215816 2.179852 2.278338 15 O 4.026487 3.858976 4.546235 4.375131 5.406937 16 C 3.830292 3.933940 4.312772 4.819677 5.822640 17 H 4.887047 4.855091 5.136764 5.649176 6.689105 18 H 3.589515 4.282925 4.637907 5.356851 6.271033 19 O 3.240490 2.940764 3.079377 3.950814 4.902725 20 C 3.903511 3.011959 3.751462 3.197556 4.276254 21 H 4.833688 3.695540 4.479799 3.439638 4.488726 22 C 3.430933 2.299171 2.702341 2.841480 3.888922 23 H 4.080568 2.514217 2.633591 2.770156 3.746054 11 12 13 14 15 11 H 0.000000 12 C 2.203016 0.000000 13 H 2.343321 1.097400 0.000000 14 H 2.899996 1.097881 1.745495 0.000000 15 O 4.635250 3.950038 4.032906 4.900472 0.000000 16 C 4.999253 4.822546 5.016121 5.821365 1.421996 17 H 5.663394 5.653098 5.682367 6.690606 2.074640 18 H 5.701441 5.357377 5.714374 6.264856 2.064873 19 O 4.022100 4.382057 4.657330 5.408605 2.290554 20 C 3.322264 2.847134 2.814758 3.895282 1.392726 21 H 3.414203 2.774241 2.344146 3.756139 2.110045 22 C 2.796114 3.203926 3.345046 4.279747 2.261151 23 H 2.328034 3.450558 3.442536 4.498481 3.257113 16 17 18 19 20 16 C 0.000000 17 H 1.104150 0.000000 18 H 1.094197 1.806507 0.000000 19 O 1.420612 2.072691 2.065673 0.000000 20 C 2.249023 2.880282 3.085068 2.260542 0.000000 21 H 3.170359 3.589200 4.046819 3.256934 1.080833 22 C 2.249930 2.881698 3.086174 1.393999 1.383933 23 H 3.170255 3.589143 4.047611 2.110477 2.210545 21 22 23 21 H 0.000000 22 C 2.210773 0.000000 23 H 2.687123 1.080850 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813805 0.706377 1.466549 2 1 0 -0.371911 1.246116 2.299385 3 6 0 -1.100993 1.366290 0.285686 4 1 0 -0.960447 2.444221 0.235712 5 6 0 -0.816945 -0.704550 1.468295 6 1 0 -0.378939 -1.244485 2.303014 7 6 0 -1.103721 -1.366133 0.287741 8 1 0 -0.967514 -2.444821 0.240903 9 6 0 -2.080316 -0.778138 -0.709262 10 1 0 -3.084597 -1.142721 -0.457097 11 1 0 -1.874786 -1.167567 -1.714588 12 6 0 -2.084715 0.778801 -0.704210 13 1 0 -1.894609 1.175665 -1.709519 14 1 0 -3.087845 1.135518 -0.436204 15 8 0 1.800690 1.145832 -0.094525 16 6 0 2.584172 0.001625 0.220151 17 1 0 3.505670 0.000851 -0.388116 18 1 0 2.828579 0.005930 1.286694 19 8 0 1.804328 -1.144714 -0.089508 20 6 0 0.754755 0.689195 -0.892766 21 1 0 0.443850 1.338519 -1.698940 22 6 0 0.754287 -0.694731 -0.888360 23 1 0 0.446089 -1.348594 -1.691923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9517397 0.9981039 0.9268618 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9722385413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008794 -0.001183 -0.003434 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.508367892 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 -0.000095173 0.000087111 0.000059586 2 1 0.000008461 0.000008076 0.000002285 3 6 -0.000010707 -0.000005999 0.000018337 4 1 0.000014349 -0.000016669 0.000047517 5 6 -0.000001819 0.000006294 -0.000278469 6 1 -0.000003865 -0.000004419 0.000011166 7 6 -0.000037097 -0.000129540 0.000191518 8 1 -0.000051449 -0.000004723 0.000036819 9 6 -0.000064378 0.000072181 0.000004592 10 1 0.000011279 0.000006834 0.000019800 11 1 0.000035190 0.000011658 -0.000016681 12 6 0.000110000 -0.000042706 0.000006940 13 1 -0.000043090 -0.000015840 -0.000012375 14 1 -0.000001687 -0.000012456 -0.000063462 15 8 0.000380116 0.000420236 0.000129036 16 6 0.000081723 -0.000438147 -0.000922090 17 1 -0.000442874 -0.000111842 0.000195989 18 1 0.000075747 0.000114746 -0.000087415 19 8 0.001445846 0.000062137 0.000180704 20 6 -0.000202391 0.000280179 0.000211541 21 1 0.000043624 0.000020007 0.000020005 22 6 -0.001292095 -0.000296850 0.000216413 23 1 0.000040291 -0.000010268 0.000028244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445846 RMS 0.000293735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021449 RMS 0.000133598 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 --- -0.03895 0.00025 0.00179 0.00315 0.00436 Eigenvalues --- 0.01336 0.01434 0.01493 0.01592 0.02275 Eigenvalues --- 0.02368 0.02509 0.02791 0.03172 0.03480 Eigenvalues --- 0.03555 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05133 0.05421 0.07103 0.07153 0.07366 Eigenvalues --- 0.07439 0.07824 0.08406 0.09133 0.09377 Eigenvalues --- 0.09486 0.09981 0.10478 0.10866 0.11675 Eigenvalues --- 0.11713 0.12579 0.14477 0.18511 0.18933 Eigenvalues --- 0.23145 0.25300 0.25723 0.25754 0.28474 Eigenvalues --- 0.29210 0.29737 0.30244 0.31293 0.31682 Eigenvalues --- 0.31860 0.32534 0.33688 0.35080 0.35086 Eigenvalues --- 0.35789 0.35866 0.37204 0.38574 0.38889 Eigenvalues --- 0.41337 0.41466 0.43665 Eigenvectors required to have negative eigenvalues: R6 R11 D81 D79 D66 1 0.56445 0.56032 0.17359 -0.17290 -0.15570 D73 R24 D5 D30 D11 1 0.15466 -0.12426 -0.11840 0.11744 0.11287 RFO step: Lambda0=4.902702744D-07 Lambda=-2.43840053D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00653487 RMS(Int)= 0.00002934 Iteration 2 RMS(Cart)= 0.00003811 RMS(Int)= 0.00000958 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05295 -0.00001 0.00000 -0.00005 -0.00005 2.05289 R2 2.61329 0.00002 0.00000 0.00025 0.00025 2.61355 R3 2.66627 -0.00011 0.00000 -0.00051 -0.00051 2.66576 R4 2.05641 0.00001 0.00000 0.00010 0.00010 2.05651 R5 2.86139 0.00003 0.00000 0.00013 0.00013 2.86152 R6 4.34678 -0.00001 0.00000 -0.00118 -0.00118 4.34561 R7 2.05289 0.00001 0.00000 0.00001 0.00001 2.05290 R8 2.61414 -0.00023 0.00000 -0.00027 -0.00027 2.61387 R9 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05650 R10 2.86185 -0.00001 0.00000 0.00012 0.00012 2.86197 R11 4.34480 -0.00004 0.00000 -0.00481 -0.00482 4.33999 R12 2.07448 0.00002 0.00000 0.00009 0.00009 2.07456 R13 2.07404 0.00001 0.00000 -0.00013 -0.00013 2.07391 R14 2.94221 0.00002 0.00000 0.00027 0.00028 2.94249 R15 2.07379 0.00002 0.00000 0.00027 0.00027 2.07405 R16 2.07470 -0.00001 0.00000 -0.00009 -0.00009 2.07460 R17 2.68718 -0.00035 0.00000 -0.00193 -0.00192 2.68526 R18 2.63187 -0.00050 0.00000 -0.00100 -0.00100 2.63088 R19 2.08654 0.00025 0.00000 0.00093 0.00093 2.08747 R20 2.06773 -0.00011 0.00000 -0.00046 -0.00046 2.06727 R21 2.68457 0.00020 0.00000 0.00115 0.00115 2.68571 R22 2.63428 -0.00102 0.00000 -0.00243 -0.00243 2.63185 R23 2.04248 -0.00001 0.00000 0.00000 0.00000 2.04248 R24 2.61525 -0.00033 0.00000 -0.00027 -0.00028 2.61497 R25 2.04251 -0.00001 0.00000 0.00015 0.00015 2.04266 A1 2.09672 0.00003 0.00000 -0.00025 -0.00025 2.09647 A2 2.09068 0.00001 0.00000 0.00016 0.00016 2.09084 A3 2.06893 -0.00004 0.00000 0.00008 0.00007 2.06900 A4 2.07726 -0.00002 0.00000 -0.00055 -0.00056 2.07670 A5 2.10367 0.00004 0.00000 0.00201 0.00200 2.10567 A6 1.70062 -0.00008 0.00000 -0.00132 -0.00131 1.69931 A7 2.02441 -0.00002 0.00000 -0.00036 -0.00035 2.02406 A8 1.73540 0.00004 0.00000 0.00111 0.00111 1.73651 A9 1.64586 0.00003 0.00000 -0.00235 -0.00236 1.64351 A10 2.09102 -0.00003 0.00000 -0.00004 -0.00003 2.09099 A11 2.06878 0.00005 0.00000 -0.00026 -0.00026 2.06852 A12 2.09627 -0.00002 0.00000 0.00051 0.00051 2.09678 A13 2.07696 -0.00003 0.00000 -0.00032 -0.00032 2.07664 A14 2.10578 0.00005 0.00000 -0.00172 -0.00173 2.10405 A15 1.70052 -0.00005 0.00000 0.00040 0.00041 1.70093 A16 2.02330 -0.00002 0.00000 0.00063 0.00064 2.02394 A17 1.73786 -0.00001 0.00000 -0.00096 -0.00096 1.73690 A18 1.64184 0.00005 0.00000 0.00395 0.00394 1.64578 A19 1.88575 0.00000 0.00000 -0.00113 -0.00112 1.88463 A20 1.92251 0.00000 0.00000 0.00084 0.00085 1.92336 A21 1.96920 -0.00001 0.00000 0.00008 0.00004 1.96924 A22 1.83785 -0.00001 0.00000 0.00045 0.00044 1.83829 A23 1.90581 0.00000 0.00000 -0.00012 -0.00010 1.90570 A24 1.93726 0.00000 0.00000 -0.00015 -0.00014 1.93713 A25 1.96955 -0.00008 0.00000 -0.00049 -0.00053 1.96903 A26 1.92413 0.00001 0.00000 -0.00113 -0.00112 1.92302 A27 1.88383 0.00004 0.00000 0.00174 0.00175 1.88558 A28 1.93711 0.00003 0.00000 0.00018 0.00020 1.93730 A29 1.90528 0.00003 0.00000 0.00027 0.00028 1.90557 A30 1.83839 -0.00002 0.00000 -0.00051 -0.00051 1.83787 A31 1.85125 -0.00007 0.00000 -0.00111 -0.00116 1.85009 A32 1.91610 0.00022 0.00000 0.00230 0.00230 1.91841 A33 1.91304 -0.00007 0.00000 -0.00021 -0.00020 1.91284 A34 1.87403 -0.00010 0.00000 -0.00111 -0.00115 1.87288 A35 1.92896 -0.00018 0.00000 -0.00140 -0.00140 1.92756 A36 1.91505 0.00038 0.00000 0.00328 0.00329 1.91834 A37 1.91586 -0.00023 0.00000 -0.00285 -0.00285 1.91302 A38 1.85244 -0.00013 0.00000 -0.00249 -0.00254 1.84991 A39 1.78824 -0.00014 0.00000 0.00032 0.00034 1.78858 A40 1.54401 0.00000 0.00000 -0.00127 -0.00127 1.54275 A41 1.86759 0.00006 0.00000 0.00020 0.00019 1.86778 A42 2.03371 0.00002 0.00000 0.00125 0.00126 2.03496 A43 1.90318 0.00001 0.00000 -0.00115 -0.00116 1.90203 A44 2.21810 0.00001 0.00000 0.00044 0.00045 2.21854 A45 1.79396 -0.00029 0.00000 -0.00497 -0.00497 1.78900 A46 1.86912 -0.00002 0.00000 0.00008 0.00007 1.86919 A47 1.54401 0.00002 0.00000 0.00153 0.00153 1.54554 A48 1.90114 0.00021 0.00000 0.00075 0.00073 1.90187 A49 2.03259 -0.00007 0.00000 0.00156 0.00157 2.03416 A50 2.21765 -0.00002 0.00000 -0.00075 -0.00075 2.21690 D1 -0.09357 0.00001 0.00000 0.00102 0.00102 -0.09255 D2 -2.80513 0.00000 0.00000 -0.00176 -0.00177 -2.80690 D3 1.74170 0.00000 0.00000 0.00137 0.00138 1.74307 D4 -2.98783 0.00001 0.00000 0.00110 0.00110 -2.98673 D5 0.58380 0.00000 0.00000 -0.00169 -0.00169 0.58211 D6 -1.15256 0.00001 0.00000 0.00145 0.00145 -1.15111 D7 0.00167 0.00001 0.00000 -0.00135 -0.00135 0.00032 D8 -2.89220 0.00000 0.00000 -0.00239 -0.00239 -2.89459 D9 2.89680 0.00001 0.00000 -0.00149 -0.00149 2.89532 D10 0.00294 0.00000 0.00000 -0.00253 -0.00253 0.00041 D11 -0.56065 0.00003 0.00000 0.01171 0.01171 -0.54893 D12 -2.73752 0.00004 0.00000 0.01270 0.01270 -2.72482 D13 1.54627 0.00004 0.00000 0.01293 0.01293 1.55920 D14 2.99856 0.00001 0.00000 0.00908 0.00907 3.00764 D15 0.82168 0.00002 0.00000 0.01006 0.01006 0.83175 D16 -1.17770 0.00002 0.00000 0.01030 0.01029 -1.16741 D17 1.20649 -0.00005 0.00000 0.00910 0.00910 1.21559 D18 -0.97039 -0.00004 0.00000 0.01009 0.01009 -0.96030 D19 -2.96977 -0.00004 0.00000 0.01032 0.01032 -2.95946 D20 -1.00770 0.00003 0.00000 0.00512 0.00513 -1.00258 D21 -3.04703 0.00002 0.00000 0.00411 0.00411 -3.04292 D22 0.99325 -0.00001 0.00000 0.00406 0.00406 0.99731 D23 1.10712 0.00000 0.00000 0.00447 0.00447 1.11160 D24 -0.93220 -0.00001 0.00000 0.00345 0.00345 -0.92874 D25 3.10808 -0.00004 0.00000 0.00340 0.00341 3.11148 D26 -3.12956 -0.00001 0.00000 0.00376 0.00378 -3.12578 D27 1.11431 -0.00002 0.00000 0.00275 0.00275 1.11706 D28 -1.12860 -0.00004 0.00000 0.00270 0.00271 -1.12590 D29 2.98755 -0.00001 0.00000 0.00083 0.00083 2.98838 D30 -0.58249 0.00001 0.00000 -0.00273 -0.00272 -0.58521 D31 1.14953 0.00004 0.00000 0.00181 0.00180 1.15133 D32 0.09445 -0.00002 0.00000 -0.00013 -0.00013 0.09432 D33 2.80760 0.00000 0.00000 -0.00369 -0.00368 2.80391 D34 -1.74357 0.00003 0.00000 0.00084 0.00084 -1.74273 D35 -1.56410 -0.00001 0.00000 0.01346 0.01347 -1.55063 D36 2.72014 0.00000 0.00000 0.01311 0.01311 2.73324 D37 0.54456 -0.00001 0.00000 0.01260 0.01260 0.55716 D38 1.16158 0.00000 0.00000 0.00981 0.00981 1.17139 D39 -0.83737 0.00001 0.00000 0.00946 0.00946 -0.82792 D40 -3.01295 0.00001 0.00000 0.00895 0.00895 -3.00400 D41 2.95415 0.00001 0.00000 0.01087 0.01088 2.96503 D42 0.95520 0.00001 0.00000 0.01052 0.01052 0.96572 D43 -1.22037 0.00001 0.00000 0.01001 0.01001 -1.21036 D44 1.00370 0.00006 0.00000 0.00220 0.00219 1.00589 D45 -0.99809 -0.00004 0.00000 0.00354 0.00354 -0.99455 D46 3.04235 -0.00003 0.00000 0.00376 0.00376 3.04610 D47 -1.11142 0.00010 0.00000 0.00267 0.00266 -1.10876 D48 -3.11321 0.00000 0.00000 0.00401 0.00400 -3.10920 D49 0.92723 0.00001 0.00000 0.00422 0.00422 0.93145 D50 3.12689 0.00011 0.00000 0.00129 0.00127 3.12817 D51 1.12510 0.00001 0.00000 0.00263 0.00262 1.12772 D52 -1.11764 0.00002 0.00000 0.00285 0.00284 -1.11481 D53 0.01083 0.00000 0.00000 -0.01587 -0.01587 -0.00505 D54 2.18061 -0.00003 0.00000 -0.01759 -0.01759 2.16302 D55 -2.08381 -0.00002 0.00000 -0.01794 -0.01793 -2.10174 D56 2.10801 0.00000 0.00000 -0.01732 -0.01733 2.09068 D57 -2.00539 -0.00003 0.00000 -0.01904 -0.01904 -2.02444 D58 0.01337 -0.00002 0.00000 -0.01939 -0.01939 -0.00601 D59 -2.15666 -0.00001 0.00000 -0.01693 -0.01693 -2.17359 D60 0.01312 -0.00003 0.00000 -0.01864 -0.01864 -0.00552 D61 2.03189 -0.00002 0.00000 -0.01899 -0.01899 2.01290 D62 1.81327 0.00029 0.00000 -0.01112 -0.01113 1.80214 D63 -2.34801 0.00016 0.00000 -0.01152 -0.01151 -2.35952 D64 -0.26774 -0.00022 0.00000 -0.01570 -0.01570 -0.28344 D65 2.14326 0.00010 0.00000 0.00930 0.00929 2.15255 D66 -2.48943 0.00003 0.00000 0.00834 0.00834 -2.48109 D67 0.16844 0.00010 0.00000 0.00937 0.00937 0.17781 D68 0.26583 0.00030 0.00000 0.01598 0.01597 0.28180 D69 -1.81585 -0.00012 0.00000 0.01203 0.01203 -1.80382 D70 2.34429 0.00002 0.00000 0.01349 0.01348 2.35777 D71 -2.14172 -0.00018 0.00000 -0.00830 -0.00829 -2.15001 D72 -0.16328 -0.00025 0.00000 -0.01026 -0.01025 -0.17354 D73 2.48831 -0.00004 0.00000 -0.00790 -0.00789 2.48042 D74 0.00299 0.00001 0.00000 -0.00458 -0.00458 -0.00159 D75 -1.92562 0.00025 0.00000 0.00077 0.00077 -1.92485 D76 1.77221 0.00001 0.00000 -0.00282 -0.00282 1.76939 D77 1.92521 -0.00013 0.00000 -0.00463 -0.00462 1.92058 D78 -0.00340 0.00012 0.00000 0.00072 0.00072 -0.00268 D79 -2.58876 -0.00012 0.00000 -0.00287 -0.00287 -2.59163 D80 -1.76517 -0.00005 0.00000 -0.00326 -0.00325 -1.76842 D81 2.58941 0.00019 0.00000 0.00209 0.00209 2.59150 D82 0.00405 -0.00004 0.00000 -0.00150 -0.00150 0.00255 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.032921 0.001800 NO RMS Displacement 0.006539 0.001200 NO Predicted change in Energy=-1.203771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784012 -0.704858 1.528680 2 1 0 0.320284 -1.244595 2.349524 3 6 0 1.106478 -1.366139 0.357571 4 1 0 0.969409 -2.444493 0.305935 5 6 0 0.782900 0.705801 1.527896 6 1 0 0.318617 1.245856 2.348220 7 6 0 1.103965 1.365776 0.355465 8 1 0 0.966757 2.444060 0.302763 9 6 0 2.115500 0.778308 -0.606494 10 1 0 3.110474 1.137944 -0.313441 11 1 0 1.950629 1.172639 -1.617308 12 6 0 2.114120 -0.778790 -0.608158 13 1 0 1.942968 -1.170870 -1.618889 14 1 0 3.110261 -1.140675 -0.321844 15 8 0 -1.783235 -1.143691 -0.100571 16 6 0 -2.578156 0.001269 0.175742 17 1 0 -3.476466 -0.000252 -0.467117 18 1 0 -2.864012 0.003356 1.231684 19 8 0 -1.783581 1.145562 -0.105517 20 6 0 -0.716025 -0.692761 -0.872545 21 1 0 -0.383182 -1.346078 -1.666643 22 6 0 -0.714715 0.691022 -0.874001 23 1 0 -0.382224 1.340672 -1.671380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086345 0.000000 3 C 1.383030 2.144936 0.000000 4 H 2.134434 2.457107 1.088257 0.000000 5 C 1.410660 2.166363 2.401520 3.384129 0.000000 6 H 2.166454 2.490452 3.377266 4.267685 1.086347 7 C 2.401319 3.377050 2.731917 3.812967 1.383202 8 H 3.384073 4.267708 3.813154 4.888555 2.134549 9 C 2.920891 4.006617 2.558554 3.540127 2.517280 10 H 3.493100 4.533545 3.276688 4.219199 2.999145 11 H 3.844897 4.923089 3.325377 4.212517 3.387306 12 C 2.518081 3.490373 1.514250 2.218219 2.922138 13 H 3.386375 4.287988 2.155050 2.504971 3.843164 14 H 3.004298 3.864063 2.127812 2.584047 3.499660 15 O 3.072099 3.230780 2.934250 3.071544 3.557749 16 C 3.692320 3.831247 3.934386 4.310907 3.690716 17 H 4.757242 4.888472 4.852745 5.132030 4.756131 18 H 3.727983 3.598151 4.290033 4.641562 3.725740 19 O 3.561908 4.020736 3.856881 4.542768 3.073801 20 C 2.831279 3.429313 2.299595 2.701493 3.156719 21 H 3.461732 4.078573 2.513350 2.631934 3.971780 22 C 3.157141 3.899865 3.010884 3.749663 2.830579 23 H 3.972994 4.831644 3.695903 4.479303 3.463516 6 7 8 9 10 6 H 0.000000 7 C 2.145281 0.000000 8 H 2.457574 1.088255 0.000000 9 C 3.489660 1.514492 2.218353 0.000000 10 H 3.858828 2.127303 2.584796 1.097811 0.000000 11 H 4.288851 2.155452 2.504235 1.097463 1.745426 12 C 4.007892 2.558935 3.540196 1.557099 2.180240 13 H 4.921081 3.322134 4.208736 2.203181 2.897910 14 H 4.540710 3.281199 4.223159 2.180153 2.278634 15 O 4.015506 3.852444 4.538402 4.376091 5.403661 16 C 3.828831 3.930928 4.306944 4.821420 5.821670 17 H 4.886876 4.850054 5.129289 5.647625 6.686320 18 H 3.594383 4.285883 4.636240 5.364233 6.274487 19 O 3.232664 2.932392 3.068737 3.948251 4.898475 20 C 3.898981 3.009643 3.748700 3.201931 4.278571 21 H 4.830090 3.695224 4.479514 3.446787 4.495236 22 C 3.429041 2.296623 2.699123 2.844169 3.891790 23 H 4.081342 2.513461 2.633336 2.772880 3.752870 11 12 13 14 15 11 H 0.000000 12 C 2.202995 0.000000 13 H 2.343522 1.097541 0.000000 14 H 2.893855 1.097831 1.745225 0.000000 15 O 4.648399 3.947173 4.023757 4.898498 0.000000 16 C 5.009693 4.820834 5.003516 5.823205 1.420979 17 H 5.670270 5.646296 5.662790 6.686302 2.075774 18 H 5.715308 5.364566 5.710659 6.278073 2.063661 19 O 4.028717 4.375825 4.641478 5.405864 2.289258 20 C 3.338477 2.843769 2.802830 3.891576 1.392200 21 H 3.434100 2.771050 2.333227 3.748975 2.110377 22 C 2.808650 3.198957 3.329381 4.276731 2.259668 23 H 2.339521 3.443006 3.423027 4.491745 3.256122 16 17 18 19 20 16 C 0.000000 17 H 1.104641 0.000000 18 H 1.093952 1.805834 0.000000 19 O 1.421219 2.075934 2.063995 0.000000 20 C 2.246802 2.874713 3.086456 2.259965 0.000000 21 H 3.166645 3.580296 4.046701 3.256763 1.080832 22 C 2.247250 2.875879 3.086466 1.392713 1.383785 23 H 3.166698 3.580873 4.046661 2.110401 2.210070 21 22 23 21 H 0.000000 22 C 2.210876 0.000000 23 H 2.686754 1.080929 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815143 0.707177 1.466119 2 1 0 -0.375985 1.248628 2.299255 3 6 0 -1.103441 1.366203 0.284874 4 1 0 -0.965475 2.444542 0.235359 5 6 0 -0.813277 -0.703481 1.467884 6 1 0 -0.372989 -1.241820 2.302442 7 6 0 -1.099452 -1.365710 0.287713 8 1 0 -0.960197 -2.444007 0.240985 9 6 0 -2.082623 -0.780519 -0.704563 10 1 0 -3.085582 -1.140204 -0.440197 11 1 0 -1.887951 -1.176542 -1.709399 12 6 0 -2.082001 0.776574 -0.708963 13 1 0 -1.881462 1.166964 -1.714933 14 1 0 -3.086304 1.138395 -0.452653 15 8 0 1.798588 1.144594 -0.087866 16 6 0 2.585650 0.000578 0.213699 17 1 0 3.502439 0.001475 -0.402522 18 1 0 2.840394 0.000520 1.277577 19 8 0 1.800265 -1.144663 -0.088718 20 6 0 0.754728 0.691692 -0.890023 21 1 0 0.444996 1.343415 -1.694711 22 6 0 0.754178 -0.692092 -0.889049 23 1 0 0.445570 -1.343339 -1.694682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534154 0.9990865 0.9275707 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1934103996 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 -0.000170 -0.000133 Ang= 0.03 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. 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) = -500.508381235 A.U. after 11 cycles NFock= 11 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 0.000035831 -0.000002811 0.000009240 2 1 0.000002771 -0.000003405 0.000000186 3 6 -0.000070546 -0.000045844 -0.000004689 4 1 0.000028065 -0.000004398 0.000026162 5 6 -0.000045619 0.000026287 -0.000025599 6 1 -0.000032037 -0.000008945 -0.000018562 7 6 0.000064481 -0.000028654 0.000043832 8 1 -0.000008963 0.000000054 0.000004047 9 6 -0.000059877 0.000032134 -0.000002468 10 1 0.000000884 0.000002350 -0.000013024 11 1 -0.000010811 0.000001423 -0.000008504 12 6 0.000040001 0.000014338 -0.000009342 13 1 0.000003195 0.000007658 0.000010339 14 1 -0.000010312 -0.000010344 0.000006494 15 8 -0.000024400 -0.000058702 0.000122990 16 6 -0.000048153 0.000105565 -0.000019820 17 1 0.000011518 0.000012221 -0.000023513 18 1 -0.000022276 0.000001506 0.000009172 19 8 0.000116606 -0.000125193 0.000153786 20 6 0.000104639 0.000060810 -0.000017870 21 1 -0.000004827 0.000026538 -0.000033793 22 6 -0.000090437 0.000001230 -0.000217477 23 1 0.000020268 -0.000003819 0.000008415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217477 RMS 0.000052385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120988 RMS 0.000023107 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 --- -0.03895 0.00056 0.00195 0.00290 0.00419 Eigenvalues --- 0.01336 0.01435 0.01494 0.01593 0.02275 Eigenvalues --- 0.02367 0.02509 0.02792 0.03172 0.03477 Eigenvalues --- 0.03554 0.03984 0.04262 0.04617 0.05129 Eigenvalues --- 0.05133 0.05420 0.07104 0.07149 0.07366 Eigenvalues --- 0.07436 0.07826 0.08406 0.09132 0.09375 Eigenvalues --- 0.09495 0.09987 0.10479 0.10867 0.11675 Eigenvalues --- 0.11714 0.12574 0.14477 0.18509 0.18932 Eigenvalues --- 0.23118 0.25301 0.25721 0.25739 0.28474 Eigenvalues --- 0.29165 0.29736 0.30244 0.31293 0.31682 Eigenvalues --- 0.31855 0.32536 0.33690 0.35080 0.35086 Eigenvalues --- 0.35789 0.35866 0.37189 0.38574 0.38887 Eigenvalues --- 0.41337 0.41460 0.43665 Eigenvectors required to have negative eigenvalues: R6 R11 D81 D79 D66 1 0.56569 0.55900 0.17392 -0.17274 -0.15575 D73 R24 D5 D30 D11 1 0.15427 -0.12415 -0.11905 0.11670 0.11402 RFO step: Lambda0=9.786038806D-09 Lambda=-4.99955998D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518230 RMS(Int)= 0.00002826 Iteration 2 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05289 0.00000 0.00000 -0.00004 -0.00004 2.05285 R2 2.61355 0.00000 0.00000 -0.00003 -0.00003 2.61352 R3 2.66576 0.00001 0.00000 0.00002 0.00001 2.66578 R4 2.05651 0.00000 0.00000 0.00002 0.00002 2.05653 R5 2.86152 0.00003 0.00000 0.00009 0.00009 2.86161 R6 4.34561 0.00000 0.00000 -0.00061 -0.00061 4.34500 R7 2.05290 0.00000 0.00000 -0.00006 -0.00006 2.05284 R8 2.61387 -0.00002 0.00000 -0.00014 -0.00014 2.61374 R9 2.05650 0.00000 0.00000 -0.00001 -0.00001 2.05649 R10 2.86197 -0.00003 0.00000 -0.00019 -0.00019 2.86179 R11 4.33999 -0.00004 0.00000 -0.00156 -0.00156 4.33843 R12 2.07456 0.00000 0.00000 0.00002 0.00002 2.07459 R13 2.07391 0.00001 0.00000 -0.00006 -0.00006 2.07385 R14 2.94249 0.00002 0.00000 0.00003 0.00003 2.94253 R15 2.07405 -0.00001 0.00000 0.00000 0.00000 2.07405 R16 2.07460 0.00000 0.00000 -0.00003 -0.00003 2.07457 R17 2.68526 0.00006 0.00000 0.00053 0.00053 2.68579 R18 2.63088 0.00012 0.00000 0.00103 0.00103 2.63190 R19 2.08747 0.00001 0.00000 0.00025 0.00025 2.08772 R20 2.06727 0.00001 0.00000 -0.00024 -0.00024 2.06703 R21 2.68571 -0.00006 0.00000 -0.00137 -0.00137 2.68435 R22 2.63185 -0.00003 0.00000 0.00119 0.00119 2.63304 R23 2.04248 0.00001 0.00000 0.00012 0.00012 2.04260 R24 2.61497 -0.00006 0.00000 0.00015 0.00014 2.61512 R25 2.04266 0.00000 0.00000 0.00003 0.00003 2.04269 A1 2.09647 -0.00001 0.00000 -0.00031 -0.00031 2.09616 A2 2.09084 0.00001 0.00000 -0.00010 -0.00010 2.09075 A3 2.06900 0.00000 0.00000 0.00016 0.00016 2.06917 A4 2.07670 -0.00001 0.00000 -0.00025 -0.00025 2.07645 A5 2.10567 0.00000 0.00000 0.00072 0.00071 2.10638 A6 1.69931 -0.00002 0.00000 -0.00124 -0.00124 1.69807 A7 2.02406 0.00001 0.00000 -0.00029 -0.00028 2.02378 A8 1.73651 0.00003 0.00000 0.00141 0.00141 1.73792 A9 1.64351 0.00000 0.00000 -0.00053 -0.00054 1.64297 A10 2.09099 -0.00001 0.00000 -0.00009 -0.00009 2.09090 A11 2.06852 0.00001 0.00000 -0.00007 -0.00007 2.06845 A12 2.09678 0.00000 0.00000 0.00010 0.00010 2.09687 A13 2.07664 -0.00001 0.00000 -0.00001 -0.00001 2.07663 A14 2.10405 0.00002 0.00000 -0.00030 -0.00030 2.10375 A15 1.70093 -0.00002 0.00000 -0.00045 -0.00045 1.70048 A16 2.02394 0.00000 0.00000 0.00032 0.00032 2.02427 A17 1.73690 0.00000 0.00000 -0.00071 -0.00071 1.73619 A18 1.64578 0.00000 0.00000 0.00114 0.00113 1.64691 A19 1.88463 0.00000 0.00000 -0.00026 -0.00026 1.88438 A20 1.92336 0.00000 0.00000 0.00020 0.00020 1.92356 A21 1.96924 0.00000 0.00000 0.00002 0.00002 1.96926 A22 1.83829 0.00000 0.00000 0.00015 0.00015 1.83844 A23 1.90570 0.00000 0.00000 -0.00003 -0.00003 1.90567 A24 1.93713 0.00000 0.00000 -0.00008 -0.00008 1.93705 A25 1.96903 0.00000 0.00000 0.00002 0.00001 1.96904 A26 1.92302 0.00000 0.00000 -0.00041 -0.00041 1.92261 A27 1.88558 -0.00001 0.00000 0.00030 0.00031 1.88589 A28 1.93730 0.00000 0.00000 -0.00004 -0.00004 1.93727 A29 1.90557 0.00001 0.00000 0.00026 0.00026 1.90583 A30 1.83787 0.00000 0.00000 -0.00013 -0.00013 1.83774 A31 1.85009 -0.00003 0.00000 -0.00210 -0.00216 1.84793 A32 1.91841 0.00003 0.00000 -0.00001 0.00000 1.91841 A33 1.91284 0.00000 0.00000 -0.00034 -0.00033 1.91251 A34 1.87288 -0.00003 0.00000 -0.00109 -0.00114 1.87174 A35 1.92756 0.00000 0.00000 0.00088 0.00088 1.92844 A36 1.91834 -0.00001 0.00000 -0.00022 -0.00021 1.91813 A37 1.91302 0.00001 0.00000 0.00072 0.00074 1.91375 A38 1.84991 0.00006 0.00000 -0.00143 -0.00149 1.84842 A39 1.78858 -0.00003 0.00000 -0.00089 -0.00089 1.78769 A40 1.54275 0.00003 0.00000 0.00037 0.00037 1.54311 A41 1.86778 0.00001 0.00000 -0.00005 -0.00006 1.86772 A42 2.03496 0.00003 0.00000 0.00112 0.00112 2.03609 A43 1.90203 0.00000 0.00000 -0.00055 -0.00057 1.90146 A44 2.21854 -0.00003 0.00000 -0.00024 -0.00024 2.21831 A45 1.78900 -0.00007 0.00000 -0.00350 -0.00349 1.78550 A46 1.86919 0.00001 0.00000 0.00020 0.00020 1.86939 A47 1.54554 0.00000 0.00000 0.00119 0.00119 1.54672 A48 1.90187 0.00000 0.00000 -0.00077 -0.00078 1.90109 A49 2.03416 0.00002 0.00000 0.00107 0.00107 2.03524 A50 2.21690 0.00001 0.00000 0.00070 0.00070 2.21760 D1 -0.09255 -0.00001 0.00000 -0.00126 -0.00126 -0.09381 D2 -2.80690 -0.00001 0.00000 -0.00167 -0.00167 -2.80857 D3 1.74307 0.00001 0.00000 -0.00043 -0.00043 1.74265 D4 -2.98673 0.00000 0.00000 -0.00016 -0.00016 -2.98689 D5 0.58211 0.00000 0.00000 -0.00056 -0.00057 0.58154 D6 -1.15111 0.00002 0.00000 0.00068 0.00068 -1.15043 D7 0.00032 -0.00001 0.00000 -0.00154 -0.00154 -0.00122 D8 -2.89459 -0.00001 0.00000 -0.00126 -0.00126 -2.89585 D9 2.89532 -0.00002 0.00000 -0.00267 -0.00267 2.89264 D10 0.00041 -0.00002 0.00000 -0.00240 -0.00240 -0.00198 D11 -0.54893 0.00000 0.00000 0.00536 0.00536 -0.54358 D12 -2.72482 0.00001 0.00000 0.00570 0.00571 -2.71912 D13 1.55920 0.00001 0.00000 0.00590 0.00590 1.56511 D14 3.00764 0.00001 0.00000 0.00496 0.00496 3.01260 D15 0.83175 0.00001 0.00000 0.00531 0.00531 0.83706 D16 -1.16741 0.00002 0.00000 0.00551 0.00551 -1.16190 D17 1.21559 -0.00002 0.00000 0.00370 0.00370 1.21929 D18 -0.96030 -0.00002 0.00000 0.00405 0.00405 -0.95625 D19 -2.95946 -0.00001 0.00000 0.00425 0.00424 -2.95521 D20 -1.00258 0.00003 0.00000 0.00469 0.00470 -0.99788 D21 -3.04292 -0.00001 0.00000 0.00353 0.00353 -3.03939 D22 0.99731 0.00001 0.00000 0.00366 0.00366 1.00097 D23 1.11160 0.00002 0.00000 0.00444 0.00445 1.11605 D24 -0.92874 -0.00001 0.00000 0.00328 0.00328 -0.92546 D25 3.11148 0.00000 0.00000 0.00342 0.00341 3.11490 D26 -3.12578 0.00003 0.00000 0.00427 0.00428 -3.12150 D27 1.11706 0.00000 0.00000 0.00311 0.00311 1.12017 D28 -1.12590 0.00002 0.00000 0.00324 0.00324 -1.12266 D29 2.98838 0.00000 0.00000 0.00044 0.00044 2.98882 D30 -0.58521 0.00002 0.00000 0.00056 0.00056 -0.58465 D31 1.15133 0.00002 0.00000 0.00156 0.00156 1.15289 D32 0.09432 0.00000 0.00000 0.00074 0.00074 0.09506 D33 2.80391 0.00002 0.00000 0.00086 0.00087 2.80478 D34 -1.74273 0.00002 0.00000 0.00186 0.00186 -1.74087 D35 -1.55063 -0.00002 0.00000 0.00449 0.00449 -1.54614 D36 2.73324 -0.00002 0.00000 0.00435 0.00435 2.73759 D37 0.55716 -0.00002 0.00000 0.00429 0.00429 0.56145 D38 1.17139 0.00000 0.00000 0.00454 0.00454 1.17593 D39 -0.82792 0.00000 0.00000 0.00439 0.00439 -0.82353 D40 -3.00400 0.00000 0.00000 0.00434 0.00434 -2.99966 D41 2.96503 0.00000 0.00000 0.00438 0.00438 2.96941 D42 0.96572 0.00000 0.00000 0.00424 0.00424 0.96996 D43 -1.21036 0.00000 0.00000 0.00418 0.00418 -1.20618 D44 1.00589 -0.00003 0.00000 0.00074 0.00074 1.00663 D45 -0.99455 0.00000 0.00000 0.00306 0.00306 -0.99149 D46 3.04610 -0.00001 0.00000 0.00182 0.00182 3.04793 D47 -1.10876 -0.00001 0.00000 0.00106 0.00105 -1.10771 D48 -3.10920 0.00002 0.00000 0.00337 0.00338 -3.10583 D49 0.93145 0.00000 0.00000 0.00214 0.00214 0.93359 D50 3.12817 -0.00001 0.00000 0.00059 0.00058 3.12875 D51 1.12772 0.00002 0.00000 0.00291 0.00291 1.13063 D52 -1.11481 0.00001 0.00000 0.00167 0.00167 -1.11314 D53 -0.00505 0.00001 0.00000 -0.00663 -0.00663 -0.01168 D54 2.16302 0.00000 0.00000 -0.00718 -0.00718 2.15584 D55 -2.10174 0.00001 0.00000 -0.00721 -0.00721 -2.10895 D56 2.09068 0.00001 0.00000 -0.00696 -0.00696 2.08372 D57 -2.02444 0.00000 0.00000 -0.00752 -0.00752 -2.03195 D58 -0.00601 0.00001 0.00000 -0.00754 -0.00754 -0.01355 D59 -2.17359 0.00000 0.00000 -0.00684 -0.00684 -2.18043 D60 -0.00552 0.00000 0.00000 -0.00740 -0.00740 -0.01292 D61 2.01290 0.00001 0.00000 -0.00742 -0.00742 2.00548 D62 1.80214 -0.00003 0.00000 -0.01855 -0.01855 1.78359 D63 -2.35952 -0.00001 0.00000 -0.01768 -0.01768 -2.37720 D64 -0.28344 -0.00001 0.00000 -0.01764 -0.01764 -0.30107 D65 2.15255 -0.00002 0.00000 0.01070 0.01069 2.16323 D66 -2.48109 0.00000 0.00000 0.01094 0.01094 -2.47015 D67 0.17781 -0.00002 0.00000 0.01139 0.01138 0.18919 D68 0.28180 0.00005 0.00000 0.01713 0.01713 0.29893 D69 -1.80382 0.00004 0.00000 0.01790 0.01791 -1.78591 D70 2.35777 0.00003 0.00000 0.01649 0.01648 2.37425 D71 -2.15001 -0.00003 0.00000 -0.00833 -0.00832 -2.15833 D72 -0.17354 -0.00006 0.00000 -0.01004 -0.01004 -0.18357 D73 2.48042 0.00000 0.00000 -0.00815 -0.00815 2.47227 D74 -0.00159 -0.00001 0.00000 -0.00393 -0.00393 -0.00552 D75 -1.92485 0.00007 0.00000 0.00035 0.00034 -1.92451 D76 1.76939 0.00001 0.00000 -0.00185 -0.00185 1.76753 D77 1.92058 -0.00004 0.00000 -0.00524 -0.00523 1.91535 D78 -0.00268 0.00004 0.00000 -0.00095 -0.00096 -0.00364 D79 -2.59163 -0.00002 0.00000 -0.00316 -0.00315 -2.59478 D80 -1.76842 -0.00004 0.00000 -0.00427 -0.00427 -1.77269 D81 2.59150 0.00004 0.00000 0.00002 0.00001 2.59151 D82 0.00255 -0.00002 0.00000 -0.00218 -0.00219 0.00037 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.029396 0.001800 NO RMS Displacement 0.005185 0.001200 NO Predicted change in Energy=-2.500906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787640 -0.705381 1.529057 2 1 0 0.325710 -1.245830 2.350419 3 6 0 1.109282 -1.366432 0.357609 4 1 0 0.974471 -2.445129 0.306966 5 6 0 0.783445 0.705280 1.527937 6 1 0 0.317347 1.244412 2.347797 7 6 0 1.103635 1.365557 0.355521 8 1 0 0.964505 2.443575 0.302573 9 6 0 2.116362 0.779314 -0.605773 10 1 0 3.111079 1.137033 -0.309474 11 1 0 1.954215 1.176251 -1.615975 12 6 0 2.113175 -0.777790 -0.611310 13 1 0 1.936361 -1.167112 -1.622133 14 1 0 3.110260 -1.141791 -0.331092 15 8 0 -1.781289 -1.142365 -0.088552 16 6 0 -2.579858 0.003634 0.174018 17 1 0 -3.469154 0.000874 -0.481475 18 1 0 -2.879568 0.008349 1.225972 19 8 0 -1.780669 1.145548 -0.100091 20 6 0 -0.716922 -0.694813 -0.867368 21 1 0 -0.387701 -1.350210 -1.661351 22 6 0 -0.714482 0.689037 -0.872264 23 1 0 -0.383064 1.337050 -1.671440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086323 0.000000 3 C 1.383016 2.144719 0.000000 4 H 2.134276 2.456605 1.088267 0.000000 5 C 1.410668 2.166293 2.401630 3.384130 0.000000 6 H 2.166380 2.490257 3.377057 4.267260 1.086316 7 C 2.401213 3.376999 2.731995 3.813183 1.383129 8 H 3.384002 4.267721 3.813153 4.888716 2.134472 9 C 2.920158 4.005835 2.558621 3.540345 2.516916 10 H 3.488991 4.528945 3.274068 4.216275 2.996727 11 H 3.846124 4.924509 3.327789 4.215684 3.387728 12 C 2.518623 3.490835 1.514300 2.218084 2.923022 13 H 3.385669 4.287373 2.154801 2.505990 3.841615 14 H 3.007520 3.867175 2.128071 2.582132 3.504530 15 O 3.067085 3.224706 2.933371 3.073734 3.550308 16 C 3.698497 3.839298 3.939612 4.318260 3.692859 17 H 4.760392 4.896416 4.851357 5.133261 4.755893 18 H 3.748291 3.620933 4.307551 4.660229 3.740930 19 O 3.560375 4.020015 3.856339 4.544167 3.069037 20 C 2.829606 3.427076 2.299274 2.702494 3.154179 21 H 3.460626 4.076046 2.513448 2.632229 3.970916 22 C 3.157074 3.900179 3.010591 3.750486 2.829313 23 H 3.973066 4.832078 3.694990 4.479047 3.463508 6 7 8 9 10 6 H 0.000000 7 C 2.145248 0.000000 8 H 2.457591 1.088248 0.000000 9 C 3.489463 1.514392 2.218474 0.000000 10 H 3.857144 2.127034 2.586393 1.097824 0.000000 11 H 4.288995 2.155487 2.503290 1.097433 1.745513 12 C 4.008817 2.558881 3.540030 1.557117 2.180243 13 H 4.919045 3.319482 4.205479 2.203171 2.900365 14 H 4.546513 3.284019 4.226185 2.180351 2.278926 15 O 4.004594 3.848332 4.533357 4.376305 5.401825 16 C 3.828661 3.931399 4.304921 4.823301 5.822810 17 H 4.887613 4.844927 5.122388 5.640869 6.679813 18 H 3.606467 4.297162 4.643263 5.376708 6.286443 19 O 3.225461 2.928343 3.063167 3.946732 4.896234 20 C 3.894559 3.009154 3.747724 3.204525 4.280244 21 H 4.827258 3.696924 4.480877 3.452455 4.500600 22 C 3.426647 2.295797 2.697711 2.844793 3.892602 23 H 4.080861 2.513893 2.633831 2.773778 3.755528 11 12 13 14 15 11 H 0.000000 12 C 2.202929 0.000000 13 H 2.343439 1.097542 0.000000 14 H 2.891484 1.097815 1.745127 0.000000 15 O 4.654351 3.946269 4.021617 4.897558 0.000000 16 C 5.013674 4.822025 4.999304 5.826198 1.421257 17 H 5.664056 5.637870 5.646670 6.679595 2.076120 18 H 5.727662 5.377834 5.717218 6.294864 2.063573 19 O 4.030907 4.372939 4.634795 5.404301 2.287942 20 C 3.346082 2.842868 2.798686 3.890334 1.392743 21 H 3.445233 2.772117 2.331593 3.748167 2.111630 22 C 2.812904 3.196142 3.321831 4.274746 2.259715 23 H 2.343461 3.439133 3.413648 4.488262 3.257002 16 17 18 19 20 16 C 0.000000 17 H 1.104774 0.000000 18 H 1.093826 1.806390 0.000000 19 O 1.420495 2.075263 2.063793 0.000000 20 C 2.245628 2.864904 3.090881 2.259912 0.000000 21 H 3.163389 3.565514 4.048669 3.256793 1.080898 22 C 2.245910 2.866095 3.090878 1.393344 1.383861 23 H 3.163797 3.567258 4.048823 2.111660 2.210534 21 22 23 21 H 0.000000 22 C 2.210876 0.000000 23 H 2.687283 1.080944 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816477 0.710640 1.464197 2 1 0 -0.378291 1.254828 2.296032 3 6 0 -1.105728 1.366698 0.281549 4 1 0 -0.970557 2.445326 0.230398 5 6 0 -0.810933 -0.700009 1.468834 6 1 0 -0.367528 -1.235393 2.303601 7 6 0 -1.097470 -1.365270 0.290542 8 1 0 -0.955901 -2.443343 0.245829 9 6 0 -2.083362 -0.783908 -0.701132 10 1 0 -3.085669 -1.141489 -0.431440 11 1 0 -1.892552 -1.184682 -1.704791 12 6 0 -2.081478 0.773164 -0.712802 13 1 0 -1.876724 1.158655 -1.719813 14 1 0 -3.086375 1.137230 -0.462137 15 8 0 1.796435 1.143888 -0.082411 16 6 0 2.588391 -0.000223 0.207048 17 1 0 3.495733 0.000866 -0.423234 18 1 0 2.858459 -0.000448 1.267009 19 8 0 1.798279 -1.144052 -0.084816 20 6 0 0.754768 0.692134 -0.888996 21 1 0 0.447351 1.344028 -1.694520 22 6 0 0.753761 -0.691727 -0.888427 23 1 0 0.445512 -1.343254 -1.693992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548047 0.9994037 0.9276763 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2717542678 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000930 -0.000160 -0.000203 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. 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) = -500.508382623 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000006684 0.000007042 0.000009106 2 1 0.000010413 -0.000001177 0.000006830 3 6 -0.000002811 -0.000003023 -0.000000699 4 1 -0.000004789 -0.000000623 -0.000001488 5 6 -0.000018880 -0.000011090 -0.000022611 6 1 0.000004136 -0.000002454 0.000002992 7 6 0.000012962 -0.000003119 0.000015691 8 1 0.000003985 0.000001090 0.000002576 9 6 -0.000004380 -0.000005404 0.000003747 10 1 0.000004137 0.000006329 -0.000019218 11 1 -0.000018032 -0.000006857 -0.000001361 12 6 0.000014570 0.000009132 -0.000001209 13 1 0.000014624 -0.000006413 -0.000005673 14 1 -0.000002641 0.000009143 0.000014551 15 8 -0.000075331 0.000109571 -0.000056921 16 6 0.000082635 -0.000211060 -0.000095159 17 1 -0.000015047 -0.000042799 0.000022811 18 1 0.000022484 0.000032661 -0.000008061 19 8 0.000226473 0.000155286 -0.000007934 20 6 -0.000025561 -0.000022898 0.000052158 21 1 0.000009657 -0.000004209 0.000009059 22 6 -0.000214738 -0.000001139 0.000084197 23 1 -0.000017184 -0.000007991 -0.000003385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226473 RMS 0.000056760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168515 RMS 0.000026680 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00107 0.00181 0.00254 0.00419 Eigenvalues --- 0.01336 0.01435 0.01493 0.01594 0.02276 Eigenvalues --- 0.02368 0.02509 0.02792 0.03171 0.03478 Eigenvalues --- 0.03555 0.03984 0.04262 0.04617 0.05129 Eigenvalues --- 0.05133 0.05420 0.07104 0.07147 0.07366 Eigenvalues --- 0.07435 0.07829 0.08406 0.09132 0.09371 Eigenvalues --- 0.09502 0.09998 0.10479 0.10869 0.11675 Eigenvalues --- 0.11713 0.12571 0.14477 0.18505 0.18930 Eigenvalues --- 0.23084 0.25300 0.25706 0.25730 0.28474 Eigenvalues --- 0.29116 0.29735 0.30243 0.31292 0.31682 Eigenvalues --- 0.31843 0.32538 0.33693 0.35079 0.35085 Eigenvalues --- 0.35789 0.35866 0.37185 0.38574 0.38888 Eigenvalues --- 0.41336 0.41450 0.43665 Eigenvectors required to have negative eigenvalues: R6 R11 D81 D79 D66 1 0.56668 0.55770 0.17410 -0.17285 -0.15544 D73 R24 D5 D30 D11 1 0.15361 -0.12414 -0.11950 0.11632 0.11491 RFO step: Lambda0=3.347366176D-09 Lambda=-1.63481896D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242726 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05285 0.00000 0.00000 0.00001 0.00001 2.05286 R2 2.61352 0.00001 0.00000 0.00011 0.00011 2.61363 R3 2.66578 -0.00001 0.00000 -0.00001 -0.00001 2.66576 R4 2.05653 0.00000 0.00000 0.00000 0.00000 2.05652 R5 2.86161 0.00001 0.00000 0.00010 0.00010 2.86171 R6 4.34500 0.00001 0.00000 -0.00195 -0.00195 4.34304 R7 2.05284 0.00000 0.00000 0.00001 0.00001 2.05285 R8 2.61374 0.00000 0.00000 -0.00005 -0.00005 2.61368 R9 2.05649 0.00000 0.00000 0.00001 0.00001 2.05650 R10 2.86179 0.00000 0.00000 -0.00007 -0.00007 2.86172 R11 4.33843 0.00000 0.00000 0.00249 0.00249 4.34092 R12 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 R13 2.07385 0.00000 0.00000 0.00005 0.00005 2.07390 R14 2.94253 -0.00001 0.00000 -0.00004 -0.00004 2.94248 R15 2.07405 0.00000 0.00000 -0.00004 -0.00004 2.07402 R16 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 R17 2.68579 -0.00016 0.00000 -0.00078 -0.00078 2.68500 R18 2.63190 -0.00009 0.00000 0.00007 0.00007 2.63198 R19 2.08772 0.00000 0.00000 -0.00008 -0.00008 2.08764 R20 2.06703 -0.00002 0.00000 0.00001 0.00001 2.06705 R21 2.68435 0.00011 0.00000 0.00091 0.00091 2.68526 R22 2.63304 -0.00017 0.00000 -0.00082 -0.00082 2.63222 R23 2.04260 0.00000 0.00000 0.00001 0.00001 2.04261 R24 2.61512 0.00002 0.00000 0.00004 0.00004 2.61516 R25 2.04269 -0.00001 0.00000 -0.00004 -0.00004 2.04265 A1 2.09616 0.00000 0.00000 0.00023 0.00023 2.09639 A2 2.09075 0.00000 0.00000 0.00009 0.00009 2.09084 A3 2.06917 0.00000 0.00000 -0.00022 -0.00022 2.06895 A4 2.07645 0.00000 0.00000 0.00008 0.00008 2.07654 A5 2.10638 0.00000 0.00000 -0.00071 -0.00071 2.10567 A6 1.69807 -0.00001 0.00000 0.00093 0.00093 1.69900 A7 2.02378 0.00000 0.00000 0.00006 0.00006 2.02385 A8 1.73792 0.00000 0.00000 -0.00052 -0.00052 1.73740 A9 1.64297 0.00001 0.00000 0.00091 0.00091 1.64388 A10 2.09090 0.00000 0.00000 -0.00005 -0.00005 2.09085 A11 2.06845 0.00000 0.00000 0.00021 0.00020 2.06865 A12 2.09687 0.00000 0.00000 -0.00014 -0.00014 2.09674 A13 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 A14 2.10375 0.00000 0.00000 0.00062 0.00061 2.10436 A15 1.70048 -0.00001 0.00000 -0.00061 -0.00061 1.69987 A16 2.02427 -0.00001 0.00000 -0.00010 -0.00010 2.02416 A17 1.73619 -0.00001 0.00000 0.00038 0.00038 1.73657 A18 1.64691 0.00001 0.00000 -0.00096 -0.00096 1.64595 A19 1.88438 0.00000 0.00000 0.00034 0.00034 1.88472 A20 1.92356 0.00000 0.00000 -0.00019 -0.00019 1.92338 A21 1.96926 0.00001 0.00000 -0.00004 -0.00005 1.96921 A22 1.83844 0.00000 0.00000 -0.00017 -0.00017 1.83827 A23 1.90567 0.00000 0.00000 -0.00001 -0.00001 1.90566 A24 1.93705 0.00000 0.00000 0.00007 0.00007 1.93712 A25 1.96904 0.00000 0.00000 0.00008 0.00008 1.96912 A26 1.92261 0.00000 0.00000 0.00021 0.00021 1.92282 A27 1.88589 0.00000 0.00000 -0.00037 -0.00037 1.88552 A28 1.93727 0.00000 0.00000 -0.00007 -0.00007 1.93720 A29 1.90583 0.00000 0.00000 -0.00005 -0.00005 1.90578 A30 1.83774 0.00000 0.00000 0.00018 0.00018 1.83792 A31 1.84793 -0.00002 0.00000 0.00053 0.00052 1.84845 A32 1.91841 -0.00003 0.00000 -0.00013 -0.00013 1.91828 A33 1.91251 -0.00001 0.00000 0.00051 0.00051 1.91302 A34 1.87174 0.00006 0.00000 0.00034 0.00034 1.87209 A35 1.92844 0.00000 0.00000 -0.00012 -0.00012 1.92832 A36 1.91813 0.00004 0.00000 0.00015 0.00015 1.91828 A37 1.91375 -0.00006 0.00000 -0.00074 -0.00074 1.91301 A38 1.84842 -0.00010 0.00000 -0.00012 -0.00012 1.84830 A39 1.78769 0.00000 0.00000 0.00007 0.00008 1.78777 A40 1.54311 0.00001 0.00000 0.00080 0.00081 1.54392 A41 1.86772 0.00000 0.00000 0.00054 0.00053 1.86826 A42 2.03609 0.00000 0.00000 -0.00048 -0.00048 2.03561 A43 1.90146 0.00000 0.00000 -0.00008 -0.00008 1.90137 A44 2.21831 0.00000 0.00000 -0.00024 -0.00024 2.21807 A45 1.78550 -0.00004 0.00000 0.00073 0.00073 1.78624 A46 1.86939 -0.00001 0.00000 -0.00058 -0.00058 1.86882 A47 1.54672 0.00001 0.00000 -0.00107 -0.00107 1.54565 A48 1.90109 0.00005 0.00000 0.00043 0.00043 1.90152 A49 2.03524 -0.00002 0.00000 0.00013 0.00013 2.03537 A50 2.21760 -0.00002 0.00000 0.00000 0.00000 2.21760 D1 -0.09381 0.00000 0.00000 -0.00004 -0.00004 -0.09385 D2 -2.80857 0.00001 0.00000 0.00142 0.00142 -2.80715 D3 1.74265 0.00000 0.00000 -0.00007 -0.00007 1.74258 D4 -2.98689 0.00000 0.00000 -0.00052 -0.00052 -2.98741 D5 0.58154 0.00000 0.00000 0.00095 0.00095 0.58249 D6 -1.15043 0.00000 0.00000 -0.00055 -0.00055 -1.15098 D7 -0.00122 0.00000 0.00000 0.00042 0.00042 -0.00080 D8 -2.89585 -0.00001 0.00000 0.00036 0.00036 -2.89549 D9 2.89264 0.00001 0.00000 0.00092 0.00092 2.89356 D10 -0.00198 0.00000 0.00000 0.00086 0.00086 -0.00113 D11 -0.54358 0.00000 0.00000 -0.00448 -0.00448 -0.54805 D12 -2.71912 0.00000 0.00000 -0.00461 -0.00461 -2.72373 D13 1.56511 -0.00001 0.00000 -0.00474 -0.00474 1.56037 D14 3.01260 0.00000 0.00000 -0.00307 -0.00307 3.00953 D15 0.83706 0.00000 0.00000 -0.00320 -0.00320 0.83386 D16 -1.16190 0.00000 0.00000 -0.00333 -0.00333 -1.16523 D17 1.21929 -0.00001 0.00000 -0.00296 -0.00296 1.21633 D18 -0.95625 -0.00001 0.00000 -0.00309 -0.00309 -0.95934 D19 -2.95521 -0.00001 0.00000 -0.00322 -0.00322 -2.95843 D20 -0.99788 0.00000 0.00000 -0.00283 -0.00283 -1.00070 D21 -3.03939 0.00000 0.00000 -0.00253 -0.00253 -3.04191 D22 1.00097 0.00000 0.00000 -0.00268 -0.00268 0.99829 D23 1.11605 0.00000 0.00000 -0.00262 -0.00262 1.11344 D24 -0.92546 0.00000 0.00000 -0.00231 -0.00231 -0.92777 D25 3.11490 0.00000 0.00000 -0.00247 -0.00247 3.11243 D26 -3.12150 0.00000 0.00000 -0.00243 -0.00243 -3.12394 D27 1.12017 0.00000 0.00000 -0.00213 -0.00213 1.11804 D28 -1.12266 0.00000 0.00000 -0.00229 -0.00229 -1.12494 D29 2.98882 0.00000 0.00000 -0.00061 -0.00061 2.98821 D30 -0.58465 0.00000 0.00000 0.00070 0.00070 -0.58394 D31 1.15289 0.00001 0.00000 -0.00068 -0.00068 1.15221 D32 0.09506 0.00000 0.00000 -0.00068 -0.00068 0.09438 D33 2.80478 0.00000 0.00000 0.00063 0.00063 2.80541 D34 -1.74087 0.00001 0.00000 -0.00075 -0.00075 -1.74162 D35 -1.54614 -0.00001 0.00000 -0.00444 -0.00444 -1.55058 D36 2.73759 -0.00001 0.00000 -0.00433 -0.00433 2.73326 D37 0.56145 -0.00001 0.00000 -0.00425 -0.00425 0.55720 D38 1.17593 0.00000 0.00000 -0.00315 -0.00315 1.17278 D39 -0.82353 0.00000 0.00000 -0.00304 -0.00304 -0.82657 D40 -2.99966 0.00000 0.00000 -0.00296 -0.00296 -3.00262 D41 2.96941 -0.00001 0.00000 -0.00324 -0.00324 2.96617 D42 0.96996 -0.00001 0.00000 -0.00313 -0.00313 0.96682 D43 -1.20618 -0.00001 0.00000 -0.00305 -0.00305 -1.20923 D44 1.00663 0.00003 0.00000 -0.00201 -0.00201 1.00462 D45 -0.99149 -0.00001 0.00000 -0.00258 -0.00258 -0.99407 D46 3.04793 0.00000 0.00000 -0.00206 -0.00206 3.04587 D47 -1.10771 0.00002 0.00000 -0.00194 -0.00194 -1.10964 D48 -3.10583 -0.00001 0.00000 -0.00251 -0.00251 -3.10834 D49 0.93359 0.00000 0.00000 -0.00199 -0.00199 0.93160 D50 3.12875 0.00003 0.00000 -0.00168 -0.00168 3.12707 D51 1.13063 -0.00001 0.00000 -0.00225 -0.00225 1.12838 D52 -1.11314 0.00001 0.00000 -0.00173 -0.00173 -1.11487 D53 -0.01168 0.00001 0.00000 0.00567 0.00567 -0.00601 D54 2.15584 0.00001 0.00000 0.00596 0.00596 2.16180 D55 -2.10895 0.00001 0.00000 0.00611 0.00611 -2.10283 D56 2.08372 0.00001 0.00000 0.00607 0.00607 2.08978 D57 -2.03195 0.00001 0.00000 0.00636 0.00636 -2.02560 D58 -0.01355 0.00001 0.00000 0.00651 0.00651 -0.00704 D59 -2.18043 0.00001 0.00000 0.00589 0.00589 -2.17454 D60 -0.01292 0.00001 0.00000 0.00618 0.00618 -0.00674 D61 2.00548 0.00001 0.00000 0.00634 0.00634 2.01182 D62 1.78359 0.00005 0.00000 0.00404 0.00404 1.78763 D63 -2.37720 0.00003 0.00000 0.00414 0.00414 -2.37306 D64 -0.30107 -0.00001 0.00000 0.00373 0.00373 -0.29734 D65 2.16323 -0.00001 0.00000 -0.00322 -0.00322 2.16001 D66 -2.47015 -0.00001 0.00000 -0.00238 -0.00238 -2.47254 D67 0.18919 -0.00001 0.00000 -0.00383 -0.00383 0.18536 D68 0.29893 0.00002 0.00000 -0.00224 -0.00224 0.29669 D69 -1.78591 0.00000 0.00000 -0.00237 -0.00237 -1.78828 D70 2.37425 0.00002 0.00000 -0.00184 -0.00184 2.37241 D71 -2.15833 -0.00001 0.00000 0.00002 0.00002 -2.15831 D72 -0.18357 -0.00002 0.00000 -0.00012 -0.00012 -0.18370 D73 2.47227 0.00000 0.00000 0.00083 0.00083 2.47310 D74 -0.00552 0.00001 0.00000 0.00305 0.00305 -0.00247 D75 -1.92451 0.00003 0.00000 0.00230 0.00229 -1.92221 D76 1.76753 0.00001 0.00000 0.00114 0.00114 1.76868 D77 1.91535 0.00000 0.00000 0.00336 0.00336 1.91871 D78 -0.00364 0.00003 0.00000 0.00260 0.00260 -0.00104 D79 -2.59478 0.00001 0.00000 0.00145 0.00145 -2.59334 D80 -1.77269 0.00000 0.00000 0.00164 0.00164 -1.77105 D81 2.59151 0.00002 0.00000 0.00088 0.00088 2.59239 D82 0.00037 0.00000 0.00000 -0.00027 -0.00027 0.00010 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011202 0.001800 NO RMS Displacement 0.002428 0.001200 NO Predicted change in Energy=-8.157266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786130 -0.704884 1.528967 2 1 0 0.323310 -1.244761 2.350210 3 6 0 1.107343 -1.366080 0.357415 4 1 0 0.971334 -2.444608 0.306417 5 6 0 0.784263 0.705776 1.528022 6 1 0 0.319365 1.245532 2.348163 7 6 0 1.105108 1.365905 0.355735 8 1 0 0.967142 2.444085 0.302986 9 6 0 2.115762 0.778652 -0.607066 10 1 0 3.111098 1.137689 -0.314456 11 1 0 1.950444 1.173592 -1.617568 12 6 0 2.113753 -0.778438 -0.609580 13 1 0 1.940609 -1.169784 -1.620235 14 1 0 3.110138 -1.141094 -0.325165 15 8 0 -1.781832 -1.143336 -0.093091 16 6 0 -2.579532 0.001662 0.174204 17 1 0 -3.470383 0.000369 -0.479110 18 1 0 -2.876815 0.004315 1.226861 19 8 0 -1.781011 1.144940 -0.098662 20 6 0 -0.716246 -0.693556 -0.869018 21 1 0 -0.385989 -1.347163 -1.664055 22 6 0 -0.715235 0.690325 -0.871738 23 1 0 -0.383979 1.339924 -1.669666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086329 0.000000 3 C 1.383073 2.144914 0.000000 4 H 2.134377 2.456961 1.088265 0.000000 5 C 1.410662 2.166348 2.401518 3.384115 0.000000 6 H 2.166350 2.490296 3.377055 4.267425 1.086322 7 C 2.401331 3.377087 2.731987 3.813179 1.383102 8 H 3.384052 4.267697 3.813133 4.888696 2.134451 9 C 2.920862 4.006565 2.558712 3.540278 2.517300 10 H 3.492672 4.533020 3.276477 4.218640 2.999239 11 H 3.845124 4.923338 3.325855 4.213281 3.387265 12 C 2.518208 3.490487 1.514352 2.218173 2.922290 13 H 3.386211 4.287857 2.154987 2.505326 3.842706 14 H 3.004845 3.864555 2.127845 2.583123 3.500703 15 O 3.068834 3.226706 2.932559 3.071293 3.554162 16 C 3.696251 3.836022 3.936665 4.313973 3.693740 17 H 4.758955 4.893619 4.850003 5.130673 4.756909 18 H 3.743180 3.614263 4.302026 4.653245 3.739818 19 O 3.558263 4.016941 3.854324 4.541403 3.069136 20 C 2.829769 3.427526 2.298239 2.701066 3.155227 21 H 3.461469 4.077734 2.513313 2.632389 3.971574 22 C 3.156595 3.899241 3.010218 3.749716 2.829767 23 H 3.972612 4.831175 3.695343 4.479337 3.462967 6 7 8 9 10 6 H 0.000000 7 C 2.145146 0.000000 8 H 2.457416 1.088251 0.000000 9 C 3.489755 1.514355 2.218375 0.000000 10 H 3.859396 2.127260 2.585430 1.097826 0.000000 11 H 4.288661 2.155342 2.503909 1.097462 1.745425 12 C 4.008057 2.558790 3.540078 1.557094 2.180216 13 H 4.920403 3.321482 4.207906 2.203088 2.898196 14 H 4.542144 3.281587 4.223803 2.180293 2.278808 15 O 4.010167 3.851254 4.536886 4.376008 5.403040 16 C 3.831045 3.933278 4.308238 4.822849 5.823453 17 H 4.889385 4.847346 5.125920 5.641552 6.681055 18 H 3.607423 4.297499 4.645647 5.374821 6.286119 19 O 3.226244 2.930014 3.066178 3.946831 4.896871 20 C 3.896511 3.009772 3.748624 3.202543 4.278967 21 H 4.828817 3.696438 4.480377 3.448923 4.497279 22 C 3.427303 2.297117 2.699267 2.844714 3.892496 23 H 4.080018 2.514021 2.633639 2.773599 3.754072 11 12 13 14 15 11 H 0.000000 12 C 2.202983 0.000000 13 H 2.343398 1.097522 0.000000 14 H 2.893608 1.097813 1.745230 0.000000 15 O 4.649954 3.946580 4.023610 4.897473 0.000000 16 C 5.010443 4.821804 5.002397 5.824740 1.420842 17 H 5.661969 5.639693 5.652456 6.680561 2.075638 18 H 5.723671 5.375034 5.717696 6.290020 2.063580 19 O 4.028852 4.373741 4.639352 5.403757 2.288283 20 C 3.340329 2.843133 2.801785 3.890666 1.392781 21 H 3.437336 2.772017 2.333762 3.749400 2.111362 22 C 2.809921 3.198307 3.327727 4.276251 2.259698 23 H 2.340921 3.442370 3.421227 4.491324 3.256710 16 17 18 19 20 16 C 0.000000 17 H 1.104734 0.000000 18 H 1.093833 1.806288 0.000000 19 O 1.420977 2.075756 2.063692 0.000000 20 C 2.245768 2.866850 3.089950 2.259920 0.000000 21 H 3.163883 3.568392 4.048222 3.256857 1.080905 22 C 2.245852 2.867234 3.089847 1.392910 1.383884 23 H 3.164056 3.568994 4.048203 2.111342 2.210538 21 22 23 21 H 0.000000 22 C 2.210775 0.000000 23 H 2.687093 1.080925 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815091 0.707135 1.465869 2 1 0 -0.375922 1.248569 2.298990 3 6 0 -1.103219 1.366246 0.284579 4 1 0 -0.966211 2.444743 0.235646 5 6 0 -0.812687 -0.703524 1.467344 6 1 0 -0.371018 -1.241722 2.301231 7 6 0 -1.099947 -1.365737 0.287545 8 1 0 -0.960151 -2.443947 0.240534 9 6 0 -2.083127 -0.780503 -0.704489 10 1 0 -3.086224 -1.139460 -0.439596 11 1 0 -1.889100 -1.177059 -1.709237 12 6 0 -2.081612 0.776582 -0.709557 13 1 0 -1.880043 1.166314 -1.715555 14 1 0 -3.085787 1.139302 -0.454096 15 8 0 1.797642 1.143936 -0.083510 16 6 0 2.587862 -0.000288 0.208200 17 1 0 3.496866 0.000281 -0.419611 18 1 0 2.855200 -0.001065 1.268861 19 8 0 1.797808 -1.144347 -0.085264 20 6 0 0.754632 0.692426 -0.888562 21 1 0 0.446798 1.344572 -1.693732 22 6 0 0.754201 -0.691458 -0.888988 23 1 0 0.445922 -1.342520 -1.694891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545294 0.9993461 0.9276474 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2583160440 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001011 0.000047 0.000278 Ang= -0.12 deg. 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) = -500.508383605 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003032 -0.000002678 -0.000002583 2 1 -0.000001741 0.000001779 -0.000001908 3 6 0.000000938 0.000002896 0.000003903 4 1 -0.000001618 0.000000039 0.000004728 5 6 -0.000011729 -0.000000519 -0.000013121 6 1 -0.000000450 0.000000072 -0.000000645 7 6 0.000001374 -0.000000914 0.000018633 8 1 0.000004524 0.000001591 0.000005838 9 6 -0.000001351 0.000001633 0.000000207 10 1 0.000000552 0.000006440 -0.000013540 11 1 -0.000012679 -0.000003462 -0.000000455 12 6 -0.000001186 -0.000008503 -0.000003286 13 1 0.000009501 -0.000003948 -0.000002021 14 1 -0.000002607 0.000001875 0.000007373 15 8 0.000071439 -0.000033520 0.000015826 16 6 0.000011075 0.000061361 -0.000032513 17 1 -0.000017451 0.000006178 0.000007858 18 1 0.000000927 -0.000002940 0.000000820 19 8 0.000016354 -0.000047124 0.000021363 20 6 -0.000055147 0.000032233 -0.000002023 21 1 -0.000000794 0.000006892 -0.000003071 22 6 -0.000018721 -0.000019509 -0.000012964 23 1 0.000005758 0.000000129 0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071439 RMS 0.000017578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041663 RMS 0.000008405 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00026 0.00165 0.00251 0.00438 Eigenvalues --- 0.01336 0.01436 0.01492 0.01595 0.02276 Eigenvalues --- 0.02374 0.02509 0.02792 0.03171 0.03475 Eigenvalues --- 0.03556 0.03984 0.04262 0.04617 0.05129 Eigenvalues --- 0.05132 0.05420 0.07103 0.07141 0.07366 Eigenvalues --- 0.07431 0.07830 0.08406 0.09131 0.09370 Eigenvalues --- 0.09510 0.10008 0.10479 0.10871 0.11675 Eigenvalues --- 0.11713 0.12573 0.14477 0.18505 0.18929 Eigenvalues --- 0.23070 0.25299 0.25714 0.25737 0.28474 Eigenvalues --- 0.29126 0.29735 0.30243 0.31292 0.31683 Eigenvalues --- 0.31840 0.32539 0.33696 0.35079 0.35085 Eigenvalues --- 0.35789 0.35867 0.37204 0.38574 0.38892 Eigenvalues --- 0.41336 0.41449 0.43664 Eigenvectors required to have negative eigenvalues: R6 R11 D81 D79 D66 1 0.56578 0.55866 0.17483 -0.17229 -0.15540 D73 R24 D5 D30 D11 1 0.15258 -0.12415 -0.11907 0.11679 0.11267 RFO step: Lambda0=5.593103383D-09 Lambda=-1.75797921D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00653834 RMS(Int)= 0.00002717 Iteration 2 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05286 0.00000 0.00000 0.00000 0.00000 2.05286 R2 2.61363 -0.00001 0.00000 -0.00018 -0.00018 2.61344 R3 2.66576 0.00000 0.00000 -0.00007 -0.00007 2.66569 R4 2.05652 0.00000 0.00000 -0.00006 -0.00006 2.05646 R5 2.86171 0.00000 0.00000 -0.00012 -0.00012 2.86159 R6 4.34304 0.00000 0.00000 0.00008 0.00008 4.34312 R7 2.05285 0.00000 0.00000 -0.00001 -0.00001 2.05284 R8 2.61368 -0.00001 0.00000 0.00017 0.00017 2.61385 R9 2.05650 0.00000 0.00000 0.00007 0.00007 2.05656 R10 2.86172 0.00000 0.00000 0.00014 0.00014 2.86186 R11 4.34092 -0.00001 0.00000 -0.00086 -0.00086 4.34006 R12 2.07459 0.00000 0.00000 -0.00008 -0.00008 2.07451 R13 2.07390 0.00000 0.00000 0.00017 0.00017 2.07408 R14 2.94248 0.00001 0.00000 0.00006 0.00007 2.94255 R15 2.07402 0.00000 0.00000 -0.00017 -0.00017 2.07385 R16 2.07457 0.00000 0.00000 0.00007 0.00007 2.07464 R17 2.68500 0.00003 0.00000 0.00108 0.00109 2.68609 R18 2.63198 -0.00003 0.00000 -0.00034 -0.00034 2.63163 R19 2.08764 0.00001 0.00000 0.00012 0.00012 2.08777 R20 2.06705 0.00000 0.00000 -0.00005 -0.00005 2.06700 R21 2.68526 -0.00004 0.00000 -0.00124 -0.00124 2.68402 R22 2.63222 -0.00003 0.00000 0.00026 0.00026 2.63247 R23 2.04261 0.00000 0.00000 -0.00001 -0.00001 2.04261 R24 2.61516 -0.00003 0.00000 -0.00006 -0.00007 2.61509 R25 2.04265 0.00000 0.00000 0.00004 0.00004 2.04269 A1 2.09639 0.00000 0.00000 0.00044 0.00044 2.09683 A2 2.09084 0.00000 0.00000 -0.00005 -0.00004 2.09079 A3 2.06895 0.00000 0.00000 -0.00019 -0.00020 2.06875 A4 2.07654 0.00000 0.00000 0.00021 0.00021 2.07675 A5 2.10567 0.00000 0.00000 -0.00161 -0.00162 2.10404 A6 1.69900 -0.00001 0.00000 0.00040 0.00041 1.69941 A7 2.02385 0.00000 0.00000 0.00068 0.00069 2.02454 A8 1.73740 0.00000 0.00000 -0.00136 -0.00136 1.73604 A9 1.64388 0.00000 0.00000 0.00265 0.00264 1.64652 A10 2.09085 0.00000 0.00000 0.00008 0.00008 2.09093 A11 2.06865 0.00000 0.00000 0.00017 0.00017 2.06882 A12 2.09674 0.00000 0.00000 -0.00042 -0.00042 2.09632 A13 2.07663 0.00000 0.00000 -0.00036 -0.00036 2.07628 A14 2.10436 0.00000 0.00000 0.00168 0.00167 2.10603 A15 1.69987 -0.00001 0.00000 -0.00055 -0.00054 1.69932 A16 2.02416 0.00000 0.00000 -0.00066 -0.00065 2.02352 A17 1.73657 0.00000 0.00000 0.00143 0.00143 1.73800 A18 1.64595 0.00000 0.00000 -0.00244 -0.00245 1.64350 A19 1.88472 0.00000 0.00000 0.00119 0.00120 1.88593 A20 1.92338 0.00000 0.00000 -0.00092 -0.00091 1.92247 A21 1.96921 0.00000 0.00000 -0.00017 -0.00021 1.96900 A22 1.83827 0.00000 0.00000 -0.00044 -0.00044 1.83783 A23 1.90566 0.00000 0.00000 0.00028 0.00029 1.90595 A24 1.93712 0.00000 0.00000 0.00009 0.00010 1.93722 A25 1.96912 0.00000 0.00000 0.00015 0.00011 1.96923 A26 1.92282 0.00000 0.00000 0.00086 0.00087 1.92369 A27 1.88552 0.00000 0.00000 -0.00114 -0.00113 1.88439 A28 1.93720 0.00000 0.00000 -0.00008 -0.00007 1.93713 A29 1.90578 0.00000 0.00000 -0.00022 -0.00021 1.90557 A30 1.83792 0.00000 0.00000 0.00041 0.00040 1.83833 A31 1.84845 -0.00002 0.00000 -0.00090 -0.00091 1.84754 A32 1.91828 0.00002 0.00000 0.00033 0.00033 1.91861 A33 1.91302 -0.00001 0.00000 -0.00071 -0.00071 1.91231 A34 1.87209 0.00000 0.00000 -0.00024 -0.00024 1.87185 A35 1.92832 -0.00001 0.00000 -0.00016 -0.00016 1.92816 A36 1.91828 0.00001 0.00000 0.00013 0.00013 1.91842 A37 1.91301 0.00000 0.00000 0.00064 0.00064 1.91366 A38 1.84830 0.00000 0.00000 0.00023 0.00022 1.84852 A39 1.78777 -0.00002 0.00000 -0.00311 -0.00311 1.78466 A40 1.54392 0.00001 0.00000 0.00132 0.00133 1.54525 A41 1.86826 0.00000 0.00000 -0.00013 -0.00014 1.86812 A42 2.03561 0.00000 0.00000 0.00030 0.00031 2.03591 A43 1.90137 0.00001 0.00000 0.00063 0.00063 1.90200 A44 2.21807 -0.00001 0.00000 -0.00011 -0.00011 2.21796 A45 1.78624 -0.00002 0.00000 0.00245 0.00246 1.78869 A46 1.86882 0.00001 0.00000 0.00019 0.00018 1.86899 A47 1.54565 0.00000 0.00000 -0.00116 -0.00116 1.54450 A48 1.90152 0.00000 0.00000 -0.00080 -0.00079 1.90073 A49 2.03537 0.00000 0.00000 0.00007 0.00007 2.03544 A50 2.21760 0.00000 0.00000 0.00012 0.00012 2.21772 D1 -0.09385 0.00000 0.00000 0.00041 0.00041 -0.09345 D2 -2.80715 0.00000 0.00000 0.00213 0.00213 -2.80502 D3 1.74258 0.00000 0.00000 -0.00089 -0.00088 1.74169 D4 -2.98741 0.00000 0.00000 -0.00050 -0.00051 -2.98791 D5 0.58249 0.00000 0.00000 0.00122 0.00121 0.58370 D6 -1.15098 0.00000 0.00000 -0.00180 -0.00180 -1.15277 D7 -0.00080 0.00000 0.00000 0.00242 0.00242 0.00162 D8 -2.89549 0.00000 0.00000 0.00324 0.00324 -2.89224 D9 2.89356 0.00000 0.00000 0.00341 0.00341 2.89697 D10 -0.00113 0.00000 0.00000 0.00423 0.00423 0.00310 D11 -0.54805 0.00000 0.00000 -0.01230 -0.01230 -0.56035 D12 -2.72373 0.00000 0.00000 -0.01296 -0.01296 -2.73669 D13 1.56037 0.00000 0.00000 -0.01327 -0.01327 1.54710 D14 3.00953 0.00000 0.00000 -0.01054 -0.01054 2.99899 D15 0.83386 0.00000 0.00000 -0.01120 -0.01120 0.82266 D16 -1.16523 0.00000 0.00000 -0.01150 -0.01151 -1.17674 D17 1.21633 -0.00001 0.00000 -0.01049 -0.01050 1.20584 D18 -0.95934 -0.00001 0.00000 -0.01115 -0.01115 -0.97050 D19 -2.95843 -0.00001 0.00000 -0.01146 -0.01146 -2.96989 D20 -1.00070 0.00000 0.00000 -0.00487 -0.00487 -1.00558 D21 -3.04191 0.00000 0.00000 -0.00524 -0.00524 -3.04715 D22 0.99829 0.00000 0.00000 -0.00559 -0.00558 0.99270 D23 1.11344 0.00000 0.00000 -0.00489 -0.00488 1.10855 D24 -0.92777 0.00000 0.00000 -0.00525 -0.00525 -0.93303 D25 3.11243 0.00000 0.00000 -0.00560 -0.00559 3.10683 D26 -3.12394 0.00000 0.00000 -0.00382 -0.00381 -3.12774 D27 1.11804 0.00000 0.00000 -0.00418 -0.00417 1.11387 D28 -1.12494 0.00000 0.00000 -0.00453 -0.00451 -1.12946 D29 2.98821 0.00000 0.00000 -0.00050 -0.00050 2.98772 D30 -0.58394 0.00000 0.00000 0.00109 0.00110 -0.58285 D31 1.15221 0.00000 0.00000 -0.00175 -0.00175 1.15046 D32 0.09438 0.00000 0.00000 0.00025 0.00026 0.09464 D33 2.80541 0.00000 0.00000 0.00184 0.00185 2.80726 D34 -1.74162 0.00000 0.00000 -0.00100 -0.00100 -1.74263 D35 -1.55058 -0.00001 0.00000 -0.01325 -0.01325 -1.56383 D36 2.73326 -0.00001 0.00000 -0.01291 -0.01292 2.72034 D37 0.55720 -0.00001 0.00000 -0.01220 -0.01220 0.54500 D38 1.17278 0.00000 0.00000 -0.01166 -0.01166 1.16112 D39 -0.82657 0.00000 0.00000 -0.01132 -0.01132 -0.83789 D40 -3.00262 0.00000 0.00000 -0.01061 -0.01061 -3.01323 D41 2.96617 0.00000 0.00000 -0.01143 -0.01142 2.95475 D42 0.96682 0.00000 0.00000 -0.01109 -0.01109 0.95574 D43 -1.20923 0.00000 0.00000 -0.01038 -0.01037 -1.21961 D44 1.00462 -0.00001 0.00000 -0.00540 -0.00540 0.99922 D45 -0.99407 0.00000 0.00000 -0.00566 -0.00566 -0.99973 D46 3.04587 0.00000 0.00000 -0.00540 -0.00540 3.04047 D47 -1.10964 0.00000 0.00000 -0.00524 -0.00524 -1.11489 D48 -3.10834 0.00000 0.00000 -0.00550 -0.00550 -3.11384 D49 0.93160 0.00000 0.00000 -0.00524 -0.00524 0.92636 D50 3.12707 0.00000 0.00000 -0.00425 -0.00426 3.12281 D51 1.12838 0.00000 0.00000 -0.00451 -0.00453 1.12385 D52 -1.11487 0.00000 0.00000 -0.00425 -0.00426 -1.11913 D53 -0.00601 0.00000 0.00000 0.01643 0.01643 0.01042 D54 2.16180 0.00000 0.00000 0.01761 0.01761 2.17940 D55 -2.10283 0.00000 0.00000 0.01793 0.01793 -2.08490 D56 2.08978 0.00000 0.00000 0.01801 0.01801 2.10779 D57 -2.02560 0.00000 0.00000 0.01919 0.01919 -2.00641 D58 -0.00704 0.00001 0.00000 0.01951 0.01951 0.01247 D59 -2.17454 0.00001 0.00000 0.01770 0.01770 -2.15683 D60 -0.00674 0.00001 0.00000 0.01888 0.01888 0.01215 D61 2.01182 0.00001 0.00000 0.01920 0.01921 2.03103 D62 1.78763 0.00000 0.00000 -0.00251 -0.00251 1.78512 D63 -2.37306 0.00000 0.00000 -0.00296 -0.00296 -2.37602 D64 -0.29734 -0.00001 0.00000 -0.00272 -0.00272 -0.30006 D65 2.16001 0.00000 0.00000 -0.00016 -0.00017 2.15984 D66 -2.47254 0.00000 0.00000 -0.00018 -0.00018 -2.47272 D67 0.18536 0.00001 0.00000 0.00120 0.00120 0.18657 D68 0.29669 0.00001 0.00000 0.00329 0.00329 0.29998 D69 -1.78828 -0.00001 0.00000 0.00296 0.00296 -1.78532 D70 2.37241 0.00000 0.00000 0.00266 0.00266 2.37507 D71 -2.15831 -0.00001 0.00000 -0.00356 -0.00355 -2.16186 D72 -0.18370 -0.00001 0.00000 -0.00251 -0.00251 -0.18621 D73 2.47310 0.00000 0.00000 -0.00352 -0.00352 2.46958 D74 -0.00247 0.00000 0.00000 0.00659 0.00659 0.00413 D75 -1.92221 0.00002 0.00000 0.00405 0.00404 -1.91817 D76 1.76868 0.00001 0.00000 0.00526 0.00525 1.77393 D77 1.91871 -0.00002 0.00000 0.00324 0.00324 1.92194 D78 -0.00104 0.00000 0.00000 0.00069 0.00069 -0.00035 D79 -2.59334 -0.00002 0.00000 0.00190 0.00190 -2.59144 D80 -1.77105 -0.00001 0.00000 0.00499 0.00499 -1.76606 D81 2.59239 0.00001 0.00000 0.00244 0.00244 2.59483 D82 0.00010 0.00000 0.00000 0.00365 0.00365 0.00374 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.032119 0.001800 NO RMS Displacement 0.006538 0.001200 NO Predicted change in Energy=-8.816669D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783794 -0.704822 1.528569 2 1 0 0.318139 -1.243408 2.349055 3 6 0 1.104699 -1.366204 0.357154 4 1 0 0.965229 -2.444200 0.304934 5 6 0 0.787352 0.705798 1.528545 6 1 0 0.325794 1.246872 2.349694 7 6 0 1.107997 1.365705 0.355971 8 1 0 0.973438 2.444420 0.304623 9 6 0 2.112847 0.776669 -0.611920 10 1 0 3.109574 1.141366 -0.331452 11 1 0 1.936299 1.165087 -1.623151 12 6 0 2.116589 -0.780440 -0.605148 13 1 0 1.954217 -1.178324 -1.614944 14 1 0 3.111650 -1.137469 -0.309068 15 8 0 -1.780418 -1.144488 -0.097757 16 6 0 -2.579811 -0.000941 0.173712 17 1 0 -3.469371 0.000816 -0.481468 18 1 0 -2.879419 -0.004761 1.225680 19 8 0 -1.781486 1.143519 -0.091239 20 6 0 -0.715799 -0.689506 -0.871650 21 1 0 -0.383924 -1.339015 -1.669362 22 6 0 -0.715792 0.694336 -0.867837 23 1 0 -0.386820 1.348052 -1.663371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086327 0.000000 3 C 1.382975 2.145093 0.000000 4 H 2.134394 2.457450 1.088234 0.000000 5 C 1.410624 2.166288 2.401262 3.383985 0.000000 6 H 2.166361 2.490292 3.377140 4.267779 1.086316 7 C 2.401495 3.376942 2.731912 3.812921 1.383192 8 H 3.384040 4.267223 3.813246 4.888627 2.134342 9 C 2.922823 4.008624 2.558784 3.540007 2.518641 10 H 3.503903 4.545808 3.283536 4.226048 3.006996 11 H 3.841635 4.919117 3.319729 4.205644 3.385884 12 C 2.516905 3.489424 1.514287 2.218553 2.920347 13 H 3.387591 4.288855 2.155493 2.503292 3.846169 14 H 2.997167 3.857531 2.126975 2.586826 3.489530 15 O 3.068130 3.224998 2.929165 3.064309 3.558351 16 C 3.693903 3.830660 3.933600 4.307441 3.697680 17 H 4.756846 4.889293 4.847077 5.124667 4.759920 18 H 3.741785 3.608406 4.298960 4.645423 3.747242 19 O 3.552577 4.007603 3.850952 4.535761 3.068261 20 C 2.830205 3.427648 2.298280 2.699844 3.157098 21 H 3.463023 4.080405 2.514658 2.634292 3.972374 22 C 3.154229 3.895158 3.010086 3.748551 2.828819 23 H 3.971537 4.828271 3.697883 4.481455 3.461141 6 7 8 9 10 6 H 0.000000 7 C 2.144969 0.000000 8 H 2.456801 1.088286 0.000000 9 C 3.490817 1.514430 2.218039 0.000000 10 H 3.866407 2.128189 2.581786 1.097784 0.000000 11 H 4.287646 2.154821 2.506014 1.097554 1.745171 12 C 4.006000 2.558701 3.540367 1.557129 2.180428 13 H 4.924600 3.327563 4.215559 2.203002 2.891913 14 H 4.529359 3.274566 4.216455 2.180196 2.278946 15 O 4.018053 3.853555 4.541574 4.371810 5.402940 16 C 3.838551 3.937114 4.315380 4.821093 5.824874 17 H 4.896061 4.849384 5.131052 5.637387 6.678763 18 H 3.619860 4.305120 4.657396 5.376813 6.293353 19 O 3.226370 2.932315 3.072239 3.946076 4.896955 20 C 3.900196 3.009514 3.749483 3.196618 4.275205 21 H 4.831493 3.693686 4.478106 3.439211 4.488521 22 C 3.426762 2.296660 2.700176 2.841385 3.888568 23 H 4.077100 2.512475 2.631601 2.771347 3.747198 11 12 13 14 15 11 H 0.000000 12 C 2.203159 0.000000 13 H 2.343493 1.097435 0.000000 14 H 2.900004 1.097852 1.745461 0.000000 15 O 4.634107 3.946725 4.031191 4.896635 0.000000 16 C 4.998359 4.823942 5.014273 5.823874 1.421417 17 H 5.646259 5.641685 5.664843 6.680962 2.076420 18 H 5.716250 5.377146 5.728039 6.287399 2.063556 19 O 4.021087 4.377295 4.654901 5.403067 2.288017 20 C 3.322332 2.846350 2.814323 3.894423 1.392600 21 H 3.414103 2.774369 2.344288 3.756336 2.111393 22 C 2.797444 3.204115 3.345739 4.279841 2.260029 23 H 2.330660 3.452155 3.444615 4.500138 3.256689 16 17 18 19 20 16 C 0.000000 17 H 1.104799 0.000000 18 H 1.093807 1.806219 0.000000 19 O 1.420321 2.075333 2.063560 0.000000 20 C 2.245317 2.865475 3.090132 2.259361 0.000000 21 H 3.163746 3.567383 4.048332 3.256782 1.080902 22 C 2.245619 2.865738 3.090765 1.393045 1.383847 23 H 3.162889 3.565679 4.048428 2.111522 2.210586 21 22 23 21 H 0.000000 22 C 2.210678 0.000000 23 H 2.687076 1.080945 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812258 0.703748 1.467011 2 1 0 -0.370002 1.241932 2.300603 3 6 0 -1.100169 1.365766 0.287409 4 1 0 -0.959492 2.443817 0.239770 5 6 0 -0.815542 -0.706872 1.466060 6 1 0 -0.377192 -1.248350 2.299567 7 6 0 -1.102905 -1.366143 0.284533 8 1 0 -0.966745 -2.444803 0.236365 9 6 0 -2.080208 -0.776713 -0.710931 10 1 0 -3.084368 -1.141750 -0.458863 11 1 0 -1.875172 -1.164501 -1.717015 12 6 0 -2.084440 0.780392 -0.703356 13 1 0 -1.893766 1.178901 -1.707944 14 1 0 -3.087514 1.137070 -0.435212 15 8 0 1.796659 1.144828 -0.086186 16 6 0 2.588310 0.001261 0.207021 17 1 0 3.495971 0.000049 -0.422844 18 1 0 2.858167 0.004513 1.267012 19 8 0 1.797985 -1.143183 -0.080981 20 6 0 0.754348 0.690115 -0.890026 21 1 0 0.444949 1.340037 -1.696389 22 6 0 0.754501 -0.693729 -0.887025 23 1 0 0.448193 -1.347033 -1.691892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548142 0.9994247 0.9276965 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2820478011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000766 -0.000010 0.000126 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.508382226 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 -0.000014143 0.000008929 0.000057580 2 1 -0.000001233 -0.000000006 -0.000003013 3 6 -0.000023012 -0.000025372 -0.000039320 4 1 0.000031312 -0.000007346 0.000011110 5 6 0.000017215 0.000020926 -0.000046252 6 1 -0.000008543 -0.000001831 -0.000002769 7 6 0.000026232 -0.000001880 0.000038010 8 1 -0.000022221 -0.000006033 -0.000009982 9 6 -0.000041378 -0.000003459 -0.000009978 10 1 -0.000000202 -0.000008673 0.000027314 11 1 0.000025460 0.000001179 -0.000002594 12 6 0.000030978 0.000018432 0.000001480 13 1 -0.000030107 0.000009134 0.000000147 14 1 -0.000000250 -0.000006009 -0.000025488 15 8 -0.000288004 0.000197407 -0.000003247 16 6 -0.000004387 -0.000354339 0.000028324 17 1 0.000027094 -0.000058841 -0.000008480 18 1 0.000013329 0.000049848 0.000009064 19 8 0.000222619 0.000226376 0.000023794 20 6 0.000252710 -0.000061031 -0.000000305 21 1 -0.000011605 -0.000001551 -0.000010525 22 6 -0.000214429 0.000012255 -0.000041255 23 1 0.000012564 -0.000008115 0.000006385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354339 RMS 0.000084451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220407 RMS 0.000031606 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00040 0.00172 0.00243 0.00444 Eigenvalues --- 0.01335 0.01436 0.01491 0.01595 0.02276 Eigenvalues --- 0.02379 0.02509 0.02789 0.03170 0.03472 Eigenvalues --- 0.03556 0.03984 0.04262 0.04617 0.05126 Eigenvalues --- 0.05131 0.05418 0.07093 0.07111 0.07366 Eigenvalues --- 0.07409 0.07830 0.08406 0.09122 0.09394 Eigenvalues --- 0.09516 0.10005 0.10479 0.10878 0.11675 Eigenvalues --- 0.11714 0.12577 0.14478 0.18505 0.18919 Eigenvalues --- 0.23076 0.25296 0.25715 0.25741 0.28474 Eigenvalues --- 0.29132 0.29735 0.30243 0.31292 0.31683 Eigenvalues --- 0.31824 0.32540 0.33700 0.35079 0.35085 Eigenvalues --- 0.35789 0.35867 0.37240 0.38574 0.38901 Eigenvalues --- 0.41332 0.41440 0.43663 Eigenvectors required to have negative eigenvalues: R6 R11 D81 D79 D66 1 0.56700 0.55696 0.17560 -0.17229 -0.15476 D73 R24 D5 D30 D11 1 0.15093 -0.12417 -0.11941 0.11655 0.11335 RFO step: Lambda0=4.432253280D-10 Lambda=-3.51900223D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00339327 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05286 0.00000 0.00000 -0.00003 -0.00003 2.05283 R2 2.61344 0.00005 0.00000 0.00037 0.00037 2.61381 R3 2.66569 0.00001 0.00000 0.00005 0.00005 2.66575 R4 2.05646 0.00000 0.00000 0.00005 0.00005 2.05652 R5 2.86159 0.00001 0.00000 0.00020 0.00020 2.86179 R6 4.34312 -0.00001 0.00000 -0.00425 -0.00425 4.33887 R7 2.05284 0.00000 0.00000 0.00002 0.00002 2.05286 R8 2.61385 -0.00003 0.00000 -0.00035 -0.00035 2.61350 R9 2.05656 0.00000 0.00000 -0.00006 -0.00006 2.05650 R10 2.86186 -0.00001 0.00000 -0.00023 -0.00023 2.86163 R11 4.34006 0.00000 0.00000 0.00442 0.00442 4.34448 R12 2.07451 0.00000 0.00000 0.00009 0.00009 2.07460 R13 2.07408 0.00000 0.00000 -0.00010 -0.00010 2.07397 R14 2.94255 0.00000 0.00000 -0.00007 -0.00007 2.94248 R15 2.07385 0.00000 0.00000 0.00009 0.00009 2.07394 R16 2.07464 0.00000 0.00000 -0.00008 -0.00008 2.07456 R17 2.68609 -0.00022 0.00000 -0.00133 -0.00133 2.68476 R18 2.63163 0.00010 0.00000 0.00096 0.00096 2.63259 R19 2.08777 -0.00002 0.00000 -0.00008 -0.00008 2.08768 R20 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R21 2.68402 0.00022 0.00000 0.00132 0.00132 2.68534 R22 2.63247 -0.00006 0.00000 -0.00058 -0.00058 2.63190 R23 2.04261 0.00001 0.00000 0.00010 0.00010 2.04271 R24 2.61509 0.00003 0.00000 0.00012 0.00012 2.61521 R25 2.04269 -0.00001 0.00000 -0.00010 -0.00010 2.04259 A1 2.09683 0.00000 0.00000 -0.00019 -0.00019 2.09664 A2 2.09079 0.00001 0.00000 0.00007 0.00007 2.09087 A3 2.06875 -0.00001 0.00000 -0.00013 -0.00013 2.06862 A4 2.07675 0.00000 0.00000 -0.00029 -0.00029 2.07645 A5 2.10404 0.00000 0.00000 0.00064 0.00064 2.10468 A6 1.69941 -0.00001 0.00000 0.00052 0.00052 1.69994 A7 2.02454 0.00000 0.00000 -0.00060 -0.00060 2.02394 A8 1.73604 0.00001 0.00000 0.00093 0.00093 1.73696 A9 1.64652 0.00000 0.00000 -0.00084 -0.00084 1.64568 A10 2.09093 -0.00001 0.00000 -0.00014 -0.00013 2.09079 A11 2.06882 0.00002 0.00000 0.00017 0.00017 2.06899 A12 2.09632 -0.00001 0.00000 0.00013 0.00013 2.09645 A13 2.07628 0.00000 0.00000 0.00036 0.00036 2.07664 A14 2.10603 0.00000 0.00000 -0.00061 -0.00061 2.10542 A15 1.69932 0.00000 0.00000 -0.00073 -0.00073 1.69859 A16 2.02352 0.00000 0.00000 0.00054 0.00055 2.02406 A17 1.73800 -0.00001 0.00000 -0.00081 -0.00081 1.73719 A18 1.64350 0.00000 0.00000 0.00084 0.00084 1.64434 A19 1.88593 -0.00001 0.00000 -0.00067 -0.00067 1.88526 A20 1.92247 0.00000 0.00000 0.00055 0.00055 1.92302 A21 1.96900 0.00002 0.00000 0.00020 0.00019 1.96918 A22 1.83783 0.00000 0.00000 0.00017 0.00017 1.83800 A23 1.90595 -0.00001 0.00000 -0.00023 -0.00023 1.90572 A24 1.93722 -0.00001 0.00000 -0.00004 -0.00004 1.93719 A25 1.96923 -0.00001 0.00000 -0.00007 -0.00008 1.96915 A26 1.92369 0.00000 0.00000 -0.00057 -0.00057 1.92313 A27 1.88439 0.00000 0.00000 0.00061 0.00061 1.88501 A28 1.93713 0.00000 0.00000 -0.00003 -0.00003 1.93710 A29 1.90557 0.00000 0.00000 0.00021 0.00021 1.90578 A30 1.83833 0.00000 0.00000 -0.00012 -0.00012 1.83821 A31 1.84754 0.00004 0.00000 0.00061 0.00060 1.84815 A32 1.91861 -0.00006 0.00000 -0.00035 -0.00035 1.91826 A33 1.91231 0.00003 0.00000 0.00097 0.00097 1.91328 A34 1.87185 0.00002 0.00000 0.00008 0.00008 1.87193 A35 1.92816 0.00002 0.00000 0.00032 0.00032 1.92847 A36 1.91842 0.00003 0.00000 -0.00014 -0.00014 1.91828 A37 1.91366 -0.00004 0.00000 -0.00088 -0.00088 1.91278 A38 1.84852 -0.00006 0.00000 -0.00063 -0.00063 1.84789 A39 1.78466 0.00003 0.00000 0.00181 0.00181 1.78647 A40 1.54525 0.00000 0.00000 0.00080 0.00080 1.54605 A41 1.86812 0.00001 0.00000 0.00115 0.00114 1.86926 A42 2.03591 0.00002 0.00000 -0.00048 -0.00049 2.03542 A43 1.90200 -0.00004 0.00000 -0.00088 -0.00088 1.90113 A44 2.21796 0.00000 0.00000 -0.00058 -0.00059 2.21737 A45 1.78869 -0.00004 0.00000 -0.00211 -0.00211 1.78658 A46 1.86899 -0.00001 0.00000 -0.00114 -0.00114 1.86785 A47 1.54450 0.00001 0.00000 -0.00050 -0.00050 1.54400 A48 1.90073 0.00004 0.00000 0.00083 0.00083 1.90155 A49 2.03544 -0.00001 0.00000 0.00053 0.00053 2.03597 A50 2.21772 -0.00001 0.00000 0.00058 0.00058 2.21830 D1 -0.09345 -0.00001 0.00000 -0.00162 -0.00162 -0.09507 D2 -2.80502 -0.00001 0.00000 -0.00082 -0.00082 -2.80584 D3 1.74169 0.00000 0.00000 -0.00030 -0.00029 1.74140 D4 -2.98791 -0.00001 0.00000 -0.00049 -0.00049 -2.98841 D5 0.58370 0.00000 0.00000 0.00031 0.00031 0.58401 D6 -1.15277 0.00001 0.00000 0.00083 0.00083 -1.15194 D7 0.00162 0.00000 0.00000 -0.00143 -0.00143 0.00019 D8 -2.89224 0.00000 0.00000 -0.00221 -0.00221 -2.89445 D9 2.89697 0.00000 0.00000 -0.00260 -0.00260 2.89437 D10 0.00310 0.00000 0.00000 -0.00337 -0.00337 -0.00027 D11 -0.56035 0.00001 0.00000 0.00568 0.00568 -0.55467 D12 -2.73669 0.00001 0.00000 0.00621 0.00621 -2.73047 D13 1.54710 0.00001 0.00000 0.00631 0.00631 1.55342 D14 2.99899 0.00001 0.00000 0.00640 0.00640 3.00540 D15 0.82266 0.00001 0.00000 0.00693 0.00694 0.82960 D16 -1.17674 0.00001 0.00000 0.00704 0.00704 -1.16970 D17 1.20584 0.00000 0.00000 0.00590 0.00590 1.21174 D18 -0.97050 0.00000 0.00000 0.00644 0.00644 -0.96406 D19 -2.96989 0.00000 0.00000 0.00654 0.00654 -2.96336 D20 -1.00558 0.00002 0.00000 0.00233 0.00233 -1.00324 D21 -3.04715 0.00000 0.00000 0.00250 0.00250 -3.04466 D22 0.99270 -0.00001 0.00000 0.00258 0.00258 0.99529 D23 1.10855 0.00003 0.00000 0.00240 0.00240 1.11096 D24 -0.93303 0.00000 0.00000 0.00257 0.00257 -0.93046 D25 3.10683 -0.00001 0.00000 0.00265 0.00265 3.10949 D26 -3.12774 0.00003 0.00000 0.00175 0.00176 -3.12598 D27 1.11387 0.00001 0.00000 0.00192 0.00192 1.11579 D28 -1.12946 0.00000 0.00000 0.00200 0.00201 -1.12745 D29 2.98772 0.00000 0.00000 -0.00033 -0.00033 2.98738 D30 -0.58285 0.00001 0.00000 0.00057 0.00057 -0.58228 D31 1.15046 0.00001 0.00000 0.00097 0.00097 1.15143 D32 0.09464 0.00000 0.00000 -0.00107 -0.00107 0.09356 D33 2.80726 0.00001 0.00000 -0.00017 -0.00017 2.80709 D34 -1.74263 0.00001 0.00000 0.00023 0.00023 -1.74240 D35 -1.56383 0.00001 0.00000 0.00607 0.00607 -1.55776 D36 2.72034 0.00000 0.00000 0.00596 0.00596 2.72630 D37 0.54500 0.00000 0.00000 0.00545 0.00545 0.55045 D38 1.16112 0.00001 0.00000 0.00692 0.00692 1.16804 D39 -0.83789 0.00001 0.00000 0.00680 0.00680 -0.83109 D40 -3.01323 0.00001 0.00000 0.00629 0.00629 -3.00694 D41 2.95475 0.00000 0.00000 0.00653 0.00653 2.96128 D42 0.95574 0.00000 0.00000 0.00642 0.00642 0.96215 D43 -1.21961 0.00000 0.00000 0.00591 0.00591 -1.21370 D44 0.99922 0.00001 0.00000 0.00209 0.00209 1.00131 D45 -0.99973 -0.00001 0.00000 0.00253 0.00253 -0.99721 D46 3.04047 0.00000 0.00000 0.00234 0.00234 3.04281 D47 -1.11489 0.00001 0.00000 0.00212 0.00212 -1.11277 D48 -3.11384 -0.00001 0.00000 0.00256 0.00256 -3.11128 D49 0.92636 0.00001 0.00000 0.00237 0.00237 0.92873 D50 3.12281 0.00001 0.00000 0.00151 0.00150 3.12431 D51 1.12385 -0.00001 0.00000 0.00195 0.00194 1.12580 D52 -1.11913 0.00000 0.00000 0.00176 0.00176 -1.11737 D53 0.01042 0.00000 0.00000 -0.00787 -0.00787 0.00255 D54 2.17940 -0.00001 0.00000 -0.00870 -0.00871 2.17070 D55 -2.08490 -0.00001 0.00000 -0.00874 -0.00874 -2.09365 D56 2.10779 -0.00001 0.00000 -0.00875 -0.00875 2.09904 D57 -2.00641 -0.00001 0.00000 -0.00958 -0.00959 -2.01600 D58 0.01247 -0.00001 0.00000 -0.00962 -0.00962 0.00285 D59 -2.15683 -0.00001 0.00000 -0.00871 -0.00871 -2.16555 D60 0.01215 -0.00002 0.00000 -0.00954 -0.00954 0.00260 D61 2.03103 -0.00001 0.00000 -0.00958 -0.00958 2.02145 D62 1.78512 0.00003 0.00000 0.00014 0.00014 1.78526 D63 -2.37602 0.00004 0.00000 0.00094 0.00094 -2.37508 D64 -0.30006 0.00002 0.00000 0.00046 0.00046 -0.29960 D65 2.15984 -0.00002 0.00000 0.00047 0.00047 2.16031 D66 -2.47272 0.00000 0.00000 0.00221 0.00221 -2.47051 D67 0.18657 -0.00003 0.00000 -0.00132 -0.00132 0.18524 D68 0.29998 0.00000 0.00000 0.00048 0.00048 0.30046 D69 -1.78532 0.00005 0.00000 0.00093 0.00093 -1.78439 D70 2.37507 0.00003 0.00000 0.00119 0.00119 2.37627 D71 -2.16186 0.00000 0.00000 0.00064 0.00064 -2.16122 D72 -0.18621 -0.00002 0.00000 -0.00131 -0.00131 -0.18752 D73 2.46958 0.00002 0.00000 0.00218 0.00218 2.47176 D74 0.00413 0.00000 0.00000 -0.00300 -0.00300 0.00112 D75 -1.91817 0.00004 0.00000 -0.00040 -0.00040 -1.91857 D76 1.77393 0.00000 0.00000 -0.00435 -0.00435 1.76957 D77 1.92194 0.00002 0.00000 -0.00077 -0.00077 1.92117 D78 -0.00035 0.00005 0.00000 0.00183 0.00183 0.00148 D79 -2.59144 0.00001 0.00000 -0.00212 -0.00213 -2.59357 D80 -1.76606 -0.00002 0.00000 -0.00476 -0.00475 -1.77081 D81 2.59483 0.00002 0.00000 -0.00215 -0.00215 2.59268 D82 0.00374 -0.00002 0.00000 -0.00611 -0.00611 -0.00236 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.016209 0.001800 NO RMS Displacement 0.003393 0.001200 NO Predicted change in Energy=-1.759268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784803 -0.704396 1.528743 2 1 0 0.320361 -1.243509 2.349552 3 6 0 1.105041 -1.365601 0.356818 4 1 0 0.967607 -2.443931 0.305507 5 6 0 0.786070 0.706255 1.528221 6 1 0 0.322729 1.246749 2.348764 7 6 0 1.107712 1.366382 0.356265 8 1 0 0.971285 2.444785 0.303991 9 6 0 2.114800 0.777801 -0.609384 10 1 0 3.111160 1.138922 -0.322875 11 1 0 1.944070 1.169855 -1.620150 12 6 0 2.114718 -0.779291 -0.607641 13 1 0 1.946574 -1.173497 -1.617984 14 1 0 3.110181 -1.139925 -0.317501 15 8 0 -1.780917 -1.144373 -0.094697 16 6 0 -2.579674 -0.000597 0.173997 17 1 0 -3.469018 -0.000436 -0.481404 18 1 0 -2.879238 -0.000657 1.225985 19 8 0 -1.780885 1.143708 -0.093962 20 6 0 -0.715321 -0.691962 -0.869665 21 1 0 -0.385417 -1.343148 -1.666899 22 6 0 -0.716258 0.691947 -0.869980 23 1 0 -0.385604 1.343979 -1.666128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086313 0.000000 3 C 1.383168 2.145139 0.000000 4 H 2.134410 2.457247 1.088263 0.000000 5 C 1.410652 2.166344 2.401357 3.384030 0.000000 6 H 2.166313 2.490259 3.377016 4.267539 1.086329 7 C 2.401478 3.377077 2.731985 3.813226 1.383005 8 H 3.384100 4.267497 3.813099 4.888718 2.134369 9 C 2.921881 4.007619 2.558775 3.540146 2.517935 10 H 3.498321 4.539428 3.280112 4.222146 3.003298 11 H 3.843468 4.921310 3.322786 4.209642 3.386463 12 C 2.517622 3.490015 1.514393 2.218271 2.921311 13 H 3.386984 4.288452 2.155209 2.504436 3.844326 14 H 3.000948 3.860958 2.127492 2.584413 3.495220 15 O 3.067907 3.224834 2.929429 3.066496 3.556417 16 C 3.694641 3.832502 3.933672 4.309336 3.696186 17 H 4.757230 4.890699 4.846473 5.125772 4.758547 18 H 3.743275 3.611720 4.300349 4.649203 3.745070 19 O 3.554070 4.010586 3.850766 4.537063 3.067914 20 C 2.828938 3.426398 2.296033 2.698643 3.155795 21 H 3.462593 4.079207 2.513443 2.633018 3.972559 22 C 3.155444 3.896916 3.009263 3.748453 2.829939 23 H 3.971510 4.828992 3.695423 4.479596 3.461701 6 7 8 9 10 6 H 0.000000 7 C 2.144893 0.000000 8 H 2.457033 1.088254 0.000000 9 C 3.490282 1.514309 2.218269 0.000000 10 H 3.863241 2.127621 2.584048 1.097830 0.000000 11 H 4.288000 2.155072 2.504811 1.097498 1.745273 12 C 4.007043 2.558728 3.540223 1.557093 2.180260 13 H 4.922353 3.324505 4.211548 2.202984 2.894970 14 H 4.535975 3.278020 4.220341 2.180287 2.278854 15 O 4.014137 3.853756 4.540443 4.374501 5.403510 16 C 3.835288 3.936835 4.313478 4.822620 5.825030 17 H 4.893125 4.849365 5.129545 5.639242 6.679970 18 H 3.615142 4.303601 4.653685 5.377266 6.291460 19 O 3.225325 2.931942 3.070115 3.946632 4.897400 20 C 3.898004 3.010504 3.749838 3.199614 4.277040 21 H 4.830589 3.696509 4.480344 3.444974 4.493676 22 C 3.427479 2.299001 2.701564 2.844322 3.892074 23 H 4.078057 2.514074 2.633304 2.772956 3.751498 11 12 13 14 15 11 H 0.000000 12 C 2.203058 0.000000 13 H 2.343354 1.097481 0.000000 14 H 2.896859 1.097809 1.745384 0.000000 15 O 4.643079 3.946183 4.026840 4.896172 0.000000 16 C 5.005315 4.822306 5.007375 5.823580 1.420716 17 H 5.654011 5.639207 5.656546 6.679158 2.075528 18 H 5.721441 5.376620 5.722951 6.289151 2.063637 19 O 4.025572 4.374645 4.646077 5.402544 2.288081 20 C 3.331959 2.843484 2.806695 3.891018 1.393107 21 H 3.426934 2.773200 2.338665 3.752516 2.111575 22 C 2.805084 3.201216 3.336175 4.278156 2.259785 23 H 2.336625 3.446778 3.432063 4.495452 3.257021 16 17 18 19 20 16 C 0.000000 17 H 1.104754 0.000000 18 H 1.093809 1.806382 0.000000 19 O 1.421020 2.075806 2.063543 0.000000 20 C 2.245669 2.865624 3.090662 2.259830 0.000000 21 H 3.163242 3.566072 4.048481 3.256673 1.080954 22 C 2.245400 2.864973 3.090509 1.392740 1.383909 23 H 3.163524 3.566295 4.048527 2.111545 2.210909 21 22 23 21 H 0.000000 22 C 2.210463 0.000000 23 H 2.687127 1.080893 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812770 0.703595 1.467281 2 1 0 -0.371387 1.241988 2.301181 3 6 0 -1.099770 1.365713 0.287287 4 1 0 -0.960610 2.444032 0.240606 5 6 0 -0.814467 -0.707054 1.465741 6 1 0 -0.374518 -1.248267 2.298593 7 6 0 -1.103287 -1.366268 0.284757 8 1 0 -0.965786 -2.444680 0.235583 9 6 0 -2.082680 -0.776686 -0.708376 10 1 0 -3.086806 -1.137671 -0.450205 11 1 0 -1.883763 -1.168102 -1.714223 12 6 0 -2.082156 0.780404 -0.705547 13 1 0 -1.885588 1.175248 -1.710496 14 1 0 -3.085259 1.141172 -0.443219 15 8 0 1.797656 1.143829 -0.083178 16 6 0 2.588194 -0.000399 0.207039 17 1 0 3.495588 -0.000407 -0.423134 18 1 0 2.858104 -0.001163 1.267023 19 8 0 1.796882 -1.144252 -0.084037 20 6 0 0.754096 0.692307 -0.888073 21 1 0 0.446911 1.344152 -1.693801 22 6 0 0.754605 -0.691601 -0.889324 23 1 0 0.446228 -1.342975 -1.694896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547804 0.9994668 0.9277184 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2807531712 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000253 -0.000036 0.000194 Ang= -0.04 deg. 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) = -500.508383731 A.U. after 8 cycles NFock= 8 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 -0.000007802 -0.000002968 -0.000033265 2 1 0.000001610 -0.000000629 0.000001746 3 6 0.000020552 0.000007935 0.000034239 4 1 -0.000009977 0.000001841 -0.000004566 5 6 0.000000557 -0.000007475 0.000021269 6 1 0.000004251 -0.000000945 0.000000543 7 6 -0.000019090 -0.000000053 -0.000024209 8 1 0.000007867 0.000002465 0.000007294 9 6 0.000017674 0.000005806 0.000000516 10 1 -0.000002022 0.000000039 -0.000002887 11 1 -0.000000569 0.000002560 -0.000002018 12 6 -0.000015516 -0.000003588 -0.000001578 13 1 -0.000001256 0.000000009 -0.000001039 14 1 0.000001756 -0.000001850 -0.000002910 15 8 0.000100945 -0.000034606 -0.000001637 16 6 0.000015833 0.000068998 -0.000029685 17 1 -0.000021795 0.000015578 0.000014360 18 1 0.000005175 -0.000013412 -0.000000817 19 8 -0.000029309 -0.000042042 -0.000019988 20 6 -0.000113855 0.000019733 -0.000004833 21 1 0.000012762 -0.000002522 0.000010518 22 6 0.000042811 -0.000011802 0.000045641 23 1 -0.000010604 -0.000003071 -0.000006693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113855 RMS 0.000025402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063819 RMS 0.000009554 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 -0.00009 0.00181 0.00295 0.00479 Eigenvalues --- 0.01336 0.01435 0.01491 0.01596 0.02275 Eigenvalues --- 0.02389 0.02509 0.02784 0.03170 0.03486 Eigenvalues --- 0.03562 0.03984 0.04261 0.04616 0.05121 Eigenvalues --- 0.05131 0.05416 0.07054 0.07106 0.07366 Eigenvalues --- 0.07392 0.07832 0.08405 0.09118 0.09410 Eigenvalues --- 0.09525 0.10019 0.10479 0.10886 0.11675 Eigenvalues --- 0.11713 0.12583 0.14479 0.18506 0.18911 Eigenvalues --- 0.23077 0.25297 0.25720 0.25758 0.28475 Eigenvalues --- 0.29151 0.29735 0.30243 0.31293 0.31684 Eigenvalues --- 0.31827 0.32544 0.33706 0.35079 0.35085 Eigenvalues --- 0.35789 0.35867 0.37281 0.38574 0.38911 Eigenvalues --- 0.41335 0.41446 0.43663 Eigenvectors required to have negative eigenvalues: R6 R11 D81 D79 D66 1 0.56573 0.55798 0.17556 -0.17272 -0.15351 D73 R24 D5 D30 D11 1 0.15020 -0.12408 -0.11931 0.11684 0.11370 RFO step: Lambda0=1.205767899D-09 Lambda=-8.99675862D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.176 Iteration 1 RMS(Cart)= 0.09319869 RMS(Int)= 0.01907598 Iteration 2 RMS(Cart)= 0.01716597 RMS(Int)= 0.00189784 Iteration 3 RMS(Cart)= 0.00034118 RMS(Int)= 0.00186933 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00186933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05283 0.00000 0.00000 0.00059 0.00059 2.05343 R2 2.61381 -0.00002 0.00000 -0.00790 -0.00713 2.60668 R3 2.66575 0.00000 0.00000 -0.00152 0.00009 2.66584 R4 2.05652 0.00000 0.00000 0.00012 0.00012 2.05664 R5 2.86179 0.00000 0.00000 -0.00364 -0.00404 2.85775 R6 4.33887 0.00000 0.00000 0.13914 0.13877 4.47765 R7 2.05286 0.00000 0.00000 -0.00094 -0.00094 2.05193 R8 2.61350 0.00001 0.00000 0.00746 0.00823 2.62173 R9 2.05650 0.00000 0.00000 0.00018 0.00018 2.05668 R10 2.86163 0.00000 0.00000 0.00433 0.00399 2.86562 R11 4.34448 0.00000 0.00000 -0.15921 -0.15921 4.18528 R12 2.07460 0.00000 0.00000 -0.00066 -0.00066 2.07394 R13 2.07397 0.00000 0.00000 -0.00197 -0.00197 2.07200 R14 2.94248 0.00000 0.00000 0.00110 0.00011 2.94259 R15 2.07394 0.00000 0.00000 0.00235 0.00235 2.07629 R16 2.07456 0.00000 0.00000 0.00062 0.00062 2.07518 R17 2.68476 0.00004 0.00000 0.01380 0.01407 2.69884 R18 2.63259 -0.00006 0.00000 -0.02390 -0.02469 2.60790 R19 2.08768 0.00001 0.00000 0.00343 0.00343 2.09111 R20 2.06700 0.00000 0.00000 -0.00215 -0.00215 2.06485 R21 2.68534 -0.00005 0.00000 -0.01827 -0.01706 2.66828 R22 2.63190 -0.00002 0.00000 0.01674 0.01698 2.64888 R23 2.04271 0.00000 0.00000 -0.00242 -0.00242 2.04028 R24 2.61521 -0.00002 0.00000 -0.00033 -0.00192 2.61329 R25 2.04259 0.00000 0.00000 0.00329 0.00329 2.04588 A1 2.09664 0.00000 0.00000 -0.00799 -0.00713 2.08951 A2 2.09087 0.00000 0.00000 -0.00218 -0.00121 2.08965 A3 2.06862 0.00001 0.00000 0.01173 0.00991 2.07853 A4 2.07645 0.00000 0.00000 0.00086 0.00094 2.07739 A5 2.10468 0.00000 0.00000 0.03346 0.02854 2.13322 A6 1.69994 0.00000 0.00000 -0.04399 -0.04272 1.65721 A7 2.02394 0.00000 0.00000 -0.00119 0.00002 2.02396 A8 1.73696 0.00000 0.00000 0.01695 0.01777 1.75473 A9 1.64568 0.00000 0.00000 -0.05070 -0.05159 1.59409 A10 2.09079 0.00000 0.00000 0.00225 0.00322 2.09401 A11 2.06899 -0.00001 0.00000 -0.01186 -0.01366 2.05532 A12 2.09645 0.00000 0.00000 0.00888 0.00974 2.10619 A13 2.07664 0.00000 0.00000 -0.00342 -0.00343 2.07321 A14 2.10542 0.00000 0.00000 -0.03141 -0.03614 2.06928 A15 1.69859 0.00000 0.00000 0.03752 0.03874 1.73733 A16 2.02406 0.00000 0.00000 0.00189 0.00292 2.02698 A17 1.73719 0.00001 0.00000 -0.01554 -0.01505 1.72214 A18 1.64434 0.00000 0.00000 0.05616 0.05577 1.70012 A19 1.88526 0.00000 0.00000 -0.01400 -0.01133 1.87393 A20 1.92302 0.00000 0.00000 0.00774 0.01129 1.93431 A21 1.96918 -0.00001 0.00000 0.00011 -0.00996 1.95922 A22 1.83800 0.00000 0.00000 0.00874 0.00723 1.84523 A23 1.90572 0.00000 0.00000 0.00059 0.00364 1.90936 A24 1.93719 0.00000 0.00000 -0.00301 -0.00017 1.93702 A25 1.96915 0.00000 0.00000 -0.00105 -0.01047 1.95869 A26 1.92313 0.00000 0.00000 -0.00917 -0.00634 1.91678 A27 1.88501 0.00000 0.00000 0.01580 0.01885 1.90385 A28 1.93710 0.00000 0.00000 0.00305 0.00532 1.94243 A29 1.90578 0.00000 0.00000 0.00044 0.00375 1.90953 A30 1.83821 0.00000 0.00000 -0.00909 -0.01051 1.82770 A31 1.84815 -0.00001 0.00000 -0.01817 -0.02255 1.82559 A32 1.91826 0.00002 0.00000 0.00826 0.00874 1.92700 A33 1.91328 -0.00001 0.00000 -0.01749 -0.01710 1.89618 A34 1.87193 0.00000 0.00000 -0.00659 -0.00830 1.86362 A35 1.92847 -0.00001 0.00000 -0.00235 -0.00242 1.92606 A36 1.91828 0.00000 0.00000 0.00700 0.00746 1.92574 A37 1.91278 0.00000 0.00000 0.01104 0.01133 1.92411 A38 1.84789 0.00000 0.00000 -0.00588 -0.00816 1.83973 A39 1.78647 -0.00002 0.00000 0.01095 0.01328 1.79975 A40 1.54605 0.00000 0.00000 -0.06420 -0.06213 1.48392 A41 1.86926 0.00000 0.00000 -0.03849 -0.04174 1.82752 A42 2.03542 0.00000 0.00000 0.02208 0.02152 2.05694 A43 1.90113 0.00002 0.00000 0.00696 0.00520 1.90633 A44 2.21737 0.00000 0.00000 0.02406 0.02088 2.23825 A45 1.78658 0.00000 0.00000 -0.03183 -0.02875 1.75783 A46 1.86785 0.00000 0.00000 0.03962 0.03587 1.90372 A47 1.54400 0.00000 0.00000 0.06684 0.06880 1.61280 A48 1.90155 0.00000 0.00000 -0.01147 -0.01242 1.88913 A49 2.03597 0.00000 0.00000 -0.00790 -0.00836 2.02761 A50 2.21830 0.00000 0.00000 -0.02463 -0.02727 2.19103 D1 -0.09507 0.00000 0.00000 0.03911 0.03875 -0.05632 D2 -2.80584 0.00000 0.00000 -0.04713 -0.04876 -2.85459 D3 1.74140 0.00000 0.00000 0.03253 0.03406 1.77546 D4 -2.98841 0.00000 0.00000 0.03234 0.03171 -2.95670 D5 0.58401 0.00000 0.00000 -0.05390 -0.05580 0.52821 D6 -1.15194 0.00000 0.00000 0.02575 0.02702 -1.12492 D7 0.00019 0.00000 0.00000 -0.02768 -0.02768 -0.02749 D8 -2.89445 0.00000 0.00000 -0.02562 -0.02587 -2.92033 D9 2.89437 0.00000 0.00000 -0.02179 -0.02150 2.87287 D10 -0.00027 0.00000 0.00000 -0.01972 -0.01969 -0.01997 D11 -0.55467 0.00000 0.00000 0.20750 0.20737 -0.34730 D12 -2.73047 0.00000 0.00000 0.21131 0.21282 -2.51766 D13 1.55342 0.00000 0.00000 0.21819 0.21831 1.77173 D14 3.00540 0.00000 0.00000 0.12358 0.12242 3.12782 D15 0.82960 0.00000 0.00000 0.12739 0.12787 0.95746 D16 -1.16970 0.00000 0.00000 0.13427 0.13336 -1.03634 D17 1.21174 0.00000 0.00000 0.13087 0.12876 1.34050 D18 -0.96406 0.00000 0.00000 0.13467 0.13421 -0.82985 D19 -2.96336 0.00000 0.00000 0.14155 0.13970 -2.82366 D20 -1.00324 0.00000 0.00000 0.10546 0.10613 -0.89712 D21 -3.04466 0.00000 0.00000 0.09684 0.09733 -2.94733 D22 0.99529 0.00000 0.00000 0.10335 0.10165 1.09693 D23 1.11096 -0.00001 0.00000 0.09858 0.09965 1.21061 D24 -0.93046 0.00000 0.00000 0.08996 0.09085 -0.83960 D25 3.10949 0.00000 0.00000 0.09646 0.09517 -3.07853 D26 -3.12598 -0.00001 0.00000 0.08872 0.09072 -3.03527 D27 1.11579 0.00000 0.00000 0.08010 0.08192 1.19771 D28 -1.12745 0.00000 0.00000 0.08661 0.08624 -1.04122 D29 2.98738 0.00000 0.00000 0.03244 0.03278 3.02017 D30 -0.58228 0.00000 0.00000 -0.05381 -0.05198 -0.63425 D31 1.15143 0.00000 0.00000 0.02886 0.02788 1.17931 D32 0.09356 0.00000 0.00000 0.03548 0.03559 0.12915 D33 2.80709 0.00000 0.00000 -0.05077 -0.04917 2.75791 D34 -1.74240 0.00000 0.00000 0.03191 0.03069 -1.71171 D35 -1.55776 0.00000 0.00000 0.21585 0.21572 -1.34204 D36 2.72630 0.00000 0.00000 0.20913 0.20754 2.93384 D37 0.55045 0.00000 0.00000 0.20709 0.20653 0.75698 D38 1.16804 0.00000 0.00000 0.13114 0.13201 1.30005 D39 -0.83109 0.00000 0.00000 0.12443 0.12382 -0.70726 D40 -3.00694 0.00000 0.00000 0.12238 0.12282 -2.88412 D41 2.96128 0.00000 0.00000 0.14295 0.14489 3.10618 D42 0.96215 0.00000 0.00000 0.13624 0.13671 1.09887 D43 -1.21370 0.00000 0.00000 0.13419 0.13571 -1.07799 D44 1.00131 0.00000 0.00000 0.08891 0.08853 1.08984 D45 -0.99721 0.00000 0.00000 0.10050 0.10202 -0.89519 D46 3.04281 0.00000 0.00000 0.09374 0.09275 3.13556 D47 -1.11277 0.00000 0.00000 0.08612 0.08545 -1.02731 D48 -3.11128 0.00000 0.00000 0.09770 0.09894 -3.01234 D49 0.92873 0.00000 0.00000 0.09094 0.08967 1.01840 D50 3.12431 0.00000 0.00000 0.07406 0.07238 -3.08650 D51 1.12580 0.00000 0.00000 0.08565 0.08586 1.21166 D52 -1.11737 0.00000 0.00000 0.07889 0.07659 -1.04078 D53 0.00255 0.00000 0.00000 -0.26339 -0.26259 -0.26004 D54 2.17070 0.00000 0.00000 -0.27393 -0.27467 1.89602 D55 -2.09365 0.00000 0.00000 -0.28296 -0.28217 -2.37581 D56 2.09904 0.00000 0.00000 -0.28059 -0.28073 1.81831 D57 -2.01600 0.00000 0.00000 -0.29113 -0.29282 -2.30881 D58 0.00285 0.00000 0.00000 -0.30016 -0.30031 -0.29746 D59 -2.16555 0.00000 0.00000 -0.27135 -0.26986 -2.43540 D60 0.00260 0.00000 0.00000 -0.28190 -0.28194 -0.27934 D61 2.02145 0.00000 0.00000 -0.29092 -0.28944 1.73201 D62 1.78526 0.00000 0.00000 -0.11692 -0.11720 1.66806 D63 -2.37508 0.00000 0.00000 -0.12582 -0.12566 -2.50074 D64 -0.29960 -0.00001 0.00000 -0.12607 -0.12613 -0.42573 D65 2.16031 0.00001 0.00000 0.10070 0.09741 2.25772 D66 -2.47051 -0.00001 0.00000 0.03842 0.03823 -2.43228 D67 0.18524 0.00001 0.00000 0.13622 0.13622 0.32146 D68 0.30046 0.00000 0.00000 0.06788 0.06801 0.36847 D69 -1.78439 -0.00003 0.00000 0.05792 0.05825 -1.72614 D70 2.37627 -0.00002 0.00000 0.04925 0.04895 2.42521 D71 -2.16122 0.00000 0.00000 -0.00867 -0.00654 -2.16776 D72 -0.18752 0.00001 0.00000 0.01664 0.01582 -0.17169 D73 2.47176 0.00000 0.00000 -0.06681 -0.06823 2.40353 D74 0.00112 0.00000 0.00000 -0.11885 -0.11872 -0.11760 D75 -1.91857 0.00000 0.00000 -0.09599 -0.09673 -2.01530 D76 1.76957 0.00001 0.00000 -0.00793 -0.01002 1.75955 D77 1.92117 -0.00002 0.00000 -0.12147 -0.12100 1.80017 D78 0.00148 -0.00002 0.00000 -0.09861 -0.09900 -0.09753 D79 -2.59357 -0.00001 0.00000 -0.01055 -0.01230 -2.60587 D80 -1.77081 0.00001 0.00000 -0.01218 -0.01039 -1.78120 D81 2.59268 0.00000 0.00000 0.01069 0.01161 2.60429 D82 -0.00236 0.00001 0.00000 0.09874 0.09831 0.09595 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.497781 0.001800 NO RMS Displacement 0.102685 0.001200 NO Predicted change in Energy=-8.928943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851354 -0.722590 1.536106 2 1 0 0.446516 -1.284724 2.373286 3 6 0 1.194980 -1.380063 0.373188 4 1 0 1.103592 -2.463785 0.332521 5 6 0 0.751387 0.684517 1.524596 6 1 0 0.248760 1.199400 2.337797 7 6 0 1.030806 1.342509 0.335589 8 1 0 0.849048 2.413817 0.274221 9 6 0 2.135464 0.800511 -0.550699 10 1 0 3.091589 1.097363 -0.101067 11 1 0 2.111338 1.275825 -1.538477 12 6 0 2.082743 -0.750624 -0.676860 13 1 0 1.751356 -1.058451 -1.678169 14 1 0 3.097506 -1.159232 -0.580915 15 8 0 -1.774151 -1.092482 0.049489 16 6 0 -2.585462 0.078493 0.150695 17 1 0 -3.430575 0.025162 -0.561650 18 1 0 -2.956513 0.158866 1.175289 19 8 0 -1.754195 1.178010 -0.155537 20 6 0 -0.754576 -0.736061 -0.809551 21 1 0 -0.435721 -1.461774 -1.542601 22 6 0 -0.681644 0.642991 -0.882326 23 1 0 -0.358824 1.211383 -1.745353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086627 0.000000 3 C 1.379394 2.137680 0.000000 4 H 2.131666 2.446764 1.088328 0.000000 5 C 1.410701 2.165901 2.405203 3.384803 0.000000 6 H 2.167919 2.492235 3.377668 4.262720 1.085833 7 C 2.395429 3.375790 2.727777 3.806991 1.387360 8 H 3.380741 4.271686 3.810904 4.884587 2.136224 9 C 2.885053 3.968682 2.548133 3.535599 2.497193 10 H 3.318315 4.335109 3.155897 4.101451 2.879195 11 H 3.877407 4.962855 3.398223 4.301264 3.403165 12 C 2.532652 3.502270 1.512257 2.216418 2.945938 13 H 3.354753 4.262405 2.149664 2.537211 3.780950 14 H 3.117312 3.971247 2.139787 2.551846 3.651967 15 O 3.039758 3.219993 3.000537 3.200310 3.422282 16 C 3.791148 3.998895 4.058156 4.483899 3.659158 17 H 4.826451 5.036019 4.923854 5.249101 4.719744 18 H 3.925176 3.885840 4.499617 4.906425 3.761229 19 O 3.641816 4.159703 3.939659 4.654869 3.056849 20 C 2.842763 3.445883 2.369468 2.782471 3.119970 21 H 3.417805 4.017942 2.517163 2.624804 3.927275 22 C 3.172335 3.948144 3.031630 3.783514 2.801532 23 H 3.996594 4.882859 3.690273 4.468006 3.493240 6 7 8 9 10 6 H 0.000000 7 C 2.154278 0.000000 8 H 2.468501 1.088348 0.000000 9 C 3.473063 1.516423 2.222187 0.000000 10 H 3.747018 2.120753 2.627333 1.097481 0.000000 11 H 4.301225 2.164283 2.484809 1.096454 1.748968 12 C 4.031655 2.552025 3.527073 1.557149 2.182742 13 H 4.845994 3.215435 4.084437 2.207819 2.988479 14 H 4.711409 3.371934 4.307378 2.183353 2.307057 15 O 3.818540 3.725429 4.384725 4.385058 5.337932 16 C 3.751355 3.835273 4.155100 4.827049 5.773247 17 H 4.829403 4.737547 4.971873 5.619793 6.625735 18 H 3.564815 4.243208 4.514313 5.414699 6.252151 19 O 3.198281 2.832753 2.913552 3.927862 4.846761 20 C 3.828641 2.969745 3.697013 3.283350 4.319303 21 H 4.754771 3.679986 4.468968 3.565500 4.590111 22 C 3.397710 2.214752 2.610833 2.840931 3.879962 23 H 4.128125 2.505710 2.642628 2.795977 3.823875 11 12 13 14 15 11 H 0.000000 12 C 2.202203 0.000000 13 H 2.365998 1.098724 0.000000 14 H 2.796240 1.098140 1.739610 0.000000 15 O 4.819496 3.939554 3.926215 4.912729 0.000000 16 C 5.132917 4.812943 4.842043 5.862026 1.428163 17 H 5.764646 5.568823 5.410475 6.634682 2.089583 18 H 5.856213 5.445340 5.638095 6.439936 2.057007 19 O 4.106633 4.325910 4.428211 5.402097 2.279817 20 C 3.576658 2.840457 2.671727 3.881995 1.380044 21 H 3.739248 2.756429 2.228083 3.674243 2.112468 22 C 2.937987 3.102614 3.073721 4.197718 2.252491 23 H 2.479647 3.309440 3.099922 4.349937 3.245367 16 17 18 19 20 16 C 0.000000 17 H 1.106569 0.000000 18 H 1.092672 1.805428 0.000000 19 O 1.411992 2.074665 2.062843 0.000000 20 C 2.222097 2.793186 3.096613 2.256244 0.000000 21 H 3.140233 3.484594 4.045713 3.260487 1.079671 22 C 2.238373 2.835695 3.105347 1.401725 1.382895 23 H 3.136297 3.499133 4.047954 2.115583 2.196562 21 22 23 21 H 0.000000 22 C 2.219566 0.000000 23 H 2.681938 1.082635 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891010 0.830551 1.398693 2 1 0 -0.522964 1.474818 2.192556 3 6 0 -1.221327 1.374071 0.174682 4 1 0 -1.157311 2.452269 0.041081 5 6 0 -0.753978 -0.568794 1.513286 6 1 0 -0.259392 -0.996322 2.380257 7 6 0 -0.985019 -1.335649 0.380448 8 1 0 -0.773744 -2.402640 0.417807 9 6 0 -2.080031 -0.904567 -0.575927 10 1 0 -3.039442 -1.188061 -0.124678 11 1 0 -2.017757 -1.463354 -1.517252 12 6 0 -2.064664 0.630520 -0.836670 13 1 0 -1.715486 0.859106 -1.853044 14 1 0 -3.091930 1.016999 -0.801039 15 8 0 1.761736 1.143664 -0.052179 16 6 0 2.600510 0.009458 0.170727 17 1 0 3.462201 0.024394 -0.523363 18 1 0 2.946730 0.029317 1.206907 19 8 0 1.806566 -1.135707 -0.057239 20 6 0 0.774556 0.684902 -0.900433 21 1 0 0.456012 1.334573 -1.701773 22 6 0 0.739669 -0.696753 -0.853405 23 1 0 0.454421 -1.347182 -1.670519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9688773 1.0025543 0.9304187 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.4852421843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999160 0.039131 0.000679 -0.012189 Ang= 4.70 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. 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) = -500.507458622 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0092 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 0.000002074 0.001079229 0.001876992 2 1 -0.000005988 0.000050043 -0.000062859 3 6 -0.000803275 -0.001580976 -0.001778578 4 1 0.000313604 -0.000076941 0.000287294 5 6 -0.000444675 -0.000512785 -0.000854807 6 1 -0.000120854 -0.000027584 -0.000015080 7 6 0.000896914 0.000957023 0.001039651 8 1 -0.000172355 -0.000044595 -0.000064611 9 6 -0.000971853 -0.001881566 -0.000999893 10 1 0.000310602 -0.000495194 -0.000033608 11 1 -0.000390689 -0.000493831 -0.000237731 12 6 0.001212955 0.001732526 -0.000293470 13 1 0.000370020 0.000322473 -0.000185729 14 1 0.000111417 0.000604722 0.000778075 15 8 -0.007155220 0.001265067 -0.000953625 16 6 -0.000794321 -0.003283468 0.003727877 17 1 0.001491131 -0.000971298 -0.000266783 18 1 -0.000052756 0.000888055 0.000327068 19 8 0.000544759 0.002436343 -0.000128455 20 6 0.006912978 -0.002783490 -0.000480768 21 1 -0.000404740 -0.000090702 -0.000187855 22 6 -0.001165525 0.002473768 -0.001930042 23 1 0.000315798 0.000433182 0.000436938 ------------------------------------------------------------------- Cartesian Forces: Max 0.007155220 RMS 0.001634724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004531913 RMS 0.000695802 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00057 0.00224 0.00296 0.00485 Eigenvalues --- 0.01335 0.01435 0.01491 0.01596 0.02272 Eigenvalues --- 0.02389 0.02507 0.02781 0.03167 0.03488 Eigenvalues --- 0.03557 0.03979 0.04261 0.04604 0.05110 Eigenvalues --- 0.05117 0.05406 0.07038 0.07096 0.07363 Eigenvalues --- 0.07388 0.07831 0.08400 0.09074 0.09400 Eigenvalues --- 0.09512 0.10002 0.10478 0.10883 0.11667 Eigenvalues --- 0.11710 0.12518 0.14427 0.18294 0.18869 Eigenvalues --- 0.22862 0.25257 0.25533 0.25569 0.28386 Eigenvalues --- 0.28818 0.29726 0.30232 0.31280 0.31675 Eigenvalues --- 0.31735 0.32547 0.33701 0.35078 0.35083 Eigenvalues --- 0.35787 0.35867 0.37156 0.38573 0.38887 Eigenvalues --- 0.41271 0.41344 0.43638 Eigenvectors required to have negative eigenvalues: R11 R6 D81 D79 D73 1 0.56219 0.56140 0.17691 -0.17049 0.15393 D66 R24 D5 D80 D30 1 -0.15132 -0.12347 -0.12070 0.11702 0.11529 RFO step: Lambda0=1.211912881D-05 Lambda=-1.34959245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04226203 RMS(Int)= 0.00131796 Iteration 2 RMS(Cart)= 0.00175619 RMS(Int)= 0.00046979 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00046979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05343 -0.00007 0.00000 -0.00038 -0.00038 2.05305 R2 2.60668 0.00164 0.00000 0.00618 0.00630 2.61298 R3 2.66584 -0.00030 0.00000 -0.00053 -0.00028 2.66556 R4 2.05664 0.00004 0.00000 0.00006 0.00006 2.05670 R5 2.85775 0.00107 0.00000 0.00447 0.00445 2.86220 R6 4.47765 0.00006 0.00000 -0.07177 -0.07192 4.40572 R7 2.05193 0.00003 0.00000 0.00068 0.00068 2.05261 R8 2.62173 -0.00023 0.00000 -0.00574 -0.00562 2.61611 R9 2.05668 -0.00001 0.00000 -0.00048 -0.00048 2.05620 R10 2.86562 0.00070 0.00000 -0.00202 -0.00206 2.86357 R11 4.18528 -0.00031 0.00000 0.09636 0.09641 4.28168 R12 2.07394 0.00012 0.00000 0.00094 0.00094 2.07488 R13 2.07200 0.00001 0.00000 0.00043 0.00043 2.07243 R14 2.94259 -0.00171 0.00000 -0.00428 -0.00437 2.93822 R15 2.07629 -0.00003 0.00000 -0.00084 -0.00084 2.07544 R16 2.07518 -0.00005 0.00000 -0.00076 -0.00076 2.07442 R17 2.69884 -0.00179 0.00000 -0.01359 -0.01389 2.68495 R18 2.60790 0.00453 0.00000 0.02221 0.02190 2.62981 R19 2.09111 -0.00092 0.00000 -0.00402 -0.00402 2.08709 R20 2.06485 0.00039 0.00000 0.00236 0.00236 2.06721 R21 2.66828 0.00291 0.00000 0.01701 0.01730 2.68558 R22 2.64888 0.00140 0.00000 -0.01012 -0.00980 2.63908 R23 2.04028 0.00007 0.00000 0.00113 0.00113 2.04141 R24 2.61329 0.00241 0.00000 0.00414 0.00396 2.61725 R25 2.04588 -0.00003 0.00000 -0.00233 -0.00233 2.04355 A1 2.08951 0.00009 0.00000 0.00221 0.00228 2.09179 A2 2.08965 0.00008 0.00000 0.00083 0.00091 2.09056 A3 2.07853 -0.00016 0.00000 -0.00445 -0.00462 2.07391 A4 2.07739 0.00005 0.00000 -0.00050 -0.00066 2.07674 A5 2.13322 -0.00054 0.00000 -0.01105 -0.01179 2.12143 A6 1.65721 -0.00016 0.00000 0.02019 0.02038 1.67760 A7 2.02396 0.00042 0.00000 -0.00137 -0.00134 2.02262 A8 1.75473 0.00024 0.00000 -0.00176 -0.00157 1.75316 A9 1.59409 0.00014 0.00000 0.01938 0.01919 1.61328 A10 2.09401 -0.00017 0.00000 -0.00283 -0.00275 2.09126 A11 2.05532 0.00042 0.00000 0.00870 0.00852 2.06385 A12 2.10619 -0.00020 0.00000 -0.00475 -0.00468 2.10151 A13 2.07321 -0.00003 0.00000 0.00344 0.00329 2.07650 A14 2.06928 -0.00027 0.00000 0.01538 0.01444 2.08372 A15 1.73733 0.00010 0.00000 -0.02156 -0.02136 1.71597 A16 2.02698 0.00043 0.00000 0.00265 0.00264 2.02962 A17 1.72214 -0.00023 0.00000 0.00206 0.00214 1.72428 A18 1.70012 -0.00013 0.00000 -0.02339 -0.02328 1.67684 A19 1.87393 -0.00012 0.00000 0.00043 0.00076 1.87469 A20 1.93431 0.00009 0.00000 -0.00155 -0.00110 1.93321 A21 1.95922 0.00074 0.00000 0.00946 0.00821 1.96743 A22 1.84523 0.00032 0.00000 -0.00073 -0.00093 1.84430 A23 1.90936 -0.00068 0.00000 -0.00750 -0.00711 1.90225 A24 1.93702 -0.00039 0.00000 -0.00087 -0.00055 1.93647 A25 1.95869 0.00007 0.00000 0.00796 0.00681 1.96550 A26 1.91678 0.00020 0.00000 0.00079 0.00112 1.91790 A27 1.90385 0.00010 0.00000 -0.00762 -0.00722 1.89664 A28 1.94243 -0.00029 0.00000 -0.00462 -0.00434 1.93808 A29 1.90953 -0.00030 0.00000 -0.00346 -0.00303 1.90649 A30 1.82770 0.00022 0.00000 0.00661 0.00642 1.83412 A31 1.82559 0.00096 0.00000 0.02645 0.02369 1.84928 A32 1.92700 -0.00165 0.00000 -0.01317 -0.01275 1.91425 A33 1.89618 0.00102 0.00000 0.01781 0.01824 1.91442 A34 1.86362 0.00043 0.00000 0.00970 0.00802 1.87164 A35 1.92606 0.00066 0.00000 0.00384 0.00381 1.92986 A36 1.92574 -0.00031 0.00000 -0.00823 -0.00789 1.91785 A37 1.92411 -0.00016 0.00000 -0.00955 -0.00919 1.91492 A38 1.83973 0.00027 0.00000 0.00992 0.00840 1.84813 A39 1.79975 0.00127 0.00000 0.00915 0.00960 1.80935 A40 1.48392 0.00011 0.00000 0.03105 0.03131 1.51523 A41 1.82752 -0.00002 0.00000 0.02603 0.02569 1.85321 A42 2.05694 0.00042 0.00000 -0.01755 -0.01785 2.03909 A43 1.90633 -0.00108 0.00000 -0.00512 -0.00646 1.89987 A44 2.23825 0.00018 0.00000 -0.00711 -0.00820 2.23005 A45 1.75783 0.00014 0.00000 0.00533 0.00637 1.76420 A46 1.90372 -0.00030 0.00000 -0.02194 -0.02251 1.88121 A47 1.61280 -0.00019 0.00000 -0.03919 -0.03869 1.57411 A48 1.88913 0.00003 0.00000 0.01271 0.01189 1.90103 A49 2.02761 0.00009 0.00000 0.00372 0.00320 2.03081 A50 2.19103 0.00012 0.00000 0.01977 0.01890 2.20993 D1 -0.05632 -0.00016 0.00000 -0.02494 -0.02499 -0.08131 D2 -2.85459 0.00001 0.00000 0.01941 0.01912 -2.83547 D3 1.77546 0.00003 0.00000 -0.01505 -0.01475 1.76072 D4 -2.95670 -0.00023 0.00000 -0.01849 -0.01854 -2.97523 D5 0.52821 -0.00005 0.00000 0.02586 0.02558 0.55379 D6 -1.12492 -0.00003 0.00000 -0.00859 -0.00829 -1.13321 D7 -0.02749 0.00007 0.00000 0.00608 0.00609 -0.02140 D8 -2.92033 -0.00011 0.00000 0.00183 0.00181 -2.91852 D9 2.87287 0.00013 0.00000 -0.00019 -0.00017 2.87270 D10 -0.01997 -0.00005 0.00000 -0.00443 -0.00444 -0.02441 D11 -0.34730 -0.00013 0.00000 -0.07338 -0.07333 -0.42063 D12 -2.51766 0.00004 0.00000 -0.07368 -0.07342 -2.59108 D13 1.77173 -0.00039 0.00000 -0.07779 -0.07771 1.69402 D14 3.12782 0.00011 0.00000 -0.03053 -0.03070 3.09711 D15 0.95746 0.00027 0.00000 -0.03083 -0.03080 0.92666 D16 -1.03634 -0.00016 0.00000 -0.03494 -0.03508 -1.07142 D17 1.34050 -0.00028 0.00000 -0.03815 -0.03845 1.30205 D18 -0.82985 -0.00011 0.00000 -0.03845 -0.03854 -0.86840 D19 -2.82366 -0.00054 0.00000 -0.04256 -0.04283 -2.86649 D20 -0.89712 0.00038 0.00000 -0.04575 -0.04531 -0.94242 D21 -2.94733 -0.00010 0.00000 -0.03469 -0.03458 -2.98191 D22 1.09693 -0.00032 0.00000 -0.03806 -0.03856 1.05837 D23 1.21061 0.00044 0.00000 -0.04123 -0.04077 1.16984 D24 -0.83960 -0.00004 0.00000 -0.03017 -0.03004 -0.86964 D25 -3.07853 -0.00026 0.00000 -0.03354 -0.03402 -3.11255 D26 -3.03527 0.00092 0.00000 -0.03858 -0.03804 -3.07331 D27 1.19771 0.00044 0.00000 -0.02751 -0.02731 1.17039 D28 -1.04122 0.00022 0.00000 -0.03088 -0.03130 -1.07252 D29 3.02017 0.00010 0.00000 -0.01634 -0.01631 3.00386 D30 -0.63425 0.00050 0.00000 0.02922 0.02944 -0.60481 D31 1.17931 0.00032 0.00000 -0.00661 -0.00674 1.17256 D32 0.12915 -0.00008 0.00000 -0.02092 -0.02091 0.10824 D33 2.75791 0.00031 0.00000 0.02464 0.02484 2.78276 D34 -1.71171 0.00014 0.00000 -0.01119 -0.01135 -1.72306 D35 -1.34204 0.00005 0.00000 -0.07488 -0.07491 -1.41695 D36 2.93384 -0.00032 0.00000 -0.07345 -0.07366 2.86018 D37 0.75698 -0.00043 0.00000 -0.07819 -0.07826 0.67872 D38 1.30005 0.00031 0.00000 -0.03040 -0.03029 1.26976 D39 -0.70726 -0.00006 0.00000 -0.02898 -0.02904 -0.73630 D40 -2.88412 -0.00017 0.00000 -0.03372 -0.03364 -2.91776 D41 3.10618 0.00009 0.00000 -0.03991 -0.03964 3.06653 D42 1.09887 -0.00028 0.00000 -0.03849 -0.03839 1.06047 D43 -1.07799 -0.00039 0.00000 -0.04323 -0.04300 -1.12099 D44 1.08984 -0.00020 0.00000 -0.03099 -0.03123 1.05861 D45 -0.89519 -0.00019 0.00000 -0.03978 -0.03926 -0.93445 D46 3.13556 -0.00013 0.00000 -0.03558 -0.03597 3.09959 D47 -1.02731 -0.00013 0.00000 -0.02916 -0.02939 -1.05671 D48 -3.01234 -0.00012 0.00000 -0.03794 -0.03743 -3.04977 D49 1.01840 -0.00006 0.00000 -0.03375 -0.03413 0.98427 D50 -3.08650 -0.00049 0.00000 -0.02672 -0.02708 -3.11358 D51 1.21166 -0.00049 0.00000 -0.03550 -0.03511 1.17655 D52 -1.04078 -0.00043 0.00000 -0.03131 -0.03182 -1.07260 D53 -0.26004 0.00037 0.00000 0.09257 0.09271 -0.16733 D54 1.89602 0.00048 0.00000 0.09602 0.09594 1.99197 D55 -2.37581 0.00040 0.00000 0.09935 0.09946 -2.27635 D56 1.81831 0.00023 0.00000 0.09408 0.09408 1.91239 D57 -2.30881 0.00034 0.00000 0.09754 0.09732 -2.21149 D58 -0.29746 0.00027 0.00000 0.10086 0.10084 -0.19662 D59 -2.43540 -0.00001 0.00000 0.08818 0.08839 -2.34701 D60 -0.27934 0.00010 0.00000 0.09163 0.09163 -0.18771 D61 1.73201 0.00003 0.00000 0.09496 0.09515 1.82716 D62 1.66806 0.00021 0.00000 0.10319 0.10302 1.77108 D63 -2.50074 0.00066 0.00000 0.11116 0.11136 -2.38938 D64 -0.42573 0.00125 0.00000 0.11467 0.11487 -0.31086 D65 2.25772 -0.00108 0.00000 -0.07563 -0.07654 2.18118 D66 -2.43228 -0.00017 0.00000 -0.03911 -0.03994 -2.47222 D67 0.32146 -0.00123 0.00000 -0.10722 -0.10748 0.21398 D68 0.36847 -0.00067 0.00000 -0.07881 -0.07884 0.28963 D69 -1.72614 0.00123 0.00000 -0.06414 -0.06385 -1.78999 D70 2.42521 0.00071 0.00000 -0.05709 -0.05738 2.36783 D71 -2.16776 0.00048 0.00000 0.03048 0.03058 -2.13718 D72 -0.17169 0.00022 0.00000 0.01301 0.01265 -0.15905 D73 2.40353 0.00060 0.00000 0.07157 0.07070 2.47424 D74 -0.11760 0.00007 0.00000 0.04491 0.04488 -0.07272 D75 -2.01530 0.00004 0.00000 0.04290 0.04253 -1.97277 D76 1.75955 -0.00037 0.00000 -0.01569 -0.01629 1.74326 D77 1.80017 0.00107 0.00000 0.06534 0.06519 1.86536 D78 -0.09753 0.00103 0.00000 0.06333 0.06285 -0.03468 D79 -2.60587 0.00062 0.00000 0.00474 0.00402 -2.60184 D80 -1.78120 -0.00012 0.00000 -0.01483 -0.01460 -1.79580 D81 2.60429 -0.00016 0.00000 -0.01684 -0.01694 2.58734 D82 0.09595 -0.00057 0.00000 -0.07543 -0.07576 0.02018 Item Value Threshold Converged? Maximum Force 0.004532 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.189431 0.001800 NO RMS Displacement 0.042201 0.001200 NO Predicted change in Energy=-8.530665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816846 -0.712991 1.531513 2 1 0 0.385983 -1.266409 2.361217 3 6 0 1.154646 -1.373918 0.364892 4 1 0 1.053517 -2.456796 0.323936 5 6 0 0.752934 0.696073 1.520814 6 1 0 0.255893 1.220404 2.331889 7 6 0 1.061562 1.357082 0.344235 8 1 0 0.892202 2.430141 0.282469 9 6 0 2.133782 0.793372 -0.566158 10 1 0 3.105678 1.104931 -0.161299 11 1 0 2.071274 1.242186 -1.564843 12 6 0 2.094925 -0.758681 -0.650691 13 1 0 1.823227 -1.091916 -1.661308 14 1 0 3.104216 -1.155484 -0.480673 15 8 0 -1.792253 -1.120485 -0.031334 16 6 0 -2.579222 0.044328 0.175054 17 1 0 -3.466386 0.015034 -0.482118 18 1 0 -2.880395 0.104358 1.224984 19 8 0 -1.769112 1.164017 -0.156128 20 6 0 -0.732030 -0.727113 -0.842403 21 1 0 -0.412519 -1.426938 -1.600780 22 6 0 -0.699680 0.656419 -0.897061 23 1 0 -0.360310 1.261449 -1.726636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086427 0.000000 3 C 1.382728 2.141896 0.000000 4 H 2.134271 2.452170 1.088361 0.000000 5 C 1.410553 2.166163 2.404660 3.385772 0.000000 6 H 2.166399 2.490386 3.377475 4.264959 1.086193 7 C 2.398899 3.377474 2.732663 3.813940 1.384386 8 H 3.383056 4.271058 3.813992 4.889775 2.135390 9 C 2.898908 3.983343 2.553958 3.538761 2.504328 10 H 3.377750 4.402622 3.198138 4.139168 2.920971 11 H 3.870882 4.954514 3.377585 4.276188 3.399638 12 C 2.529345 3.499980 1.514611 2.217661 2.938143 13 H 3.369048 4.275140 2.152210 2.529139 3.803726 14 H 3.078433 3.934137 2.136238 2.558549 3.600380 15 O 3.068541 3.238874 2.984199 3.163914 3.490992 16 C 3.734540 3.910215 3.998654 4.413001 3.652274 17 H 4.788612 4.956551 4.899036 5.214326 4.719980 18 H 3.798897 3.720115 4.382536 4.779860 3.693065 19 O 3.613650 4.109553 3.906525 4.616057 3.064608 20 C 2.834554 3.435692 2.331409 2.745966 3.132950 21 H 3.439813 4.044848 2.514494 2.629524 3.950925 22 C 3.173815 3.936027 3.025445 3.775797 2.820953 23 H 3.987435 4.863904 3.689815 4.475388 3.479209 6 7 8 9 10 6 H 0.000000 7 C 2.149081 0.000000 8 H 2.463427 1.088097 0.000000 9 C 3.479582 1.515335 2.222769 0.000000 10 H 3.788217 2.120744 2.617744 1.097980 0.000000 11 H 4.298907 2.162706 2.492791 1.096683 1.748933 12 C 4.024251 2.556202 3.533542 1.554839 2.175816 13 H 4.873292 3.255753 4.129160 2.202296 2.953107 14 H 4.654921 3.341541 4.281600 2.178781 2.282866 15 O 3.906339 3.797848 4.462255 4.400300 5.381366 16 C 3.751395 3.873919 4.213600 4.829375 5.792762 17 H 4.819431 4.794399 5.041292 5.654623 6.669544 18 H 3.508148 4.228955 4.531015 5.368883 6.225431 19 O 3.208434 2.881033 2.979603 3.941838 4.875150 20 C 3.852914 2.994820 3.724476 3.255928 4.306773 21 H 4.787596 3.702264 4.486199 3.533252 4.567294 22 C 3.414281 2.265770 2.659223 2.856004 3.901699 23 H 4.105242 2.513835 2.640289 2.790394 3.806290 11 12 13 14 15 11 H 0.000000 12 C 2.199933 0.000000 13 H 2.349227 1.098277 0.000000 14 H 2.826874 1.097737 1.743236 0.000000 15 O 4.781288 3.952804 3.966022 4.917168 0.000000 16 C 5.107760 4.813972 4.903553 5.845596 1.420812 17 H 5.774416 5.617405 5.531350 6.674049 2.072518 18 H 5.796276 5.386725 5.646753 6.349176 2.064613 19 O 4.091351 4.344208 4.501078 5.406916 2.288025 20 C 3.501225 2.833624 2.707956 3.877001 1.391635 21 H 3.646196 2.763424 2.261518 3.700777 2.112047 22 C 2.909852 3.142137 3.163196 4.233910 2.258449 23 H 2.437037 3.356600 3.210986 4.404194 3.255476 16 17 18 19 20 16 C 0.000000 17 H 1.104443 0.000000 18 H 1.093921 1.807086 0.000000 19 O 1.421147 2.075372 2.065259 0.000000 20 C 2.245542 2.856097 3.095304 2.263379 0.000000 21 H 3.164303 3.557639 4.052187 3.261965 1.080267 22 C 2.248725 2.870230 3.092470 1.396540 1.384990 23 H 3.165655 3.570726 4.049907 2.112040 2.207809 21 22 23 21 H 0.000000 22 C 2.217670 0.000000 23 H 2.691838 1.081400 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853302 0.770281 1.435928 2 1 0 -0.452518 1.366069 2.251240 3 6 0 -1.166636 1.373687 0.231909 4 1 0 -1.077736 2.454916 0.144903 5 6 0 -0.771787 -0.636854 1.490563 6 1 0 -0.291080 -1.117574 2.337702 7 6 0 -1.039422 -1.353989 0.337041 8 1 0 -0.855222 -2.426346 0.328390 9 6 0 -2.092765 -0.846167 -0.626715 10 1 0 -3.071637 -1.152421 -0.234822 11 1 0 -1.996994 -1.338351 -1.602059 12 6 0 -2.070669 0.700930 -0.780103 13 1 0 -1.775093 0.992238 -1.796954 14 1 0 -3.089103 1.091243 -0.655705 15 8 0 1.793037 1.142695 -0.072096 16 6 0 2.588232 -0.000950 0.207989 17 1 0 3.492901 0.010906 -0.425437 18 1 0 2.860809 -0.009835 1.267369 19 8 0 1.801481 -1.145207 -0.094267 20 6 0 0.760698 0.699090 -0.893156 21 1 0 0.453814 1.359875 -1.690754 22 6 0 0.746903 -0.685813 -0.886191 23 1 0 0.438202 -1.331912 -1.696554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9571054 0.9994907 0.9278853 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3474179840 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.019655 -0.000846 0.006242 Ang= -2.37 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. 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) = -500.508164751 A.U. after 12 cycles NFock= 12 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 0.000278278 -0.000310933 -0.000214024 2 1 -0.000017667 0.000002941 -0.000009332 3 6 -0.000216752 0.000386967 0.000033005 4 1 -0.000090971 0.000029960 0.000019621 5 6 -0.000150064 0.000136112 -0.000179173 6 1 0.000039387 0.000021415 0.000015664 7 6 0.000353604 -0.000023052 0.000388180 8 1 0.000063348 -0.000000440 -0.000062602 9 6 0.000131904 0.000051707 0.000349552 10 1 0.000069923 0.000224756 -0.000345100 11 1 -0.000301351 -0.000076200 0.000014240 12 6 -0.000218902 -0.000297196 -0.000067047 13 1 0.000303524 -0.000193290 -0.000067930 14 1 -0.000004964 0.000073330 0.000271774 15 8 0.001389728 -0.000496156 -0.000159301 16 6 0.000413166 0.000756662 -0.000964343 17 1 -0.000386373 0.000228534 0.000168864 18 1 0.000180105 -0.000177059 -0.000076368 19 8 -0.000080561 -0.000621869 -0.000062880 20 6 -0.001261530 0.000896414 0.000710219 21 1 -0.000076449 0.000149749 -0.000103437 22 6 -0.000462862 -0.000782406 0.000251648 23 1 0.000045480 0.000020054 0.000088772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389728 RMS 0.000380052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175490 RMS 0.000176304 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00000 0.00261 0.00297 0.00498 Eigenvalues --- 0.01336 0.01436 0.01491 0.01596 0.02275 Eigenvalues --- 0.02400 0.02509 0.02787 0.03169 0.03496 Eigenvalues --- 0.03572 0.03982 0.04261 0.04614 0.05118 Eigenvalues --- 0.05128 0.05421 0.07050 0.07104 0.07365 Eigenvalues --- 0.07393 0.07834 0.08405 0.09102 0.09451 Eigenvalues --- 0.09528 0.10042 0.10480 0.10895 0.11674 Eigenvalues --- 0.11713 0.12581 0.14459 0.18430 0.18912 Eigenvalues --- 0.23079 0.25285 0.25656 0.25763 0.28441 Eigenvalues --- 0.29175 0.29733 0.30239 0.31288 0.31680 Eigenvalues --- 0.31843 0.32550 0.33706 0.35079 0.35085 Eigenvalues --- 0.35788 0.35868 0.37323 0.38574 0.38921 Eigenvalues --- 0.41312 0.41435 0.43656 Eigenvectors required to have negative eigenvalues: R11 R6 D81 D79 D73 1 0.56353 0.56024 0.17574 -0.17180 0.15411 D66 R24 D5 D30 D37 1 -0.15316 -0.12405 -0.11904 0.11679 -0.11534 RFO step: Lambda0=3.108653781D-06 Lambda=-6.07579284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07641422 RMS(Int)= 0.00748260 Iteration 2 RMS(Cart)= 0.00697784 RMS(Int)= 0.00102203 Iteration 3 RMS(Cart)= 0.00006750 RMS(Int)= 0.00101979 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05305 0.00000 0.00000 -0.00029 -0.00029 2.05276 R2 2.61298 -0.00032 0.00000 -0.00085 -0.00059 2.61239 R3 2.66556 0.00010 0.00000 -0.00082 -0.00039 2.66517 R4 2.05670 -0.00002 0.00000 -0.00031 -0.00031 2.05639 R5 2.86220 -0.00018 0.00000 -0.00224 -0.00238 2.85982 R6 4.40572 0.00011 0.00000 -0.06608 -0.06618 4.33954 R7 2.05261 0.00000 0.00000 0.00014 0.00014 2.05275 R8 2.61611 -0.00017 0.00000 -0.00144 -0.00129 2.61482 R9 2.05620 -0.00001 0.00000 0.00050 0.00050 2.05670 R10 2.86357 -0.00013 0.00000 -0.00142 -0.00135 2.86222 R11 4.28168 0.00024 0.00000 0.03994 0.03984 4.32153 R12 2.07488 0.00000 0.00000 -0.00075 -0.00075 2.07413 R13 2.07243 -0.00003 0.00000 0.00192 0.00192 2.07435 R14 2.93822 0.00009 0.00000 0.00651 0.00642 2.94464 R15 2.07544 0.00005 0.00000 -0.00160 -0.00160 2.07384 R16 2.07442 0.00001 0.00000 0.00057 0.00057 2.07499 R17 2.68495 0.00028 0.00000 0.00558 0.00608 2.69102 R18 2.62981 -0.00118 0.00000 -0.00783 -0.00797 2.62184 R19 2.08709 0.00020 0.00000 0.00299 0.00299 2.09008 R20 2.06721 -0.00013 0.00000 -0.00189 -0.00189 2.06532 R21 2.68558 -0.00078 0.00000 -0.01060 -0.01018 2.67540 R22 2.63908 -0.00056 0.00000 -0.00639 -0.00662 2.63246 R23 2.04141 -0.00005 0.00000 0.00167 0.00167 2.04308 R24 2.61725 -0.00068 0.00000 -0.00370 -0.00462 2.61263 R25 2.04355 -0.00004 0.00000 -0.00047 -0.00047 2.04308 A1 2.09179 0.00000 0.00000 0.00541 0.00595 2.09775 A2 2.09056 0.00000 0.00000 -0.00067 -0.00007 2.09050 A3 2.07391 -0.00001 0.00000 -0.00457 -0.00569 2.06822 A4 2.07674 -0.00001 0.00000 -0.00114 -0.00107 2.07566 A5 2.12143 0.00008 0.00000 -0.01692 -0.01945 2.10198 A6 1.67760 -0.00001 0.00000 0.01993 0.02081 1.69841 A7 2.02262 -0.00009 0.00000 0.00123 0.00254 2.02516 A8 1.75316 -0.00001 0.00000 -0.01823 -0.01795 1.73521 A9 1.61328 0.00009 0.00000 0.04198 0.04117 1.65444 A10 2.09126 0.00004 0.00000 0.00007 0.00073 2.09199 A11 2.06385 -0.00006 0.00000 0.00488 0.00365 2.06750 A12 2.10151 0.00002 0.00000 -0.00562 -0.00503 2.09648 A13 2.07650 0.00003 0.00000 -0.00016 0.00000 2.07650 A14 2.08372 0.00007 0.00000 0.02646 0.02439 2.10811 A15 1.71597 -0.00009 0.00000 -0.01635 -0.01543 1.70054 A16 2.02962 -0.00008 0.00000 -0.00966 -0.00849 2.02113 A17 1.72428 0.00001 0.00000 0.01415 0.01432 1.73860 A18 1.67684 0.00003 0.00000 -0.03421 -0.03496 1.64188 A19 1.87469 0.00002 0.00000 0.01364 0.01531 1.89000 A20 1.93321 -0.00001 0.00000 -0.01656 -0.01469 1.91851 A21 1.96743 -0.00006 0.00000 0.00609 0.00021 1.96764 A22 1.84430 -0.00004 0.00000 -0.00746 -0.00827 1.83603 A23 1.90225 0.00013 0.00000 0.00657 0.00826 1.91050 A24 1.93647 -0.00002 0.00000 -0.00215 -0.00054 1.93593 A25 1.96550 -0.00004 0.00000 0.00850 0.00243 1.96792 A26 1.91790 -0.00001 0.00000 0.00579 0.00778 1.92569 A27 1.89664 0.00001 0.00000 -0.01583 -0.01407 1.88256 A28 1.93808 0.00006 0.00000 -0.00039 0.00127 1.93935 A29 1.90649 0.00001 0.00000 -0.00366 -0.00176 1.90473 A30 1.83412 -0.00003 0.00000 0.00477 0.00387 1.83799 A31 1.84928 -0.00035 0.00000 -0.01300 -0.01397 1.83532 A32 1.91425 0.00039 0.00000 0.01308 0.01330 1.92755 A33 1.91442 -0.00032 0.00000 -0.01265 -0.01271 1.90171 A34 1.87164 0.00007 0.00000 -0.00215 -0.00252 1.86912 A35 1.92986 -0.00011 0.00000 -0.00343 -0.00342 1.92645 A36 1.91785 0.00004 0.00000 0.00404 0.00417 1.92202 A37 1.91492 -0.00006 0.00000 0.00115 0.00113 1.91605 A38 1.84813 -0.00016 0.00000 -0.00480 -0.00607 1.84206 A39 1.80935 -0.00025 0.00000 -0.03746 -0.03649 1.77286 A40 1.51523 0.00008 0.00000 0.03428 0.03537 1.55059 A41 1.85321 -0.00001 0.00000 0.01359 0.01194 1.86515 A42 2.03909 -0.00015 0.00000 0.00350 0.00395 2.04305 A43 1.89987 0.00033 0.00000 0.00541 0.00570 1.90557 A44 2.23005 -0.00013 0.00000 -0.01749 -0.01835 2.21170 A45 1.76420 -0.00006 0.00000 0.02731 0.02855 1.79275 A46 1.88121 0.00008 0.00000 -0.00644 -0.00825 1.87296 A47 1.57411 -0.00006 0.00000 -0.02676 -0.02615 1.54796 A48 1.90103 0.00004 0.00000 -0.00467 -0.00458 1.89645 A49 2.03081 -0.00003 0.00000 0.00663 0.00697 2.03778 A50 2.20993 0.00000 0.00000 0.00424 0.00378 2.21371 D1 -0.08131 -0.00003 0.00000 -0.01223 -0.01236 -0.09367 D2 -2.83547 0.00006 0.00000 0.03750 0.03661 -2.79886 D3 1.76072 -0.00005 0.00000 -0.02186 -0.02114 1.73958 D4 -2.97523 -0.00001 0.00000 -0.01290 -0.01323 -2.98846 D5 0.55379 0.00007 0.00000 0.03682 0.03575 0.58954 D6 -1.13321 -0.00004 0.00000 -0.02254 -0.02200 -1.15521 D7 -0.02140 0.00000 0.00000 0.02848 0.02848 0.00707 D8 -2.91852 0.00001 0.00000 0.03227 0.03210 -2.88641 D9 2.87270 -0.00001 0.00000 0.03004 0.03022 2.90292 D10 -0.02441 0.00000 0.00000 0.03383 0.03384 0.00943 D11 -0.42063 -0.00011 0.00000 -0.16140 -0.16128 -0.58191 D12 -2.59108 -0.00015 0.00000 -0.17139 -0.17064 -2.76172 D13 1.69402 -0.00012 0.00000 -0.17146 -0.17158 1.52244 D14 3.09711 -0.00004 0.00000 -0.11279 -0.11308 2.98403 D15 0.92666 -0.00009 0.00000 -0.12278 -0.12245 0.80422 D16 -1.07142 -0.00005 0.00000 -0.12284 -0.12339 -1.19481 D17 1.30205 -0.00006 0.00000 -0.11383 -0.11448 1.18757 D18 -0.86840 -0.00011 0.00000 -0.12382 -0.12384 -0.99224 D19 -2.86649 -0.00007 0.00000 -0.12388 -0.12478 -2.99127 D20 -0.94242 -0.00020 0.00000 -0.06286 -0.06270 -1.00512 D21 -2.98191 -0.00005 0.00000 -0.07258 -0.07234 -3.05425 D22 1.05837 0.00005 0.00000 -0.06752 -0.06744 0.99093 D23 1.16984 -0.00022 0.00000 -0.06278 -0.06245 1.10739 D24 -0.86964 -0.00007 0.00000 -0.07249 -0.07209 -0.94173 D25 -3.11255 0.00004 0.00000 -0.06743 -0.06719 3.10345 D26 -3.07331 -0.00029 0.00000 -0.05450 -0.05328 -3.12659 D27 1.17039 -0.00014 0.00000 -0.06422 -0.06293 1.10747 D28 -1.07252 -0.00004 0.00000 -0.05916 -0.05802 -1.13054 D29 3.00386 -0.00006 0.00000 -0.01802 -0.01773 2.98613 D30 -0.60481 -0.00002 0.00000 0.01846 0.01956 -0.58525 D31 1.17256 -0.00003 0.00000 -0.02469 -0.02520 1.14736 D32 0.10824 -0.00005 0.00000 -0.01504 -0.01494 0.09330 D33 2.78276 -0.00002 0.00000 0.02144 0.02235 2.80511 D34 -1.72306 -0.00002 0.00000 -0.02171 -0.02241 -1.74547 D35 -1.41695 -0.00016 0.00000 -0.16840 -0.16836 -1.58531 D36 2.86018 -0.00011 0.00000 -0.15858 -0.15933 2.70085 D37 0.67872 -0.00003 0.00000 -0.14748 -0.14752 0.53119 D38 1.26976 -0.00010 0.00000 -0.13073 -0.13033 1.13943 D39 -0.73630 -0.00005 0.00000 -0.12091 -0.12130 -0.85760 D40 -2.91776 0.00003 0.00000 -0.10982 -0.10949 -3.02725 D41 3.06653 -0.00009 0.00000 -0.13497 -0.13408 2.93245 D42 1.06047 -0.00004 0.00000 -0.12514 -0.12505 0.93542 D43 -1.12099 0.00005 0.00000 -0.11405 -0.11324 -1.23423 D44 1.05861 0.00001 0.00000 -0.06418 -0.06421 0.99440 D45 -0.93445 -0.00004 0.00000 -0.06869 -0.06865 -1.00310 D46 3.09959 -0.00005 0.00000 -0.06049 -0.06035 3.03924 D47 -1.05671 -0.00001 0.00000 -0.06336 -0.06372 -1.12042 D48 -3.04977 -0.00006 0.00000 -0.06787 -0.06816 -3.11793 D49 0.98427 -0.00006 0.00000 -0.05967 -0.05986 0.92441 D50 -3.11358 0.00006 0.00000 -0.04834 -0.04961 3.11999 D51 1.17655 0.00001 0.00000 -0.05285 -0.05405 1.12249 D52 -1.07260 0.00001 0.00000 -0.04465 -0.04576 -1.11836 D53 -0.16733 0.00008 0.00000 0.20153 0.20141 0.03408 D54 1.99197 0.00008 0.00000 0.21513 0.21445 2.20642 D55 -2.27635 0.00009 0.00000 0.21853 0.21882 -2.05753 D56 1.91239 0.00015 0.00000 0.22686 0.22649 2.13888 D57 -2.21149 0.00015 0.00000 0.24046 0.23953 -1.97197 D58 -0.19662 0.00016 0.00000 0.24386 0.24390 0.04728 D59 -2.34701 0.00016 0.00000 0.22049 0.22103 -2.12598 D60 -0.18771 0.00016 0.00000 0.23409 0.23407 0.04636 D61 1.82716 0.00017 0.00000 0.23749 0.23845 2.06561 D62 1.77108 0.00011 0.00000 -0.03737 -0.03739 1.73369 D63 -2.38938 0.00001 0.00000 -0.04135 -0.04135 -2.43073 D64 -0.31086 -0.00019 0.00000 -0.04823 -0.04839 -0.35925 D65 2.18118 0.00015 0.00000 0.01705 0.01576 2.19694 D66 -2.47222 0.00007 0.00000 0.03804 0.03835 -2.43387 D67 0.21398 0.00015 0.00000 0.01715 0.01716 0.23114 D68 0.28963 0.00014 0.00000 0.06128 0.06159 0.35123 D69 -1.78999 -0.00039 0.00000 0.04459 0.04474 -1.74525 D70 2.36783 -0.00024 0.00000 0.04551 0.04557 2.41340 D71 -2.13718 -0.00015 0.00000 -0.05388 -0.05256 -2.18974 D72 -0.15905 -0.00007 0.00000 -0.05025 -0.05035 -0.20940 D73 2.47424 -0.00004 0.00000 -0.03907 -0.03926 2.43498 D74 -0.07272 0.00002 0.00000 0.08013 0.08027 0.00755 D75 -1.97277 0.00003 0.00000 0.05386 0.05342 -1.91935 D76 1.74326 0.00001 0.00000 0.04077 0.04012 1.78338 D77 1.86536 -0.00012 0.00000 0.04610 0.04664 1.91200 D78 -0.03468 -0.00011 0.00000 0.01983 0.01978 -0.01490 D79 -2.60184 -0.00013 0.00000 0.00675 0.00649 -2.59535 D80 -1.79580 -0.00003 0.00000 0.03047 0.03139 -1.76441 D81 2.58734 -0.00001 0.00000 0.00420 0.00454 2.59188 D82 0.02018 -0.00003 0.00000 -0.00889 -0.00876 0.01143 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.387761 0.001800 NO RMS Displacement 0.079129 0.001200 NO Predicted change in Energy=-5.870754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789384 -0.707094 1.529537 2 1 0 0.324523 -1.245290 2.350660 3 6 0 1.104030 -1.366323 0.355871 4 1 0 0.960426 -2.443683 0.302538 5 6 0 0.798469 0.703223 1.532479 6 1 0 0.346788 1.245295 2.358386 7 6 0 1.110950 1.363056 0.357059 8 1 0 0.979148 2.442255 0.307189 9 6 0 2.106155 0.774529 -0.621348 10 1 0 3.104529 1.152663 -0.366493 11 1 0 1.904870 1.152081 -1.632228 12 6 0 2.120491 -0.783518 -0.601928 13 1 0 1.973523 -1.192846 -1.609498 14 1 0 3.114568 -1.130426 -0.290227 15 8 0 -1.766784 -1.142064 -0.074594 16 6 0 -2.583773 0.000269 0.160910 17 1 0 -3.450300 0.003742 -0.526411 18 1 0 -2.922286 -0.013383 1.199996 19 8 0 -1.777885 1.142049 -0.065511 20 6 0 -0.719794 -0.683341 -0.860926 21 1 0 -0.393646 -1.324200 -1.668275 22 6 0 -0.714857 0.699146 -0.849320 23 1 0 -0.393748 1.352920 -1.648295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086275 0.000000 3 C 1.382417 2.145102 0.000000 4 H 2.133195 2.456689 1.088196 0.000000 5 C 1.410349 2.165813 2.400165 3.382602 0.000000 6 H 2.166726 2.490696 3.376985 4.267507 1.086269 7 C 2.400755 3.375852 2.729387 3.810103 1.383703 8 H 3.383569 4.266415 3.810935 4.885976 2.134997 9 C 2.924961 4.010824 2.557823 3.538806 2.520733 10 H 3.523282 4.567442 3.296830 4.240103 3.020927 11 H 3.833745 4.910019 3.306999 4.191039 3.382450 12 C 2.514125 3.486618 1.513351 2.218097 2.917847 13 H 3.389938 4.290082 2.156104 2.499367 3.853290 14 H 2.982823 3.843413 2.124935 2.591590 3.471143 15 O 3.049004 3.204072 2.911558 3.045343 3.545178 16 C 3.708326 3.847676 3.937699 4.307471 3.716840 17 H 4.765199 4.907841 4.837088 5.111902 4.772875 18 H 3.790294 3.658332 4.330614 4.667681 3.803694 19 O 3.543215 3.994670 3.843817 4.526729 3.063289 20 C 2.827100 3.423546 2.296387 2.697330 3.155323 21 H 3.465022 4.083360 2.518328 2.640237 3.971952 22 C 3.146301 3.886003 3.004496 3.743090 2.821903 23 H 3.967628 4.822681 3.695173 4.478139 3.458440 6 7 8 9 10 6 H 0.000000 7 C 2.145488 0.000000 8 H 2.457641 1.088361 0.000000 9 C 3.492250 1.514621 2.216672 0.000000 10 H 3.877974 2.131232 2.575683 1.097583 0.000000 11 H 4.285010 2.152228 2.506561 1.097697 1.743923 12 C 4.003194 2.558634 3.540448 1.558234 2.184618 13 H 4.933042 3.338265 4.228053 2.205583 2.885420 14 H 4.507750 3.263574 4.204875 2.180686 2.284384 15 O 4.010743 3.839701 4.531362 4.355677 5.392649 16 C 3.868743 3.942922 4.321932 4.817347 5.827773 17 H 4.927614 4.840790 5.124572 5.610465 6.656679 18 H 3.689577 4.344205 4.695577 5.405860 6.335302 19 O 3.224929 2.927930 3.070939 3.940785 4.891694 20 C 3.901436 3.003806 3.744362 3.188851 4.270927 21 H 4.833688 3.686072 4.469139 3.427787 4.479588 22 C 3.422681 2.286853 2.691764 2.831212 3.876404 23 H 4.075962 2.507122 2.625911 2.763814 3.731094 11 12 13 14 15 11 H 0.000000 12 C 2.203306 0.000000 13 H 2.346043 1.097427 0.000000 14 H 2.911043 1.098040 1.745381 0.000000 15 O 4.601127 3.939231 4.043316 4.886126 0.000000 16 C 4.968897 4.829735 5.032575 5.826927 1.424028 17 H 5.587429 5.626650 5.658865 6.666304 2.085961 18 H 5.716751 5.410142 5.766571 6.317607 2.057592 19 O 4.002173 4.380968 4.680672 5.399142 2.284158 20 C 3.294320 2.853828 2.841463 3.902296 1.387420 21 H 3.378823 2.783939 2.371538 3.774139 2.111517 22 C 2.771473 3.209158 3.374151 4.280702 2.257611 23 H 2.307432 3.461308 3.476551 4.507731 3.253722 16 17 18 19 20 16 C 0.000000 17 H 1.106025 0.000000 18 H 1.092921 1.805429 0.000000 19 O 1.415763 2.074884 2.060627 0.000000 20 C 2.232910 2.835427 3.089857 2.254837 0.000000 21 H 3.145917 3.522843 4.042183 3.250747 1.081151 22 C 2.236480 2.840864 3.095180 1.393035 1.382545 23 H 3.146283 3.524403 4.046362 2.113174 2.207400 21 22 23 21 H 0.000000 22 C 2.206308 0.000000 23 H 2.677195 1.081153 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814240 0.712364 1.460554 2 1 0 -0.372235 1.255541 2.290966 3 6 0 -1.099453 1.365261 0.275878 4 1 0 -0.956850 2.442682 0.221125 5 6 0 -0.820324 -0.697939 1.470066 6 1 0 -0.389264 -1.235023 2.310131 7 6 0 -1.100450 -1.364089 0.290063 8 1 0 -0.965034 -2.443208 0.248874 9 6 0 -2.070950 -0.782533 -0.716913 10 1 0 -3.074835 -1.161748 -0.486478 11 1 0 -1.842417 -1.164437 -1.720337 12 6 0 -2.089187 0.775552 -0.705397 13 1 0 -1.916754 1.180408 -1.710735 14 1 0 -3.091846 1.121649 -0.421526 15 8 0 1.782140 1.145572 -0.078137 16 6 0 2.595164 0.006263 0.184203 17 1 0 3.479413 0.001511 -0.480155 18 1 0 2.906296 0.025651 1.231723 19 8 0 1.797979 -1.138440 -0.057739 20 6 0 0.757122 0.680691 -0.889406 21 1 0 0.450849 1.316939 -1.708108 22 6 0 0.754896 -0.701733 -0.871259 23 1 0 0.456265 -1.360049 -1.675206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9607226 1.0012854 0.9288542 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8956474598 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.016186 0.000482 0.004939 Ang= -1.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.508238459 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000235502 0.000700235 0.000803828 2 1 0.000007225 -0.000006261 -0.000003717 3 6 -0.000161624 -0.000799760 -0.000533780 4 1 0.000067408 -0.000056948 -0.000038876 5 6 0.000116961 -0.000328466 0.000128145 6 1 -0.000101936 -0.000040192 -0.000043192 7 6 -0.000102946 0.000187669 -0.000342002 8 1 -0.000030751 0.000005893 0.000126284 9 6 -0.000612324 -0.000443491 -0.000721469 10 1 0.000065230 -0.000337525 0.000358396 11 1 0.000173240 -0.000004174 -0.000101984 12 6 0.000670292 0.000705635 0.000041055 13 1 -0.000206397 0.000305856 0.000028544 14 1 -0.000015485 0.000028768 -0.000050872 15 8 -0.004871988 0.001194476 -0.000130317 16 6 -0.001243093 -0.002648938 0.002941870 17 1 0.001091379 -0.000666942 -0.000380690 18 1 -0.000382898 0.000578378 0.000329132 19 8 0.000281962 0.001873110 0.000162628 20 6 0.005057795 -0.002088660 -0.001746876 21 1 0.000140444 -0.000333400 0.000122688 22 6 0.000369515 0.002053382 -0.000891199 23 1 -0.000076506 0.000121354 -0.000057596 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057795 RMS 0.001152478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003795235 RMS 0.000522349 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 6 7 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00070 0.00187 0.00276 0.00494 Eigenvalues --- 0.01336 0.01436 0.01492 0.01597 0.02275 Eigenvalues --- 0.02430 0.02511 0.02795 0.03170 0.03512 Eigenvalues --- 0.03617 0.03984 0.04261 0.04618 0.05120 Eigenvalues --- 0.05132 0.05425 0.07060 0.07107 0.07366 Eigenvalues --- 0.07401 0.07837 0.08407 0.09120 0.09505 Eigenvalues --- 0.09566 0.10059 0.10482 0.10924 0.11677 Eigenvalues --- 0.11713 0.12590 0.14481 0.18494 0.18917 Eigenvalues --- 0.22984 0.25302 0.25656 0.25724 0.28476 Eigenvalues --- 0.29054 0.29733 0.30243 0.31292 0.31684 Eigenvalues --- 0.31806 0.32554 0.33711 0.35079 0.35085 Eigenvalues --- 0.35789 0.35868 0.37317 0.38574 0.38924 Eigenvalues --- 0.41340 0.41420 0.43662 Eigenvectors required to have negative eigenvalues: R6 R11 D81 D79 D66 1 -0.56602 -0.55912 -0.17320 0.17173 0.15920 D73 R24 D5 D30 D11 1 -0.15611 0.12442 0.11840 -0.11664 -0.11221 RFO step: Lambda0=1.717803623D-05 Lambda=-3.02692448D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01581270 RMS(Int)= 0.00019467 Iteration 2 RMS(Cart)= 0.00025030 RMS(Int)= 0.00007089 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05276 0.00000 0.00000 0.00008 0.00008 2.05284 R2 2.61239 0.00084 0.00000 0.00106 0.00104 2.61343 R3 2.66517 -0.00023 0.00000 0.00043 0.00042 2.66559 R4 2.05639 0.00005 0.00000 0.00007 0.00007 2.05647 R5 2.85982 0.00048 0.00000 0.00172 0.00172 2.86154 R6 4.33954 -0.00036 0.00000 0.00575 0.00572 4.34527 R7 2.05275 -0.00001 0.00000 0.00005 0.00005 2.05280 R8 2.61482 0.00025 0.00000 -0.00084 -0.00084 2.61398 R9 2.05670 0.00000 0.00000 -0.00016 -0.00016 2.05655 R10 2.86222 0.00031 0.00000 -0.00048 -0.00046 2.86176 R11 4.32153 -0.00033 0.00000 0.01254 0.01254 4.33407 R12 2.07413 0.00003 0.00000 0.00039 0.00039 2.07452 R13 2.07435 0.00006 0.00000 -0.00033 -0.00033 2.07402 R14 2.94464 -0.00033 0.00000 -0.00226 -0.00222 2.94242 R15 2.07384 -0.00011 0.00000 0.00005 0.00005 2.07388 R16 2.07499 -0.00004 0.00000 -0.00034 -0.00034 2.07465 R17 2.69102 -0.00094 0.00000 -0.00707 -0.00711 2.68392 R18 2.62184 0.00380 0.00000 0.01073 0.01069 2.63254 R19 2.09008 -0.00062 0.00000 -0.00218 -0.00218 2.08790 R20 2.06532 0.00042 0.00000 0.00154 0.00154 2.06686 R21 2.67540 0.00245 0.00000 0.01033 0.01037 2.68577 R22 2.63246 0.00165 0.00000 0.00007 0.00010 2.63256 R23 2.04308 0.00015 0.00000 -0.00047 -0.00047 2.04261 R24 2.61263 0.00182 0.00000 0.00269 0.00266 2.61529 R25 2.04308 0.00009 0.00000 -0.00022 -0.00022 2.04286 A1 2.09775 0.00000 0.00000 -0.00104 -0.00103 2.09672 A2 2.09050 0.00001 0.00000 0.00039 0.00040 2.09090 A3 2.06822 -0.00002 0.00000 0.00057 0.00055 2.06877 A4 2.07566 0.00001 0.00000 0.00117 0.00116 2.07682 A5 2.10198 -0.00024 0.00000 0.00266 0.00260 2.10459 A6 1.69841 0.00011 0.00000 -0.00035 -0.00032 1.69809 A7 2.02516 0.00025 0.00000 -0.00078 -0.00074 2.02442 A8 1.73521 0.00002 0.00000 0.00168 0.00168 1.73689 A9 1.65444 -0.00019 0.00000 -0.00857 -0.00860 1.64584 A10 2.09199 -0.00010 0.00000 -0.00119 -0.00118 2.09081 A11 2.06750 0.00020 0.00000 0.00114 0.00113 2.06863 A12 2.09648 -0.00009 0.00000 -0.00013 -0.00013 2.09635 A13 2.07650 -0.00007 0.00000 -0.00047 -0.00049 2.07601 A14 2.10811 -0.00016 0.00000 -0.00258 -0.00261 2.10550 A15 1.70054 0.00020 0.00000 -0.00076 -0.00072 1.69982 A16 2.02113 0.00022 0.00000 0.00238 0.00242 2.02355 A17 1.73860 -0.00007 0.00000 -0.00123 -0.00124 1.73736 A18 1.64188 -0.00010 0.00000 0.00364 0.00359 1.64547 A19 1.89000 -0.00005 0.00000 -0.00416 -0.00413 1.88588 A20 1.91851 0.00005 0.00000 0.00403 0.00405 1.92257 A21 1.96764 0.00020 0.00000 0.00137 0.00125 1.96889 A22 1.83603 0.00012 0.00000 0.00197 0.00196 1.83799 A23 1.91050 -0.00035 0.00000 -0.00427 -0.00425 1.90625 A24 1.93593 0.00001 0.00000 0.00090 0.00093 1.93685 A25 1.96792 0.00008 0.00000 0.00146 0.00133 1.96926 A26 1.92569 0.00006 0.00000 -0.00224 -0.00219 1.92350 A27 1.88256 -0.00002 0.00000 0.00199 0.00202 1.88458 A28 1.93935 -0.00015 0.00000 -0.00203 -0.00199 1.93736 A29 1.90473 -0.00005 0.00000 0.00065 0.00068 1.90541 A30 1.83799 0.00009 0.00000 0.00026 0.00024 1.83823 A31 1.83532 0.00114 0.00000 0.01238 0.01190 1.84722 A32 1.92755 -0.00115 0.00000 -0.00923 -0.00915 1.91840 A33 1.90171 0.00100 0.00000 0.01164 0.01172 1.91343 A34 1.86912 -0.00024 0.00000 0.00240 0.00206 1.87118 A35 1.92645 0.00035 0.00000 0.00222 0.00223 1.92867 A36 1.92202 -0.00011 0.00000 -0.00348 -0.00342 1.91860 A37 1.91605 0.00014 0.00000 -0.00343 -0.00336 1.91269 A38 1.84206 0.00053 0.00000 0.00498 0.00462 1.84669 A39 1.77286 0.00082 0.00000 0.01184 0.01187 1.78473 A40 1.55059 -0.00014 0.00000 -0.00536 -0.00536 1.54524 A41 1.86515 0.00008 0.00000 0.00238 0.00240 1.86755 A42 2.04305 0.00040 0.00000 -0.00658 -0.00646 2.03659 A43 1.90557 -0.00105 0.00000 -0.00446 -0.00460 1.90097 A44 2.21170 0.00035 0.00000 0.00698 0.00697 2.21867 A45 1.79275 0.00023 0.00000 -0.00647 -0.00631 1.78643 A46 1.87296 -0.00029 0.00000 -0.00324 -0.00328 1.86968 A47 1.54796 0.00005 0.00000 -0.00098 -0.00098 1.54698 A48 1.89645 -0.00006 0.00000 0.00466 0.00454 1.90099 A49 2.03778 0.00007 0.00000 -0.00183 -0.00183 2.03595 A50 2.21371 0.00002 0.00000 0.00254 0.00255 2.21626 D1 -0.09367 0.00001 0.00000 0.00044 0.00044 -0.09323 D2 -2.79886 -0.00010 0.00000 -0.00721 -0.00723 -2.80608 D3 1.73958 0.00011 0.00000 0.00253 0.00255 1.74213 D4 -2.98846 0.00000 0.00000 0.00075 0.00075 -2.98771 D5 0.58954 -0.00011 0.00000 -0.00689 -0.00691 0.58262 D6 -1.15521 0.00009 0.00000 0.00284 0.00287 -1.15235 D7 0.00707 0.00002 0.00000 -0.00628 -0.00628 0.00080 D8 -2.88641 0.00000 0.00000 -0.00546 -0.00545 -2.89187 D9 2.90292 0.00003 0.00000 -0.00680 -0.00680 2.89612 D10 0.00943 0.00001 0.00000 -0.00598 -0.00597 0.00346 D11 -0.58191 0.00007 0.00000 0.02459 0.02460 -0.55731 D12 -2.76172 0.00017 0.00000 0.02790 0.02791 -2.73381 D13 1.52244 0.00005 0.00000 0.02766 0.02766 1.55009 D14 2.98403 0.00001 0.00000 0.01672 0.01673 3.00076 D15 0.80422 0.00011 0.00000 0.02003 0.02004 0.82426 D16 -1.19481 -0.00001 0.00000 0.01979 0.01978 -1.17503 D17 1.18757 0.00004 0.00000 0.01944 0.01943 1.20701 D18 -0.99224 0.00014 0.00000 0.02275 0.02275 -0.96949 D19 -2.99127 0.00001 0.00000 0.02251 0.02249 -2.96878 D20 -1.00512 0.00049 0.00000 0.00178 0.00185 -1.00328 D21 -3.05425 0.00005 0.00000 0.00871 0.00870 -3.04555 D22 0.99093 -0.00029 0.00000 0.00274 0.00274 0.99367 D23 1.10739 0.00054 0.00000 0.00332 0.00339 1.11078 D24 -0.94173 0.00009 0.00000 0.01025 0.01024 -0.93149 D25 3.10345 -0.00024 0.00000 0.00429 0.00429 3.10773 D26 -3.12659 0.00076 0.00000 0.00084 0.00095 -3.12564 D27 1.10747 0.00031 0.00000 0.00777 0.00780 1.11527 D28 -1.13054 -0.00002 0.00000 0.00181 0.00185 -1.12869 D29 2.98613 0.00009 0.00000 0.00196 0.00196 2.98809 D30 -0.58525 0.00011 0.00000 0.00076 0.00078 -0.58447 D31 1.14736 0.00008 0.00000 0.00401 0.00399 1.15135 D32 0.09330 0.00008 0.00000 0.00294 0.00294 0.09624 D33 2.80511 0.00009 0.00000 0.00174 0.00176 2.80687 D34 -1.74547 0.00006 0.00000 0.00499 0.00497 -1.74050 D35 -1.58531 0.00021 0.00000 0.02478 0.02478 -1.56052 D36 2.70085 0.00007 0.00000 0.02260 0.02259 2.72344 D37 0.53119 -0.00013 0.00000 0.01740 0.01739 0.54859 D38 1.13943 0.00016 0.00000 0.02300 0.02300 1.16243 D39 -0.85760 0.00002 0.00000 0.02082 0.02082 -0.83679 D40 -3.02725 -0.00018 0.00000 0.01562 0.01561 -3.01164 D41 2.93245 0.00007 0.00000 0.02391 0.02390 2.95636 D42 0.93542 -0.00007 0.00000 0.02173 0.02172 0.95714 D43 -1.23423 -0.00028 0.00000 0.01653 0.01651 -1.21772 D44 0.99440 -0.00010 0.00000 0.00487 0.00483 0.99923 D45 -1.00310 -0.00002 0.00000 0.00381 0.00381 -0.99929 D46 3.03924 0.00001 0.00000 0.00217 0.00216 3.04140 D47 -1.12042 -0.00006 0.00000 0.00589 0.00585 -1.11458 D48 -3.11793 0.00002 0.00000 0.00483 0.00483 -3.11310 D49 0.92441 0.00005 0.00000 0.00319 0.00318 0.92759 D50 3.11999 -0.00024 0.00000 0.00283 0.00275 3.12274 D51 1.12249 -0.00016 0.00000 0.00177 0.00173 1.12422 D52 -1.11836 -0.00014 0.00000 0.00013 0.00008 -1.11827 D53 0.03408 0.00008 0.00000 -0.02766 -0.02767 0.00640 D54 2.20642 0.00009 0.00000 -0.03108 -0.03110 2.17532 D55 -2.05753 0.00009 0.00000 -0.03154 -0.03154 -2.08907 D56 2.13888 -0.00009 0.00000 -0.03501 -0.03503 2.10385 D57 -1.97197 -0.00008 0.00000 -0.03844 -0.03845 -2.01042 D58 0.04728 -0.00009 0.00000 -0.03890 -0.03890 0.00838 D59 -2.12598 -0.00015 0.00000 -0.03464 -0.03464 -2.16062 D60 0.04636 -0.00013 0.00000 -0.03806 -0.03807 0.00829 D61 2.06561 -0.00014 0.00000 -0.03852 -0.03851 2.02710 D62 1.73369 -0.00010 0.00000 0.04150 0.04149 1.77518 D63 -2.43073 0.00026 0.00000 0.04596 0.04600 -2.38473 D64 -0.35925 0.00084 0.00000 0.04951 0.04955 -0.30970 D65 2.19694 -0.00059 0.00000 -0.03228 -0.03241 2.16453 D66 -2.43387 -0.00022 0.00000 -0.03381 -0.03396 -2.46783 D67 0.23114 -0.00067 0.00000 -0.03878 -0.03889 0.19225 D68 0.35123 -0.00055 0.00000 -0.04144 -0.04142 0.30981 D69 -1.74525 0.00104 0.00000 -0.02976 -0.02970 -1.77495 D70 2.41340 0.00059 0.00000 -0.02804 -0.02808 2.38532 D71 -2.18974 0.00043 0.00000 0.02177 0.02176 -2.16798 D72 -0.20940 0.00019 0.00000 0.01693 0.01690 -0.19250 D73 2.43498 0.00024 0.00000 0.02680 0.02668 2.46166 D74 0.00755 0.00011 0.00000 -0.00432 -0.00431 0.00324 D75 -1.91935 0.00001 0.00000 0.00253 0.00244 -1.91690 D76 1.78338 -0.00006 0.00000 -0.00712 -0.00714 1.77625 D77 1.91200 0.00062 0.00000 0.00842 0.00841 1.92041 D78 -0.01490 0.00053 0.00000 0.01527 0.01516 0.00026 D79 -2.59535 0.00045 0.00000 0.00562 0.00558 -2.58977 D80 -1.76441 0.00008 0.00000 -0.00237 -0.00238 -1.76679 D81 2.59188 -0.00002 0.00000 0.00448 0.00437 2.59625 D82 0.01143 -0.00009 0.00000 -0.00517 -0.00521 0.00622 Item Value Threshold Converged? Maximum Force 0.003795 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.070295 0.001800 NO RMS Displacement 0.015757 0.001200 NO Predicted change in Energy=-1.482680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785600 -0.705096 1.528913 2 1 0 0.320860 -1.243939 2.349737 3 6 0 1.106919 -1.366664 0.357722 4 1 0 0.968558 -2.444824 0.305926 5 6 0 0.787477 0.705472 1.528222 6 1 0 0.324814 1.246263 2.348906 7 6 0 1.106591 1.365012 0.354947 8 1 0 0.970996 2.443577 0.303378 9 6 0 2.113084 0.776907 -0.611722 10 1 0 3.109277 1.141567 -0.329294 11 1 0 1.938086 1.165854 -1.622986 12 6 0 2.116661 -0.780141 -0.606334 13 1 0 1.951895 -1.177353 -1.616025 14 1 0 3.112452 -1.137383 -0.312957 15 8 0 -1.780184 -1.143068 -0.092591 16 6 0 -2.580575 -0.000217 0.172782 17 1 0 -3.464988 0.001891 -0.489447 18 1 0 -2.887924 -0.002544 1.222443 19 8 0 -1.778640 1.144200 -0.086378 20 6 0 -0.716200 -0.690026 -0.869352 21 1 0 -0.385923 -1.340469 -1.666966 22 6 0 -0.715388 0.693921 -0.865762 23 1 0 -0.388669 1.346123 -1.663590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086318 0.000000 3 C 1.382969 2.145011 0.000000 4 H 2.134437 2.457397 1.088235 0.000000 5 C 1.410570 2.166292 2.401220 3.383956 0.000000 6 H 2.166222 2.490206 3.376964 4.267587 1.086294 7 C 2.401371 3.376861 2.731677 3.812651 1.383257 8 H 3.383852 4.267088 3.813051 4.888402 2.134228 9 C 2.922476 4.008257 2.558727 3.539995 2.518273 10 H 3.501796 4.543470 3.282172 4.224735 3.005213 11 H 3.842284 4.919863 3.320797 4.206861 3.386143 12 C 2.517267 3.489751 1.514263 2.218452 2.920634 13 H 3.387315 4.288586 2.155342 2.503463 3.845410 14 H 2.998933 3.859310 2.127097 2.586252 3.491642 15 O 3.066649 3.223279 2.930553 3.067403 3.554858 16 C 3.696901 3.834619 3.936875 4.311632 3.698511 17 H 4.758267 4.893435 4.846954 5.125949 4.759145 18 H 3.752637 3.620518 4.308983 4.655877 3.755444 19 O 3.550265 4.005716 3.850728 4.536748 3.063391 20 C 2.829718 3.427076 2.299416 2.701667 3.155442 21 H 3.462630 4.079554 2.515676 2.635625 3.971393 22 C 3.153519 3.894682 3.010602 3.749699 2.826640 23 H 3.972213 4.828938 3.698877 4.482447 3.461417 6 7 8 9 10 6 H 0.000000 7 C 2.145029 0.000000 8 H 2.456684 1.088277 0.000000 9 C 3.490491 1.514380 2.218009 0.000000 10 H 3.864836 2.128113 2.582199 1.097790 0.000000 11 H 4.287778 2.154824 2.505737 1.097524 1.745256 12 C 4.006304 2.558512 3.540124 1.557061 2.180595 13 H 4.923615 3.326092 4.213953 2.203119 2.893544 14 H 4.531910 3.275906 4.217698 2.180023 2.279011 15 O 4.012584 3.850224 4.537599 4.371880 5.402075 16 C 3.838035 3.936016 4.313101 4.821805 5.824960 17 H 4.895642 4.844629 5.125266 5.632982 6.674239 18 H 3.626310 4.310326 4.660413 5.383473 6.299468 19 O 3.219556 2.927129 3.066070 3.944161 4.893950 20 C 3.897449 3.007434 3.747185 3.197360 4.275590 21 H 4.829447 3.692608 4.476883 3.441199 4.490689 22 C 3.423623 2.293491 2.696679 2.841069 3.887962 23 H 4.076660 2.512101 2.630980 2.772940 3.749375 11 12 13 14 15 11 H 0.000000 12 C 2.202808 0.000000 13 H 2.343258 1.097452 0.000000 14 H 2.898312 1.097858 1.745415 0.000000 15 O 4.636676 3.947284 4.031183 4.897599 0.000000 16 C 5.000280 4.824865 5.012859 5.825774 1.420267 17 H 5.642067 5.637379 5.657067 6.677709 2.075329 18 H 5.722936 5.384696 5.732445 6.296811 2.063298 19 O 4.021901 4.375707 4.652560 5.401827 2.287277 20 C 3.325280 2.846472 2.813137 3.894647 1.393078 21 H 3.418275 2.775217 2.344054 3.756755 2.112248 22 C 2.799470 3.203227 3.343494 4.279208 2.259671 23 H 2.334081 3.451878 3.442154 4.499984 3.255829 16 17 18 19 20 16 C 0.000000 17 H 1.104870 0.000000 18 H 1.093735 1.806540 0.000000 19 O 1.421251 2.076320 2.063624 0.000000 20 C 2.244498 2.859879 3.092672 2.259693 0.000000 21 H 3.161874 3.559371 4.049536 3.257530 1.080901 22 C 2.244844 2.860213 3.092827 1.393089 1.383952 23 H 3.160592 3.556587 4.048995 2.111964 2.209975 21 22 23 21 H 0.000000 22 C 2.211157 0.000000 23 H 2.686595 1.081037 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812845 0.705058 1.466326 2 1 0 -0.371133 1.244508 2.299375 3 6 0 -1.102464 1.366006 0.286550 4 1 0 -0.963511 2.444250 0.238184 5 6 0 -0.813689 -0.705512 1.466075 6 1 0 -0.373273 -1.245696 2.299304 7 6 0 -1.100097 -1.365670 0.284736 8 1 0 -0.962366 -2.444152 0.237273 9 6 0 -2.080178 -0.778614 -0.709324 10 1 0 -3.083465 -1.143906 -0.454140 11 1 0 -1.877287 -1.167766 -1.715284 12 6 0 -2.085019 0.778432 -0.704578 13 1 0 -1.892965 1.175432 -1.709519 14 1 0 -3.088723 1.135046 -0.438690 15 8 0 1.796043 1.144364 -0.084497 16 6 0 2.589691 0.002183 0.203081 17 1 0 3.491899 0.000501 -0.434694 18 1 0 2.868195 0.005078 1.260759 19 8 0 1.795972 -1.142902 -0.077532 20 6 0 0.754043 0.690292 -0.889931 21 1 0 0.445253 1.340233 -1.696512 22 6 0 0.754127 -0.693654 -0.885883 23 1 0 0.449836 -1.346355 -1.692126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559021 0.9997425 0.9278551 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3573972925 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002574 -0.000421 0.000618 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.508381352 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 0.000011855 0.000081420 0.000066980 2 1 0.000011911 0.000004110 0.000007193 3 6 -0.000124849 -0.000018245 -0.000138886 4 1 0.000023489 -0.000007560 0.000014671 5 6 -0.000048107 -0.000066296 0.000045149 6 1 0.000014981 0.000002896 0.000010734 7 6 0.000017467 0.000043747 -0.000030549 8 1 -0.000016075 0.000002547 -0.000017734 9 6 -0.000049902 -0.000001289 -0.000082365 10 1 -0.000004553 -0.000029455 0.000028265 11 1 0.000020201 0.000027716 -0.000002510 12 6 0.000081566 -0.000012480 0.000045708 13 1 -0.000028583 0.000021048 0.000003269 14 1 -0.000003893 -0.000024944 -0.000025671 15 8 0.000111171 -0.000285743 -0.000096794 16 6 0.000067481 0.000350654 0.000020200 17 1 0.000018893 0.000041440 0.000017287 18 1 0.000032489 -0.000015823 0.000000447 19 8 -0.000259971 -0.000207751 -0.000046430 20 6 0.000049524 -0.000132455 0.000227591 21 1 -0.000057715 0.000004644 -0.000020644 22 6 0.000074065 0.000186325 -0.000063661 23 1 0.000058554 0.000035494 0.000037749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350654 RMS 0.000089908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228975 RMS 0.000036579 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 6 7 8 9 10 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 -0.00074 0.00242 0.00320 0.00453 Eigenvalues --- 0.01336 0.01437 0.01492 0.01598 0.02275 Eigenvalues --- 0.02448 0.02522 0.02797 0.03170 0.03511 Eigenvalues --- 0.03613 0.03984 0.04261 0.04633 0.05118 Eigenvalues --- 0.05136 0.05420 0.07043 0.07113 0.07367 Eigenvalues --- 0.07399 0.07835 0.08407 0.09118 0.09509 Eigenvalues --- 0.09741 0.10051 0.10481 0.10979 0.11676 Eigenvalues --- 0.11713 0.12640 0.14484 0.18516 0.18910 Eigenvalues --- 0.23170 0.25300 0.25722 0.25754 0.28477 Eigenvalues --- 0.29261 0.29738 0.30244 0.31293 0.31684 Eigenvalues --- 0.31827 0.32555 0.33711 0.35079 0.35085 Eigenvalues --- 0.35789 0.35868 0.37418 0.38575 0.38951 Eigenvalues --- 0.41343 0.41446 0.43662 Eigenvectors required to have negative eigenvalues: R6 R11 D81 D79 D66 1 0.56612 0.55785 0.17558 -0.17268 -0.15183 D73 R24 D5 D30 D11 1 0.14875 -0.12420 -0.11939 0.11659 0.11445 RFO step: Lambda0=3.316751577D-07 Lambda=-7.46820272D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06084474 RMS(Int)= 0.00246405 Iteration 2 RMS(Cart)= 0.00306214 RMS(Int)= 0.00063000 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00062999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05284 0.00000 0.00000 -0.00019 -0.00019 2.05265 R2 2.61343 0.00009 0.00000 0.00308 0.00297 2.61640 R3 2.66559 -0.00003 0.00000 -0.00058 -0.00077 2.66482 R4 2.05647 0.00000 0.00000 0.00060 0.00060 2.05707 R5 2.86154 0.00002 0.00000 0.00099 0.00111 2.86266 R6 4.34527 -0.00009 0.00000 -0.02855 -0.02859 4.31668 R7 2.05280 0.00000 0.00000 0.00008 0.00008 2.05288 R8 2.61398 0.00007 0.00000 -0.00206 -0.00213 2.61185 R9 2.05655 0.00001 0.00000 -0.00050 -0.00050 2.05604 R10 2.86176 0.00002 0.00000 -0.00066 -0.00052 2.86125 R11 4.33407 -0.00004 0.00000 0.02038 0.02034 4.35441 R12 2.07452 -0.00001 0.00000 0.00081 0.00081 2.07533 R13 2.07402 0.00001 0.00000 -0.00158 -0.00158 2.07244 R14 2.94242 0.00002 0.00000 -0.00053 -0.00020 2.94222 R15 2.07388 -0.00001 0.00000 0.00165 0.00165 2.07553 R16 2.07465 0.00000 0.00000 -0.00086 -0.00086 2.07379 R17 2.68392 0.00021 0.00000 0.01753 0.01779 2.70171 R18 2.63254 -0.00006 0.00000 -0.00405 -0.00420 2.62833 R19 2.08790 -0.00002 0.00000 0.00021 0.00021 2.08811 R20 2.06686 -0.00001 0.00000 -0.00091 -0.00091 2.06594 R21 2.68577 -0.00023 0.00000 -0.02024 -0.01989 2.66588 R22 2.63256 0.00002 0.00000 0.00133 0.00123 2.63379 R23 2.04261 0.00000 0.00000 0.00122 0.00122 2.04382 R24 2.61529 0.00016 0.00000 0.00163 0.00110 2.61639 R25 2.04286 0.00001 0.00000 -0.00100 -0.00100 2.04186 A1 2.09672 0.00000 0.00000 -0.00450 -0.00412 2.09260 A2 2.09090 -0.00001 0.00000 -0.00082 -0.00040 2.09049 A3 2.06877 0.00000 0.00000 0.00270 0.00185 2.07062 A4 2.07682 0.00001 0.00000 -0.00626 -0.00631 2.07051 A5 2.10459 -0.00001 0.00000 0.01458 0.01361 2.11819 A6 1.69809 0.00002 0.00000 -0.00025 0.00031 1.69839 A7 2.02442 0.00000 0.00000 -0.00642 -0.00535 2.01907 A8 1.73689 0.00000 0.00000 0.01521 0.01545 1.75234 A9 1.64584 -0.00001 0.00000 -0.01901 -0.01983 1.62601 A10 2.09081 0.00000 0.00000 0.00081 0.00120 2.09201 A11 2.06863 0.00001 0.00000 -0.00247 -0.00332 2.06531 A12 2.09635 0.00000 0.00000 0.00499 0.00535 2.10170 A13 2.07601 0.00000 0.00000 0.00660 0.00653 2.08254 A14 2.10550 -0.00001 0.00000 -0.01378 -0.01469 2.09081 A15 1.69982 0.00002 0.00000 -0.00300 -0.00241 1.69741 A16 2.02355 0.00001 0.00000 0.00562 0.00668 2.03023 A17 1.73736 0.00000 0.00000 -0.01452 -0.01433 1.72303 A18 1.64547 -0.00002 0.00000 0.02086 0.02001 1.66548 A19 1.88588 0.00000 0.00000 -0.01242 -0.01145 1.87443 A20 1.92257 0.00000 0.00000 0.00758 0.00879 1.93135 A21 1.96889 0.00000 0.00000 0.00392 0.00034 1.96923 A22 1.83799 0.00000 0.00000 0.00370 0.00319 1.84117 A23 1.90625 -0.00002 0.00000 -0.00399 -0.00294 1.90331 A24 1.93685 0.00002 0.00000 0.00065 0.00164 1.93849 A25 1.96926 0.00001 0.00000 -0.00318 -0.00667 1.96259 A26 1.92350 -0.00001 0.00000 -0.00803 -0.00698 1.91652 A27 1.88458 0.00000 0.00000 0.01202 0.01312 1.89769 A28 1.93736 -0.00001 0.00000 -0.00059 0.00029 1.93765 A29 1.90541 0.00001 0.00000 0.00331 0.00444 1.90985 A30 1.83823 0.00000 0.00000 -0.00296 -0.00347 1.83476 A31 1.84722 -0.00009 0.00000 -0.01108 -0.01167 1.83555 A32 1.91840 0.00001 0.00000 0.00244 0.00250 1.92090 A33 1.91343 -0.00004 0.00000 -0.01072 -0.01075 1.90268 A34 1.87118 0.00008 0.00000 -0.00035 -0.00039 1.87079 A35 1.92867 0.00002 0.00000 0.00151 0.00150 1.93018 A36 1.91860 -0.00006 0.00000 -0.00125 -0.00121 1.91738 A37 1.91269 -0.00001 0.00000 0.00829 0.00826 1.92095 A38 1.84669 0.00004 0.00000 0.00061 0.00008 1.84676 A39 1.78473 0.00001 0.00000 0.01649 0.01698 1.80171 A40 1.54524 0.00001 0.00000 0.00115 0.00158 1.54682 A41 1.86755 0.00000 0.00000 0.00281 0.00178 1.86933 A42 2.03659 -0.00003 0.00000 -0.00007 -0.00005 2.03653 A43 1.90097 0.00004 0.00000 0.00178 0.00203 1.90301 A44 2.21867 -0.00002 0.00000 -0.01197 -0.01241 2.20626 A45 1.78643 0.00005 0.00000 -0.02279 -0.02220 1.76424 A46 1.86968 -0.00001 0.00000 -0.00239 -0.00344 1.86624 A47 1.54698 -0.00002 0.00000 -0.00116 -0.00072 1.54626 A48 1.90099 -0.00005 0.00000 -0.00318 -0.00302 1.89797 A49 2.03595 0.00001 0.00000 0.00304 0.00296 2.03891 A50 2.21626 0.00003 0.00000 0.01355 0.01310 2.22937 D1 -0.09323 -0.00001 0.00000 -0.01101 -0.01111 -0.10433 D2 -2.80608 0.00001 0.00000 -0.01435 -0.01487 -2.82095 D3 1.74213 0.00001 0.00000 0.00499 0.00545 1.74758 D4 -2.98771 -0.00001 0.00000 0.00093 0.00072 -2.98699 D5 0.58262 0.00001 0.00000 -0.00241 -0.00304 0.57958 D6 -1.15235 0.00001 0.00000 0.01693 0.01727 -1.13507 D7 0.00080 0.00000 0.00000 -0.02221 -0.02222 -0.02142 D8 -2.89187 -0.00001 0.00000 -0.03776 -0.03783 -2.92970 D9 2.89612 0.00000 0.00000 -0.03464 -0.03457 2.86155 D10 0.00346 -0.00001 0.00000 -0.05019 -0.05018 -0.04672 D11 -0.55731 -0.00001 0.00000 0.11092 0.11082 -0.44649 D12 -2.73381 0.00000 0.00000 0.12019 0.12056 -2.61325 D13 1.55009 0.00001 0.00000 0.12128 0.12115 1.67125 D14 3.00076 0.00000 0.00000 0.10784 0.10756 3.10832 D15 0.82426 0.00002 0.00000 0.11711 0.11730 0.94156 D16 -1.17503 0.00002 0.00000 0.11820 0.11789 -1.05713 D17 1.20701 0.00001 0.00000 0.10170 0.10128 1.30829 D18 -0.96949 0.00002 0.00000 0.11098 0.11102 -0.85847 D19 -2.96878 0.00003 0.00000 0.11207 0.11161 -2.85716 D20 -1.00328 -0.00004 0.00000 0.04105 0.04114 -0.96214 D21 -3.04555 -0.00001 0.00000 0.03950 0.03932 -3.00623 D22 0.99367 0.00000 0.00000 0.05125 0.05161 1.04528 D23 1.11078 -0.00002 0.00000 0.03825 0.03856 1.14935 D24 -0.93149 0.00000 0.00000 0.03670 0.03675 -0.89474 D25 3.10773 0.00002 0.00000 0.04845 0.04903 -3.12642 D26 -3.12564 -0.00003 0.00000 0.02992 0.03101 -3.09463 D27 1.11527 0.00000 0.00000 0.02838 0.02919 1.14447 D28 -1.12869 0.00001 0.00000 0.04012 0.04147 -1.08721 D29 2.98809 0.00000 0.00000 0.00174 0.00192 2.99000 D30 -0.58447 0.00001 0.00000 -0.00089 -0.00027 -0.58473 D31 1.15135 -0.00001 0.00000 0.01879 0.01845 1.16980 D32 0.09624 -0.00001 0.00000 -0.01324 -0.01317 0.08307 D33 2.80687 0.00000 0.00000 -0.01587 -0.01535 2.79152 D34 -1.74050 -0.00002 0.00000 0.00380 0.00336 -1.73713 D35 -1.56052 0.00001 0.00000 0.12044 0.12058 -1.43995 D36 2.72344 0.00001 0.00000 0.11892 0.11856 2.84200 D37 0.54859 -0.00001 0.00000 0.10940 0.10937 0.65795 D38 1.16243 0.00002 0.00000 0.11831 0.11862 1.28106 D39 -0.83679 0.00002 0.00000 0.11679 0.11661 -0.72018 D40 -3.01164 0.00000 0.00000 0.10727 0.10741 -2.90423 D41 2.95636 0.00001 0.00000 0.11374 0.11417 3.07053 D42 0.95714 0.00001 0.00000 0.11222 0.11216 1.06930 D43 -1.21772 -0.00001 0.00000 0.10270 0.10296 -1.11475 D44 0.99923 -0.00002 0.00000 0.03567 0.03560 1.03483 D45 -0.99929 0.00002 0.00000 0.05011 0.04971 -0.94958 D46 3.04140 -0.00001 0.00000 0.03658 0.03673 3.07813 D47 -1.11458 -0.00002 0.00000 0.03327 0.03299 -1.08159 D48 -3.11310 0.00002 0.00000 0.04771 0.04709 -3.06600 D49 0.92759 -0.00001 0.00000 0.03418 0.03411 0.96170 D50 3.12274 -0.00002 0.00000 0.02523 0.02418 -3.13626 D51 1.12422 0.00001 0.00000 0.03967 0.03829 1.16251 D52 -1.11827 -0.00001 0.00000 0.02614 0.02530 -1.09297 D53 0.00640 0.00001 0.00000 -0.15094 -0.15077 -0.14437 D54 2.17532 0.00000 0.00000 -0.16437 -0.16466 2.01066 D55 -2.08907 0.00000 0.00000 -0.16634 -0.16607 -2.25514 D56 2.10385 0.00000 0.00000 -0.16685 -0.16697 1.93688 D57 -2.01042 -0.00001 0.00000 -0.18028 -0.18086 -2.19128 D58 0.00838 -0.00001 0.00000 -0.18225 -0.18228 -0.17389 D59 -2.16062 0.00000 0.00000 -0.16436 -0.16391 -2.32453 D60 0.00829 -0.00001 0.00000 -0.17779 -0.17780 -0.16951 D61 2.02710 -0.00001 0.00000 -0.17976 -0.17922 1.84788 D62 1.77518 0.00000 0.00000 -0.03563 -0.03565 1.73953 D63 -2.38473 0.00001 0.00000 -0.03909 -0.03910 -2.42383 D64 -0.30970 0.00002 0.00000 -0.03529 -0.03536 -0.34506 D65 2.16453 -0.00002 0.00000 0.03822 0.03748 2.20201 D66 -2.46783 -0.00001 0.00000 0.04812 0.04817 -2.41966 D67 0.19225 -0.00003 0.00000 0.02672 0.02665 0.21890 D68 0.30981 -0.00002 0.00000 0.02999 0.03010 0.33991 D69 -1.77495 -0.00004 0.00000 0.02796 0.02801 -1.74694 D70 2.38532 -0.00002 0.00000 0.02154 0.02155 2.40687 D71 -2.16798 0.00002 0.00000 0.00154 0.00201 -2.16597 D72 -0.19250 0.00002 0.00000 -0.01301 -0.01310 -0.20560 D73 2.46166 0.00002 0.00000 0.01397 0.01367 2.47533 D74 0.00324 -0.00001 0.00000 -0.06067 -0.06066 -0.05743 D75 -1.91690 -0.00004 0.00000 -0.03188 -0.03228 -1.94919 D76 1.77625 -0.00003 0.00000 -0.05785 -0.05837 1.71788 D77 1.92041 0.00001 0.00000 -0.03960 -0.03933 1.88107 D78 0.00026 -0.00002 0.00000 -0.01081 -0.01095 -0.01069 D79 -2.58977 -0.00001 0.00000 -0.03678 -0.03703 -2.62681 D80 -1.76679 -0.00001 0.00000 -0.05899 -0.05849 -1.82528 D81 2.59625 -0.00004 0.00000 -0.03019 -0.03011 2.56614 D82 0.00622 -0.00004 0.00000 -0.05617 -0.05619 -0.04997 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.309033 0.001800 NO RMS Displacement 0.060867 0.001200 NO Predicted change in Energy=-2.461902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815076 -0.699061 1.533731 2 1 0 0.382016 -1.248286 2.364799 3 6 0 1.127005 -1.359751 0.357660 4 1 0 1.021806 -2.442689 0.324058 5 6 0 0.767575 0.710275 1.525048 6 1 0 0.280865 1.240129 2.338984 7 6 0 1.090220 1.370290 0.354338 8 1 0 0.923377 2.443141 0.284189 9 6 0 2.140809 0.792322 -0.570181 10 1 0 3.122421 1.094875 -0.181614 11 1 0 2.068884 1.243089 -1.567356 12 6 0 2.083837 -0.761390 -0.652891 13 1 0 1.811931 -1.092351 -1.664251 14 1 0 3.085603 -1.173265 -0.476490 15 8 0 -1.774061 -1.141464 -0.020353 16 6 0 -2.581504 0.023686 0.165265 17 1 0 -3.448770 -0.003277 -0.518916 18 1 0 -2.913895 0.064634 1.205955 19 8 0 -1.773529 1.142033 -0.129054 20 6 0 -0.720210 -0.728926 -0.828862 21 1 0 -0.415720 -1.407737 -1.613873 22 6 0 -0.712372 0.654250 -0.889660 23 1 0 -0.366584 1.278535 -1.700952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086215 0.000000 3 C 1.384541 2.143838 0.000000 4 H 2.132202 2.449602 1.088554 0.000000 5 C 1.410163 2.165594 2.403538 3.383517 0.000000 6 H 2.166626 2.490604 3.376533 4.262870 1.086335 7 C 2.397683 3.376455 2.730291 3.813713 1.382130 8 H 3.383270 4.271843 3.809048 4.886983 2.137014 9 C 2.899695 3.983910 2.553449 3.537955 2.506489 10 H 3.388871 4.414118 3.209001 4.145195 2.933583 11 H 3.867909 4.951193 3.371587 4.273029 3.397096 12 C 2.528825 3.498530 1.514852 2.215650 2.939687 13 H 3.372756 4.278109 2.151453 2.530036 3.809431 14 H 3.069389 3.922746 2.136981 2.551778 3.595432 15 O 3.051971 3.216990 2.933722 3.103011 3.503872 16 C 3.732535 3.903628 3.962822 4.369447 3.679232 17 H 4.783081 4.953865 4.852435 5.162111 4.739674 18 H 3.820457 3.732252 4.367763 4.749121 3.751252 19 O 3.585437 4.071769 3.861206 4.568308 3.062626 20 C 2.817772 3.418202 2.284289 2.702004 3.134597 21 H 3.453186 4.060989 2.503846 2.625488 3.967239 22 C 3.168180 3.925408 2.999219 3.751201 2.832701 23 H 3.971194 4.845158 3.664594 4.458229 3.466456 6 7 8 9 10 6 H 0.000000 7 C 2.147281 0.000000 8 H 2.466221 1.088010 0.000000 9 C 3.481833 1.514107 2.222001 0.000000 10 H 3.801178 2.119655 2.621180 1.098218 0.000000 11 H 4.296104 2.160294 2.486067 1.096687 1.747051 12 C 4.025929 2.558485 3.534657 1.556955 2.178641 13 H 4.879602 3.264991 4.133479 2.203893 2.949500 14 H 4.649507 3.337889 4.281617 2.182876 2.287524 15 O 3.932070 3.827977 4.496478 4.400914 5.385420 16 C 3.794462 3.915437 4.260528 4.840653 5.813994 17 H 4.860435 4.822000 5.074013 5.646149 6.670851 18 H 3.587761 4.296851 4.607777 5.406868 6.278842 19 O 3.212689 2.913216 3.022740 3.954609 4.896459 20 C 3.861939 3.014021 3.741960 3.250621 4.302439 21 H 4.808482 3.722787 4.497230 3.530636 4.564304 22 C 3.428398 2.304253 2.693275 2.874330 3.924425 23 H 4.091668 2.520896 2.638388 2.793218 3.809892 11 12 13 14 15 11 H 0.000000 12 C 2.203272 0.000000 13 H 2.351530 1.098325 0.000000 14 H 2.839449 1.097402 1.743434 0.000000 15 O 4.779910 3.927842 3.945142 4.881127 0.000000 16 C 5.110286 4.801160 4.888245 5.827576 1.429683 17 H 5.753013 5.585914 5.492982 6.638426 2.085351 18 H 5.823066 5.395827 5.648905 6.352715 2.063426 19 O 4.104030 4.333209 4.494978 5.393745 2.286084 20 C 3.494747 2.809751 2.691038 3.847832 1.390855 21 H 3.633497 2.754821 2.250430 3.688886 2.110757 22 C 2.922565 3.143069 3.165866 4.234989 2.259970 23 H 2.439387 3.356232 3.219996 4.407746 3.265241 16 17 18 19 20 16 C 0.000000 17 H 1.104980 0.000000 18 H 1.093251 1.807176 0.000000 19 O 1.410726 2.066437 2.059969 0.000000 20 C 2.240342 2.840365 3.095557 2.258252 0.000000 21 H 3.147209 3.517219 4.044772 3.248024 1.081545 22 C 2.236991 2.838603 3.096119 1.393739 1.384533 23 H 3.156466 3.541203 4.051229 2.113999 2.217091 21 22 23 21 H 0.000000 22 C 2.205510 0.000000 23 H 2.688132 1.080508 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837969 0.719750 1.459288 2 1 0 -0.426120 1.279320 2.294228 3 6 0 -1.117688 1.365299 0.266821 4 1 0 -1.009907 2.447568 0.221805 5 6 0 -0.792510 -0.689636 1.470355 6 1 0 -0.328302 -1.209344 2.303745 7 6 0 -1.085194 -1.364594 0.300290 8 1 0 -0.918274 -2.438482 0.248654 9 6 0 -2.110087 -0.797525 -0.659161 10 1 0 -3.102096 -1.093709 -0.292724 11 1 0 -2.012585 -1.261463 -1.648089 12 6 0 -2.048467 0.754892 -0.760715 13 1 0 -1.749429 1.072176 -1.768795 14 1 0 -3.053879 1.170307 -0.616258 15 8 0 1.791993 1.138425 -0.031530 16 6 0 2.592390 -0.025193 0.190623 17 1 0 3.477457 -0.008320 -0.470704 18 1 0 2.897129 -0.052860 1.240179 19 8 0 1.790679 -1.146303 -0.110238 20 6 0 0.759193 0.716604 -0.862113 21 1 0 0.476617 1.385408 -1.663731 22 6 0 0.750750 -0.667241 -0.904944 23 1 0 0.425501 -1.301714 -1.716827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9592835 1.0011966 0.9292325 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7671675942 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002537 0.000331 0.000094 Ang= 0.29 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. 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) = -500.508022032 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.000194607 -0.000141951 -0.000179273 2 1 -0.000065978 -0.000057688 -0.000024738 3 6 0.000624062 -0.000434203 0.000368637 4 1 -0.000432116 0.000048295 -0.000335357 5 6 0.000329970 -0.000067850 0.000380482 6 1 0.000027853 -0.000025088 -0.000038108 7 6 -0.000784300 0.000223416 -0.000859067 8 1 0.000359956 0.000055003 0.000446936 9 6 0.000528055 -0.000491808 0.000200284 10 1 0.000128321 -0.000004665 -0.000298111 11 1 -0.000368065 -0.000274708 -0.000101376 12 6 -0.000375466 0.000779135 -0.000246371 13 1 0.000420234 -0.000027803 -0.000033408 14 1 0.000118463 0.000344014 0.000501248 15 8 -0.003220079 0.004243560 -0.000216905 16 6 -0.000795811 -0.006027382 0.001435502 17 1 0.000027617 -0.001021780 -0.000009024 18 1 -0.000143638 0.000530898 0.000094446 19 8 0.001894173 0.004144744 -0.000432290 20 6 0.000916476 -0.000833028 -0.002191528 21 1 0.000675488 -0.000345015 0.000422699 22 6 0.000955343 -0.000191647 0.001596893 23 1 -0.000625952 -0.000424449 -0.000481572 ------------------------------------------------------------------- Cartesian Forces: Max 0.006027382 RMS 0.001242482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004254932 RMS 0.000533338 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 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00070 0.00196 0.00333 0.00482 Eigenvalues --- 0.01337 0.01437 0.01492 0.01599 0.02275 Eigenvalues --- 0.02449 0.02527 0.02798 0.03170 0.03508 Eigenvalues --- 0.03611 0.03982 0.04261 0.04658 0.05117 Eigenvalues --- 0.05138 0.05417 0.07040 0.07113 0.07367 Eigenvalues --- 0.07399 0.07834 0.08407 0.09108 0.09510 Eigenvalues --- 0.09879 0.10048 0.10481 0.11072 0.11674 Eigenvalues --- 0.11714 0.12637 0.14467 0.18471 0.18903 Eigenvalues --- 0.23378 0.25284 0.25661 0.25683 0.28451 Eigenvalues --- 0.29189 0.29734 0.30240 0.31288 0.31681 Eigenvalues --- 0.31795 0.32555 0.33710 0.35079 0.35085 Eigenvalues --- 0.35788 0.35868 0.37398 0.38576 0.38947 Eigenvalues --- 0.41317 0.41408 0.43655 Eigenvectors required to have negative eigenvalues: R6 R11 D81 D79 D66 1 0.56512 0.55890 0.17487 -0.17324 -0.15255 D73 R24 D5 D30 D11 1 0.14782 -0.12396 -0.12032 0.11584 0.11289 RFO step: Lambda0=7.564111656D-07 Lambda=-5.77135329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03358485 RMS(Int)= 0.00077669 Iteration 2 RMS(Cart)= 0.00096186 RMS(Int)= 0.00019419 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00019419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05265 0.00004 0.00000 0.00022 0.00022 2.05287 R2 2.61640 -0.00011 0.00000 -0.00250 -0.00256 2.61384 R3 2.66482 0.00007 0.00000 0.00088 0.00076 2.66558 R4 2.05707 0.00000 0.00000 -0.00043 -0.00043 2.05664 R5 2.86266 0.00021 0.00000 -0.00077 -0.00070 2.86195 R6 4.31668 0.00012 0.00000 0.03576 0.03572 4.35240 R7 2.05288 -0.00005 0.00000 -0.00008 -0.00008 2.05279 R8 2.61185 0.00022 0.00000 0.00230 0.00224 2.61409 R9 2.05604 -0.00003 0.00000 0.00028 0.00028 2.05632 R10 2.86125 0.00033 0.00000 0.00088 0.00095 2.86220 R11 4.35441 0.00001 0.00000 -0.02498 -0.02498 4.32943 R12 2.07533 0.00001 0.00000 -0.00058 -0.00058 2.07475 R13 2.07244 0.00000 0.00000 0.00089 0.00089 2.07333 R14 2.94222 -0.00063 0.00000 -0.00134 -0.00116 2.94106 R15 2.07553 -0.00007 0.00000 -0.00096 -0.00096 2.07458 R16 2.07379 0.00006 0.00000 0.00068 0.00068 2.07447 R17 2.70171 -0.00339 0.00000 -0.01701 -0.01697 2.68474 R18 2.62833 0.00118 0.00000 0.00245 0.00243 2.63077 R19 2.08811 0.00001 0.00000 -0.00034 -0.00034 2.08777 R20 2.06594 0.00015 0.00000 0.00089 0.00089 2.06684 R21 2.66588 0.00425 0.00000 0.01904 0.01912 2.68501 R22 2.63379 0.00097 0.00000 0.00031 0.00029 2.63407 R23 2.04382 0.00010 0.00000 -0.00129 -0.00129 2.04253 R24 2.61639 0.00008 0.00000 -0.00052 -0.00065 2.61574 R25 2.04186 -0.00008 0.00000 0.00091 0.00091 2.04277 A1 2.09260 -0.00008 0.00000 0.00197 0.00207 2.09467 A2 2.09049 -0.00001 0.00000 -0.00003 0.00009 2.09058 A3 2.07062 0.00011 0.00000 0.00009 -0.00016 2.07046 A4 2.07051 -0.00001 0.00000 0.00519 0.00511 2.07563 A5 2.11819 -0.00015 0.00000 -0.00665 -0.00690 2.11129 A6 1.69839 -0.00008 0.00000 -0.00514 -0.00496 1.69344 A7 2.01907 0.00021 0.00000 0.00333 0.00367 2.02274 A8 1.75234 -0.00012 0.00000 -0.00921 -0.00913 1.74321 A9 1.62601 0.00008 0.00000 0.00946 0.00914 1.63516 A10 2.09201 0.00005 0.00000 -0.00109 -0.00098 2.09103 A11 2.06531 -0.00007 0.00000 0.00222 0.00197 2.06728 A12 2.10170 0.00001 0.00000 -0.00330 -0.00320 2.09850 A13 2.08254 0.00000 0.00000 -0.00489 -0.00495 2.07758 A14 2.09081 -0.00017 0.00000 0.00686 0.00658 2.09739 A15 1.69741 -0.00006 0.00000 0.00522 0.00542 1.70283 A16 2.03023 0.00008 0.00000 -0.00416 -0.00382 2.02641 A17 1.72303 0.00013 0.00000 0.00867 0.00872 1.73175 A18 1.66548 0.00015 0.00000 -0.00865 -0.00892 1.65656 A19 1.87443 0.00007 0.00000 0.00620 0.00646 1.88089 A20 1.93135 0.00005 0.00000 -0.00519 -0.00484 1.92651 A21 1.96923 0.00006 0.00000 0.00137 0.00037 1.96960 A22 1.84117 0.00006 0.00000 -0.00072 -0.00087 1.84031 A23 1.90331 -0.00007 0.00000 0.00077 0.00106 1.90438 A24 1.93849 -0.00016 0.00000 -0.00216 -0.00189 1.93661 A25 1.96259 0.00018 0.00000 0.00668 0.00569 1.96828 A26 1.91652 0.00007 0.00000 0.00399 0.00427 1.92079 A27 1.89769 -0.00003 0.00000 -0.00859 -0.00827 1.88943 A28 1.93765 -0.00014 0.00000 -0.00050 -0.00025 1.93740 A29 1.90985 -0.00018 0.00000 -0.00437 -0.00406 1.90579 A30 1.83476 0.00009 0.00000 0.00219 0.00205 1.83681 A31 1.83555 0.00176 0.00000 0.01220 0.01193 1.84748 A32 1.92090 -0.00098 0.00000 -0.00295 -0.00290 1.91800 A33 1.90268 0.00082 0.00000 0.01003 0.01006 1.91274 A34 1.87079 -0.00055 0.00000 0.00080 0.00065 1.87144 A35 1.93018 -0.00003 0.00000 -0.00135 -0.00136 1.92881 A36 1.91738 0.00090 0.00000 0.00108 0.00111 1.91849 A37 1.92095 -0.00019 0.00000 -0.00751 -0.00747 1.91348 A38 1.84676 -0.00071 0.00000 0.00027 -0.00007 1.84669 A39 1.80171 0.00037 0.00000 -0.00715 -0.00707 1.79464 A40 1.54682 -0.00030 0.00000 -0.00943 -0.00927 1.53755 A41 1.86933 0.00002 0.00000 -0.00393 -0.00416 1.86517 A42 2.03653 0.00031 0.00000 0.00061 0.00055 2.03709 A43 1.90301 -0.00069 0.00000 -0.00265 -0.00259 1.90042 A44 2.20626 0.00040 0.00000 0.01359 0.01335 2.21961 A45 1.76424 0.00008 0.00000 0.01287 0.01305 1.77729 A46 1.86624 0.00001 0.00000 0.00576 0.00547 1.87171 A47 1.54626 0.00022 0.00000 0.00678 0.00696 1.55322 A48 1.89797 0.00030 0.00000 0.00361 0.00357 1.90153 A49 2.03891 -0.00003 0.00000 -0.00379 -0.00393 2.03498 A50 2.22937 -0.00044 0.00000 -0.01274 -0.01296 2.21641 D1 -0.10433 0.00014 0.00000 0.01135 0.01133 -0.09300 D2 -2.82095 -0.00003 0.00000 0.00547 0.00530 -2.81565 D3 1.74758 -0.00004 0.00000 -0.00109 -0.00095 1.74663 D4 -2.98699 0.00009 0.00000 0.00261 0.00257 -2.98442 D5 0.57958 -0.00009 0.00000 -0.00327 -0.00346 0.57611 D6 -1.13507 -0.00010 0.00000 -0.00983 -0.00972 -1.14479 D7 -0.02142 0.00005 0.00000 0.01298 0.01298 -0.00844 D8 -2.92970 0.00013 0.00000 0.02374 0.02371 -2.90598 D9 2.86155 0.00010 0.00000 0.02201 0.02203 2.88358 D10 -0.04672 0.00018 0.00000 0.03277 0.03276 -0.01396 D11 -0.44649 -0.00006 0.00000 -0.05650 -0.05650 -0.50298 D12 -2.61325 -0.00006 0.00000 -0.06359 -0.06349 -2.67674 D13 1.67125 -0.00019 0.00000 -0.06361 -0.06364 1.60760 D14 3.10832 -0.00018 0.00000 -0.06273 -0.06279 3.04553 D15 0.94156 -0.00018 0.00000 -0.06982 -0.06978 0.87178 D16 -1.05713 -0.00031 0.00000 -0.06984 -0.06993 -1.12707 D17 1.30829 -0.00012 0.00000 -0.05775 -0.05782 1.25047 D18 -0.85847 -0.00012 0.00000 -0.06484 -0.06481 -0.92329 D19 -2.85716 -0.00025 0.00000 -0.06486 -0.06497 -2.92213 D20 -0.96214 0.00044 0.00000 -0.01654 -0.01648 -0.97862 D21 -3.00623 0.00016 0.00000 -0.01413 -0.01417 -3.02039 D22 1.04528 -0.00015 0.00000 -0.02431 -0.02415 1.02113 D23 1.14935 0.00038 0.00000 -0.01499 -0.01486 1.13449 D24 -0.89474 0.00010 0.00000 -0.01257 -0.01255 -0.90729 D25 -3.12642 -0.00021 0.00000 -0.02275 -0.02253 3.13423 D26 -3.09463 0.00059 0.00000 -0.01078 -0.01041 -3.10504 D27 1.14447 0.00031 0.00000 -0.00836 -0.00810 1.13637 D28 -1.08721 0.00000 0.00000 -0.01854 -0.01808 -1.10530 D29 2.99000 0.00007 0.00000 0.00198 0.00204 2.99204 D30 -0.58473 -0.00013 0.00000 -0.00471 -0.00453 -0.58927 D31 1.16980 -0.00004 0.00000 -0.01010 -0.01017 1.15963 D32 0.08307 0.00015 0.00000 0.01249 0.01251 0.09558 D33 2.79152 -0.00005 0.00000 0.00581 0.00594 2.79746 D34 -1.73713 0.00004 0.00000 0.00041 0.00030 -1.73683 D35 -1.43995 0.00003 0.00000 -0.06237 -0.06230 -1.50225 D36 2.84200 -0.00010 0.00000 -0.06228 -0.06235 2.77965 D37 0.65795 0.00002 0.00000 -0.05642 -0.05639 0.60156 D38 1.28106 -0.00019 0.00000 -0.06914 -0.06906 1.21200 D39 -0.72018 -0.00032 0.00000 -0.06906 -0.06911 -0.78928 D40 -2.90423 -0.00019 0.00000 -0.06319 -0.06314 -2.96737 D41 3.07053 0.00005 0.00000 -0.06473 -0.06463 3.00590 D42 1.06930 -0.00008 0.00000 -0.06464 -0.06468 1.00461 D43 -1.11475 0.00005 0.00000 -0.05878 -0.05872 -1.17347 D44 1.03483 0.00019 0.00000 -0.01085 -0.01088 1.02395 D45 -0.94958 -0.00018 0.00000 -0.02221 -0.02236 -0.97194 D46 3.07813 0.00021 0.00000 -0.01238 -0.01235 3.06578 D47 -1.08159 0.00017 0.00000 -0.00921 -0.00931 -1.09090 D48 -3.06600 -0.00019 0.00000 -0.02056 -0.02079 -3.08679 D49 0.96170 0.00020 0.00000 -0.01074 -0.01077 0.95093 D50 -3.13626 0.00003 0.00000 -0.00462 -0.00498 -3.14124 D51 1.16251 -0.00033 0.00000 -0.01598 -0.01646 1.14605 D52 -1.09297 0.00005 0.00000 -0.00615 -0.00645 -1.09942 D53 -0.14437 0.00006 0.00000 0.07906 0.07912 -0.06524 D54 2.01066 0.00018 0.00000 0.08880 0.08873 2.09939 D55 -2.25514 0.00010 0.00000 0.08858 0.08867 -2.16647 D56 1.93688 0.00014 0.00000 0.08824 0.08821 2.02509 D57 -2.19128 0.00026 0.00000 0.09798 0.09782 -2.09346 D58 -0.17389 0.00018 0.00000 0.09776 0.09776 -0.07614 D59 -2.32453 0.00007 0.00000 0.08659 0.08672 -2.23782 D60 -0.16951 0.00019 0.00000 0.09633 0.09633 -0.07318 D61 1.84788 0.00011 0.00000 0.09610 0.09626 1.94414 D62 1.73953 0.00040 0.00000 0.03309 0.03308 1.77261 D63 -2.42383 0.00028 0.00000 0.03598 0.03601 -2.38782 D64 -0.34506 0.00019 0.00000 0.03297 0.03299 -0.31207 D65 2.20201 0.00010 0.00000 -0.02643 -0.02668 2.17533 D66 -2.41966 0.00003 0.00000 -0.04091 -0.04091 -2.46057 D67 0.21890 0.00018 0.00000 -0.01747 -0.01758 0.20132 D68 0.33991 -0.00044 0.00000 -0.03562 -0.03558 0.30432 D69 -1.74694 0.00055 0.00000 -0.03315 -0.03310 -1.78004 D70 2.40687 0.00012 0.00000 -0.02726 -0.02728 2.37959 D71 -2.16597 0.00029 0.00000 0.01072 0.01078 -2.15519 D72 -0.20560 0.00044 0.00000 0.02415 0.02413 -0.18147 D73 2.47533 0.00001 0.00000 -0.00286 -0.00304 2.47230 D74 -0.05743 0.00020 0.00000 0.02858 0.02858 -0.02885 D75 -1.94919 -0.00002 0.00000 0.00969 0.00950 -1.93969 D76 1.71788 0.00029 0.00000 0.03664 0.03641 1.75429 D77 1.88107 0.00032 0.00000 0.01718 0.01724 1.89832 D78 -0.01069 0.00010 0.00000 -0.00171 -0.00184 -0.01253 D79 -2.62681 0.00041 0.00000 0.02524 0.02507 -2.60173 D80 -1.82528 0.00041 0.00000 0.03801 0.03822 -1.78706 D81 2.56614 0.00018 0.00000 0.01912 0.01914 2.58529 D82 -0.04997 0.00050 0.00000 0.04607 0.04605 -0.00392 Item Value Threshold Converged? Maximum Force 0.004255 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.174973 0.001800 NO RMS Displacement 0.033528 0.001200 NO Predicted change in Energy=-3.390966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798014 -0.706551 1.529850 2 1 0 0.347036 -1.251466 2.354350 3 6 0 1.121563 -1.367239 0.358521 4 1 0 0.998576 -2.447610 0.312348 5 6 0 0.774229 0.703805 1.525846 6 1 0 0.298256 1.238155 2.343125 7 6 0 1.092442 1.364865 0.353113 8 1 0 0.942221 2.441087 0.296011 9 6 0 2.124510 0.784955 -0.591654 10 1 0 3.113407 1.125023 -0.257219 11 1 0 1.997485 1.201528 -1.598673 12 6 0 2.105495 -0.770886 -0.626311 13 1 0 1.894876 -1.139391 -1.638758 14 1 0 3.106959 -1.149548 -0.383899 15 8 0 -1.782752 -1.136419 -0.063285 16 6 0 -2.580558 0.015100 0.173173 17 1 0 -3.465679 0.001417 -0.487859 18 1 0 -2.886543 0.040022 1.222928 19 8 0 -1.777103 1.150462 -0.117017 20 6 0 -0.721265 -0.707523 -0.855340 21 1 0 -0.399072 -1.377148 -1.640234 22 6 0 -0.711387 0.676406 -0.880203 23 1 0 -0.375932 1.310016 -1.689242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086330 0.000000 3 C 1.383186 2.143975 0.000000 4 H 2.133969 2.454595 1.088329 0.000000 5 C 1.410563 2.166103 2.402605 3.384424 0.000000 6 H 2.166346 2.490124 3.377064 4.266071 1.086290 7 C 2.400450 3.377242 2.732264 3.813847 1.383315 8 H 3.383901 4.269187 3.813059 4.889049 2.135149 9 C 2.912896 3.998170 2.557474 3.540399 2.512697 10 H 3.450989 4.485622 3.249299 4.190539 2.971279 11 H 3.855796 4.936351 3.346104 4.238635 3.392153 12 C 2.522435 3.493920 1.514481 2.217601 2.928952 13 H 3.380908 4.284073 2.153846 2.514280 3.829875 14 H 3.031487 3.889161 2.130815 2.571964 3.538880 15 O 3.063204 3.224002 2.943849 3.097759 3.528444 16 C 3.711617 3.864263 3.956124 4.346782 3.682206 17 H 4.769847 4.917790 4.861313 5.154380 4.746069 18 H 3.771940 3.661160 4.335032 4.702300 3.732777 19 O 3.576576 4.048318 3.868749 4.564522 3.067213 20 C 2.827957 3.426259 2.303193 2.710950 3.146171 21 H 3.454294 4.065608 2.511464 2.629046 3.966240 22 C 3.162154 3.911430 3.011749 3.755746 2.827875 23 H 3.975833 4.840920 3.688295 4.473856 3.468018 6 7 8 9 10 6 H 0.000000 7 C 2.146377 0.000000 8 H 2.460165 1.088156 0.000000 9 C 3.486190 1.514610 2.220029 0.000000 10 H 3.834014 2.124695 2.598487 1.097911 0.000000 11 H 4.292610 2.157604 2.497983 1.097159 1.746606 12 C 4.014961 2.558706 3.538454 1.556343 2.178666 13 H 4.904826 3.298901 4.179798 2.202786 2.919082 14 H 4.585477 3.305108 4.247474 2.179604 2.278106 15 O 3.969887 3.833608 4.511444 4.386064 5.396675 16 C 3.806853 3.917292 4.279074 4.828593 5.817079 17 H 4.869414 4.831427 5.098629 5.645788 6.678327 18 H 3.582361 4.283002 4.613429 5.381290 6.274349 19 O 3.219799 2.915695 3.038261 3.947336 4.892585 20 C 3.880111 3.007438 3.742531 3.224199 4.291932 21 H 4.815934 3.703604 4.486316 3.484635 4.528918 22 C 3.424147 2.291035 2.689237 2.852605 3.901078 23 H 4.088970 2.516018 2.637817 2.780755 3.776294 11 12 13 14 15 11 H 0.000000 12 C 2.201720 0.000000 13 H 2.343510 1.097819 0.000000 14 H 2.869524 1.097761 1.744683 0.000000 15 O 4.702511 3.945768 4.000885 4.900229 0.000000 16 C 5.050300 4.818303 4.964419 5.832202 1.420705 17 H 5.702660 5.626153 5.600139 6.673462 2.075373 18 H 5.758842 5.384952 5.695808 6.318151 2.063180 19 O 4.055296 4.361826 4.587216 5.405121 2.287518 20 C 3.404207 2.836731 2.764859 3.882388 1.392142 21 H 3.520623 2.769197 2.306237 3.731277 2.111703 22 C 2.851305 3.177096 3.265752 4.261478 2.258653 23 H 2.377621 3.408439 3.340466 4.459137 3.256981 16 17 18 19 20 16 C 0.000000 17 H 1.104802 0.000000 18 H 1.093725 1.806565 0.000000 19 O 1.420843 2.075841 2.063828 0.000000 20 C 2.244325 2.858224 3.092968 2.260978 0.000000 21 H 3.160013 3.554221 4.048898 3.256988 1.080863 22 C 2.245156 2.862807 3.091835 1.393890 1.384188 23 H 3.163190 3.564027 4.049294 2.112020 2.210229 21 22 23 21 H 0.000000 22 C 2.211848 0.000000 23 H 2.687711 1.080988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827111 0.727126 1.456475 2 1 0 -0.400547 1.286078 2.284562 3 6 0 -1.120499 1.368803 0.266778 4 1 0 -0.999609 2.448769 0.207471 5 6 0 -0.798900 -0.683037 1.474684 6 1 0 -0.343841 -1.203241 2.312739 7 6 0 -1.082860 -1.362949 0.303938 8 1 0 -0.927831 -2.439385 0.267423 9 6 0 -2.090452 -0.801066 -0.677433 10 1 0 -3.087085 -1.139455 -0.364986 11 1 0 -1.934630 -1.232451 -1.674119 12 6 0 -2.075268 0.754126 -0.735340 13 1 0 -1.838143 1.107932 -1.747170 14 1 0 -3.084149 1.132937 -0.526202 15 8 0 1.794970 1.141721 -0.071931 16 6 0 2.589532 -0.003285 0.203817 17 1 0 3.492370 0.003434 -0.432914 18 1 0 2.866740 -0.011182 1.261799 19 8 0 1.797808 -1.145718 -0.090828 20 6 0 0.756883 0.697140 -0.886045 21 1 0 0.454246 1.353631 -1.689596 22 6 0 0.751935 -0.687034 -0.890008 23 1 0 0.440699 -1.334032 -1.698130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9562153 0.9995850 0.9276956 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3421135979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003212 -0.000357 -0.001401 Ang= 0.40 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. 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) = -500.508350586 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 0.000040004 -0.000061835 -0.000016087 2 1 -0.000006076 -0.000004212 -0.000003213 3 6 0.000015116 0.000121582 0.000073553 4 1 -0.000070978 0.000011693 -0.000059427 5 6 0.000042641 0.000033715 -0.000017026 6 1 0.000002581 -0.000001361 -0.000000191 7 6 -0.000064468 -0.000166261 -0.000021887 8 1 0.000078136 0.000012375 0.000043560 9 6 0.000017967 0.000209001 0.000091542 10 1 -0.000001231 0.000119085 -0.000136510 11 1 -0.000121400 -0.000007380 0.000015598 12 6 -0.000075027 -0.000207239 -0.000007784 13 1 0.000106713 -0.000095061 0.000008650 14 1 -0.000035163 -0.000014386 0.000074106 15 8 0.000024678 -0.000177472 -0.000000405 16 6 0.000046539 0.000208718 -0.000017894 17 1 -0.000028493 0.000053871 0.000021543 18 1 0.000023569 -0.000023368 0.000009647 19 8 -0.000082019 -0.000151431 -0.000056290 20 6 -0.000031237 0.000173871 -0.000085202 21 1 0.000078394 0.000010288 0.000016443 22 6 0.000106038 -0.000039759 0.000112101 23 1 -0.000066283 -0.000004434 -0.000044827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209001 RMS 0.000080580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216213 RMS 0.000039804 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 6 7 8 9 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00071 0.00306 0.00339 0.00482 Eigenvalues --- 0.01337 0.01437 0.01492 0.01598 0.02275 Eigenvalues --- 0.02449 0.02526 0.02798 0.03170 0.03512 Eigenvalues --- 0.03614 0.03984 0.04261 0.04660 0.05118 Eigenvalues --- 0.05140 0.05420 0.07041 0.07115 0.07367 Eigenvalues --- 0.07401 0.07835 0.08407 0.09116 0.09512 Eigenvalues --- 0.09910 0.10066 0.10483 0.11096 0.11678 Eigenvalues --- 0.11714 0.12656 0.14481 0.18522 0.18915 Eigenvalues --- 0.23501 0.25307 0.25713 0.25762 0.28477 Eigenvalues --- 0.29311 0.29739 0.30244 0.31292 0.31684 Eigenvalues --- 0.31842 0.32556 0.33711 0.35079 0.35086 Eigenvalues --- 0.35789 0.35868 0.37441 0.38576 0.38957 Eigenvalues --- 0.41340 0.41445 0.43662 Eigenvectors required to have negative eigenvalues: R6 R11 D81 D79 D66 1 0.56663 0.55774 0.17524 -0.17182 -0.15463 D73 R24 D5 D30 D11 1 0.15158 -0.12413 -0.12010 0.11603 0.11421 RFO step: Lambda0=1.746655598D-11 Lambda=-6.45447755D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02358168 RMS(Int)= 0.00033800 Iteration 2 RMS(Cart)= 0.00042568 RMS(Int)= 0.00008893 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05287 0.00000 0.00000 0.00004 0.00004 2.05290 R2 2.61384 -0.00005 0.00000 -0.00081 -0.00081 2.61303 R3 2.66558 0.00002 0.00000 0.00008 0.00009 2.66566 R4 2.05664 0.00000 0.00000 -0.00013 -0.00013 2.05651 R5 2.86195 -0.00008 0.00000 -0.00055 -0.00054 2.86141 R6 4.35240 -0.00001 0.00000 -0.00169 -0.00169 4.35071 R7 2.05279 0.00000 0.00000 0.00003 0.00003 2.05282 R8 2.61409 -0.00002 0.00000 -0.00025 -0.00024 2.61384 R9 2.05632 0.00000 0.00000 0.00026 0.00026 2.05658 R10 2.86220 -0.00010 0.00000 -0.00052 -0.00052 2.86168 R11 4.32943 -0.00002 0.00000 0.00347 0.00346 4.33289 R12 2.07475 -0.00001 0.00000 -0.00023 -0.00023 2.07452 R13 2.07333 0.00000 0.00000 0.00058 0.00058 2.07391 R14 2.94106 0.00022 0.00000 0.00235 0.00237 2.94343 R15 2.07458 0.00000 0.00000 -0.00051 -0.00051 2.07406 R16 2.07447 -0.00001 0.00000 0.00011 0.00011 2.07458 R17 2.68474 0.00011 0.00000 0.00259 0.00264 2.68738 R18 2.63077 0.00005 0.00000 0.00053 0.00050 2.63126 R19 2.08777 0.00001 0.00000 -0.00009 -0.00009 2.08769 R20 2.06684 0.00000 0.00000 0.00024 0.00024 2.06708 R21 2.68501 -0.00017 0.00000 -0.00231 -0.00225 2.68275 R22 2.63407 -0.00004 0.00000 -0.00166 -0.00168 2.63239 R23 2.04253 0.00001 0.00000 -0.00009 -0.00009 2.04245 R24 2.61574 -0.00009 0.00000 -0.00087 -0.00096 2.61477 R25 2.04277 0.00001 0.00000 0.00004 0.00004 2.04281 A1 2.09467 0.00000 0.00000 0.00160 0.00166 2.09633 A2 2.09058 0.00001 0.00000 0.00031 0.00037 2.09095 A3 2.07046 -0.00001 0.00000 -0.00119 -0.00130 2.06915 A4 2.07563 0.00000 0.00000 0.00120 0.00121 2.07684 A5 2.11129 0.00004 0.00000 -0.00442 -0.00458 2.10671 A6 1.69344 0.00003 0.00000 0.00446 0.00452 1.69796 A7 2.02274 -0.00003 0.00000 0.00095 0.00109 2.02383 A8 1.74321 -0.00001 0.00000 -0.00592 -0.00588 1.73733 A9 1.63516 -0.00004 0.00000 0.00674 0.00665 1.64181 A10 2.09103 0.00000 0.00000 -0.00016 -0.00010 2.09093 A11 2.06728 0.00000 0.00000 0.00102 0.00090 2.06818 A12 2.09850 0.00000 0.00000 -0.00172 -0.00167 2.09683 A13 2.07758 -0.00001 0.00000 -0.00168 -0.00168 2.07590 A14 2.09739 0.00004 0.00000 0.00714 0.00700 2.10439 A15 1.70283 0.00004 0.00000 -0.00074 -0.00067 1.70216 A16 2.02641 -0.00004 0.00000 -0.00303 -0.00290 2.02351 A17 1.73175 0.00001 0.00000 0.00505 0.00508 1.73683 A18 1.65656 -0.00003 0.00000 -0.00987 -0.00998 1.64658 A19 1.88089 0.00000 0.00000 0.00377 0.00392 1.88482 A20 1.92651 -0.00002 0.00000 -0.00359 -0.00343 1.92308 A21 1.96960 -0.00004 0.00000 -0.00032 -0.00082 1.96878 A22 1.84031 -0.00003 0.00000 -0.00210 -0.00217 1.83814 A23 1.90438 0.00005 0.00000 0.00198 0.00213 1.90651 A24 1.93661 0.00004 0.00000 0.00034 0.00047 1.93708 A25 1.96828 -0.00003 0.00000 0.00110 0.00061 1.96889 A26 1.92079 -0.00002 0.00000 0.00148 0.00164 1.92243 A27 1.88943 -0.00001 0.00000 -0.00372 -0.00358 1.88585 A28 1.93740 0.00004 0.00000 0.00007 0.00020 1.93760 A29 1.90579 0.00004 0.00000 0.00027 0.00043 1.90622 A30 1.83681 -0.00002 0.00000 0.00064 0.00056 1.83737 A31 1.84748 -0.00006 0.00000 0.00024 0.00011 1.84759 A32 1.91800 0.00006 0.00000 0.00084 0.00086 1.91886 A33 1.91274 -0.00003 0.00000 -0.00134 -0.00135 1.91139 A34 1.87144 -0.00001 0.00000 0.00097 0.00096 1.87239 A35 1.92881 0.00000 0.00000 -0.00083 -0.00083 1.92799 A36 1.91849 -0.00004 0.00000 -0.00028 -0.00026 1.91823 A37 1.91348 0.00002 0.00000 0.00068 0.00067 1.91415 A38 1.84669 0.00006 0.00000 0.00303 0.00295 1.84964 A39 1.79464 -0.00003 0.00000 -0.00711 -0.00700 1.78764 A40 1.53755 -0.00001 0.00000 0.00402 0.00408 1.54163 A41 1.86517 0.00002 0.00000 0.00162 0.00146 1.86662 A42 2.03709 0.00000 0.00000 -0.00102 -0.00100 2.03609 A43 1.90042 0.00001 0.00000 0.00210 0.00212 1.90254 A44 2.21961 0.00001 0.00000 -0.00093 -0.00097 2.21865 A45 1.77729 0.00000 0.00000 0.00931 0.00941 1.78670 A46 1.87171 0.00000 0.00000 -0.00118 -0.00136 1.87035 A47 1.55322 0.00002 0.00000 -0.00535 -0.00527 1.54795 A48 1.90153 0.00000 0.00000 -0.00082 -0.00080 1.90074 A49 2.03498 -0.00001 0.00000 -0.00031 -0.00029 2.03470 A50 2.21641 0.00000 0.00000 0.00031 0.00026 2.21667 D1 -0.09300 0.00001 0.00000 0.00154 0.00153 -0.09148 D2 -2.81565 0.00000 0.00000 0.00745 0.00739 -2.80827 D3 1.74663 0.00001 0.00000 -0.00238 -0.00231 1.74432 D4 -2.98442 0.00002 0.00000 -0.00176 -0.00178 -2.98621 D5 0.57611 0.00001 0.00000 0.00415 0.00408 0.58019 D6 -1.14479 0.00002 0.00000 -0.00568 -0.00562 -1.15041 D7 -0.00844 0.00001 0.00000 0.00757 0.00757 -0.00087 D8 -2.90598 0.00003 0.00000 0.01169 0.01169 -2.89429 D9 2.88358 0.00000 0.00000 0.01105 0.01106 2.89464 D10 -0.01396 0.00002 0.00000 0.01517 0.01518 0.00122 D11 -0.50298 -0.00003 0.00000 -0.04293 -0.04294 -0.54592 D12 -2.67674 -0.00006 0.00000 -0.04496 -0.04491 -2.72165 D13 1.60760 -0.00001 0.00000 -0.04445 -0.04447 1.56313 D14 3.04553 -0.00005 0.00000 -0.03730 -0.03733 3.00820 D15 0.87178 -0.00007 0.00000 -0.03933 -0.03930 0.83248 D16 -1.12707 -0.00003 0.00000 -0.03881 -0.03886 -1.16593 D17 1.25047 -0.00001 0.00000 -0.03426 -0.03432 1.21615 D18 -0.92329 -0.00003 0.00000 -0.03629 -0.03629 -0.95957 D19 -2.92213 0.00001 0.00000 -0.03577 -0.03585 -2.95798 D20 -0.97862 -0.00002 0.00000 -0.02280 -0.02278 -1.00139 D21 -3.02039 -0.00001 0.00000 -0.02215 -0.02216 -3.04256 D22 1.02113 -0.00002 0.00000 -0.02293 -0.02291 0.99821 D23 1.13449 -0.00001 0.00000 -0.02178 -0.02174 1.11275 D24 -0.90729 -0.00001 0.00000 -0.02113 -0.02112 -0.92841 D25 3.13423 -0.00001 0.00000 -0.02191 -0.02187 3.11236 D26 -3.10504 -0.00006 0.00000 -0.02022 -0.02008 -3.12511 D27 1.13637 -0.00005 0.00000 -0.01957 -0.01946 1.11691 D28 -1.10530 -0.00006 0.00000 -0.02035 -0.02021 -1.12551 D29 2.99204 0.00000 0.00000 -0.00237 -0.00235 2.98969 D30 -0.58927 -0.00003 0.00000 0.00303 0.00312 -0.58615 D31 1.15963 -0.00003 0.00000 -0.00738 -0.00745 1.15218 D32 0.09558 0.00002 0.00000 0.00155 0.00156 0.09714 D33 2.79746 -0.00001 0.00000 0.00694 0.00703 2.80448 D34 -1.73683 -0.00001 0.00000 -0.00347 -0.00354 -1.74037 D35 -1.50225 -0.00005 0.00000 -0.04722 -0.04722 -1.54947 D36 2.77965 -0.00001 0.00000 -0.04495 -0.04502 2.73463 D37 0.60156 -0.00001 0.00000 -0.04239 -0.04240 0.55917 D38 1.21200 -0.00007 0.00000 -0.04175 -0.04171 1.17029 D39 -0.78928 -0.00003 0.00000 -0.03948 -0.03951 -0.82880 D40 -2.96737 -0.00003 0.00000 -0.03692 -0.03689 -3.00426 D41 3.00590 -0.00009 0.00000 -0.04180 -0.04171 2.96418 D42 1.00461 -0.00005 0.00000 -0.03953 -0.03951 0.96510 D43 -1.17347 -0.00005 0.00000 -0.03697 -0.03689 -1.21037 D44 1.02395 0.00000 0.00000 -0.01923 -0.01925 1.00470 D45 -0.97194 0.00000 0.00000 -0.02194 -0.02196 -0.99391 D46 3.06578 0.00000 0.00000 -0.01996 -0.01994 3.04584 D47 -1.09090 0.00000 0.00000 -0.01856 -0.01860 -1.10950 D48 -3.08679 0.00000 0.00000 -0.02127 -0.02132 -3.10811 D49 0.95093 -0.00001 0.00000 -0.01928 -0.01930 0.93163 D50 -3.14124 0.00005 0.00000 -0.01411 -0.01424 3.12770 D51 1.14605 0.00004 0.00000 -0.01682 -0.01696 1.12909 D52 -1.09942 0.00004 0.00000 -0.01483 -0.01494 -1.11435 D53 -0.06524 0.00003 0.00000 0.05737 0.05736 -0.00788 D54 2.09939 0.00002 0.00000 0.06020 0.06014 2.15953 D55 -2.16647 0.00004 0.00000 0.06117 0.06119 -2.10528 D56 2.02509 0.00004 0.00000 0.06327 0.06324 2.08833 D57 -2.09346 0.00003 0.00000 0.06610 0.06602 -2.02744 D58 -0.07614 0.00005 0.00000 0.06707 0.06707 -0.00907 D59 -2.23782 0.00006 0.00000 0.06209 0.06214 -2.17567 D60 -0.07318 0.00005 0.00000 0.06492 0.06492 -0.00826 D61 1.94414 0.00007 0.00000 0.06589 0.06597 2.01012 D62 1.77261 0.00000 0.00000 0.01846 0.01844 1.79105 D63 -2.38782 0.00002 0.00000 0.01710 0.01709 -2.37072 D64 -0.31207 0.00002 0.00000 0.01774 0.01771 -0.29436 D65 2.17533 -0.00001 0.00000 -0.01777 -0.01790 2.15743 D66 -2.46057 -0.00004 0.00000 -0.01714 -0.01711 -2.47768 D67 0.20132 -0.00001 0.00000 -0.01710 -0.01708 0.18424 D68 0.30432 -0.00001 0.00000 -0.01120 -0.01118 0.29314 D69 -1.78004 -0.00006 0.00000 -0.01263 -0.01263 -1.79267 D70 2.37959 -0.00004 0.00000 -0.01187 -0.01187 2.36773 D71 -2.15519 0.00000 0.00000 -0.00199 -0.00186 -2.15704 D72 -0.18147 0.00000 0.00000 0.00069 0.00068 -0.18079 D73 2.47230 -0.00002 0.00000 -0.00062 -0.00063 2.47166 D74 -0.02885 0.00002 0.00000 0.02628 0.02627 -0.00257 D75 -1.93969 0.00002 0.00000 0.01651 0.01647 -1.92322 D76 1.75429 0.00004 0.00000 0.01827 0.01820 1.77249 D77 1.89832 -0.00001 0.00000 0.01983 0.01988 1.91820 D78 -0.01253 -0.00001 0.00000 0.01007 0.01008 -0.00245 D79 -2.60173 0.00001 0.00000 0.01182 0.01181 -2.58992 D80 -1.78706 0.00002 0.00000 0.02000 0.02006 -1.76700 D81 2.58529 0.00002 0.00000 0.01023 0.01025 2.59554 D82 -0.00392 0.00004 0.00000 0.01199 0.01198 0.00806 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.109127 0.001800 NO RMS Displacement 0.023584 0.001200 NO Predicted change in Energy=-3.482529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786242 -0.705190 1.529830 2 1 0 0.323777 -1.245147 2.351247 3 6 0 1.109385 -1.366809 0.359420 4 1 0 0.973307 -2.445318 0.308314 5 6 0 0.783226 0.705415 1.528175 6 1 0 0.317748 1.245274 2.347896 7 6 0 1.102385 1.364686 0.354844 8 1 0 0.964660 2.442957 0.302425 9 6 0 2.114508 0.778655 -0.607124 10 1 0 3.109064 1.139693 -0.314455 11 1 0 1.948777 1.172956 -1.617811 12 6 0 2.114081 -0.778942 -0.608972 13 1 0 1.939809 -1.171313 -1.619063 14 1 0 3.111174 -1.140922 -0.326151 15 8 0 -1.782266 -1.143524 -0.095879 16 6 0 -2.578681 0.003351 0.173875 17 1 0 -3.471464 0.003667 -0.476836 18 1 0 -2.873228 0.004120 1.227325 19 8 0 -1.780487 1.144959 -0.100041 20 6 0 -0.716515 -0.693060 -0.870508 21 1 0 -0.383430 -1.346820 -1.664117 22 6 0 -0.713619 0.690614 -0.871934 23 1 0 -0.383673 1.339758 -1.670888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086349 0.000000 3 C 1.382758 2.144611 0.000000 4 H 2.134277 2.456801 1.088260 0.000000 5 C 1.410609 2.166387 2.401350 3.383978 0.000000 6 H 2.166340 2.490431 3.376937 4.267332 1.086305 7 C 2.401025 3.376845 2.731508 3.812474 1.383187 8 H 3.383665 4.267378 3.812940 4.888286 2.134113 9 C 2.921071 4.006801 2.558807 3.540391 2.517376 10 H 3.492918 4.533349 3.276488 4.219194 2.998901 11 H 3.845329 4.923542 3.326323 4.213478 3.387378 12 C 2.518544 3.490763 1.514194 2.218014 2.922651 13 H 3.385781 4.287234 2.154581 2.504396 3.842513 14 H 3.006632 3.866382 2.127955 2.583500 3.502403 15 O 3.071205 3.230196 2.935779 3.074284 3.554979 16 C 3.696398 3.837181 3.938731 4.316326 3.691808 17 H 4.759963 4.895042 4.854040 5.135171 4.755513 18 H 3.739834 3.611746 4.300456 4.651899 3.735236 19 O 3.559161 4.018625 3.856351 4.543151 3.068699 20 C 2.831969 3.430263 2.302297 2.704723 3.155731 21 H 3.461375 4.078434 2.514676 2.633993 3.970325 22 C 3.156948 3.900289 3.012070 3.751369 2.828655 23 H 3.974306 4.833197 3.698227 4.481678 3.463821 6 7 8 9 10 6 H 0.000000 7 C 2.145266 0.000000 8 H 2.457009 1.088294 0.000000 9 C 3.489731 1.514335 2.217957 0.000000 10 H 3.858847 2.127286 2.584087 1.097791 0.000000 11 H 4.288626 2.155112 2.503736 1.097464 1.745310 12 C 4.008407 2.558830 3.540120 1.557598 2.181259 13 H 4.920136 3.320976 4.207848 2.203842 2.899985 14 H 4.543973 3.282844 4.224550 2.181070 2.280646 15 O 4.011041 3.849088 4.535096 4.375042 5.402403 16 C 3.828583 3.928897 4.303890 4.820486 5.820669 17 H 4.886597 4.843981 5.122166 5.640981 6.679841 18 H 3.602565 4.291604 4.640340 5.370533 6.281276 19 O 3.225686 2.926798 3.063105 3.944908 4.894253 20 C 3.896789 3.007358 3.746562 3.201564 4.278228 21 H 4.827716 3.692711 4.477392 3.445950 4.494647 22 C 3.426174 2.292865 2.695635 2.841862 3.889134 23 H 4.080630 2.512485 2.632302 2.772605 3.752220 11 12 13 14 15 11 H 0.000000 12 C 2.203403 0.000000 13 H 2.344286 1.097548 0.000000 14 H 2.893714 1.097821 1.744890 0.000000 15 O 4.647907 3.946860 4.021779 4.898856 0.000000 16 C 5.007594 4.821499 5.001122 5.825276 1.422099 17 H 5.661102 5.641653 5.653949 6.683107 2.077153 18 H 5.719503 5.372004 5.713922 6.287884 2.063530 19 O 4.026391 4.373565 4.638227 5.404140 2.288488 20 C 3.338302 2.843950 2.800914 3.892057 1.392405 21 H 3.433745 2.770086 2.330295 3.747640 2.111265 22 C 2.806660 3.197598 3.326508 4.275681 2.260161 23 H 2.339010 3.443158 3.421511 4.491776 3.256287 16 17 18 19 20 16 C 0.000000 17 H 1.104756 0.000000 18 H 1.093854 1.806115 0.000000 19 O 1.419653 2.074590 2.063370 0.000000 20 C 2.245749 2.868824 3.088426 2.259197 0.000000 21 H 3.165486 3.573430 4.047786 3.256849 1.080815 22 C 2.245997 2.869443 3.089025 1.393002 1.383678 23 H 3.163415 3.570063 4.047401 2.111065 2.209920 21 22 23 21 H 0.000000 22 C 2.210817 0.000000 23 H 2.686587 1.081009 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816576 0.708973 1.465539 2 1 0 -0.378640 1.252161 2.298193 3 6 0 -1.106653 1.366419 0.284167 4 1 0 -0.970474 2.444937 0.233516 5 6 0 -0.811792 -0.701625 1.468537 6 1 0 -0.369479 -1.238248 2.303075 7 6 0 -1.096190 -1.365065 0.288634 8 1 0 -0.955697 -2.443316 0.243694 9 6 0 -2.080877 -0.783443 -0.703998 10 1 0 -3.083015 -1.144849 -0.438949 11 1 0 -1.885600 -1.180757 -1.708207 12 6 0 -2.082297 0.774139 -0.710872 13 1 0 -1.879459 1.163506 -1.716786 14 1 0 -3.087570 1.135713 -0.458081 15 8 0 1.797192 1.145475 -0.086872 16 6 0 2.586899 0.000516 0.209433 17 1 0 3.498068 -0.000710 -0.415271 18 1 0 2.850957 0.003503 1.270933 19 8 0 1.798326 -1.143010 -0.083679 20 6 0 0.754764 0.691137 -0.890436 21 1 0 0.443898 1.341917 -1.695426 22 6 0 0.753599 -0.692537 -0.887468 23 1 0 0.447614 -1.344667 -1.693495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539349 0.9995431 0.9279519 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2821161084 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004655 0.000248 0.000987 Ang= -0.55 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. 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) = -500.508380757 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015847 0.000011564 0.000059976 2 1 -0.000001586 0.000004632 -0.000002998 3 6 -0.000043624 -0.000135185 -0.000151270 4 1 0.000019577 -0.000004745 0.000034513 5 6 -0.000072851 -0.000007453 0.000000399 6 1 0.000007612 0.000008252 0.000003334 7 6 0.000105524 0.000195700 0.000063047 8 1 -0.000041718 -0.000007459 -0.000032585 9 6 -0.000019545 -0.000243458 -0.000057298 10 1 0.000026235 -0.000078253 0.000022928 11 1 0.000003015 -0.000031069 -0.000016360 12 6 0.000049600 0.000195017 -0.000013754 13 1 0.000017920 0.000061885 -0.000012808 14 1 0.000023178 0.000059662 0.000049507 15 8 -0.000187313 0.000500184 -0.000073153 16 6 -0.000114009 -0.000687664 0.000096239 17 1 0.000027967 -0.000163571 -0.000014850 18 1 -0.000030529 0.000081119 0.000009952 19 8 0.000238629 0.000504031 0.000090025 20 6 0.000070933 -0.000240047 -0.000005932 21 1 -0.000056606 -0.000016724 -0.000017646 22 6 -0.000094508 -0.000001525 -0.000067639 23 1 0.000056252 -0.000004892 0.000036373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687664 RMS 0.000145375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521037 RMS 0.000068932 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 9 10 11 12 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 0.00063 0.00183 0.00329 0.00481 Eigenvalues --- 0.01337 0.01434 0.01491 0.01597 0.02276 Eigenvalues --- 0.02451 0.02533 0.02790 0.03168 0.03508 Eigenvalues --- 0.03607 0.03984 0.04260 0.04659 0.05117 Eigenvalues --- 0.05142 0.05414 0.07031 0.07118 0.07368 Eigenvalues --- 0.07394 0.07837 0.08407 0.09112 0.09495 Eigenvalues --- 0.09968 0.10095 0.10482 0.11195 0.11679 Eigenvalues --- 0.11715 0.12671 0.14485 0.18554 0.18910 Eigenvalues --- 0.23856 0.25289 0.25725 0.25808 0.28463 Eigenvalues --- 0.29364 0.29742 0.30242 0.31293 0.31684 Eigenvalues --- 0.31852 0.32555 0.33713 0.35079 0.35086 Eigenvalues --- 0.35789 0.35868 0.37486 0.38576 0.38971 Eigenvalues --- 0.41346 0.41458 0.43667 Eigenvectors required to have negative eigenvalues: R11 R6 D79 D81 D73 1 0.56698 0.55736 -0.17687 0.17070 0.15351 D66 R24 D30 D5 D37 1 -0.14797 -0.12395 0.11918 -0.11685 -0.11285 RFO step: Lambda0=1.199489546D-09 Lambda=-6.36100489D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00294314 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05290 0.00000 0.00000 -0.00005 -0.00005 2.05285 R2 2.61303 0.00008 0.00000 0.00065 0.00065 2.61369 R3 2.66566 0.00003 0.00000 0.00004 0.00004 2.66570 R4 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R5 2.86141 0.00007 0.00000 0.00032 0.00032 2.86173 R6 4.35071 0.00003 0.00000 -0.00977 -0.00977 4.34094 R7 2.05282 0.00000 0.00000 0.00003 0.00003 2.05285 R8 2.61384 0.00002 0.00000 -0.00019 -0.00019 2.61365 R9 2.05658 0.00000 0.00000 -0.00007 -0.00007 2.05651 R10 2.86168 0.00010 0.00000 0.00002 0.00002 2.86170 R11 4.33289 0.00003 0.00000 0.00909 0.00909 4.34198 R12 2.07452 0.00000 0.00000 0.00006 0.00006 2.07458 R13 2.07391 0.00000 0.00000 0.00005 0.00005 2.07395 R14 2.94343 -0.00022 0.00000 -0.00092 -0.00092 2.94251 R15 2.07406 -0.00001 0.00000 -0.00010 -0.00010 2.07396 R16 2.07458 0.00001 0.00000 -0.00001 -0.00001 2.07457 R17 2.68738 -0.00036 0.00000 -0.00218 -0.00218 2.68520 R18 2.63126 -0.00006 0.00000 0.00088 0.00088 2.63214 R19 2.08769 -0.00001 0.00000 0.00003 0.00003 2.08771 R20 2.06708 0.00002 0.00000 -0.00008 -0.00008 2.06700 R21 2.68275 0.00052 0.00000 0.00217 0.00217 2.68492 R22 2.63239 0.00014 0.00000 -0.00038 -0.00038 2.63202 R23 2.04245 0.00001 0.00000 0.00022 0.00022 2.04266 R24 2.61477 0.00009 0.00000 0.00041 0.00041 2.61518 R25 2.04281 -0.00001 0.00000 -0.00017 -0.00017 2.04264 A1 2.09633 -0.00001 0.00000 0.00023 0.00023 2.09656 A2 2.09095 -0.00001 0.00000 -0.00010 -0.00010 2.09085 A3 2.06915 0.00001 0.00000 -0.00039 -0.00040 2.06876 A4 2.07684 0.00000 0.00000 -0.00032 -0.00032 2.07651 A5 2.10671 -0.00006 0.00000 -0.00163 -0.00164 2.10507 A6 1.69796 -0.00003 0.00000 0.00141 0.00141 1.69937 A7 2.02383 0.00005 0.00000 0.00013 0.00012 2.02395 A8 1.73733 0.00001 0.00000 -0.00029 -0.00029 1.73704 A9 1.64181 0.00005 0.00000 0.00328 0.00328 1.64509 A10 2.09093 0.00001 0.00000 -0.00009 -0.00009 2.09084 A11 2.06818 -0.00001 0.00000 0.00062 0.00062 2.06881 A12 2.09683 0.00000 0.00000 -0.00027 -0.00027 2.09656 A13 2.07590 0.00001 0.00000 0.00064 0.00064 2.07654 A14 2.10439 -0.00005 0.00000 0.00065 0.00064 2.10503 A15 1.70216 -0.00004 0.00000 -0.00294 -0.00293 1.69923 A16 2.02351 0.00004 0.00000 0.00054 0.00054 2.02405 A17 1.73683 -0.00001 0.00000 0.00018 0.00018 1.73702 A18 1.64658 0.00003 0.00000 -0.00152 -0.00152 1.64506 A19 1.88482 0.00000 0.00000 0.00030 0.00030 1.88512 A20 1.92308 0.00002 0.00000 0.00002 0.00003 1.92311 A21 1.96878 0.00006 0.00000 0.00036 0.00036 1.96914 A22 1.83814 0.00003 0.00000 -0.00004 -0.00004 1.83810 A23 1.90651 -0.00005 0.00000 -0.00079 -0.00078 1.90572 A24 1.93708 -0.00005 0.00000 0.00010 0.00010 1.93718 A25 1.96889 0.00003 0.00000 0.00026 0.00025 1.96914 A26 1.92243 0.00003 0.00000 0.00061 0.00062 1.92305 A27 1.88585 0.00001 0.00000 -0.00068 -0.00068 1.88517 A28 1.93760 -0.00005 0.00000 -0.00044 -0.00044 1.93716 A29 1.90622 -0.00004 0.00000 -0.00046 -0.00046 1.90576 A30 1.83737 0.00003 0.00000 0.00072 0.00072 1.83809 A31 1.84759 0.00020 0.00000 0.00046 0.00046 1.84804 A32 1.91886 -0.00016 0.00000 -0.00039 -0.00039 1.91847 A33 1.91139 0.00010 0.00000 0.00149 0.00149 1.91288 A34 1.87239 -0.00003 0.00000 -0.00044 -0.00044 1.87195 A35 1.92799 0.00000 0.00000 0.00033 0.00033 1.92832 A36 1.91823 0.00014 0.00000 0.00014 0.00014 1.91837 A37 1.91415 -0.00005 0.00000 -0.00115 -0.00115 1.91301 A38 1.84964 -0.00015 0.00000 -0.00150 -0.00150 1.84813 A39 1.78764 0.00004 0.00000 -0.00105 -0.00105 1.78659 A40 1.54163 0.00002 0.00000 0.00348 0.00348 1.54511 A41 1.86662 -0.00002 0.00000 0.00206 0.00206 1.86868 A42 2.03609 0.00001 0.00000 -0.00045 -0.00045 2.03564 A43 1.90254 -0.00004 0.00000 -0.00119 -0.00119 1.90134 A44 2.21865 0.00001 0.00000 -0.00090 -0.00091 2.21773 A45 1.78670 -0.00001 0.00000 -0.00023 -0.00023 1.78647 A46 1.87035 0.00002 0.00000 -0.00192 -0.00192 1.86843 A47 1.54795 -0.00002 0.00000 -0.00300 -0.00299 1.54496 A48 1.90074 0.00002 0.00000 0.00068 0.00068 1.90141 A49 2.03470 0.00002 0.00000 0.00100 0.00100 2.03570 A50 2.21667 -0.00003 0.00000 0.00123 0.00122 2.21789 D1 -0.09148 -0.00001 0.00000 -0.00287 -0.00287 -0.09434 D2 -2.80827 0.00001 0.00000 0.00195 0.00195 -2.80632 D3 1.74432 -0.00002 0.00000 -0.00244 -0.00244 1.74188 D4 -2.98621 -0.00001 0.00000 -0.00167 -0.00167 -2.98787 D5 0.58019 0.00000 0.00000 0.00315 0.00314 0.58333 D6 -1.15041 -0.00003 0.00000 -0.00125 -0.00125 -1.15165 D7 -0.00087 0.00000 0.00000 0.00082 0.00082 -0.00005 D8 -2.89429 -0.00002 0.00000 -0.00032 -0.00032 -2.89461 D9 2.89464 0.00001 0.00000 -0.00032 -0.00032 2.89431 D10 0.00122 -0.00001 0.00000 -0.00146 -0.00147 -0.00025 D11 -0.54592 -0.00001 0.00000 -0.00648 -0.00648 -0.55240 D12 -2.72165 0.00001 0.00000 -0.00656 -0.00656 -2.72821 D13 1.56313 -0.00003 0.00000 -0.00736 -0.00736 1.55577 D14 3.00820 0.00002 0.00000 -0.00172 -0.00172 3.00649 D15 0.83248 0.00004 0.00000 -0.00180 -0.00180 0.83068 D16 -1.16593 -0.00001 0.00000 -0.00260 -0.00260 -1.16853 D17 1.21615 -0.00003 0.00000 -0.00310 -0.00310 1.21305 D18 -0.95957 0.00000 0.00000 -0.00318 -0.00318 -0.96276 D19 -2.95798 -0.00005 0.00000 -0.00398 -0.00398 -2.96196 D20 -1.00139 0.00003 0.00000 -0.00070 -0.00070 -1.00210 D21 -3.04256 0.00001 0.00000 -0.00097 -0.00096 -3.04352 D22 0.99821 0.00000 0.00000 -0.00170 -0.00170 0.99651 D23 1.11275 0.00002 0.00000 -0.00073 -0.00073 1.11203 D24 -0.92841 0.00000 0.00000 -0.00099 -0.00099 -0.92940 D25 3.11236 -0.00001 0.00000 -0.00172 -0.00173 3.11063 D26 -3.12511 0.00008 0.00000 0.00009 0.00009 -3.12502 D27 1.11691 0.00006 0.00000 -0.00017 -0.00017 1.11674 D28 -1.12551 0.00005 0.00000 -0.00090 -0.00091 -1.12642 D29 2.98969 0.00000 0.00000 -0.00189 -0.00189 2.98780 D30 -0.58615 0.00003 0.00000 0.00297 0.00297 -0.58318 D31 1.15218 0.00003 0.00000 -0.00050 -0.00050 1.15168 D32 0.09714 -0.00002 0.00000 -0.00306 -0.00307 0.09407 D33 2.80448 0.00001 0.00000 0.00180 0.00180 2.80628 D34 -1.74037 0.00001 0.00000 -0.00168 -0.00168 -1.74205 D35 -1.54947 0.00002 0.00000 -0.00569 -0.00569 -1.55516 D36 2.73463 -0.00002 0.00000 -0.00582 -0.00582 2.72880 D37 0.55917 -0.00001 0.00000 -0.00624 -0.00624 0.55293 D38 1.17029 0.00004 0.00000 -0.00094 -0.00094 1.16935 D39 -0.82880 0.00000 0.00000 -0.00108 -0.00108 -0.82988 D40 -3.00426 0.00001 0.00000 -0.00149 -0.00149 -3.00575 D41 2.96418 0.00006 0.00000 -0.00142 -0.00142 2.96276 D42 0.96510 0.00002 0.00000 -0.00155 -0.00155 0.96354 D43 -1.21037 0.00003 0.00000 -0.00197 -0.00197 -1.21234 D44 1.00470 -0.00001 0.00000 -0.00217 -0.00217 1.00253 D45 -0.99391 -0.00003 0.00000 -0.00210 -0.00209 -0.99600 D46 3.04584 0.00001 0.00000 -0.00186 -0.00186 3.04397 D47 -1.10950 -0.00001 0.00000 -0.00208 -0.00208 -1.11158 D48 -3.10811 -0.00003 0.00000 -0.00200 -0.00200 -3.11011 D49 0.93163 0.00001 0.00000 -0.00177 -0.00177 0.92986 D50 3.12770 -0.00006 0.00000 -0.00232 -0.00232 3.12538 D51 1.12909 -0.00008 0.00000 -0.00224 -0.00224 1.12685 D52 -1.11435 -0.00004 0.00000 -0.00201 -0.00201 -1.11637 D53 -0.00788 0.00002 0.00000 0.00748 0.00748 -0.00040 D54 2.15953 0.00004 0.00000 0.00815 0.00815 2.16768 D55 -2.10528 0.00002 0.00000 0.00850 0.00850 -2.09678 D56 2.08833 0.00002 0.00000 0.00756 0.00756 2.09589 D57 -2.02744 0.00003 0.00000 0.00822 0.00822 -2.01922 D58 -0.00907 0.00001 0.00000 0.00857 0.00857 -0.00050 D59 -2.17567 -0.00001 0.00000 0.00710 0.00710 -2.16857 D60 -0.00826 0.00001 0.00000 0.00777 0.00777 -0.00049 D61 2.01012 -0.00001 0.00000 0.00812 0.00812 2.01823 D62 1.79105 0.00005 0.00000 -0.00531 -0.00531 1.78574 D63 -2.37072 0.00002 0.00000 -0.00419 -0.00419 -2.37491 D64 -0.29436 -0.00001 0.00000 -0.00500 -0.00500 -0.29936 D65 2.15743 0.00000 0.00000 0.00312 0.00312 2.16055 D66 -2.47768 0.00004 0.00000 0.00645 0.00645 -2.47123 D67 0.18424 0.00002 0.00000 0.00175 0.00175 0.18599 D68 0.29314 -0.00003 0.00000 0.00620 0.00620 0.29934 D69 -1.79267 0.00011 0.00000 0.00685 0.00685 -1.78582 D70 2.36773 0.00005 0.00000 0.00709 0.00709 2.37482 D71 -2.15704 0.00001 0.00000 -0.00315 -0.00315 -2.16020 D72 -0.18079 0.00003 0.00000 -0.00515 -0.00515 -0.18595 D73 2.47166 0.00003 0.00000 0.00014 0.00015 2.47181 D74 -0.00257 0.00000 0.00000 0.00230 0.00230 -0.00028 D75 -1.92322 0.00000 0.00000 0.00317 0.00317 -1.92006 D76 1.77249 -0.00002 0.00000 -0.00273 -0.00273 1.76975 D77 1.91820 0.00002 0.00000 0.00154 0.00154 1.91974 D78 -0.00245 0.00002 0.00000 0.00241 0.00241 -0.00004 D79 -2.58992 -0.00001 0.00000 -0.00349 -0.00350 -2.59342 D80 -1.76700 0.00000 0.00000 -0.00365 -0.00365 -1.77065 D81 2.59554 -0.00001 0.00000 -0.00278 -0.00278 2.59276 D82 0.00806 -0.00003 0.00000 -0.00868 -0.00868 -0.00062 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.012316 0.001800 NO RMS Displacement 0.002943 0.001200 NO Predicted change in Energy=-3.185059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785174 -0.704450 1.528856 2 1 0 0.321286 -1.243797 2.349833 3 6 0 1.106117 -1.365759 0.357257 4 1 0 0.969202 -2.444160 0.306089 5 6 0 0.785130 0.706180 1.528014 6 1 0 0.321162 1.246470 2.348330 7 6 0 1.106307 1.366160 0.355754 8 1 0 0.969265 2.444479 0.303266 9 6 0 2.114958 0.778168 -0.608678 10 1 0 3.110827 1.138931 -0.320046 11 1 0 1.946054 1.170967 -1.619452 12 6 0 2.114635 -0.778942 -0.608056 13 1 0 1.945068 -1.172459 -1.618445 14 1 0 3.110477 -1.139927 -0.319634 15 8 0 -1.780852 -1.144074 -0.093713 16 6 0 -2.579469 0.000319 0.173985 17 1 0 -3.469375 -0.000196 -0.480678 18 1 0 -2.878312 0.001231 1.226179 19 8 0 -1.780850 1.144034 -0.095819 20 6 0 -0.715685 -0.692661 -0.869428 21 1 0 -0.385514 -1.344877 -1.665676 22 6 0 -0.715711 0.691233 -0.870641 23 1 0 -0.385114 1.342193 -1.667725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086320 0.000000 3 C 1.383104 2.145040 0.000000 4 H 2.134389 2.457144 1.088262 0.000000 5 C 1.410630 2.166322 2.401382 3.384025 0.000000 6 H 2.166319 2.490268 3.377021 4.267489 1.086323 7 C 2.401400 3.377054 2.731920 3.813110 1.383085 8 H 3.384038 4.267516 3.813077 4.888640 2.134384 9 C 2.921564 4.007293 2.558753 3.540192 2.517753 10 H 3.496449 4.537311 3.278883 4.221036 3.001911 11 H 3.844044 4.922010 3.323831 4.210831 3.386785 12 C 2.517818 3.490172 1.514361 2.218249 2.921638 13 H 3.386723 4.288239 2.155134 2.504670 3.843819 14 H 3.002264 3.862180 2.127590 2.584108 3.497021 15 O 3.067651 3.224879 2.930377 3.068039 3.554954 16 C 3.695023 3.833604 3.934883 4.311148 3.694883 17 H 4.757666 4.891569 4.847889 5.127663 4.757586 18 H 3.743091 3.612495 4.301089 4.650792 3.742842 19 O 3.555410 4.012721 3.852132 4.538662 3.068029 20 C 2.829219 3.426763 2.297125 2.699710 3.155460 21 H 3.462035 4.078492 2.513495 2.632781 3.972014 22 C 3.155657 3.897584 3.009653 3.748909 2.829539 23 H 3.971958 4.829816 3.695583 4.479575 3.462186 6 7 8 9 10 6 H 0.000000 7 C 2.145027 0.000000 8 H 2.457142 1.088259 0.000000 9 C 3.490116 1.514345 2.218298 0.000000 10 H 3.861868 2.127542 2.584426 1.097822 0.000000 11 H 4.288271 2.155159 2.504554 1.097489 1.745330 12 C 4.007376 2.558734 3.540173 1.557111 2.180273 13 H 4.921747 3.323487 4.210393 2.203052 2.896094 14 H 4.537974 3.279225 4.221464 2.180297 2.278859 15 O 4.012074 3.852140 4.538551 4.374647 5.402949 16 C 3.833319 3.934910 4.310933 4.822371 5.824086 17 H 4.891384 4.848033 5.127625 5.639771 6.680006 18 H 3.611991 4.300915 4.650277 5.376159 6.289274 19 O 3.225339 2.930689 3.068152 3.946417 4.896816 20 C 3.897339 3.009896 3.749122 3.200605 4.277703 21 H 4.829774 3.696138 4.480109 3.446292 4.494933 22 C 3.427123 2.297678 2.700199 2.844094 3.891784 23 H 4.078810 2.513838 2.633284 2.773097 3.752221 11 12 13 14 15 11 H 0.000000 12 C 2.203064 0.000000 13 H 2.343427 1.097495 0.000000 14 H 2.895797 1.097816 1.745321 0.000000 15 O 4.645118 3.946224 4.025928 4.896545 0.000000 16 C 5.006715 4.822183 5.005962 5.824029 1.420946 17 H 5.656439 5.639489 5.655521 6.679774 2.075888 18 H 5.721923 5.376115 5.721402 6.289466 2.063554 19 O 4.026412 4.374360 4.644028 5.402930 2.288109 20 C 3.334741 2.843672 2.805502 3.891251 1.392870 21 H 3.430426 2.773011 2.337429 3.751772 2.111482 22 C 2.806395 3.200191 3.333512 4.277438 2.259755 23 H 2.337946 3.445412 3.428652 4.494155 3.256858 16 17 18 19 20 16 C 0.000000 17 H 1.104770 0.000000 18 H 1.093811 1.806300 0.000000 19 O 1.420800 2.075692 2.063517 0.000000 20 C 2.245579 2.865911 3.090310 2.259756 0.000000 21 H 3.163438 3.566873 4.048317 3.256700 1.080930 22 C 2.245485 2.865801 3.090243 1.392803 1.383895 23 H 3.163498 3.567038 4.048321 2.111453 2.210698 21 22 23 21 H 0.000000 22 C 2.210623 0.000000 23 H 2.687071 1.080919 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813467 0.705504 1.466435 2 1 0 -0.372856 1.245446 2.299752 3 6 0 -1.101321 1.365969 0.285798 4 1 0 -0.963015 2.444336 0.237730 5 6 0 -0.813405 -0.705127 1.466605 6 1 0 -0.372701 -1.244822 2.300035 7 6 0 -1.101480 -1.365951 0.286246 8 1 0 -0.963020 -2.444304 0.238406 9 6 0 -2.082597 -0.778665 -0.706601 10 1 0 -3.086193 -1.139237 -0.445841 11 1 0 -1.885326 -1.172185 -1.711941 12 6 0 -2.082285 0.778446 -0.707084 13 1 0 -1.884359 1.171242 -1.712585 14 1 0 -3.085846 1.139621 -0.447050 15 8 0 1.797192 1.144007 -0.083617 16 6 0 2.587957 -0.000181 0.207261 17 1 0 3.495928 -0.000121 -0.422108 18 1 0 2.857081 -0.000336 1.267446 19 8 0 1.797239 -1.144102 -0.084085 20 6 0 0.754267 0.692022 -0.888668 21 1 0 0.446631 1.343663 -1.694355 22 6 0 0.754321 -0.691872 -0.888889 23 1 0 0.446277 -1.343408 -1.694492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547801 0.9995386 0.9277859 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2923731023 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001192 -0.000145 0.000559 Ang= -0.15 deg. 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) = -500.508383878 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 -0.000000109 0.000002427 0.000001184 2 1 0.000001415 -0.000000162 -0.000000153 3 6 0.000001072 -0.000004504 -0.000004911 4 1 -0.000000099 -0.000000204 0.000002165 5 6 -0.000000215 -0.000001177 0.000003264 6 1 0.000000957 -0.000000123 -0.000000412 7 6 -0.000009788 0.000003732 -0.000005521 8 1 0.000004441 0.000000705 0.000001620 9 6 0.000002405 -0.000002708 0.000002026 10 1 -0.000000653 0.000001767 -0.000003312 11 1 -0.000003383 -0.000002608 -0.000001066 12 6 -0.000001608 0.000000930 -0.000003074 13 1 -0.000001080 0.000000379 -0.000001049 14 1 0.000000457 0.000000659 -0.000001011 15 8 -0.000026261 0.000036318 -0.000007750 16 6 -0.000002310 -0.000052999 0.000017919 17 1 0.000004323 -0.000010925 0.000000628 18 1 -0.000001583 0.000002901 0.000003967 19 8 0.000004482 0.000040136 0.000005809 20 6 -0.000001761 -0.000013837 -0.000002929 21 1 0.000004019 0.000002211 -0.000000056 22 6 0.000030764 0.000000310 -0.000004172 23 1 -0.000005485 -0.000003230 -0.000003170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052999 RMS 0.000011149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038600 RMS 0.000005120 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 9 10 11 12 15 16 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 --- -0.03855 0.00061 0.00209 0.00344 0.00490 Eigenvalues --- 0.01337 0.01434 0.01490 0.01597 0.02276 Eigenvalues --- 0.02450 0.02535 0.02783 0.03166 0.03503 Eigenvalues --- 0.03598 0.03984 0.04259 0.04660 0.05110 Eigenvalues --- 0.05142 0.05411 0.06989 0.07116 0.07368 Eigenvalues --- 0.07385 0.07839 0.08408 0.09110 0.09493 Eigenvalues --- 0.09975 0.10117 0.10482 0.11199 0.11679 Eigenvalues --- 0.11715 0.12679 0.14486 0.18554 0.18901 Eigenvalues --- 0.23832 0.25284 0.25725 0.25817 0.28463 Eigenvalues --- 0.29357 0.29742 0.30242 0.31293 0.31685 Eigenvalues --- 0.31842 0.32561 0.33721 0.35079 0.35086 Eigenvalues --- 0.35789 0.35869 0.37557 0.38576 0.38999 Eigenvalues --- 0.41345 0.41460 0.43669 Eigenvectors required to have negative eigenvalues: R11 R6 D79 D81 D73 1 0.56307 0.56108 -0.17600 0.17193 0.15189 D66 R24 D30 D5 D11 1 -0.14891 -0.12373 0.11869 -0.11765 0.11242 RFO step: Lambda0=1.123238200D-09 Lambda=-4.70454800D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028940 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05285 0.00000 0.00000 0.00001 0.00001 2.05285 R2 2.61369 0.00000 0.00000 -0.00003 -0.00003 2.61365 R3 2.66570 0.00000 0.00000 0.00002 0.00002 2.66572 R4 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R5 2.86173 0.00000 0.00000 -0.00002 -0.00002 2.86171 R6 4.34094 0.00000 0.00000 0.00080 0.00080 4.34174 R7 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R8 2.61365 0.00000 0.00000 0.00001 0.00001 2.61367 R9 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R10 2.86170 0.00000 0.00000 0.00002 0.00002 2.86172 R11 4.34198 -0.00001 0.00000 -0.00052 -0.00052 4.34146 R12 2.07458 0.00000 0.00000 -0.00001 -0.00001 2.07458 R13 2.07395 0.00000 0.00000 0.00000 0.00000 2.07396 R14 2.94251 0.00000 0.00000 0.00001 0.00001 2.94252 R15 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R16 2.07457 0.00000 0.00000 0.00001 0.00001 2.07458 R17 2.68520 -0.00003 0.00000 -0.00016 -0.00016 2.68504 R18 2.63214 0.00000 0.00000 -0.00009 -0.00009 2.63205 R19 2.08771 0.00000 0.00000 -0.00002 -0.00002 2.08770 R20 2.06700 0.00000 0.00000 0.00002 0.00002 2.06702 R21 2.68492 0.00004 0.00000 0.00021 0.00021 2.68513 R22 2.63202 0.00002 0.00000 0.00010 0.00010 2.63211 R23 2.04266 0.00000 0.00000 -0.00002 -0.00002 2.04264 R24 2.61518 0.00000 0.00000 -0.00002 -0.00002 2.61516 R25 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 A1 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A2 2.09085 0.00000 0.00000 -0.00001 -0.00001 2.09085 A3 2.06876 0.00000 0.00000 0.00004 0.00004 2.06880 A4 2.07651 0.00000 0.00000 0.00001 0.00001 2.07652 A5 2.10507 0.00000 0.00000 0.00000 0.00000 2.10507 A6 1.69937 0.00000 0.00000 -0.00008 -0.00008 1.69929 A7 2.02395 0.00000 0.00000 0.00006 0.00006 2.02401 A8 1.73704 0.00000 0.00000 0.00002 0.00002 1.73706 A9 1.64509 0.00000 0.00000 -0.00011 -0.00011 1.64498 A10 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A11 2.06881 0.00000 0.00000 -0.00002 -0.00002 2.06878 A12 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A13 2.07654 0.00000 0.00000 -0.00002 -0.00002 2.07652 A14 2.10503 0.00000 0.00000 0.00002 0.00002 2.10505 A15 1.69923 0.00000 0.00000 0.00012 0.00012 1.69935 A16 2.02405 0.00000 0.00000 -0.00006 -0.00006 2.02399 A17 1.73702 0.00000 0.00000 0.00006 0.00006 1.73707 A18 1.64506 0.00000 0.00000 -0.00003 -0.00003 1.64503 A19 1.88512 0.00000 0.00000 0.00003 0.00003 1.88515 A20 1.92311 0.00000 0.00000 -0.00004 -0.00004 1.92306 A21 1.96914 0.00000 0.00000 0.00001 0.00001 1.96915 A22 1.83810 0.00000 0.00000 -0.00001 -0.00001 1.83809 A23 1.90572 0.00000 0.00000 0.00004 0.00004 1.90577 A24 1.93718 0.00000 0.00000 -0.00003 -0.00003 1.93715 A25 1.96914 0.00000 0.00000 0.00000 0.00000 1.96915 A26 1.92305 0.00000 0.00000 0.00002 0.00002 1.92306 A27 1.88517 0.00000 0.00000 -0.00001 -0.00001 1.88516 A28 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A29 1.90576 0.00000 0.00000 0.00000 0.00000 1.90576 A30 1.83809 0.00000 0.00000 -0.00001 -0.00001 1.83808 A31 1.84804 0.00002 0.00000 0.00015 0.00015 1.84820 A32 1.91847 -0.00001 0.00000 -0.00009 -0.00009 1.91837 A33 1.91288 0.00001 0.00000 0.00010 0.00010 1.91298 A34 1.87195 0.00000 0.00000 0.00004 0.00004 1.87199 A35 1.92832 0.00000 0.00000 -0.00001 -0.00001 1.92831 A36 1.91837 0.00001 0.00000 0.00003 0.00003 1.91840 A37 1.91301 0.00000 0.00000 -0.00006 -0.00006 1.91295 A38 1.84813 -0.00001 0.00000 0.00003 0.00003 1.84816 A39 1.78659 0.00000 0.00000 -0.00001 -0.00001 1.78658 A40 1.54511 0.00000 0.00000 -0.00015 -0.00015 1.54496 A41 1.86868 0.00000 0.00000 -0.00016 -0.00016 1.86852 A42 2.03564 0.00000 0.00000 0.00003 0.00003 2.03567 A43 1.90134 0.00000 0.00000 0.00007 0.00007 1.90141 A44 2.21773 0.00000 0.00000 0.00008 0.00008 2.21781 A45 1.78647 0.00000 0.00000 0.00010 0.00011 1.78657 A46 1.86843 0.00000 0.00000 0.00016 0.00016 1.86859 A47 1.54496 0.00000 0.00000 0.00013 0.00013 1.54509 A48 1.90141 0.00000 0.00000 -0.00002 -0.00002 1.90139 A49 2.03570 0.00000 0.00000 -0.00007 -0.00007 2.03563 A50 2.21789 0.00000 0.00000 -0.00013 -0.00013 2.21776 D1 -0.09434 0.00000 0.00000 0.00017 0.00017 -0.09418 D2 -2.80632 0.00000 0.00000 -0.00003 -0.00003 -2.80635 D3 1.74188 0.00000 0.00000 0.00015 0.00015 1.74203 D4 -2.98787 0.00000 0.00000 0.00002 0.00002 -2.98785 D5 0.58333 0.00000 0.00000 -0.00017 -0.00017 0.58316 D6 -1.15165 0.00000 0.00000 0.00001 0.00001 -1.15165 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 -2.89461 0.00000 0.00000 0.00014 0.00014 -2.89447 D9 2.89431 0.00000 0.00000 0.00019 0.00019 2.89450 D10 -0.00025 0.00000 0.00000 0.00028 0.00028 0.00004 D11 -0.55240 0.00000 0.00000 -0.00015 -0.00015 -0.55255 D12 -2.72821 0.00000 0.00000 -0.00015 -0.00015 -2.72836 D13 1.55577 0.00000 0.00000 -0.00015 -0.00015 1.55562 D14 3.00649 0.00000 0.00000 -0.00033 -0.00033 3.00616 D15 0.83068 0.00000 0.00000 -0.00034 -0.00034 0.83034 D16 -1.16853 0.00000 0.00000 -0.00033 -0.00033 -1.16886 D17 1.21305 0.00000 0.00000 -0.00031 -0.00031 1.21274 D18 -0.96276 0.00000 0.00000 -0.00032 -0.00032 -0.96308 D19 -2.96196 0.00000 0.00000 -0.00031 -0.00031 -2.96228 D20 -1.00210 0.00000 0.00000 -0.00027 -0.00027 -1.00237 D21 -3.04352 0.00000 0.00000 -0.00027 -0.00027 -3.04379 D22 0.99651 0.00000 0.00000 -0.00026 -0.00026 0.99625 D23 1.11203 0.00000 0.00000 -0.00028 -0.00028 1.11175 D24 -0.92940 0.00000 0.00000 -0.00027 -0.00027 -0.92967 D25 3.11063 0.00000 0.00000 -0.00027 -0.00027 3.11036 D26 -3.12502 0.00000 0.00000 -0.00024 -0.00024 -3.12526 D27 1.11674 0.00000 0.00000 -0.00023 -0.00023 1.11651 D28 -1.12642 0.00000 0.00000 -0.00023 -0.00023 -1.12664 D29 2.98780 0.00000 0.00000 0.00011 0.00011 2.98791 D30 -0.58318 0.00000 0.00000 -0.00007 -0.00007 -0.58325 D31 1.15168 0.00000 0.00000 -0.00002 -0.00002 1.15166 D32 0.09407 0.00000 0.00000 0.00020 0.00020 0.09428 D33 2.80628 0.00000 0.00000 0.00003 0.00003 2.80631 D34 -1.74205 0.00000 0.00000 0.00007 0.00007 -1.74198 D35 -1.55516 0.00000 0.00000 -0.00033 -0.00033 -1.55549 D36 2.72880 0.00000 0.00000 -0.00032 -0.00032 2.72849 D37 0.55293 0.00000 0.00000 -0.00025 -0.00025 0.55268 D38 1.16935 0.00000 0.00000 -0.00050 -0.00050 1.16885 D39 -0.82988 0.00000 0.00000 -0.00048 -0.00048 -0.83036 D40 -3.00575 0.00000 0.00000 -0.00041 -0.00041 -3.00617 D41 2.96276 0.00000 0.00000 -0.00046 -0.00046 2.96231 D42 0.96354 0.00000 0.00000 -0.00044 -0.00044 0.96310 D43 -1.21234 0.00000 0.00000 -0.00037 -0.00037 -1.21271 D44 1.00253 0.00000 0.00000 -0.00014 -0.00014 1.00239 D45 -0.99600 0.00000 0.00000 -0.00022 -0.00022 -0.99622 D46 3.04397 0.00000 0.00000 -0.00017 -0.00017 3.04380 D47 -1.11158 0.00000 0.00000 -0.00017 -0.00017 -1.11174 D48 -3.11011 0.00000 0.00000 -0.00025 -0.00025 -3.11036 D49 0.92986 0.00000 0.00000 -0.00020 -0.00020 0.92967 D50 3.12538 0.00000 0.00000 -0.00011 -0.00011 3.12527 D51 1.12685 0.00000 0.00000 -0.00019 -0.00019 1.12666 D52 -1.11637 0.00000 0.00000 -0.00014 -0.00014 -1.11650 D53 -0.00040 0.00000 0.00000 0.00033 0.00033 -0.00007 D54 2.16768 0.00000 0.00000 0.00035 0.00035 2.16803 D55 -2.09678 0.00000 0.00000 0.00034 0.00034 -2.09644 D56 2.09589 0.00000 0.00000 0.00041 0.00041 2.09629 D57 -2.01922 0.00000 0.00000 0.00043 0.00043 -2.01879 D58 -0.00050 0.00000 0.00000 0.00042 0.00042 -0.00008 D59 -2.16857 0.00000 0.00000 0.00040 0.00040 -2.16817 D60 -0.00049 0.00000 0.00000 0.00042 0.00042 -0.00007 D61 2.01823 0.00000 0.00000 0.00041 0.00041 2.01865 D62 1.78574 0.00000 0.00000 0.00074 0.00074 1.78648 D63 -2.37491 0.00000 0.00000 0.00072 0.00072 -2.37419 D64 -0.29936 0.00000 0.00000 0.00073 0.00073 -0.29863 D65 2.16055 0.00000 0.00000 -0.00060 -0.00060 2.15995 D66 -2.47123 0.00000 0.00000 -0.00078 -0.00078 -2.47201 D67 0.18599 0.00000 0.00000 -0.00045 -0.00045 0.18554 D68 0.29934 -0.00001 0.00000 -0.00073 -0.00073 0.29861 D69 -1.78582 0.00001 0.00000 -0.00066 -0.00066 -1.78648 D70 2.37482 0.00000 0.00000 -0.00062 -0.00062 2.37419 D71 -2.16020 0.00000 0.00000 0.00023 0.00023 -2.15996 D72 -0.18595 0.00001 0.00000 0.00045 0.00045 -0.18549 D73 2.47181 0.00000 0.00000 0.00005 0.00005 2.47186 D74 -0.00028 0.00000 0.00000 0.00026 0.00026 -0.00001 D75 -1.92006 0.00000 0.00000 0.00007 0.00007 -1.91998 D76 1.76975 0.00000 0.00000 0.00050 0.00050 1.77026 D77 1.91974 0.00000 0.00000 0.00020 0.00020 1.91994 D78 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D79 -2.59342 0.00000 0.00000 0.00045 0.00045 -2.59297 D80 -1.77065 0.00000 0.00000 0.00056 0.00056 -1.77008 D81 2.59276 0.00000 0.00000 0.00038 0.00038 2.59314 D82 -0.00062 0.00000 0.00000 0.00081 0.00081 0.00019 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001396 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-2.296020D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5144 -DE/DX = 0.0 ! ! R6 R(3,20) 2.2971 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3831 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5143 -DE/DX = 0.0 ! ! R11 R(7,22) 2.2977 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0978 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0975 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0975 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0978 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4209 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1048 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0938 -DE/DX = 0.0 ! ! R21 R(16,19) 1.4208 -DE/DX = 0.0 ! ! R22 R(19,22) 1.3928 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0809 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3839 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1241 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7969 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.5311 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9755 -DE/DX = 0.0 ! ! A5 A(1,3,12) 120.6118 -DE/DX = 0.0 ! ! A6 A(1,3,20) 97.3665 -DE/DX = 0.0 ! ! A7 A(4,3,12) 115.9639 -DE/DX = 0.0 ! ! A8 A(4,3,20) 99.5249 -DE/DX = 0.0 ! ! A9 A(12,3,20) 94.2566 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.7964 -DE/DX = 0.0 ! ! A11 A(1,5,7) 118.5339 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1243 -DE/DX = 0.0 ! ! A13 A(5,7,8) 118.9769 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.6091 -DE/DX = 0.0 ! ! A15 A(5,7,22) 97.3587 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.9697 -DE/DX = 0.0 ! ! A17 A(8,7,22) 99.5239 -DE/DX = 0.0 ! ! A18 A(9,7,22) 94.2549 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.0093 -DE/DX = 0.0 ! ! A20 A(7,9,11) 110.1859 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8232 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3155 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1899 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9923 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8235 -DE/DX = 0.0 ! ! A26 A(3,12,13) 110.1825 -DE/DX = 0.0 ! ! A27 A(3,12,14) 108.0122 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9911 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1922 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3148 -DE/DX = 0.0 ! ! A31 A(16,15,20) 105.8851 -DE/DX = 0.0 ! ! A32 A(15,16,17) 109.9202 -DE/DX = 0.0 ! ! A33 A(15,16,18) 109.6 -DE/DX = 0.0 ! ! A34 A(15,16,19) 107.2548 -DE/DX = 0.0 ! ! A35 A(17,16,18) 110.4847 -DE/DX = 0.0 ! ! A36 A(17,16,19) 109.9146 -DE/DX = 0.0 ! ! A37 A(18,16,19) 109.6072 -DE/DX = 0.0 ! ! A38 A(16,19,22) 105.8903 -DE/DX = 0.0 ! ! A39 A(3,20,15) 102.3643 -DE/DX = 0.0 ! ! A40 A(3,20,21) 88.5284 -DE/DX = 0.0 ! ! A41 A(3,20,22) 107.0676 -DE/DX = 0.0 ! ! A42 A(15,20,21) 116.6334 -DE/DX = 0.0 ! ! A43 A(15,20,22) 108.939 -DE/DX = 0.0 ! ! A44 A(21,20,22) 127.0667 -DE/DX = 0.0 ! ! A45 A(7,22,19) 102.3571 -DE/DX = 0.0 ! ! A46 A(7,22,20) 107.0533 -DE/DX = 0.0 ! ! A47 A(7,22,23) 88.5196 -DE/DX = 0.0 ! ! A48 A(19,22,20) 108.943 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.637 -DE/DX = 0.0 ! ! A50 A(20,22,23) 127.0756 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.4054 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) -160.7903 -DE/DX = 0.0 ! ! D3 D(2,1,3,20) 99.8023 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -171.1926 -DE/DX = 0.0 ! ! D5 D(5,1,3,12) 33.4224 -DE/DX = 0.0 ! ! D6 D(5,1,3,20) -65.985 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.0029 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) -165.849 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) 165.832 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -0.0141 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) -31.6502 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -156.3149 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 89.1392 -DE/DX = 0.0 ! ! D14 D(4,3,12,9) 172.259 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) 47.5943 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -66.9516 -DE/DX = 0.0 ! ! D17 D(20,3,12,9) 69.5027 -DE/DX = 0.0 ! ! D18 D(20,3,12,13) -55.162 -DE/DX = 0.0 ! ! D19 D(20,3,12,14) -169.708 -DE/DX = 0.0 ! ! D20 D(1,3,20,15) -57.416 -DE/DX = 0.0 ! ! D21 D(1,3,20,21) -174.381 -DE/DX = 0.0 ! ! D22 D(1,3,20,22) 57.0957 -DE/DX = 0.0 ! ! D23 D(4,3,20,15) 63.7144 -DE/DX = 0.0 ! ! D24 D(4,3,20,21) -53.2505 -DE/DX = 0.0 ! ! D25 D(4,3,20,22) 178.2261 -DE/DX = 0.0 ! ! D26 D(12,3,20,15) -179.0506 -DE/DX = 0.0 ! ! D27 D(12,3,20,21) 63.9845 -DE/DX = 0.0 ! ! D28 D(12,3,20,22) -64.5389 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) 171.1882 -DE/DX = 0.0 ! ! D30 D(1,5,7,9) -33.4137 -DE/DX = 0.0 ! ! D31 D(1,5,7,22) 65.9862 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.3899 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 160.788 -DE/DX = 0.0 ! ! D34 D(6,5,7,22) -99.8121 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) -89.104 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) 156.349 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 31.6803 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 66.9986 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -47.5484 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -172.2171 -DE/DX = 0.0 ! ! D41 D(22,7,9,10) 169.7539 -DE/DX = 0.0 ! ! D42 D(22,7,9,11) 55.2069 -DE/DX = 0.0 ! ! D43 D(22,7,9,12) -69.4617 -DE/DX = 0.0 ! ! D44 D(5,7,22,19) 57.4408 -DE/DX = 0.0 ! ! D45 D(5,7,22,20) -57.0666 -DE/DX = 0.0 ! ! D46 D(5,7,22,23) 174.4068 -DE/DX = 0.0 ! ! D47 D(8,7,22,19) -63.6887 -DE/DX = 0.0 ! ! D48 D(8,7,22,20) -178.1961 -DE/DX = 0.0 ! ! D49 D(8,7,22,23) 53.2773 -DE/DX = 0.0 ! ! D50 D(9,7,22,19) 179.071 -DE/DX = 0.0 ! ! D51 D(9,7,22,20) 64.5635 -DE/DX = 0.0 ! ! D52 D(9,7,22,23) -63.963 -DE/DX = 0.0 ! ! D53 D(7,9,12,3) -0.0229 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 124.1989 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.1368 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.0855 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -115.6928 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0284 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -124.2499 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0281 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 115.6362 -DE/DX = 0.0 ! ! D62 D(20,15,16,17) 102.3155 -DE/DX = 0.0 ! ! D63 D(20,15,16,18) -136.0724 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) -17.1519 -DE/DX = 0.0 ! ! D65 D(16,15,20,3) 123.7905 -DE/DX = 0.0 ! ! D66 D(16,15,20,21) -141.5909 -DE/DX = 0.0 ! ! D67 D(16,15,20,22) 10.6563 -DE/DX = 0.0 ! ! D68 D(15,16,19,22) 17.151 -DE/DX = 0.0 ! ! D69 D(17,16,19,22) -102.32 -DE/DX = 0.0 ! ! D70 D(18,16,19,22) 136.0669 -DE/DX = 0.0 ! ! D71 D(16,19,22,7) -123.7701 -DE/DX = 0.0 ! ! D72 D(16,19,22,20) -10.6539 -DE/DX = 0.0 ! ! D73 D(16,19,22,23) 141.6244 -DE/DX = 0.0 ! ! D74 D(3,20,22,7) -0.0158 -DE/DX = 0.0 ! ! D75 D(3,20,22,19) -110.0111 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) 101.3993 -DE/DX = 0.0 ! ! D77 D(15,20,22,7) 109.9929 -DE/DX = 0.0 ! ! D78 D(15,20,22,19) -0.0024 -DE/DX = 0.0 ! ! D79 D(15,20,22,23) -148.592 -DE/DX = 0.0 ! ! D80 D(21,20,22,7) -101.4505 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) 148.5542 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) -0.0354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785174 -0.704450 1.528856 2 1 0 0.321286 -1.243797 2.349833 3 6 0 1.106117 -1.365759 0.357257 4 1 0 0.969202 -2.444160 0.306089 5 6 0 0.785130 0.706180 1.528014 6 1 0 0.321162 1.246470 2.348330 7 6 0 1.106307 1.366160 0.355754 8 1 0 0.969265 2.444479 0.303266 9 6 0 2.114958 0.778168 -0.608678 10 1 0 3.110827 1.138931 -0.320046 11 1 0 1.946054 1.170967 -1.619452 12 6 0 2.114635 -0.778942 -0.608056 13 1 0 1.945068 -1.172459 -1.618445 14 1 0 3.110477 -1.139927 -0.319634 15 8 0 -1.780852 -1.144074 -0.093713 16 6 0 -2.579469 0.000319 0.173985 17 1 0 -3.469375 -0.000196 -0.480678 18 1 0 -2.878312 0.001231 1.226179 19 8 0 -1.780850 1.144034 -0.095819 20 6 0 -0.715685 -0.692661 -0.869428 21 1 0 -0.385514 -1.344877 -1.665676 22 6 0 -0.715711 0.691233 -0.870641 23 1 0 -0.385114 1.342193 -1.667725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086320 0.000000 3 C 1.383104 2.145040 0.000000 4 H 2.134389 2.457144 1.088262 0.000000 5 C 1.410630 2.166322 2.401382 3.384025 0.000000 6 H 2.166319 2.490268 3.377021 4.267489 1.086323 7 C 2.401400 3.377054 2.731920 3.813110 1.383085 8 H 3.384038 4.267516 3.813077 4.888640 2.134384 9 C 2.921564 4.007293 2.558753 3.540192 2.517753 10 H 3.496449 4.537311 3.278883 4.221036 3.001911 11 H 3.844044 4.922010 3.323831 4.210831 3.386785 12 C 2.517818 3.490172 1.514361 2.218249 2.921638 13 H 3.386723 4.288239 2.155134 2.504670 3.843819 14 H 3.002264 3.862180 2.127590 2.584108 3.497021 15 O 3.067651 3.224879 2.930377 3.068039 3.554954 16 C 3.695023 3.833604 3.934883 4.311148 3.694883 17 H 4.757666 4.891569 4.847889 5.127663 4.757586 18 H 3.743091 3.612495 4.301089 4.650792 3.742842 19 O 3.555410 4.012721 3.852132 4.538662 3.068029 20 C 2.829219 3.426763 2.297125 2.699710 3.155460 21 H 3.462035 4.078492 2.513495 2.632781 3.972014 22 C 3.155657 3.897584 3.009653 3.748909 2.829539 23 H 3.971958 4.829816 3.695583 4.479575 3.462186 6 7 8 9 10 6 H 0.000000 7 C 2.145027 0.000000 8 H 2.457142 1.088259 0.000000 9 C 3.490116 1.514345 2.218298 0.000000 10 H 3.861868 2.127542 2.584426 1.097822 0.000000 11 H 4.288271 2.155159 2.504554 1.097489 1.745330 12 C 4.007376 2.558734 3.540173 1.557111 2.180273 13 H 4.921747 3.323487 4.210393 2.203052 2.896094 14 H 4.537974 3.279225 4.221464 2.180297 2.278859 15 O 4.012074 3.852140 4.538551 4.374647 5.402949 16 C 3.833319 3.934910 4.310933 4.822371 5.824086 17 H 4.891384 4.848033 5.127625 5.639771 6.680006 18 H 3.611991 4.300915 4.650277 5.376159 6.289274 19 O 3.225339 2.930689 3.068152 3.946417 4.896816 20 C 3.897339 3.009896 3.749122 3.200605 4.277703 21 H 4.829774 3.696138 4.480109 3.446292 4.494933 22 C 3.427123 2.297678 2.700199 2.844094 3.891784 23 H 4.078810 2.513838 2.633284 2.773097 3.752221 11 12 13 14 15 11 H 0.000000 12 C 2.203064 0.000000 13 H 2.343427 1.097495 0.000000 14 H 2.895797 1.097816 1.745321 0.000000 15 O 4.645118 3.946224 4.025928 4.896545 0.000000 16 C 5.006715 4.822183 5.005962 5.824029 1.420946 17 H 5.656439 5.639489 5.655521 6.679774 2.075888 18 H 5.721923 5.376115 5.721402 6.289466 2.063554 19 O 4.026412 4.374360 4.644028 5.402930 2.288109 20 C 3.334741 2.843672 2.805502 3.891251 1.392870 21 H 3.430426 2.773011 2.337429 3.751772 2.111482 22 C 2.806395 3.200191 3.333512 4.277438 2.259755 23 H 2.337946 3.445412 3.428652 4.494155 3.256858 16 17 18 19 20 16 C 0.000000 17 H 1.104770 0.000000 18 H 1.093811 1.806300 0.000000 19 O 1.420800 2.075692 2.063517 0.000000 20 C 2.245579 2.865911 3.090310 2.259756 0.000000 21 H 3.163438 3.566873 4.048317 3.256700 1.080930 22 C 2.245485 2.865801 3.090243 1.392803 1.383895 23 H 3.163498 3.567038 4.048321 2.111453 2.210698 21 22 23 21 H 0.000000 22 C 2.210623 0.000000 23 H 2.687071 1.080919 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813467 0.705504 1.466435 2 1 0 -0.372856 1.245446 2.299752 3 6 0 -1.101321 1.365969 0.285798 4 1 0 -0.963015 2.444336 0.237730 5 6 0 -0.813405 -0.705127 1.466605 6 1 0 -0.372701 -1.244822 2.300035 7 6 0 -1.101480 -1.365951 0.286246 8 1 0 -0.963020 -2.444304 0.238406 9 6 0 -2.082597 -0.778665 -0.706601 10 1 0 -3.086193 -1.139237 -0.445841 11 1 0 -1.885326 -1.172185 -1.711941 12 6 0 -2.082285 0.778446 -0.707084 13 1 0 -1.884359 1.171242 -1.712585 14 1 0 -3.085846 1.139621 -0.447050 15 8 0 1.797192 1.144007 -0.083617 16 6 0 2.587957 -0.000181 0.207261 17 1 0 3.495928 -0.000121 -0.422108 18 1 0 2.857081 -0.000336 1.267446 19 8 0 1.797239 -1.144102 -0.084085 20 6 0 0.754267 0.692022 -0.888668 21 1 0 0.446631 1.343663 -1.694355 22 6 0 0.754321 -0.691872 -0.888889 23 1 0 0.446277 -1.343408 -1.694492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547801 0.9995386 0.9277859 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16866 -19.16863 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10233 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60759 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50016 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45281 -0.45079 -0.43964 -0.40882 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37930 -0.36246 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32860 -0.32225 -0.31697 -0.27482 -0.19686 Alpha occ. eigenvalues -- -0.19094 Alpha virt. eigenvalues -- -0.00519 0.01463 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11973 0.13047 0.13363 0.14443 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17139 0.17501 0.17940 0.19729 Alpha virt. eigenvalues -- 0.20329 0.21187 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32650 0.37445 0.43295 Alpha virt. eigenvalues -- 0.46834 0.47945 0.48360 0.50197 0.52861 Alpha virt. eigenvalues -- 0.53151 0.54532 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61713 0.64312 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71909 0.73181 0.73721 Alpha virt. eigenvalues -- 0.75663 0.79308 0.80002 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83240 0.83401 0.84294 0.84680 0.86690 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90383 Alpha virt. eigenvalues -- 0.93422 0.93753 0.96259 0.97252 1.00715 Alpha virt. eigenvalues -- 1.03543 1.05397 1.10862 1.10924 1.12781 Alpha virt. eigenvalues -- 1.13934 1.17504 1.18897 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29165 1.29973 1.35119 1.35530 1.39203 Alpha virt. eigenvalues -- 1.41890 1.43946 1.46726 1.52510 1.53455 Alpha virt. eigenvalues -- 1.58714 1.61230 1.63174 1.67228 1.69163 Alpha virt. eigenvalues -- 1.69285 1.72604 1.75015 1.82863 1.84220 Alpha virt. eigenvalues -- 1.84839 1.87497 1.87890 1.89313 1.89466 Alpha virt. eigenvalues -- 1.92897 1.92924 1.94403 1.94936 1.96438 Alpha virt. eigenvalues -- 1.97911 2.00677 2.00978 2.04421 2.04461 Alpha virt. eigenvalues -- 2.05550 2.08380 2.10160 2.14053 2.17035 Alpha virt. eigenvalues -- 2.17828 2.24473 2.24962 2.26374 2.27698 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33739 2.36659 2.37548 Alpha virt. eigenvalues -- 2.38345 2.41932 2.42923 2.45241 2.45488 Alpha virt. eigenvalues -- 2.47736 2.48477 2.49922 2.53076 2.54298 Alpha virt. eigenvalues -- 2.55450 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62671 2.65634 2.70684 2.73183 Alpha virt. eigenvalues -- 2.74073 2.74484 2.76870 2.77475 2.77826 Alpha virt. eigenvalues -- 2.78806 2.85036 2.86852 2.89117 2.92681 Alpha virt. eigenvalues -- 2.96295 2.98243 3.05994 3.08748 3.13860 Alpha virt. eigenvalues -- 3.23251 3.24278 3.25492 3.27216 3.28326 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41620 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64620 3.76095 4.06086 4.19339 Alpha virt. eigenvalues -- 4.25313 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0.00000 -0.00002 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 22 C 1S 2.05299 207 2S -0.01408 0.33512 208 2PX 0.00000 0.00000 0.35290 209 2PY 0.00000 0.00000 0.00000 0.42588 210 2PZ 0.00000 0.00000 0.00000 0.00000 0.36883 211 3S -0.03133 0.21819 0.00000 0.00000 0.00000 212 3PX 0.00000 0.00000 0.10063 0.00000 0.00000 213 3PY 0.00000 0.00000 0.00000 0.06476 0.00000 214 3PZ 0.00000 0.00000 0.00000 0.00000 0.08406 215 4XX -0.00095 -0.00868 0.00000 0.00000 0.00000 216 4YY -0.00122 -0.00300 0.00000 0.00000 0.00000 217 4ZZ -0.00101 -0.00685 0.00000 0.00000 0.00000 218 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 219 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 220 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00235 0.03812 0.00801 0.03808 0.05119 222 2S -0.00204 0.02378 0.00307 0.02355 0.03296 223 3PX -0.00002 0.00025 0.00074 0.00014 0.00058 224 3PY -0.00010 0.00118 0.00007 -0.00004 0.00178 225 3PZ -0.00016 0.00178 0.00050 0.00177 0.00017 211 212 213 214 215 211 3S 0.29153 212 3PX 0.00000 0.12032 213 3PY 0.00000 0.00000 0.05162 214 3PZ 0.00000 0.00000 0.00000 0.07986 215 4XX -0.00590 0.00000 0.00000 0.00000 0.00261 216 4YY -0.00171 0.00000 0.00000 0.00000 -0.00020 217 4ZZ -0.00528 0.00000 0.00000 0.00000 -0.00010 218 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 219 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 220 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.04944 0.00320 0.01026 0.02229 -0.00146 222 2S 0.03247 -0.00071 0.00762 0.02389 -0.00282 223 3PX 0.00005 0.00071 -0.00003 0.00018 0.00000 224 3PY 0.00055 -0.00003 0.00009 0.00036 -0.00006 225 3PZ 0.00097 0.00017 0.00029 0.00002 -0.00002 216 217 218 219 220 216 4YY 0.00137 217 4ZZ -0.00011 0.00182 218 4XY 0.00000 0.00000 0.00155 219 4XZ 0.00000 0.00000 0.00000 0.00154 220 4YZ 0.00000 0.00000 0.00000 0.00000 0.00152 221 23 H 1S -0.00104 0.00101 0.00052 0.00025 0.00267 222 2S -0.00118 0.00253 0.00013 0.00006 0.00053 223 3PX -0.00002 0.00000 -0.00001 -0.00004 -0.00002 224 3PY 0.00000 -0.00004 0.00001 -0.00001 0.00001 225 3PZ -0.00007 -0.00001 -0.00002 0.00002 0.00006 221 222 223 224 225 221 23 H 1S 0.21933 222 2S 0.11129 0.15333 223 3PX 0.00000 0.00000 0.00023 224 3PY 0.00000 0.00000 0.00000 0.00029 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.70957 3 2PX 0.60571 4 2PY 0.74791 5 2PZ 0.71901 6 3S 0.49297 7 3PX 0.40006 8 3PY 0.19157 9 3PZ 0.20150 10 4XX -0.02170 11 4YY -0.00111 12 4ZZ -0.00426 13 4XY 0.00628 14 4XZ 0.00476 15 4YZ 0.01149 16 2 H 1S 0.53809 17 2S 0.36933 18 3PX 0.00385 19 3PY 0.00353 20 3PZ 0.00561 21 3 C 1S 1.99271 22 2S 0.70430 23 2PX 0.60210 24 2PY 0.72173 25 2PZ 0.69718 26 3S 0.59364 27 3PX 0.33584 28 3PY 0.23418 29 3PZ 0.24061 30 4XX -0.01625 31 4YY -0.00177 32 4ZZ -0.00556 33 4XY 0.00353 34 4XZ 0.00787 35 4YZ 0.00711 36 4 H 1S 0.53782 37 2S 0.36760 38 3PX 0.00279 39 3PY 0.00785 40 3PZ 0.00214 41 5 C 1S 1.99202 42 2S 0.70958 43 2PX 0.60571 44 2PY 0.74792 45 2PZ 0.71899 46 3S 0.49298 47 3PX 0.40005 48 3PY 0.19155 49 3PZ 0.20156 50 4XX -0.02170 51 4YY -0.00111 52 4ZZ -0.00426 53 4XY 0.00628 54 4XZ 0.00476 55 4YZ 0.01149 56 6 H 1S 0.53809 57 2S 0.36933 58 3PX 0.00385 59 3PY 0.00353 60 3PZ 0.00561 61 7 C 1S 1.99271 62 2S 0.70431 63 2PX 0.60214 64 2PY 0.72175 65 2PZ 0.69713 66 3S 0.59360 67 3PX 0.33582 68 3PY 0.23415 69 3PZ 0.24067 70 4XX -0.01625 71 4YY -0.00176 72 4ZZ -0.00557 73 4XY 0.00353 74 4XZ 0.00787 75 4YZ 0.00711 76 8 H 1S 0.53782 77 2S 0.36761 78 3PX 0.00279 79 3PY 0.00785 80 3PZ 0.00214 81 9 C 1S 1.99227 82 2S 0.68618 83 2PX 0.70621 84 2PY 0.68370 85 2PZ 0.70753 86 3S 0.57360 87 3PX 0.29143 88 3PY 0.25753 89 3PZ 0.28567 90 4XX -0.00591 91 4YY -0.00427 92 4ZZ -0.00581 93 4XY 0.00671 94 4XZ 0.00532 95 4YZ 0.00702 96 10 H 1S 0.53340 97 2S 0.34684 98 3PX 0.00652 99 3PY 0.00279 100 3PZ 0.00275 101 11 H 1S 0.53739 102 2S 0.36439 103 3PX 0.00258 104 3PY 0.00281 105 3PZ 0.00646 106 12 C 1S 1.99227 107 2S 0.68618 108 2PX 0.70622 109 2PY 0.68370 110 2PZ 0.70751 111 3S 0.57359 112 3PX 0.29140 113 3PY 0.25754 114 3PZ 0.28567 115 4XX -0.00591 116 4YY -0.00427 117 4ZZ -0.00581 118 4XY 0.00672 119 4XZ 0.00532 120 4YZ 0.00702 121 13 H 1S 0.53739 122 2S 0.36440 123 3PX 0.00258 124 3PY 0.00281 125 3PZ 0.00646 126 14 H 1S 0.53340 127 2S 0.34685 128 3PX 0.00652 129 3PY 0.00279 130 3PZ 0.00274 131 15 O 1S 1.99235 132 2S 0.89707 133 2PX 0.90382 134 2PY 0.96601 135 2PZ 1.04384 136 3S 1.02153 137 3PX 0.49057 138 3PY 0.56387 139 3PZ 0.60444 140 4XX 0.00234 141 4YY -0.00214 142 4ZZ -0.00826 143 4XY 0.00883 144 4XZ 0.00471 145 4YZ 0.00586 146 16 C 1S 1.99198 147 2S 0.71895 148 2PX 0.67299 149 2PY 0.53290 150 2PZ 0.76893 151 3S 0.41938 152 3PX 0.17455 153 3PY 0.09462 154 3PZ 0.26945 155 4XX -0.00121 156 4YY 0.00390 157 4ZZ -0.00472 158 4XY 0.02523 159 4XZ 0.01519 160 4YZ 0.01254 161 17 H 1S 0.54474 162 2S 0.35760 163 3PX 0.00574 164 3PY 0.00116 165 3PZ 0.00379 166 18 H 1S 0.54564 167 2S 0.33168 168 3PX 0.00209 169 3PY 0.00107 170 3PZ 0.00775 171 19 O 1S 1.99235 172 2S 0.89707 173 2PX 0.90384 174 2PY 0.96607 175 2PZ 1.04385 176 3S 1.02145 177 3PX 0.49052 178 3PY 0.56385 179 3PZ 0.60441 180 4XX 0.00234 181 4YY -0.00214 182 4ZZ -0.00825 183 4XY 0.00883 184 4XZ 0.00471 185 4YZ 0.00587 186 20 C 1S 1.99226 187 2S 0.70639 188 2PX 0.60574 189 2PY 0.75263 190 2PZ 0.64092 191 3S 0.47667 192 3PX 0.26588 193 3PY 0.16792 194 3PZ 0.24139 195 4XX -0.00765 196 4YY 0.00028 197 4ZZ -0.00839 198 4XY 0.01199 199 4XZ 0.01159 200 4YZ 0.01242 201 21 H 1S 0.53365 202 2S 0.33539 203 3PX 0.00314 204 3PY 0.00425 205 3PZ 0.00604 206 22 C 1S 1.99226 207 2S 0.70640 208 2PX 0.60576 209 2PY 0.75263 210 2PZ 0.64093 211 3S 0.47661 212 3PX 0.26586 213 3PY 0.16788 214 3PZ 0.24144 215 4XX -0.00765 216 4YY 0.00028 217 4ZZ -0.00839 218 4XY 0.01200 219 4XZ 0.01159 220 4YZ 0.01242 221 23 H 1S 0.53366 222 2S 0.33539 223 3PX 0.00314 224 3PY 0.00425 225 3PZ 0.00604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818164 0.376925 0.559847 -0.037074 0.515937 -0.048276 2 H 0.376925 0.643510 -0.047149 -0.008519 -0.048272 -0.007616 3 C 0.559847 -0.047149 4.967528 0.372387 -0.045028 0.005744 4 H -0.037074 -0.008519 0.372387 0.641153 0.007073 -0.000153 5 C 0.515937 -0.048272 -0.045028 0.007073 4.818118 0.376926 6 H -0.048276 -0.007616 0.005744 -0.000153 0.376926 0.643523 7 C -0.045043 0.005745 -0.024129 0.000183 0.559884 -0.047154 8 H 0.007073 -0.000153 0.000183 -0.000004 -0.037076 -0.008519 9 C -0.028521 -0.000059 -0.037166 0.005275 -0.029269 0.005447 10 H 0.001870 -0.000002 0.002361 -0.000116 -0.005959 -0.000057 11 H 0.000901 0.000016 0.001762 -0.000169 0.003702 -0.000195 12 C -0.029262 0.005447 0.370075 -0.051644 -0.028532 -0.000059 13 H 0.003701 -0.000195 -0.037327 -0.001708 0.000902 0.000016 14 H -0.005951 -0.000057 -0.035065 -0.000866 0.001867 -0.000001 15 O 0.001435 0.000502 -0.020563 0.000674 0.002491 -0.000014 16 C 0.002104 0.000110 0.001018 -0.000071 0.002103 0.000110 17 H 0.000171 0.000002 -0.000104 0.000000 0.000171 0.000002 18 H -0.000030 0.000091 0.000221 0.000004 -0.000029 0.000092 19 O 0.002491 -0.000014 -0.000026 -0.000014 0.001430 0.000500 20 C -0.014409 -0.000076 0.112028 -0.008902 -0.027199 0.000268 21 H -0.000233 -0.000106 -0.024691 -0.000277 0.001155 0.000012 22 C -0.027211 0.000268 -0.006202 0.001024 -0.014365 -0.000074 23 H 0.001155 0.000012 0.001523 -0.000047 -0.000235 -0.000106 7 8 9 10 11 12 1 C -0.045043 0.007073 -0.028521 0.001870 0.000901 -0.029262 2 H 0.005745 -0.000153 -0.000059 -0.000002 0.000016 0.005447 3 C -0.024129 0.000183 -0.037166 0.002361 0.001762 0.370075 4 H 0.000183 -0.000004 0.005275 -0.000116 -0.000169 -0.051644 5 C 0.559884 -0.037076 -0.029269 -0.005959 0.003702 -0.028532 6 H -0.047154 -0.008519 0.005447 -0.000057 -0.000195 -0.000059 7 C 4.967478 0.372390 0.370089 -0.035085 -0.037304 -0.037162 8 H 0.372390 0.641149 -0.051643 -0.000860 -0.001715 0.005274 9 C 0.370089 -0.051643 4.967695 0.378324 0.365193 0.332934 10 H -0.035085 -0.000860 0.378324 0.635978 -0.043608 -0.035261 11 H -0.037304 -0.001715 0.365193 -0.043608 0.660542 -0.029227 12 C -0.037162 0.005274 0.332934 -0.035261 -0.029227 4.967763 13 H 0.001758 -0.000169 -0.029228 0.004891 -0.012931 0.365174 14 H 0.002364 -0.000116 -0.035250 -0.012371 0.004887 0.378312 15 O -0.000027 -0.000014 0.000182 -0.000001 -0.000005 0.000340 16 C 0.001017 -0.000071 0.000009 0.000000 -0.000011 0.000009 17 H -0.000104 0.000000 0.000003 0.000000 0.000001 0.000003 18 H 0.000221 0.000004 -0.000003 0.000000 -0.000001 -0.000003 19 O -0.020547 0.000675 0.000340 -0.000026 0.000146 0.000182 20 C -0.006185 0.001022 -0.008327 0.000406 0.000505 -0.016325 21 H 0.001523 -0.000047 0.000206 0.000013 -0.000487 -0.002772 22 C 0.111967 -0.008893 -0.016294 0.002052 -0.005761 -0.008333 23 H -0.024662 -0.000275 -0.002761 -0.000262 0.007388 0.000206 13 14 15 16 17 18 1 C 0.003701 -0.005951 0.001435 0.002104 0.000171 -0.000030 2 H -0.000195 -0.000057 0.000502 0.000110 0.000002 0.000091 3 C -0.037327 -0.035065 -0.020563 0.001018 -0.000104 0.000221 4 H -0.001708 -0.000866 0.000674 -0.000071 0.000000 0.000004 5 C 0.000902 0.001867 0.002491 0.002103 0.000171 -0.000029 6 H 0.000016 -0.000001 -0.000014 0.000110 0.000002 0.000092 7 C 0.001758 0.002364 -0.000027 0.001017 -0.000104 0.000221 8 H -0.000169 -0.000116 -0.000014 -0.000071 0.000000 0.000004 9 C -0.029228 -0.035250 0.000182 0.000009 0.000003 -0.000003 10 H 0.004891 -0.012371 -0.000001 0.000000 0.000000 0.000000 11 H -0.012931 0.004887 -0.000005 -0.000011 0.000001 -0.000001 12 C 0.365174 0.378312 0.000340 0.000009 0.000003 -0.000003 13 H 0.660589 -0.043609 0.000147 -0.000011 0.000001 -0.000001 14 H -0.043609 0.635974 -0.000026 0.000000 0.000000 0.000000 15 O 0.000147 -0.000026 8.217440 0.265478 -0.049997 -0.033598 16 C -0.000011 0.000000 0.265478 4.533680 0.354438 0.379876 17 H 0.000001 0.000000 -0.049997 0.354438 0.717128 -0.069587 18 H -0.000001 0.000000 -0.033598 0.379876 -0.069587 0.635374 19 O -0.000005 -0.000001 -0.045911 0.265509 -0.050020 -0.033597 20 C -0.005768 0.002054 0.229467 -0.060602 0.004740 0.004918 21 H 0.007401 -0.000262 -0.033543 0.005297 0.000720 -0.000319 22 C 0.000505 0.000407 -0.041709 -0.060609 0.004741 0.004917 23 H -0.000489 0.000013 0.002105 0.005299 0.000719 -0.000319 19 20 21 22 23 1 C 0.002491 -0.014409 -0.000233 -0.027211 0.001155 2 H -0.000014 -0.000076 -0.000106 0.000268 0.000012 3 C -0.000026 0.112028 -0.024691 -0.006202 0.001523 4 H -0.000014 -0.008902 -0.000277 0.001024 -0.000047 5 C 0.001430 -0.027199 0.001155 -0.014365 -0.000235 6 H 0.000500 0.000268 0.000012 -0.000074 -0.000106 7 C -0.020547 -0.006185 0.001523 0.111967 -0.024662 8 H 0.000675 0.001022 -0.000047 -0.008893 -0.000275 9 C 0.000340 -0.008327 0.000206 -0.016294 -0.002761 10 H -0.000026 0.000406 0.000013 0.002052 -0.000262 11 H 0.000146 0.000505 -0.000487 -0.005761 0.007388 12 C 0.000182 -0.016325 -0.002772 -0.008333 0.000206 13 H -0.000005 -0.005768 0.007401 0.000505 -0.000489 14 H -0.000001 0.002054 -0.000262 0.000407 0.000013 15 O -0.045911 0.229467 -0.033543 -0.041709 0.002105 16 C 0.265509 -0.060602 0.005297 -0.060609 0.005299 17 H -0.050020 0.004740 0.000720 0.004741 0.000719 18 H -0.033597 0.004918 -0.000319 0.004917 -0.000319 19 O 8.217295 -0.041721 0.002104 0.229520 -0.033547 20 C -0.041721 4.863978 0.375785 0.509217 -0.044835 21 H 0.002104 0.375785 0.596184 -0.044837 -0.000350 22 C 0.229520 0.509217 -0.044837 4.863873 0.375796 23 H -0.033547 -0.044835 -0.000350 0.375796 0.596149 Mulliken charges: 1 1 C -0.055766 2 H 0.079590 3 C -0.117228 4 H 0.081791 5 C -0.055797 6 H 0.079585 7 C -0.117218 8 H 0.081785 9 C -0.187175 10 H 0.107708 11 H 0.086371 12 C -0.187141 13 H 0.086356 14 H 0.107694 15 O -0.494855 16 C 0.305317 17 H 0.086972 18 H 0.111767 19 O -0.494762 20 C 0.129962 21 H 0.117522 22 C 0.129999 23 H 0.117522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023824 3 C -0.035436 5 C 0.023788 7 C -0.035433 9 C 0.006905 12 C 0.006909 15 O -0.494855 16 C 0.504056 19 O -0.494762 20 C 0.247485 22 C 0.247520 Electronic spatial extent (au): = 1484.5083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1342 Y= -0.0004 Z= -1.0828 Tot= 1.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4494 YY= -66.3476 ZZ= -62.1802 XY= -0.0010 XZ= 2.8306 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5430 YY= -2.3551 ZZ= 1.8122 XY= -0.0010 XZ= 2.8306 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8797 YYY= 0.0007 ZZZ= -0.9519 XYY= -4.1252 XXY= -0.0035 XXZ= 0.4484 XZZ= 10.9225 YZZ= -0.0017 YYZ= -2.7881 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8346 YYYY= -453.9162 ZZZZ= -375.2886 XXXY= -0.0132 XXXZ= 18.8824 YYYX= -0.0016 YYYZ= 0.0004 ZZZX= 10.4168 ZZZY= 0.0062 XXYY= -281.2514 XXZZ= -254.8885 YYZZ= -134.6205 XXYZ= -0.0056 YYXZ= 1.2656 ZZXY= 0.0012 N-N= 6.492923731023D+02 E-N=-2.463741464763D+03 KE= 4.958947742720D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168657 29.026290 2 O -19.168635 29.026362 3 O -10.286946 15.888969 4 O -10.237826 15.881347 5 O -10.237222 15.892869 6 O -10.186000 15.882231 7 O -10.185832 15.888493 8 O -10.185290 15.891885 9 O -10.185272 15.886135 10 O -10.169311 15.876961 11 O -10.168819 15.886701 12 O -1.102325 2.293185 13 O -1.006624 2.786097 14 O -0.831092 1.397118 15 O -0.761216 1.736987 16 O -0.736251 1.479453 17 O -0.730188 1.516976 18 O -0.641483 1.873023 19 O -0.607592 1.687390 20 O -0.606645 1.521778 21 O -0.585230 1.409147 22 O -0.528299 1.343748 23 O -0.500156 1.235742 24 O -0.494168 0.985893 25 O -0.470213 1.375224 26 O -0.452811 1.138995 27 O -0.450786 1.552666 28 O -0.439643 1.444967 29 O -0.408825 1.373791 30 O -0.396873 1.221343 31 O -0.388217 1.326906 32 O -0.379302 1.735190 33 O -0.362462 1.611178 34 O -0.351014 2.006932 35 O -0.345857 1.369662 36 O -0.328603 2.072587 37 O -0.322253 1.466956 38 O -0.316972 1.375543 39 O -0.274819 1.485753 40 O -0.196860 1.364862 41 O -0.190941 1.730055 42 V -0.005195 1.487600 43 V 0.014630 1.606538 44 V 0.080988 0.916302 45 V 0.108336 1.696276 46 V 0.112369 1.189459 47 V 0.119732 0.933953 48 V 0.130475 1.026738 49 V 0.133627 1.176618 50 V 0.144432 1.764400 51 V 0.154332 1.482184 52 V 0.169340 1.329839 53 V 0.171390 1.174579 54 V 0.175006 1.491897 55 V 0.179404 1.648045 56 V 0.197287 1.279508 57 V 0.203287 1.209709 58 V 0.211868 2.231939 59 V 0.242205 1.370703 60 V 0.242295 1.417369 61 V 0.247979 1.298537 62 V 0.304661 1.654481 63 V 0.315371 1.455472 64 V 0.326502 1.785974 65 V 0.374446 2.399226 66 V 0.432946 1.965920 67 V 0.468336 1.801666 68 V 0.479451 1.845934 69 V 0.483599 1.697057 70 V 0.501970 1.973236 71 V 0.528605 2.055004 72 V 0.531508 2.123239 73 V 0.545319 2.658218 74 V 0.568186 2.009530 75 V 0.571705 2.111213 76 V 0.574406 1.878534 77 V 0.579847 2.302163 78 V 0.604812 2.032079 79 V 0.617126 1.909345 80 V 0.643116 2.544355 81 V 0.649920 2.596728 82 V 0.678483 2.400206 83 V 0.685245 2.202163 84 V 0.719088 2.403509 85 V 0.731808 2.492672 86 V 0.737210 2.069703 87 V 0.756628 2.595025 88 V 0.793085 2.648134 89 V 0.800016 2.447407 90 V 0.812039 2.574690 91 V 0.825484 2.484879 92 V 0.832397 2.418580 93 V 0.834008 2.608124 94 V 0.842938 2.338905 95 V 0.846803 2.592536 96 V 0.866900 2.402454 97 V 0.868541 2.574864 98 V 0.878260 2.663545 99 V 0.883184 2.364524 100 V 0.885873 2.455858 101 V 0.903833 2.566496 102 V 0.934218 2.494687 103 V 0.937535 2.627643 104 V 0.962594 2.425602 105 V 0.972517 2.800317 106 V 1.007153 2.574478 107 V 1.035429 2.338664 108 V 1.053974 2.686012 109 V 1.108615 2.438752 110 V 1.109237 2.615445 111 V 1.127808 2.504043 112 V 1.139339 2.850119 113 V 1.175042 2.704079 114 V 1.188968 2.358145 115 V 1.243604 2.394468 116 V 1.268578 2.650763 117 V 1.291655 2.452766 118 V 1.299734 2.986360 119 V 1.351192 2.490886 120 V 1.355299 2.457214 121 V 1.392031 2.506900 122 V 1.418899 2.577488 123 V 1.439457 2.598865 124 V 1.467262 2.603692 125 V 1.525095 2.817897 126 V 1.534548 2.746220 127 V 1.587139 2.711175 128 V 1.612299 2.746557 129 V 1.631740 2.760256 130 V 1.672283 2.689931 131 V 1.691626 2.728305 132 V 1.692852 2.837388 133 V 1.726041 3.018124 134 V 1.750155 2.893361 135 V 1.828627 3.038911 136 V 1.842203 3.113417 137 V 1.848387 3.109090 138 V 1.874969 3.087999 139 V 1.878901 3.123824 140 V 1.893126 3.191493 141 V 1.894663 3.092027 142 V 1.928968 3.060731 143 V 1.929239 3.273760 144 V 1.944034 3.356973 145 V 1.949362 3.788576 146 V 1.964375 3.320832 147 V 1.979113 3.229081 148 V 2.006773 3.315957 149 V 2.009779 3.273736 150 V 2.044206 3.267528 151 V 2.044613 3.197035 152 V 2.055502 3.261105 153 V 2.083798 3.244500 154 V 2.101600 3.397238 155 V 2.140530 3.307175 156 V 2.170348 3.340987 157 V 2.178281 3.509408 158 V 2.244727 3.494191 159 V 2.249617 3.395970 160 V 2.263740 3.201214 161 V 2.276978 3.444374 162 V 2.299889 3.590051 163 V 2.320195 3.622364 164 V 2.337386 3.579479 165 V 2.366588 3.509929 166 V 2.375482 3.514871 167 V 2.383452 3.645282 168 V 2.419317 3.546138 169 V 2.429225 3.603219 170 V 2.452410 3.675917 171 V 2.454879 3.503508 172 V 2.477357 3.674546 173 V 2.484772 3.736731 174 V 2.499216 3.522416 175 V 2.530757 3.789708 176 V 2.542985 3.702077 177 V 2.554496 3.743852 178 V 2.555994 3.726672 179 V 2.584074 3.741598 180 V 2.591352 3.878037 181 V 2.595241 3.655180 182 V 2.613087 3.790450 183 V 2.626711 3.924513 184 V 2.656340 3.980244 185 V 2.706843 3.819918 186 V 2.731831 4.060877 187 V 2.740727 3.977459 188 V 2.744838 4.004485 189 V 2.768701 3.983914 190 V 2.774752 3.824337 191 V 2.778263 4.075454 192 V 2.788059 4.224840 193 V 2.850363 4.226799 194 V 2.868524 4.589872 195 V 2.891166 4.105132 196 V 2.926806 4.213333 197 V 2.962949 4.313965 198 V 2.982427 4.343032 199 V 3.059942 4.618506 200 V 3.087477 4.566708 201 V 3.138597 4.927184 202 V 3.232511 4.930042 203 V 3.242780 5.004757 204 V 3.254924 4.780678 205 V 3.272158 5.058967 206 V 3.283262 5.042644 207 V 3.332035 5.049420 208 V 3.357357 5.092861 209 V 3.408571 5.023640 210 V 3.416200 5.059532 211 V 3.468050 5.253459 212 V 3.543188 5.190228 213 V 3.646196 5.823412 214 V 3.760954 5.663622 215 V 4.060858 10.844895 216 V 4.193392 10.096276 217 V 4.253130 10.755378 218 V 4.384803 10.037639 219 V 4.407688 10.112845 220 V 4.486326 10.199722 221 V 4.505351 9.840036 222 V 4.582561 10.331162 223 V 4.693474 10.338356 224 V 4.780090 10.414913 225 V 5.043017 11.564064 Total kinetic energy from orbitals= 4.958947742720D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d,p)|C9H12O2|CF1014|18 -Jan-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity gfprint integral=grid=ultrafine pop=full||Title Card Required ||0,1|C,0.7851737437,-0.7044500527,1.5288555672|H,0.3212859519,-1.2437 974943,2.3498331789|C,1.106117293,-1.3657590623,0.3572570394|H,0.96920 20795,-2.4441603245,0.306088942|C,0.7851295769,0.706179903,1.528013815 |H,0.3211622584,1.2464703222,2.3483303888|C,1.1063074735,1.3661601888, 0.3557536111|H,0.9692650532,2.4444788166,0.3032664585|C,2.1149582106,0 .7781680779,-0.6086782218|H,3.110826783,1.1389314359,-0.3200461496|H,1 .9460538234,1.1709674064,-1.6194516756|C,2.1146346871,-0.7789424705,-0 .608055926|H,1.9450683035,-1.1724589858,-1.6184451459|H,3.110477142,-1 .1399271515,-0.3196339004|O,-1.7808517727,-1.1440738304,-0.0937127191| C,-2.5794692896,0.0003187629,0.1739847644|H,-3.469375295,-0.0001963735 ,-0.4806779613|H,-2.8783121928,0.0012307238,1.2261794097|O,-1.78085008 75,1.1440341404,-0.0958188958|C,-0.7156850428,-0.6926610184,-0.8694281 893|H,-0.385514474,-1.3448772496,-1.6656757005|C,-0.7157109138,0.69123 30299,-0.8706412193|H,-0.3851143116,1.3421932056,-1.6677254706||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.5083839|RMSD=4.513e-009|RMSF=1.11 5e-005|Dipole=0.0647565,-0.0001416,-0.4243343|Quadrupole=0.522802,-1.7 509936,1.2281915,-0.0023259,-2.1276714,0.0028008|PG=C01 [X(C9H12O2)]|| @ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 51 minutes 1.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 18:05:05 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7851737437,-0.7044500527,1.5288555672 H,0,0.3212859519,-1.2437974943,2.3498331789 C,0,1.106117293,-1.3657590623,0.3572570394 H,0,0.9692020795,-2.4441603245,0.306088942 C,0,0.7851295769,0.706179903,1.528013815 H,0,0.3211622584,1.2464703222,2.3483303888 C,0,1.1063074735,1.3661601888,0.3557536111 H,0,0.9692650532,2.4444788166,0.3032664585 C,0,2.1149582106,0.7781680779,-0.6086782218 H,0,3.110826783,1.1389314359,-0.3200461496 H,0,1.9460538234,1.1709674064,-1.6194516756 C,0,2.1146346871,-0.7789424705,-0.608055926 H,0,1.9450683035,-1.1724589858,-1.6184451459 H,0,3.110477142,-1.1399271515,-0.3196339004 O,0,-1.7808517727,-1.1440738304,-0.0937127191 C,0,-2.5794692896,0.0003187629,0.1739847644 H,0,-3.469375295,-0.0001963735,-0.4806779613 H,0,-2.8783121928,0.0012307238,1.2261794097 O,0,-1.7808500875,1.1440341404,-0.0958188958 C,0,-0.7156850428,-0.6926610184,-0.8694281893 H,0,-0.385514474,-1.3448772496,-1.6656757005 C,0,-0.7157109138,0.6912330299,-0.8706412193 H,0,-0.3851143116,1.3421932056,-1.6677254706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3831 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4106 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5144 calculate D2E/DX2 analytically ! ! R6 R(3,20) 2.2971 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0863 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5143 calculate D2E/DX2 analytically ! ! R11 R(7,22) 2.2977 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0978 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0975 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5571 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0975 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0978 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4209 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1048 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0938 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.4208 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.3928 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0809 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3839 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0809 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1241 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7969 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.5311 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9755 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 120.6118 calculate D2E/DX2 analytically ! ! A6 A(1,3,20) 97.3665 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 115.9639 calculate D2E/DX2 analytically ! ! A8 A(4,3,20) 99.5249 calculate D2E/DX2 analytically ! ! A9 A(12,3,20) 94.2566 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 119.7964 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 118.5339 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.1243 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 118.9769 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.6091 calculate D2E/DX2 analytically ! ! A15 A(5,7,22) 97.3587 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.9697 calculate D2E/DX2 analytically ! ! A17 A(8,7,22) 99.5239 calculate D2E/DX2 analytically ! ! A18 A(9,7,22) 94.2549 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.0093 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 110.1859 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8232 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3155 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1899 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9923 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8235 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 110.1825 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 108.0122 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9911 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1922 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3148 calculate D2E/DX2 analytically ! ! A31 A(16,15,20) 105.8851 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 109.9202 calculate D2E/DX2 analytically ! ! A33 A(15,16,18) 109.6 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 107.2548 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 110.4847 calculate D2E/DX2 analytically ! ! A36 A(17,16,19) 109.9146 calculate D2E/DX2 analytically ! ! A37 A(18,16,19) 109.6072 calculate D2E/DX2 analytically ! ! A38 A(16,19,22) 105.8903 calculate D2E/DX2 analytically ! ! A39 A(3,20,15) 102.3643 calculate D2E/DX2 analytically ! ! A40 A(3,20,21) 88.5284 calculate D2E/DX2 analytically ! ! A41 A(3,20,22) 107.0676 calculate D2E/DX2 analytically ! ! A42 A(15,20,21) 116.6334 calculate D2E/DX2 analytically ! ! A43 A(15,20,22) 108.939 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 127.0667 calculate D2E/DX2 analytically ! ! A45 A(7,22,19) 102.3571 calculate D2E/DX2 analytically ! ! A46 A(7,22,20) 107.0533 calculate D2E/DX2 analytically ! ! A47 A(7,22,23) 88.5196 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 108.943 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 116.637 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 127.0756 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -5.4054 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) -160.7903 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,20) 99.8023 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -171.1926 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,12) 33.4224 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,20) -65.985 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -0.0029 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) -165.849 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) 165.832 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -0.0141 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,9) -31.6502 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -156.3149 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 89.1392 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,9) 172.259 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 47.5943 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -66.9516 calculate D2E/DX2 analytically ! ! D17 D(20,3,12,9) 69.5027 calculate D2E/DX2 analytically ! ! D18 D(20,3,12,13) -55.162 calculate D2E/DX2 analytically ! ! D19 D(20,3,12,14) -169.708 calculate D2E/DX2 analytically ! ! D20 D(1,3,20,15) -57.416 calculate D2E/DX2 analytically ! ! D21 D(1,3,20,21) -174.381 calculate D2E/DX2 analytically ! ! D22 D(1,3,20,22) 57.0957 calculate D2E/DX2 analytically ! ! D23 D(4,3,20,15) 63.7144 calculate D2E/DX2 analytically ! ! D24 D(4,3,20,21) -53.2505 calculate D2E/DX2 analytically ! ! D25 D(4,3,20,22) 178.2261 calculate D2E/DX2 analytically ! ! D26 D(12,3,20,15) -179.0506 calculate D2E/DX2 analytically ! ! D27 D(12,3,20,21) 63.9845 calculate D2E/DX2 analytically ! ! D28 D(12,3,20,22) -64.5389 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) 171.1882 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,9) -33.4137 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,22) 65.9862 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 5.3899 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 160.788 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,22) -99.8121 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) -89.104 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) 156.349 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 31.6803 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 66.9986 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -47.5484 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -172.2171 calculate D2E/DX2 analytically ! ! D41 D(22,7,9,10) 169.7539 calculate D2E/DX2 analytically ! ! D42 D(22,7,9,11) 55.2069 calculate D2E/DX2 analytically ! ! D43 D(22,7,9,12) -69.4617 calculate D2E/DX2 analytically ! ! D44 D(5,7,22,19) 57.4408 calculate D2E/DX2 analytically ! ! D45 D(5,7,22,20) -57.0666 calculate D2E/DX2 analytically ! ! D46 D(5,7,22,23) 174.4068 calculate D2E/DX2 analytically ! ! D47 D(8,7,22,19) -63.6887 calculate D2E/DX2 analytically ! ! D48 D(8,7,22,20) -178.1961 calculate D2E/DX2 analytically ! ! D49 D(8,7,22,23) 53.2773 calculate D2E/DX2 analytically ! ! D50 D(9,7,22,19) 179.071 calculate D2E/DX2 analytically ! ! D51 D(9,7,22,20) 64.5635 calculate D2E/DX2 analytically ! ! D52 D(9,7,22,23) -63.963 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,3) -0.0229 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 124.1989 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -120.1368 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 120.0855 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -115.6928 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0284 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -124.2499 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0281 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 115.6362 calculate D2E/DX2 analytically ! ! D62 D(20,15,16,17) 102.3155 calculate D2E/DX2 analytically ! ! D63 D(20,15,16,18) -136.0724 calculate D2E/DX2 analytically ! ! D64 D(20,15,16,19) -17.1519 calculate D2E/DX2 analytically ! ! D65 D(16,15,20,3) 123.7905 calculate D2E/DX2 analytically ! ! D66 D(16,15,20,21) -141.5909 calculate D2E/DX2 analytically ! ! D67 D(16,15,20,22) 10.6563 calculate D2E/DX2 analytically ! ! D68 D(15,16,19,22) 17.151 calculate D2E/DX2 analytically ! ! D69 D(17,16,19,22) -102.32 calculate D2E/DX2 analytically ! ! D70 D(18,16,19,22) 136.0669 calculate D2E/DX2 analytically ! ! D71 D(16,19,22,7) -123.7701 calculate D2E/DX2 analytically ! ! D72 D(16,19,22,20) -10.6539 calculate D2E/DX2 analytically ! ! D73 D(16,19,22,23) 141.6244 calculate D2E/DX2 analytically ! ! D74 D(3,20,22,7) -0.0158 calculate D2E/DX2 analytically ! ! D75 D(3,20,22,19) -110.0111 calculate D2E/DX2 analytically ! ! D76 D(3,20,22,23) 101.3993 calculate D2E/DX2 analytically ! ! D77 D(15,20,22,7) 109.9929 calculate D2E/DX2 analytically ! ! D78 D(15,20,22,19) -0.0024 calculate D2E/DX2 analytically ! ! D79 D(15,20,22,23) -148.592 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,7) -101.4505 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) 148.5542 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -0.0354 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785174 -0.704450 1.528856 2 1 0 0.321286 -1.243797 2.349833 3 6 0 1.106117 -1.365759 0.357257 4 1 0 0.969202 -2.444160 0.306089 5 6 0 0.785130 0.706180 1.528014 6 1 0 0.321162 1.246470 2.348330 7 6 0 1.106307 1.366160 0.355754 8 1 0 0.969265 2.444479 0.303266 9 6 0 2.114958 0.778168 -0.608678 10 1 0 3.110827 1.138931 -0.320046 11 1 0 1.946054 1.170967 -1.619452 12 6 0 2.114635 -0.778942 -0.608056 13 1 0 1.945068 -1.172459 -1.618445 14 1 0 3.110477 -1.139927 -0.319634 15 8 0 -1.780852 -1.144074 -0.093713 16 6 0 -2.579469 0.000319 0.173985 17 1 0 -3.469375 -0.000196 -0.480678 18 1 0 -2.878312 0.001231 1.226179 19 8 0 -1.780850 1.144034 -0.095819 20 6 0 -0.715685 -0.692661 -0.869428 21 1 0 -0.385514 -1.344877 -1.665676 22 6 0 -0.715711 0.691233 -0.870641 23 1 0 -0.385114 1.342193 -1.667725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086320 0.000000 3 C 1.383104 2.145040 0.000000 4 H 2.134389 2.457144 1.088262 0.000000 5 C 1.410630 2.166322 2.401382 3.384025 0.000000 6 H 2.166319 2.490268 3.377021 4.267489 1.086323 7 C 2.401400 3.377054 2.731920 3.813110 1.383085 8 H 3.384038 4.267516 3.813077 4.888640 2.134384 9 C 2.921564 4.007293 2.558753 3.540192 2.517753 10 H 3.496449 4.537311 3.278883 4.221036 3.001911 11 H 3.844044 4.922010 3.323831 4.210831 3.386785 12 C 2.517818 3.490172 1.514361 2.218249 2.921638 13 H 3.386723 4.288239 2.155134 2.504670 3.843819 14 H 3.002264 3.862180 2.127590 2.584108 3.497021 15 O 3.067651 3.224879 2.930377 3.068039 3.554954 16 C 3.695023 3.833604 3.934883 4.311148 3.694883 17 H 4.757666 4.891569 4.847889 5.127663 4.757586 18 H 3.743091 3.612495 4.301089 4.650792 3.742842 19 O 3.555410 4.012721 3.852132 4.538662 3.068029 20 C 2.829219 3.426763 2.297125 2.699710 3.155460 21 H 3.462035 4.078492 2.513495 2.632781 3.972014 22 C 3.155657 3.897584 3.009653 3.748909 2.829539 23 H 3.971958 4.829816 3.695583 4.479575 3.462186 6 7 8 9 10 6 H 0.000000 7 C 2.145027 0.000000 8 H 2.457142 1.088259 0.000000 9 C 3.490116 1.514345 2.218298 0.000000 10 H 3.861868 2.127542 2.584426 1.097822 0.000000 11 H 4.288271 2.155159 2.504554 1.097489 1.745330 12 C 4.007376 2.558734 3.540173 1.557111 2.180273 13 H 4.921747 3.323487 4.210393 2.203052 2.896094 14 H 4.537974 3.279225 4.221464 2.180297 2.278859 15 O 4.012074 3.852140 4.538551 4.374647 5.402949 16 C 3.833319 3.934910 4.310933 4.822371 5.824086 17 H 4.891384 4.848033 5.127625 5.639771 6.680006 18 H 3.611991 4.300915 4.650277 5.376159 6.289274 19 O 3.225339 2.930689 3.068152 3.946417 4.896816 20 C 3.897339 3.009896 3.749122 3.200605 4.277703 21 H 4.829774 3.696138 4.480109 3.446292 4.494933 22 C 3.427123 2.297678 2.700199 2.844094 3.891784 23 H 4.078810 2.513838 2.633284 2.773097 3.752221 11 12 13 14 15 11 H 0.000000 12 C 2.203064 0.000000 13 H 2.343427 1.097495 0.000000 14 H 2.895797 1.097816 1.745321 0.000000 15 O 4.645118 3.946224 4.025928 4.896545 0.000000 16 C 5.006715 4.822183 5.005962 5.824029 1.420946 17 H 5.656439 5.639489 5.655521 6.679774 2.075888 18 H 5.721923 5.376115 5.721402 6.289466 2.063554 19 O 4.026412 4.374360 4.644028 5.402930 2.288109 20 C 3.334741 2.843672 2.805502 3.891251 1.392870 21 H 3.430426 2.773011 2.337429 3.751772 2.111482 22 C 2.806395 3.200191 3.333512 4.277438 2.259755 23 H 2.337946 3.445412 3.428652 4.494155 3.256858 16 17 18 19 20 16 C 0.000000 17 H 1.104770 0.000000 18 H 1.093811 1.806300 0.000000 19 O 1.420800 2.075692 2.063517 0.000000 20 C 2.245579 2.865911 3.090310 2.259756 0.000000 21 H 3.163438 3.566873 4.048317 3.256700 1.080930 22 C 2.245485 2.865801 3.090243 1.392803 1.383895 23 H 3.163498 3.567038 4.048321 2.111453 2.210698 21 22 23 21 H 0.000000 22 C 2.210623 0.000000 23 H 2.687071 1.080919 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813467 0.705504 1.466435 2 1 0 -0.372856 1.245446 2.299752 3 6 0 -1.101321 1.365969 0.285798 4 1 0 -0.963015 2.444336 0.237730 5 6 0 -0.813405 -0.705127 1.466605 6 1 0 -0.372701 -1.244822 2.300035 7 6 0 -1.101480 -1.365951 0.286246 8 1 0 -0.963020 -2.444304 0.238406 9 6 0 -2.082597 -0.778665 -0.706601 10 1 0 -3.086193 -1.139237 -0.445841 11 1 0 -1.885326 -1.172185 -1.711941 12 6 0 -2.082285 0.778446 -0.707084 13 1 0 -1.884359 1.171242 -1.712585 14 1 0 -3.085846 1.139621 -0.447050 15 8 0 1.797192 1.144007 -0.083617 16 6 0 2.587957 -0.000181 0.207261 17 1 0 3.495928 -0.000121 -0.422108 18 1 0 2.857081 -0.000336 1.267446 19 8 0 1.797239 -1.144102 -0.084085 20 6 0 0.754267 0.692022 -0.888668 21 1 0 0.446631 1.343663 -1.694355 22 6 0 0.754321 -0.691872 -0.888889 23 1 0 0.446277 -1.343408 -1.694492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547801 0.9995386 0.9277859 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537229341296 1.333208615212 2.771160664448 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537229341296 1.333208615212 2.771160664448 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537229341296 1.333208615212 2.771160664448 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537229341296 1.333208615212 2.771160664448 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.704596246041 2.353551388493 4.345900978214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.704596246041 2.353551388493 4.345900978214 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 -0.704596246041 2.353551388493 4.345900978214 0.1100000000D+01 0.1000000000D+01 Atom C3 Shell 8 S 6 bf 21 - 21 -2.081194227616 2.581307268124 0.540080522159 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 9 SP 3 bf 22 - 25 -2.081194227616 2.581307268124 0.540080522159 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 10 SP 1 bf 26 - 29 -2.081194227616 2.581307268124 0.540080522159 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 11 D 1 bf 30 - 35 -2.081194227616 2.581307268124 0.540080522159 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 -1.819835375807 4.619124694968 0.449245236541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 -1.819835375807 4.619124694968 0.449245236541 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 -1.819835375807 4.619124694968 0.449245236541 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 -1.537112641009 -1.332496129975 2.771480976325 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 42 - 45 -1.537112641009 -1.332496129975 2.771480976325 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 46 - 49 -1.537112641009 -1.332496129975 2.771480976325 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 -1.537112641009 -1.332496129975 2.771480976325 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 -0.704302964933 -2.352373605338 4.346437147936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 -0.704302964933 -2.352373605338 4.346437147936 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 -0.704302964933 -2.352373605338 4.346437147936 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 22 S 6 bf 61 - 61 -2.081495780349 -2.581272649921 0.540925657259 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 23 SP 3 bf 62 - 65 -2.081495780349 -2.581272649921 0.540925657259 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 24 SP 1 bf 66 - 69 -2.081495780349 -2.581272649921 0.540925657259 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 25 D 1 bf 70 - 75 -2.081495780349 -2.581272649921 0.540925657259 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -1.819844064379 -4.619065896455 0.450522642902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -1.819844064379 -4.619065896455 0.450522642902 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -1.819844064379 -4.619065896455 0.450522642902 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -3.935538640684 -1.471463245553 -1.335282270923 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 C9 Shell 30 SP 3 bf 82 - 85 -3.935538640684 -1.471463245553 -1.335282270923 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 C9 Shell 31 SP 1 bf 86 - 89 -3.935538640684 -1.471463245553 -1.335282270923 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -3.935538640684 -1.471463245553 -1.335282270923 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -5.832059991161 -2.152846495153 -0.842517600430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -5.832059991161 -2.152846495153 -0.842517600430 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -5.832059991161 -2.152846495153 -0.842517600430 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 -3.562749897830 -2.215108018474 -3.235100115683 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 -3.562749897830 -2.215108018474 -3.235100115683 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 -3.562749897830 -2.215108018474 -3.235100115683 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -3.934947923133 1.471049346928 -1.336195712941 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 40 SP 3 bf 107 - 110 -3.934947923133 1.471049346928 -1.336195712941 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 41 SP 1 bf 111 - 114 -3.934947923133 1.471049346928 -1.336195712941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -3.934947923133 1.471049346928 -1.336195712941 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -3.560922711445 2.213326331426 -3.236316124244 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -3.560922711445 2.213326331426 -3.236316124244 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -3.560922711445 2.213326331426 -3.236316124244 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -5.831402898285 2.153571595286 -0.844802662276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -5.831402898285 2.153571595286 -0.844802662276 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -5.831402898285 2.153571595286 -0.844802662276 0.1100000000D+01 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 131 - 131 3.396200248259 2.161859527020 -0.158012999972 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 O15 Shell 50 SP 3 bf 132 - 135 3.396200248259 2.161859527020 -0.158012999972 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 O15 Shell 51 SP 1 bf 136 - 139 3.396200248259 2.161859527020 -0.158012999972 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 140 - 145 3.396200248259 2.161859527020 -0.158012999972 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 4.890530542496 -0.000342611459 0.391665972594 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 147 - 150 4.890530542496 -0.000342611459 0.391665972594 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 151 - 154 4.890530542496 -0.000342611459 0.391665972594 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 4.890530542496 -0.000342611459 0.391665972594 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 6.606347085034 -0.000227816239 -0.797668404837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 6.606347085034 -0.000227816239 -0.797668404837 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 6.606347085034 -0.000227816239 -0.797668404837 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 5.399100972455 -0.000634153086 2.395126665799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 5.399100972455 -0.000634153086 2.395126665799 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 5.399100972455 -0.000634153086 2.395126665799 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.396290414273 -2.162039640919 -0.158896720615 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 64 SP 3 bf 172 - 175 3.396290414273 -2.162039640919 -0.158896720615 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 65 SP 1 bf 176 - 179 3.396290414273 -2.162039640919 -0.158896720615 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.396290414273 -2.162039640919 -0.158896720615 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 67 S 6 bf 186 - 186 1.425358819324 1.307732297705 -1.679338559758 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 C20 Shell 68 SP 3 bf 187 - 190 1.425358819324 1.307732297705 -1.679338559758 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 C20 Shell 69 SP 1 bf 191 - 194 1.425358819324 1.307732297705 -1.679338559758 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 70 D 1 bf 195 - 200 1.425358819324 1.307732297705 -1.679338559758 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 0.844009625020 2.539155402055 -3.201867231675 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 0.844009625020 2.539155402055 -3.201867231675 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 0.844009625020 2.539155402055 -3.201867231675 0.1100000000D+01 0.1000000000D+01 Atom C22 Shell 74 S 6 bf 206 - 206 1.425460914941 -1.307449420230 -1.679756718829 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 C22 Shell 75 SP 3 bf 207 - 210 1.425460914941 -1.307449420230 -1.679756718829 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 C22 Shell 76 SP 1 bf 211 - 214 1.425460914941 -1.307449420230 -1.679756718829 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 77 D 1 bf 215 - 220 1.425460914941 -1.307449420230 -1.679756718829 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 0.843340831077 -2.538673341274 -3.202125949556 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 0.843340831077 -2.538673341274 -3.202125949556 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 0.843340831077 -2.538673341274 -3.202125949556 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2923731023 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\endo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -500.508383878 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.22D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.87D-13 1.13D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16866 -19.16863 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10233 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60759 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50016 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45281 -0.45079 -0.43964 -0.40882 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37930 -0.36246 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32860 -0.32225 -0.31697 -0.27482 -0.19686 Alpha occ. eigenvalues -- -0.19094 Alpha virt. eigenvalues -- -0.00519 0.01463 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11973 0.13047 0.13363 0.14443 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17139 0.17501 0.17940 0.19729 Alpha virt. eigenvalues -- 0.20329 0.21187 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32650 0.37445 0.43295 Alpha virt. eigenvalues -- 0.46834 0.47945 0.48360 0.50197 0.52861 Alpha virt. eigenvalues -- 0.53151 0.54532 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61713 0.64312 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71909 0.73181 0.73721 Alpha virt. eigenvalues -- 0.75663 0.79308 0.80002 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83240 0.83401 0.84294 0.84680 0.86690 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90383 Alpha virt. eigenvalues -- 0.93422 0.93753 0.96259 0.97252 1.00715 Alpha virt. eigenvalues -- 1.03543 1.05397 1.10862 1.10924 1.12781 Alpha virt. eigenvalues -- 1.13934 1.17504 1.18897 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29165 1.29973 1.35119 1.35530 1.39203 Alpha virt. eigenvalues -- 1.41890 1.43946 1.46726 1.52510 1.53455 Alpha virt. eigenvalues -- 1.58714 1.61230 1.63174 1.67228 1.69163 Alpha virt. eigenvalues -- 1.69285 1.72604 1.75015 1.82863 1.84220 Alpha virt. eigenvalues -- 1.84839 1.87497 1.87890 1.89313 1.89466 Alpha virt. eigenvalues -- 1.92897 1.92924 1.94403 1.94936 1.96438 Alpha virt. eigenvalues -- 1.97911 2.00677 2.00978 2.04421 2.04461 Alpha virt. eigenvalues -- 2.05550 2.08380 2.10160 2.14053 2.17035 Alpha virt. eigenvalues -- 2.17828 2.24473 2.24962 2.26374 2.27698 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33739 2.36659 2.37548 Alpha virt. eigenvalues -- 2.38345 2.41932 2.42923 2.45241 2.45488 Alpha virt. eigenvalues -- 2.47736 2.48477 2.49922 2.53076 2.54298 Alpha virt. eigenvalues -- 2.55450 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62671 2.65634 2.70684 2.73183 Alpha virt. eigenvalues -- 2.74073 2.74484 2.76870 2.77475 2.77826 Alpha virt. eigenvalues -- 2.78806 2.85036 2.86852 2.89117 2.92681 Alpha virt. eigenvalues -- 2.96295 2.98243 3.05994 3.08748 3.13860 Alpha virt. eigenvalues -- 3.23251 3.24278 3.25492 3.27216 3.28326 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41620 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64620 3.76095 4.06086 4.19339 Alpha virt. eigenvalues -- 4.25313 4.38480 4.40769 4.48633 4.50535 Alpha virt. eigenvalues -- 4.58256 4.69347 4.78009 5.04302 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16866 -19.16863 -10.28695 -10.23783 -10.23722 1 1 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00033 3 2PX -0.00001 0.00007 -0.00004 -0.00010 -0.00005 4 2PY 0.00000 0.00001 0.00002 0.00005 -0.00003 5 2PZ 0.00000 -0.00003 -0.00004 0.00013 0.00014 6 3S 0.00068 -0.00065 0.00061 0.00019 0.00044 7 3PX 0.00007 -0.00009 0.00005 0.00014 0.00042 8 3PY -0.00021 0.00022 0.00014 -0.00019 -0.00129 9 3PZ -0.00018 0.00026 -0.00014 -0.00014 0.00061 10 4XX -0.00003 0.00008 -0.00003 -0.00016 -0.00016 11 4YY -0.00001 0.00005 0.00000 -0.00014 -0.00015 12 4ZZ -0.00001 0.00004 0.00001 -0.00017 -0.00014 13 4XY -0.00002 0.00000 0.00002 -0.00004 -0.00009 14 4XZ 0.00000 -0.00002 0.00002 -0.00004 -0.00002 15 4YZ 0.00000 -0.00001 0.00001 -0.00006 -0.00001 16 2 H 1S -0.00002 0.00004 -0.00004 0.00007 0.00000 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0.00567 -0.01274 -0.02908 -0.01657 61 7 C 1S -0.00019 -0.02972 -0.00246 0.01658 -0.02389 62 2S -0.47050 -0.54988 0.17615 0.11541 -0.47242 63 2PX -0.08971 0.02034 0.14665 0.04574 -0.09210 64 2PY -0.21430 -0.10390 -0.11945 -0.37579 0.00446 65 2PZ -0.05751 0.02076 -0.05562 -0.04683 0.00302 66 3S 0.37586 2.11102 -0.46532 -1.64193 0.96590 67 3PX 0.51306 -0.33700 -0.19421 -0.44406 0.72530 68 3PY 0.34355 0.56736 0.48031 1.74414 -0.00990 69 3PZ 0.23626 -0.18203 0.02494 0.09388 0.58435 70 4XX 0.05117 -0.01557 -0.09094 -0.05581 -0.04557 71 4YY -0.05402 -0.03362 0.06425 0.11895 0.00271 72 4ZZ -0.03923 -0.01487 0.01697 -0.03400 -0.03240 73 4XY -0.05040 0.03345 -0.06760 -0.00233 0.00522 74 4XZ -0.07755 -0.03642 -0.02620 -0.07744 0.03307 75 4YZ 0.02791 0.00766 -0.00842 -0.06526 0.02755 76 8 H 1S -0.00274 -0.08989 0.06829 0.53437 -0.08027 77 2S 0.13631 0.03265 0.28048 0.84688 -0.26505 78 3PX 0.03728 -0.01552 -0.00767 -0.02574 0.01462 79 3PY 0.00908 -0.00320 0.01865 0.01572 -0.00282 80 3PZ -0.00538 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to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818163 0.376925 0.559847 -0.037074 0.515937 -0.048276 2 H 0.376925 0.643510 -0.047149 -0.008519 -0.048272 -0.007616 3 C 0.559847 -0.047149 4.967529 0.372387 -0.045028 0.005744 4 H -0.037074 -0.008519 0.372387 0.641153 0.007073 -0.000153 5 C 0.515937 -0.048272 -0.045028 0.007073 4.818118 0.376926 6 H -0.048276 -0.007616 0.005744 -0.000153 0.376926 0.643523 7 C -0.045043 0.005745 -0.024129 0.000183 0.559884 -0.047154 8 H 0.007073 -0.000153 0.000183 -0.000004 -0.037076 -0.008519 9 C -0.028521 -0.000059 -0.037166 0.005275 -0.029269 0.005447 10 H 0.001870 -0.000002 0.002361 -0.000116 -0.005959 -0.000057 11 H 0.000901 0.000016 0.001762 -0.000169 0.003702 -0.000195 12 C -0.029262 0.005447 0.370075 -0.051644 -0.028532 -0.000059 13 H 0.003701 -0.000195 -0.037327 -0.001708 0.000902 0.000016 14 H -0.005951 -0.000057 -0.035065 -0.000866 0.001867 -0.000001 15 O 0.001435 0.000502 -0.020563 0.000674 0.002491 -0.000014 16 C 0.002104 0.000110 0.001018 -0.000071 0.002103 0.000110 17 H 0.000171 0.000002 -0.000104 0.000000 0.000171 0.000002 18 H -0.000030 0.000091 0.000221 0.000004 -0.000029 0.000092 19 O 0.002491 -0.000014 -0.000026 -0.000014 0.001430 0.000500 20 C -0.014409 -0.000076 0.112028 -0.008902 -0.027199 0.000268 21 H -0.000233 -0.000106 -0.024691 -0.000277 0.001155 0.000012 22 C -0.027211 0.000268 -0.006202 0.001024 -0.014365 -0.000074 23 H 0.001155 0.000012 0.001523 -0.000047 -0.000235 -0.000106 7 8 9 10 11 12 1 C -0.045043 0.007073 -0.028521 0.001870 0.000901 -0.029262 2 H 0.005745 -0.000153 -0.000059 -0.000002 0.000016 0.005447 3 C -0.024129 0.000183 -0.037166 0.002361 0.001762 0.370075 4 H 0.000183 -0.000004 0.005275 -0.000116 -0.000169 -0.051644 5 C 0.559884 -0.037076 -0.029269 -0.005959 0.003702 -0.028532 6 H -0.047154 -0.008519 0.005447 -0.000057 -0.000195 -0.000059 7 C 4.967478 0.372390 0.370089 -0.035085 -0.037304 -0.037162 8 H 0.372390 0.641149 -0.051643 -0.000860 -0.001715 0.005274 9 C 0.370089 -0.051643 4.967695 0.378324 0.365193 0.332934 10 H -0.035085 -0.000860 0.378324 0.635977 -0.043608 -0.035261 11 H -0.037304 -0.001715 0.365193 -0.043608 0.660542 -0.029227 12 C -0.037162 0.005274 0.332934 -0.035261 -0.029227 4.967764 13 H 0.001758 -0.000169 -0.029228 0.004891 -0.012931 0.365174 14 H 0.002364 -0.000116 -0.035250 -0.012371 0.004887 0.378312 15 O -0.000027 -0.000014 0.000182 -0.000001 -0.000005 0.000340 16 C 0.001017 -0.000071 0.000009 0.000000 -0.000011 0.000009 17 H -0.000104 0.000000 0.000003 0.000000 0.000001 0.000003 18 H 0.000221 0.000004 -0.000003 0.000000 -0.000001 -0.000003 19 O -0.020547 0.000675 0.000340 -0.000026 0.000146 0.000182 20 C -0.006185 0.001022 -0.008327 0.000406 0.000505 -0.016325 21 H 0.001523 -0.000047 0.000206 0.000013 -0.000487 -0.002772 22 C 0.111967 -0.008893 -0.016294 0.002052 -0.005761 -0.008333 23 H -0.024662 -0.000275 -0.002761 -0.000262 0.007388 0.000206 13 14 15 16 17 18 1 C 0.003701 -0.005951 0.001435 0.002104 0.000171 -0.000030 2 H -0.000195 -0.000057 0.000502 0.000110 0.000002 0.000091 3 C -0.037327 -0.035065 -0.020563 0.001018 -0.000104 0.000221 4 H -0.001708 -0.000866 0.000674 -0.000071 0.000000 0.000004 5 C 0.000902 0.001867 0.002491 0.002103 0.000171 -0.000029 6 H 0.000016 -0.000001 -0.000014 0.000110 0.000002 0.000092 7 C 0.001758 0.002364 -0.000027 0.001017 -0.000104 0.000221 8 H -0.000169 -0.000116 -0.000014 -0.000071 0.000000 0.000004 9 C -0.029228 -0.035250 0.000182 0.000009 0.000003 -0.000003 10 H 0.004891 -0.012371 -0.000001 0.000000 0.000000 0.000000 11 H -0.012931 0.004887 -0.000005 -0.000011 0.000001 -0.000001 12 C 0.365174 0.378312 0.000340 0.000009 0.000003 -0.000003 13 H 0.660589 -0.043609 0.000147 -0.000011 0.000001 -0.000001 14 H -0.043609 0.635974 -0.000026 0.000000 0.000000 0.000000 15 O 0.000147 -0.000026 8.217439 0.265478 -0.049997 -0.033598 16 C -0.000011 0.000000 0.265478 4.533681 0.354438 0.379876 17 H 0.000001 0.000000 -0.049997 0.354438 0.717128 -0.069587 18 H -0.000001 0.000000 -0.033598 0.379876 -0.069587 0.635374 19 O -0.000005 -0.000001 -0.045911 0.265509 -0.050020 -0.033597 20 C -0.005768 0.002054 0.229467 -0.060602 0.004740 0.004918 21 H 0.007401 -0.000262 -0.033543 0.005297 0.000720 -0.000319 22 C 0.000505 0.000407 -0.041709 -0.060609 0.004741 0.004917 23 H -0.000489 0.000013 0.002105 0.005299 0.000719 -0.000319 19 20 21 22 23 1 C 0.002491 -0.014409 -0.000233 -0.027211 0.001155 2 H -0.000014 -0.000076 -0.000106 0.000268 0.000012 3 C -0.000026 0.112028 -0.024691 -0.006202 0.001523 4 H -0.000014 -0.008902 -0.000277 0.001024 -0.000047 5 C 0.001430 -0.027199 0.001155 -0.014365 -0.000235 6 H 0.000500 0.000268 0.000012 -0.000074 -0.000106 7 C -0.020547 -0.006185 0.001523 0.111967 -0.024662 8 H 0.000675 0.001022 -0.000047 -0.008893 -0.000275 9 C 0.000340 -0.008327 0.000206 -0.016294 -0.002761 10 H -0.000026 0.000406 0.000013 0.002052 -0.000262 11 H 0.000146 0.000505 -0.000487 -0.005761 0.007388 12 C 0.000182 -0.016325 -0.002772 -0.008333 0.000206 13 H -0.000005 -0.005768 0.007401 0.000505 -0.000489 14 H -0.000001 0.002054 -0.000262 0.000407 0.000013 15 O -0.045911 0.229467 -0.033543 -0.041709 0.002105 16 C 0.265509 -0.060602 0.005297 -0.060609 0.005299 17 H -0.050020 0.004740 0.000720 0.004741 0.000719 18 H -0.033597 0.004918 -0.000319 0.004917 -0.000319 19 O 8.217295 -0.041721 0.002104 0.229520 -0.033547 20 C -0.041721 4.863977 0.375785 0.509216 -0.044835 21 H 0.002104 0.375785 0.596184 -0.044837 -0.000350 22 C 0.229520 0.509216 -0.044837 4.863874 0.375796 23 H -0.033547 -0.044835 -0.000350 0.375796 0.596149 Mulliken charges: 1 1 C -0.055765 2 H 0.079590 3 C -0.117228 4 H 0.081791 5 C -0.055797 6 H 0.079585 7 C -0.117218 8 H 0.081785 9 C -0.187175 10 H 0.107709 11 H 0.086371 12 C -0.187142 13 H 0.086356 14 H 0.107694 15 O -0.494854 16 C 0.305317 17 H 0.086972 18 H 0.111767 19 O -0.494762 20 C 0.129963 21 H 0.117522 22 C 0.129998 23 H 0.117522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023825 3 C -0.035437 5 C 0.023788 7 C -0.035433 9 C 0.006905 12 C 0.006909 15 O -0.494854 16 C 0.504056 19 O -0.494762 20 C 0.247485 22 C 0.247520 APT charges: 1 1 C -0.070080 2 H 0.009623 3 C 0.094629 4 H -0.021804 5 C -0.069961 6 H 0.009607 7 C 0.094538 8 H -0.021803 9 C 0.091089 10 H -0.050458 11 H -0.044345 12 C 0.091083 13 H -0.044361 14 H -0.050445 15 O -0.645845 16 C 0.807147 17 H -0.126128 18 H -0.050791 19 O -0.645972 20 C 0.310101 21 H 0.011956 22 C 0.310246 23 H 0.011972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060456 3 C 0.072825 5 C -0.060354 7 C 0.072735 9 C -0.003714 12 C -0.003723 15 O -0.645845 16 C 0.630228 19 O -0.645972 20 C 0.322057 22 C 0.322218 Electronic spatial extent (au): = 1484.5083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1342 Y= -0.0004 Z= -1.0827 Tot= 1.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4494 YY= -66.3476 ZZ= -62.1802 XY= -0.0010 XZ= 2.8306 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5430 YY= -2.3552 ZZ= 1.8122 XY= -0.0010 XZ= 2.8306 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8797 YYY= 0.0007 ZZZ= -0.9519 XYY= -4.1252 XXY= -0.0035 XXZ= 0.4484 XZZ= 10.9224 YZZ= -0.0017 YYZ= -2.7881 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8345 YYYY= -453.9162 ZZZZ= -375.2886 XXXY= -0.0132 XXXZ= 18.8824 YYYX= -0.0016 YYYZ= 0.0004 ZZZX= 10.4168 ZZZY= 0.0062 XXYY= -281.2513 XXZZ= -254.8884 YYZZ= -134.6205 XXYZ= -0.0056 YYXZ= 1.2656 ZZXY= 0.0011 N-N= 6.492923731023D+02 E-N=-2.463741462186D+03 KE= 4.958947724238D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168657 29.026290 2 O -19.168634 29.026361 3 O -10.286946 15.888969 4 O -10.237826 15.881347 5 O -10.237222 15.892869 6 O -10.186001 15.882231 7 O -10.185832 15.888493 8 O -10.185290 15.891867 9 O -10.185272 15.886153 10 O -10.169311 15.876961 11 O -10.168819 15.886701 12 O -1.102325 2.293185 13 O -1.006624 2.786097 14 O -0.831092 1.397117 15 O -0.761216 1.736987 16 O -0.736251 1.479453 17 O -0.730188 1.516976 18 O -0.641483 1.873022 19 O -0.607592 1.687388 20 O -0.606645 1.521779 21 O -0.585230 1.409147 22 O -0.528299 1.343748 23 O -0.500156 1.235742 24 O -0.494168 0.985893 25 O -0.470213 1.375224 26 O -0.452811 1.138994 27 O -0.450786 1.552666 28 O -0.439643 1.444967 29 O -0.408825 1.373791 30 O -0.396873 1.221343 31 O -0.388217 1.326905 32 O -0.379302 1.735190 33 O -0.362462 1.611174 34 O -0.351014 2.006934 35 O -0.345857 1.369662 36 O -0.328603 2.072586 37 O -0.322253 1.466958 38 O -0.316972 1.375543 39 O -0.274819 1.485754 40 O -0.196860 1.364862 41 O -0.190941 1.730055 42 V -0.005195 1.487600 43 V 0.014630 1.606538 44 V 0.080988 0.916302 45 V 0.108336 1.696276 46 V 0.112369 1.189458 47 V 0.119732 0.933953 48 V 0.130475 1.026738 49 V 0.133627 1.176618 50 V 0.144432 1.764400 51 V 0.154332 1.482184 52 V 0.169340 1.329839 53 V 0.171390 1.174579 54 V 0.175006 1.491897 55 V 0.179404 1.648045 56 V 0.197287 1.279508 57 V 0.203287 1.209709 58 V 0.211868 2.231939 59 V 0.242205 1.370702 60 V 0.242295 1.417370 61 V 0.247979 1.298537 62 V 0.304661 1.654481 63 V 0.315371 1.455472 64 V 0.326502 1.785974 65 V 0.374446 2.399227 66 V 0.432946 1.965920 67 V 0.468336 1.801666 68 V 0.479451 1.845934 69 V 0.483599 1.697057 70 V 0.501970 1.973236 71 V 0.528605 2.055005 72 V 0.531508 2.123238 73 V 0.545319 2.658218 74 V 0.568186 2.009529 75 V 0.571705 2.111213 76 V 0.574406 1.878534 77 V 0.579847 2.302163 78 V 0.604812 2.032079 79 V 0.617126 1.909345 80 V 0.643116 2.544355 81 V 0.649920 2.596728 82 V 0.678483 2.400206 83 V 0.685245 2.202163 84 V 0.719088 2.403508 85 V 0.731808 2.492672 86 V 0.737210 2.069703 87 V 0.756628 2.595025 88 V 0.793085 2.648134 89 V 0.800016 2.447407 90 V 0.812039 2.574690 91 V 0.825484 2.484879 92 V 0.832397 2.418580 93 V 0.834008 2.608124 94 V 0.842938 2.338905 95 V 0.846803 2.592536 96 V 0.866900 2.402454 97 V 0.868541 2.574864 98 V 0.878260 2.663545 99 V 0.883184 2.364524 100 V 0.885873 2.455858 101 V 0.903833 2.566496 102 V 0.934218 2.494687 103 V 0.937535 2.627643 104 V 0.962594 2.425602 105 V 0.972517 2.800317 106 V 1.007153 2.574479 107 V 1.035429 2.338663 108 V 1.053974 2.686013 109 V 1.108615 2.438753 110 V 1.109237 2.615444 111 V 1.127808 2.504043 112 V 1.139339 2.850119 113 V 1.175042 2.704079 114 V 1.188968 2.358145 115 V 1.243604 2.394468 116 V 1.268578 2.650763 117 V 1.291655 2.452766 118 V 1.299734 2.986360 119 V 1.351192 2.490886 120 V 1.355299 2.457214 121 V 1.392031 2.506900 122 V 1.418899 2.577488 123 V 1.439457 2.598866 124 V 1.467262 2.603692 125 V 1.525095 2.817897 126 V 1.534548 2.746220 127 V 1.587139 2.711175 128 V 1.612299 2.746557 129 V 1.631740 2.760256 130 V 1.672283 2.689931 131 V 1.691626 2.728305 132 V 1.692852 2.837388 133 V 1.726041 3.018124 134 V 1.750155 2.893361 135 V 1.828627 3.038911 136 V 1.842203 3.113417 137 V 1.848387 3.109090 138 V 1.874969 3.087999 139 V 1.878901 3.123824 140 V 1.893126 3.191493 141 V 1.894663 3.092027 142 V 1.928968 3.060731 143 V 1.929239 3.273760 144 V 1.944034 3.356973 145 V 1.949362 3.788576 146 V 1.964375 3.320832 147 V 1.979113 3.229081 148 V 2.006773 3.315957 149 V 2.009779 3.273736 150 V 2.044206 3.267528 151 V 2.044613 3.197035 152 V 2.055502 3.261105 153 V 2.083798 3.244500 154 V 2.101600 3.397238 155 V 2.140530 3.307175 156 V 2.170348 3.340987 157 V 2.178281 3.509408 158 V 2.244727 3.494191 159 V 2.249617 3.395970 160 V 2.263740 3.201214 161 V 2.276978 3.444374 162 V 2.299889 3.590051 163 V 2.320195 3.622364 164 V 2.337386 3.579479 165 V 2.366588 3.509929 166 V 2.375482 3.514871 167 V 2.383452 3.645282 168 V 2.419317 3.546138 169 V 2.429225 3.603219 170 V 2.452410 3.675917 171 V 2.454879 3.503508 172 V 2.477357 3.674546 173 V 2.484772 3.736731 174 V 2.499216 3.522416 175 V 2.530757 3.789708 176 V 2.542985 3.702077 177 V 2.554496 3.743852 178 V 2.555994 3.726672 179 V 2.584074 3.741598 180 V 2.591352 3.878037 181 V 2.595241 3.655180 182 V 2.613087 3.790450 183 V 2.626711 3.924513 184 V 2.656340 3.980244 185 V 2.706843 3.819918 186 V 2.731831 4.060877 187 V 2.740727 3.977459 188 V 2.744838 4.004486 189 V 2.768701 3.983913 190 V 2.774752 3.824337 191 V 2.778263 4.075454 192 V 2.788059 4.224840 193 V 2.850363 4.226799 194 V 2.868524 4.589872 195 V 2.891166 4.105132 196 V 2.926806 4.213333 197 V 2.962949 4.313965 198 V 2.982427 4.343032 199 V 3.059942 4.618506 200 V 3.087477 4.566708 201 V 3.138597 4.927184 202 V 3.232511 4.930042 203 V 3.242780 5.004757 204 V 3.254924 4.780678 205 V 3.272158 5.058968 206 V 3.283262 5.042644 207 V 3.332035 5.049420 208 V 3.357357 5.092861 209 V 3.408571 5.023640 210 V 3.416200 5.059532 211 V 3.468050 5.253459 212 V 3.543188 5.190228 213 V 3.646196 5.823412 214 V 3.760954 5.663622 215 V 4.060858 10.844896 216 V 4.193392 10.096276 217 V 4.253130 10.755378 218 V 4.384803 10.037639 219 V 4.407688 10.112845 220 V 4.486325 10.199722 221 V 4.505351 9.840036 222 V 4.582561 10.331162 223 V 4.693474 10.338356 224 V 4.780090 10.414913 225 V 5.043017 11.564064 Total kinetic energy from orbitals= 4.958947724238D+02 Exact polarizability: 114.280 -0.001 96.971 -1.762 0.000 95.987 Approx polarizability: 164.581 -0.007 178.090 -17.141 0.008 168.037 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -523.0681 -5.8757 -4.8291 -4.5627 -0.0006 0.0003 Low frequencies --- 0.0008 66.2039 109.7277 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1708669 6.5701642 5.5583296 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -523.0681 66.1940 109.7270 Red. masses -- 7.0506 3.4198 2.2787 Frc consts -- 1.1366 0.0088 0.0162 IR Inten -- 0.5178 0.3249 1.3436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 -0.07 0.00 0.02 2 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 -0.10 0.00 0.03 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 -0.03 0.00 0.01 4 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 -0.03 0.00 0.02 5 6 0.01 0.06 0.03 0.08 0.09 0.01 -0.07 0.00 0.02 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 -0.10 0.00 0.03 7 6 0.28 0.09 -0.21 0.12 0.04 0.03 -0.03 0.00 0.01 8 1 0.13 0.06 -0.10 0.21 0.05 0.05 -0.03 0.00 0.02 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 0.02 0.00 -0.04 10 1 0.06 -0.02 0.15 0.01 0.00 0.33 0.01 0.00 -0.08 11 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 0.06 0.00 -0.03 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 0.02 0.00 -0.04 13 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 0.06 0.00 -0.03 14 1 0.06 0.02 0.15 -0.01 0.00 -0.33 0.01 0.00 -0.08 15 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 -0.01 0.08 16 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 0.13 0.00 -0.24 17 1 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.13 0.00 -0.62 18 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 0.56 0.00 -0.35 19 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 0.01 0.08 20 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 0.06 21 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 0.06 22 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 0.06 23 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 0.06 4 5 6 A A A Frequencies -- 131.9900 162.5527 167.2004 Red. masses -- 4.3932 2.6097 4.6814 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0197 0.0414 1.0381 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.38 0.00 -0.21 3 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 1 0.31 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 5 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 6 1 -0.13 -0.04 0.07 -0.10 0.10 0.07 0.37 0.00 -0.21 7 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 8 1 -0.31 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 9 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 10 1 -0.20 0.19 0.12 0.09 -0.18 -0.39 -0.05 -0.01 0.14 11 1 -0.22 -0.16 0.12 0.41 0.13 -0.09 -0.18 0.00 0.01 12 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.04 13 1 0.22 -0.16 -0.12 -0.40 0.13 0.09 -0.19 0.00 0.02 14 1 0.20 0.19 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.15 15 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.15 -0.02 0.20 16 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 17 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.25 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 -0.07 19 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.19 20 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 21 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.08 22 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 23 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.08 7 8 9 A A A Frequencies -- 233.0326 265.3267 391.5632 Red. masses -- 4.1757 4.0959 3.2645 Frc consts -- 0.1336 0.1699 0.2949 IR Inten -- 0.0764 0.7657 3.5921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 2 1 -0.08 -0.03 0.06 0.01 0.01 0.09 -0.33 -0.02 0.16 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 4 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 5 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 6 1 0.08 -0.03 -0.06 0.01 -0.01 0.09 -0.33 0.02 0.16 7 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 8 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 10 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.06 0.02 0.30 11 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.18 -0.01 0.06 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 13 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.18 0.01 0.06 14 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.06 -0.02 0.30 15 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 16 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.04 0.00 -0.01 17 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 18 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.02 19 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 20 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.10 0.00 -0.17 21 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 22 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.10 0.00 -0.17 23 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 10 11 12 A A A Frequencies -- 527.8829 548.8460 582.5982 Red. masses -- 3.2738 5.4729 3.7754 Frc consts -- 0.5375 0.9713 0.7550 IR Inten -- 2.8731 0.0041 1.3004 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.03 2 1 0.52 -0.08 -0.20 0.04 0.02 0.32 -0.27 -0.01 0.09 3 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.03 4 1 0.04 0.00 -0.02 -0.09 0.07 -0.10 0.04 -0.03 0.02 5 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 6 1 -0.52 -0.08 0.20 -0.04 0.02 -0.32 0.27 -0.01 -0.09 7 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.03 8 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 9 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 10 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.07 0.02 -0.15 11 1 -0.14 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 12 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 13 1 0.14 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 14 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.07 0.02 0.16 15 8 -0.03 0.01 0.05 -0.02 -0.01 0.00 -0.04 0.01 0.09 16 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 17 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 18 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 19 8 0.03 0.01 -0.05 0.02 -0.01 0.00 0.04 0.01 -0.09 20 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 21 1 0.05 0.05 -0.03 0.00 -0.04 -0.03 0.36 -0.06 -0.34 22 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 23 1 -0.05 0.05 0.03 0.00 -0.04 0.03 -0.36 -0.06 0.34 13 14 15 A A A Frequencies -- 596.8612 701.2267 744.3392 Red. masses -- 5.4455 1.1727 6.5361 Frc consts -- 1.1430 0.3398 2.1336 IR Inten -- 2.3481 18.3950 1.4499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 1 -0.03 -0.21 -0.08 0.37 -0.03 -0.18 -0.20 0.05 0.09 3 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 4 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 5 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 6 1 -0.03 0.21 -0.08 0.37 0.03 -0.18 -0.20 -0.05 0.09 7 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 8 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 9 6 0.13 -0.05 0.13 0.00 -0.01 0.00 0.00 0.01 -0.01 10 1 0.09 0.10 0.21 0.00 0.00 0.01 0.01 0.03 0.06 11 1 -0.09 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.03 -0.01 12 6 0.13 0.05 0.13 0.00 0.01 0.00 0.00 -0.01 -0.01 13 1 -0.09 -0.04 0.05 0.00 0.02 0.00 -0.06 0.03 -0.01 14 1 0.09 -0.10 0.21 0.00 0.00 0.01 0.01 -0.03 0.06 15 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 16 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 17 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 18 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 19 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 20 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 21 1 -0.21 -0.01 0.16 -0.26 0.07 0.20 -0.01 -0.27 -0.13 22 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 23 1 -0.21 0.01 0.16 -0.26 -0.07 0.21 -0.01 0.27 -0.13 16 17 18 A A A Frequencies -- 777.7664 816.5405 817.6073 Red. masses -- 1.1463 1.5046 1.6580 Frc consts -- 0.4086 0.5911 0.6530 IR Inten -- 15.5473 26.6851 0.3173 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.01 -0.01 -0.05 0.07 -0.04 -0.07 2 1 -0.28 0.08 0.09 -0.20 0.05 0.02 -0.22 -0.01 0.06 3 6 0.01 -0.04 -0.01 0.02 0.02 -0.02 0.03 0.06 -0.01 4 1 -0.12 -0.02 0.04 -0.12 0.04 0.07 -0.48 0.14 0.29 5 6 0.04 0.00 -0.02 -0.01 -0.01 0.05 -0.07 -0.04 0.07 6 1 -0.28 -0.08 0.09 0.20 0.05 -0.02 0.22 -0.01 -0.06 7 6 0.01 0.04 -0.01 -0.02 0.02 0.02 -0.03 0.06 0.01 8 1 -0.12 0.02 0.04 0.12 0.04 -0.07 0.48 0.14 -0.29 9 6 0.02 0.02 -0.03 -0.05 -0.01 -0.01 -0.05 -0.02 0.01 10 1 0.05 0.11 0.21 -0.09 0.01 -0.15 -0.08 -0.02 -0.11 11 1 -0.20 -0.11 -0.02 0.09 0.01 0.01 0.08 -0.03 0.04 12 6 0.02 -0.02 -0.03 0.05 -0.01 0.01 0.04 -0.02 -0.01 13 1 -0.20 0.11 -0.02 -0.09 0.02 -0.01 -0.08 -0.03 -0.04 14 1 0.05 -0.11 0.20 0.10 0.01 0.15 0.08 -0.02 0.11 15 8 0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.03 -0.04 -0.02 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 19 8 0.00 0.01 0.00 0.02 0.01 0.01 0.03 -0.04 0.02 20 6 0.01 -0.02 0.00 0.11 -0.06 0.02 -0.06 0.06 -0.02 21 1 -0.37 0.18 0.33 -0.38 0.20 0.44 0.13 -0.04 -0.19 22 6 0.01 0.02 0.00 -0.11 -0.06 -0.02 0.06 0.06 0.02 23 1 -0.37 -0.18 0.33 0.37 0.20 -0.43 -0.13 -0.04 0.19 19 20 21 A A A Frequencies -- 833.5490 845.7741 866.0636 Red. masses -- 1.7083 1.8829 3.8520 Frc consts -- 0.6993 0.7936 1.7023 IR Inten -- 1.0427 1.4224 11.2151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.05 -0.01 -0.02 0.04 -0.01 -0.03 2 1 -0.13 0.02 -0.01 0.26 0.02 -0.20 -0.15 0.01 0.05 3 6 0.00 -0.06 -0.05 -0.07 -0.08 -0.02 -0.01 0.03 0.00 4 1 -0.12 -0.05 -0.11 -0.26 -0.06 -0.03 -0.22 0.06 0.12 5 6 -0.01 0.00 -0.06 -0.05 0.01 -0.02 -0.04 -0.01 0.03 6 1 -0.13 -0.02 -0.01 0.26 -0.02 -0.20 0.15 0.01 -0.05 7 6 0.00 0.06 -0.05 -0.07 0.08 -0.02 0.01 0.03 0.00 8 1 -0.12 0.05 -0.11 -0.26 0.06 -0.03 0.22 0.06 -0.12 9 6 0.00 0.10 0.12 0.12 0.10 0.04 -0.01 0.00 0.01 10 1 0.02 -0.22 -0.24 0.11 0.30 0.28 -0.03 -0.01 -0.05 11 1 0.34 0.40 0.06 -0.14 -0.10 0.07 0.03 0.00 0.01 12 6 0.00 -0.10 0.12 0.12 -0.10 0.04 0.01 -0.01 -0.01 13 1 0.34 -0.40 0.06 -0.14 0.10 0.07 -0.03 0.00 -0.01 14 1 0.02 0.22 -0.24 0.11 -0.30 0.28 0.03 -0.01 0.05 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 0.13 0.10 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.00 17 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 -0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.15 0.13 -0.10 20 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.20 0.10 21 1 -0.13 0.07 0.12 0.17 -0.10 -0.16 0.31 -0.38 -0.15 22 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.20 -0.10 23 1 -0.13 -0.07 0.12 0.17 0.10 -0.16 -0.31 -0.38 0.15 22 23 24 A A A Frequencies -- 923.1202 959.7949 960.8204 Red. masses -- 2.1409 1.2920 1.7755 Frc consts -- 1.0749 0.7012 0.9657 IR Inten -- 0.7694 0.1623 0.7510 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 2 1 -0.09 -0.23 0.24 -0.32 0.10 0.14 -0.53 0.12 0.32 3 6 0.08 0.13 0.03 -0.07 0.00 0.01 -0.01 -0.10 0.00 4 1 0.25 0.12 0.08 0.40 -0.08 -0.36 0.02 -0.10 -0.09 5 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.13 0.04 -0.03 6 1 0.09 -0.23 -0.24 -0.31 -0.09 0.13 0.54 0.12 -0.32 7 6 -0.08 0.13 -0.03 -0.07 0.00 0.01 0.01 -0.10 0.00 8 1 -0.25 0.12 -0.08 0.40 0.08 -0.35 -0.03 -0.11 0.11 9 6 0.10 -0.04 0.10 0.02 0.04 0.01 0.07 0.04 0.01 10 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.09 0.07 0.12 11 1 0.22 -0.25 0.21 -0.01 -0.02 0.03 -0.09 0.05 -0.03 12 6 -0.10 -0.04 -0.10 0.02 -0.03 0.01 -0.07 0.04 -0.01 13 1 -0.22 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.05 0.02 14 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.00 -0.09 0.08 -0.12 15 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 16 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 17 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 20 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 21 1 -0.05 0.03 0.07 0.08 -0.16 -0.12 -0.04 0.01 0.00 22 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 23 1 0.05 0.03 -0.07 0.08 0.16 -0.12 0.04 0.01 0.00 25 26 27 A A A Frequencies -- 970.1399 1007.0500 1015.1721 Red. masses -- 3.5657 1.7362 5.8016 Frc consts -- 1.9773 1.0374 3.5227 IR Inten -- 62.0274 6.5491 2.2610 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.05 0.10 0.01 -0.04 -0.03 2 1 0.02 0.02 0.02 0.34 -0.04 -0.02 -0.09 -0.05 0.02 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 4 1 -0.07 -0.03 0.00 -0.50 0.01 0.25 0.12 -0.05 0.04 5 6 -0.02 0.02 -0.02 0.00 0.05 -0.10 0.01 0.04 -0.03 6 1 -0.02 0.02 -0.02 -0.34 -0.04 0.02 -0.08 0.05 0.02 7 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.01 8 1 0.07 -0.03 0.00 0.50 0.01 -0.25 0.12 0.05 0.04 9 6 0.03 0.01 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 10 1 0.02 0.03 0.02 0.05 0.04 0.05 -0.01 0.04 -0.02 11 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 12 6 -0.03 0.01 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.02 13 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 14 1 -0.02 0.03 -0.02 -0.05 0.04 -0.05 -0.01 -0.04 -0.02 15 8 0.06 -0.17 -0.02 0.00 0.02 0.00 0.00 0.18 0.07 16 6 0.00 0.35 0.00 0.00 -0.02 0.00 0.39 0.00 0.14 17 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.21 18 1 0.00 0.51 0.00 0.00 -0.05 0.00 0.31 0.00 0.16 19 8 -0.06 -0.17 0.02 0.00 0.02 0.00 0.00 -0.18 0.07 20 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 21 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.13 -0.13 22 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 23 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 28 29 30 A A A Frequencies -- 1022.4434 1044.4272 1068.8749 Red. masses -- 2.8218 2.0374 1.8667 Frc consts -- 1.7380 1.3094 1.2565 IR Inten -- 4.5552 5.0395 80.0234 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.06 0.01 -0.04 -0.01 2 1 0.18 0.10 0.07 0.06 0.02 0.05 -0.03 -0.10 0.05 3 6 0.04 0.13 -0.04 -0.08 -0.04 0.04 -0.04 0.00 0.01 4 1 -0.19 0.16 -0.33 0.12 -0.08 -0.08 0.14 -0.02 -0.06 5 6 0.01 -0.12 0.13 -0.04 0.02 -0.06 0.01 0.04 -0.01 6 1 0.18 -0.10 0.07 -0.06 0.02 -0.05 -0.03 0.10 0.06 7 6 0.04 -0.13 -0.04 0.08 -0.04 -0.04 -0.04 0.00 0.01 8 1 -0.19 -0.16 -0.33 -0.12 -0.08 0.08 0.14 0.03 -0.06 9 6 -0.03 0.15 -0.05 -0.09 0.01 0.15 0.01 0.01 0.01 10 1 -0.04 0.19 -0.05 -0.21 -0.05 -0.40 -0.05 0.15 -0.04 11 1 -0.18 0.31 -0.14 0.40 0.14 0.19 0.03 -0.06 0.04 12 6 -0.03 -0.15 -0.05 0.09 0.01 -0.15 0.01 -0.01 0.01 13 1 -0.18 -0.31 -0.14 -0.40 0.14 -0.19 0.03 0.06 0.04 14 1 -0.04 -0.19 -0.05 0.21 -0.05 0.40 -0.05 -0.15 -0.04 15 8 0.01 0.02 0.01 0.01 0.00 0.00 0.09 0.00 0.03 16 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 -0.01 17 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.12 18 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 19 8 0.01 -0.02 0.01 -0.01 0.00 0.00 0.09 0.00 0.02 20 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 21 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 22 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.05 -0.10 -0.04 23 1 -0.05 -0.10 0.04 0.00 -0.01 0.03 0.27 -0.52 0.15 31 32 33 A A A Frequencies -- 1077.9540 1107.4527 1157.9076 Red. masses -- 3.0378 1.7213 1.5083 Frc consts -- 2.0798 1.2438 1.1915 IR Inten -- 1.2371 4.9538 8.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 2 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 3 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 4 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 5 6 -0.01 0.00 -0.01 0.00 -0.10 0.04 0.00 0.00 0.00 6 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 7 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 8 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 9 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 10 1 0.00 -0.02 -0.04 0.09 -0.24 0.07 0.01 -0.01 0.01 11 1 0.02 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 12 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 13 1 -0.02 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 14 1 0.00 -0.03 0.04 0.09 0.24 0.07 0.01 0.01 0.01 15 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.02 -0.02 -0.04 16 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 17 1 0.00 0.30 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 18 1 0.00 0.01 0.00 0.03 0.00 0.00 0.71 0.00 0.01 19 8 0.12 0.05 0.09 0.01 0.00 0.00 0.02 0.02 -0.04 20 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 21 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.12 -0.06 22 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 23 1 -0.59 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.12 -0.06 34 35 36 A A A Frequencies -- 1181.5958 1185.4336 1196.5999 Red. masses -- 1.1236 1.1605 2.1795 Frc consts -- 0.9243 0.9608 1.8387 IR Inten -- 43.5559 0.0070 263.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 2 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.02 -0.17 0.10 3 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.00 0.00 0.00 4 1 0.23 -0.02 0.34 0.24 -0.05 0.49 -0.11 0.00 -0.15 5 6 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.02 0.17 0.10 7 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.00 0.00 0.00 8 1 0.23 0.02 0.34 -0.24 -0.05 -0.49 -0.11 0.00 -0.15 9 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 10 1 0.03 -0.01 0.04 0.04 -0.10 0.02 0.05 -0.12 0.04 11 1 -0.14 0.29 -0.14 0.02 -0.07 0.03 0.03 -0.08 0.03 12 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 13 1 -0.14 -0.29 -0.14 -0.02 -0.07 -0.03 0.03 0.08 0.03 14 1 0.03 0.01 0.04 -0.04 -0.10 -0.02 0.05 0.12 0.04 15 8 0.03 0.00 0.02 0.00 0.00 0.00 0.12 -0.03 0.09 16 6 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.12 0.00 -0.06 17 1 0.03 0.00 0.04 0.00 0.01 0.00 -0.03 0.00 0.06 18 1 -0.10 0.00 -0.01 0.00 -0.01 0.00 -0.18 0.00 -0.04 19 8 0.03 0.00 0.02 0.00 0.00 0.00 0.12 0.03 0.09 20 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.04 -0.07 21 1 0.01 -0.03 -0.05 0.03 0.00 -0.01 -0.38 -0.37 -0.22 22 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 0.04 -0.07 23 1 0.01 0.03 -0.05 -0.03 0.00 0.01 -0.38 0.38 -0.22 37 38 39 A A A Frequencies -- 1206.3170 1224.4360 1280.9833 Red. masses -- 1.0779 1.1058 1.0912 Frc consts -- 0.9242 0.9768 1.0549 IR Inten -- 0.3523 2.7688 3.4829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 1 0.00 0.01 0.00 -0.02 0.18 -0.09 0.01 0.02 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 1 0.00 0.00 0.00 -0.01 0.02 0.13 0.03 -0.01 0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 6 1 0.00 0.01 0.00 -0.02 -0.18 -0.09 -0.01 0.02 0.01 7 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 -0.02 0.13 -0.03 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 -0.01 -0.03 10 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.49 -0.15 11 1 0.00 0.00 0.00 0.14 -0.21 0.15 0.08 -0.42 0.14 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 13 1 0.00 0.00 0.00 0.14 0.21 0.15 -0.08 -0.42 -0.13 14 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.49 0.15 15 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 18 1 0.00 0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 19 8 0.02 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 20 6 0.02 0.00 0.03 0.01 0.00 -0.01 0.01 0.01 0.01 21 1 -0.03 -0.08 -0.02 -0.12 -0.07 -0.02 -0.01 -0.05 -0.03 22 6 -0.02 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.01 -0.01 23 1 0.03 -0.08 0.02 -0.12 0.07 -0.02 0.01 -0.05 0.03 40 41 42 A A A Frequencies -- 1300.8815 1315.7614 1359.3608 Red. masses -- 1.2560 1.9280 1.3331 Frc consts -- 1.2523 1.9666 1.4514 IR Inten -- 0.6177 8.6536 0.9237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 1 0.00 0.02 -0.01 -0.04 0.14 -0.12 -0.03 0.22 -0.12 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 1 0.01 0.00 -0.01 0.06 0.02 0.04 -0.16 -0.01 -0.28 5 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 6 1 0.00 0.02 0.01 -0.04 -0.14 -0.12 0.03 0.22 0.12 7 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 8 1 -0.01 0.00 0.01 0.06 -0.02 0.04 0.16 -0.01 0.28 9 6 0.00 0.00 0.00 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 0.02 -0.04 0.02 0.13 -0.27 0.13 0.13 -0.29 0.13 11 1 0.00 0.05 -0.01 0.23 -0.42 0.23 0.18 -0.37 0.17 12 6 0.00 0.00 0.00 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 0.00 0.05 0.01 0.23 0.42 0.23 -0.18 -0.37 -0.17 14 1 -0.02 -0.04 -0.02 0.13 0.27 0.13 -0.13 -0.29 -0.13 15 8 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.06 0.06 0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 21 1 -0.36 -0.46 -0.22 0.13 0.07 0.02 0.01 0.00 0.00 22 6 -0.06 0.06 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 23 1 0.36 -0.46 0.22 0.13 -0.07 0.02 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4392 1452.0564 1455.9516 Red. masses -- 1.5739 1.3486 2.7886 Frc consts -- 1.8083 1.6753 3.4829 IR Inten -- 2.6861 4.8778 55.3924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.08 0.05 2 1 -0.06 0.41 -0.26 0.00 -0.01 0.01 0.02 0.09 -0.06 3 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.06 0.06 -0.07 4 1 -0.16 0.05 -0.33 0.01 0.00 0.01 0.20 0.04 0.15 5 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.08 0.05 6 1 0.06 0.41 0.26 0.00 -0.01 -0.01 0.02 -0.09 -0.06 7 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.07 -0.06 -0.07 8 1 0.16 0.05 0.33 -0.01 0.00 -0.01 0.20 -0.04 0.15 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 -0.05 0.17 -0.08 0.01 -0.01 0.02 0.12 -0.24 0.04 11 1 -0.10 0.22 -0.07 0.01 0.00 0.00 0.01 -0.20 0.10 12 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 0.10 0.22 0.07 -0.01 0.00 0.00 0.01 0.20 0.10 14 1 0.05 0.17 0.08 -0.01 -0.01 -0.02 0.12 0.24 0.04 15 8 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.02 -0.03 -0.01 16 6 0.00 0.00 0.00 0.00 0.12 0.00 0.02 0.00 0.02 17 1 0.00 -0.03 0.00 0.00 -0.69 0.00 -0.05 0.00 -0.07 18 1 0.00 -0.04 0.00 0.00 -0.65 0.00 -0.01 0.00 0.03 19 8 0.00 0.00 0.00 0.04 -0.02 0.02 -0.02 0.03 -0.01 20 6 0.00 0.00 0.00 0.05 0.03 0.04 0.07 0.22 0.01 21 1 0.00 0.00 0.00 -0.11 -0.15 -0.05 -0.40 -0.16 -0.17 22 6 0.00 0.00 0.00 -0.05 0.03 -0.04 0.07 -0.22 0.01 23 1 0.00 0.00 0.00 0.10 -0.15 0.05 -0.40 0.16 -0.17 46 47 48 A A A Frequencies -- 1475.6005 1500.6855 1522.8902 Red. masses -- 1.8949 1.0932 1.1547 Frc consts -- 2.4310 1.4505 1.5778 IR Inten -- 13.3696 0.7424 8.9356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.03 -0.01 0.01 -0.02 0.00 0.02 -0.01 2 1 -0.07 0.25 -0.27 0.00 -0.05 0.01 0.00 -0.01 0.01 3 6 0.06 0.01 0.13 0.00 0.00 0.01 0.00 -0.01 0.01 4 1 -0.21 0.01 -0.47 -0.01 0.00 -0.02 -0.02 0.00 -0.02 5 6 -0.02 0.12 -0.03 0.01 0.01 0.02 0.00 -0.02 -0.01 6 1 -0.07 -0.25 -0.27 0.00 -0.05 -0.01 0.00 0.01 0.01 7 6 0.06 -0.01 0.13 0.00 0.00 -0.01 0.00 0.01 0.01 8 1 -0.21 -0.01 -0.47 0.01 0.00 0.02 -0.02 0.00 -0.02 9 6 -0.01 -0.02 -0.01 0.03 0.04 0.03 -0.04 -0.03 -0.04 10 1 -0.06 0.05 -0.08 -0.01 -0.24 -0.43 0.01 0.24 0.42 11 1 -0.12 0.08 -0.08 -0.45 -0.21 0.01 0.45 0.22 -0.02 12 6 -0.01 0.02 -0.01 -0.03 0.04 -0.03 -0.04 0.03 -0.04 13 1 -0.12 -0.08 -0.08 0.45 -0.21 -0.01 0.45 -0.22 -0.01 14 1 -0.06 -0.05 -0.08 0.01 -0.24 0.43 0.01 -0.24 0.42 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 17 1 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 18 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 21 1 -0.06 -0.03 -0.05 -0.02 -0.01 0.00 -0.07 -0.03 -0.04 22 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 23 1 -0.06 0.03 -0.05 0.02 -0.01 0.00 -0.07 0.03 -0.04 49 50 51 A A A Frequencies -- 1558.5180 1565.1509 1606.7205 Red. masses -- 1.1610 3.7014 3.9083 Frc consts -- 1.6615 5.3423 5.9445 IR Inten -- 11.4096 9.1875 1.7508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 -0.02 0.23 -0.11 -0.07 0.12 -0.22 2 1 0.00 0.04 -0.03 0.01 -0.20 0.16 -0.01 -0.45 0.09 3 6 -0.01 0.02 -0.02 0.04 -0.09 0.11 0.09 -0.09 0.22 4 1 0.01 0.02 0.00 -0.03 -0.10 0.01 -0.15 -0.11 -0.25 5 6 0.00 0.04 0.02 -0.02 -0.23 -0.11 0.07 0.12 0.22 6 1 0.00 -0.04 -0.03 0.01 0.20 0.16 0.01 -0.45 -0.09 7 6 -0.01 -0.02 -0.02 0.04 0.09 0.11 -0.09 -0.09 -0.22 8 1 0.01 -0.02 0.00 -0.03 0.10 0.01 0.15 -0.11 0.25 9 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.02 0.01 0.03 10 1 0.01 0.01 0.05 -0.06 0.00 -0.22 0.03 0.05 0.12 11 1 0.06 0.00 0.01 -0.27 0.02 -0.07 0.20 0.00 0.07 12 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 0.01 -0.03 13 1 0.06 0.00 0.01 -0.27 -0.02 -0.08 -0.20 0.00 -0.07 14 1 0.01 -0.01 0.05 -0.06 0.00 -0.22 -0.03 0.05 -0.12 15 8 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 16 6 -0.08 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 17 1 0.38 0.00 0.58 0.18 0.00 0.27 0.00 0.00 0.00 18 1 0.66 0.00 -0.20 0.34 0.00 -0.09 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 20 6 0.01 -0.02 0.00 0.01 0.18 0.02 -0.01 0.00 0.00 21 1 0.00 0.00 0.02 -0.13 -0.08 -0.17 0.02 -0.01 -0.02 22 6 0.01 0.02 0.00 0.01 -0.18 0.02 0.01 0.00 0.00 23 1 0.00 0.00 0.02 -0.13 0.08 -0.17 -0.02 -0.01 0.02 52 53 54 A A A Frequencies -- 2952.6062 3014.8065 3030.0740 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5055 5.6815 5.7371 IR Inten -- 202.8061 36.2546 74.7175 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 1 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 -0.02 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 10 1 0.01 0.00 0.00 0.52 0.17 -0.15 0.48 0.16 -0.14 11 1 0.00 0.00 0.00 -0.09 0.14 0.39 -0.10 0.16 0.42 12 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 13 1 0.00 0.00 0.00 0.09 0.14 -0.39 -0.10 -0.16 0.44 14 1 0.01 0.00 0.00 -0.51 0.17 0.15 0.48 -0.16 -0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.02 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.9504 3058.2073 3095.9692 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0812 6.1882 IR Inten -- 2.6090 52.0505 40.0097 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 1 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.38 -0.14 0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 11 1 -0.10 0.20 0.52 -0.09 0.19 0.48 0.00 0.00 0.00 12 6 -0.04 0.00 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.10 0.20 -0.51 -0.09 -0.19 0.48 0.00 0.00 0.00 14 1 0.39 -0.14 -0.09 -0.43 0.15 0.11 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.96 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 58 59 60 A A A Frequencies -- 3158.4329 3161.3370 3181.0556 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5056 IR Inten -- 16.7208 2.0154 26.5364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 1 -0.12 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 3 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 4 1 0.09 0.63 -0.03 -0.09 -0.66 0.03 0.04 0.30 -0.02 5 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 6 1 0.12 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 7 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 8 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 14 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8094 3234.7190 3254.3288 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7141 6.8813 IR Inten -- 22.7676 0.1558 7.2834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 21 1 0.00 0.00 0.00 0.21 -0.43 0.52 -0.21 0.43 -0.51 22 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 23 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 -0.21 -0.44 -0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 923.245121805.574341945.21301 X 0.99964 0.00001 0.02681 Y 0.00000 1.00000 -0.00005 Z -0.02681 0.00005 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) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95478 0.99954 0.92779 1 imaginary frequencies ignored. Zero-point vibrational energy 506376.1 (Joules/Mol) 121.02680 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.24 157.87 189.90 233.88 240.56 (Kelvin) 335.28 381.75 563.37 759.50 789.67 838.23 858.75 1008.91 1070.94 1119.03 1174.82 1176.35 1199.29 1216.88 1246.07 1328.16 1380.93 1382.40 1395.81 1448.92 1460.60 1471.07 1502.70 1537.87 1550.93 1593.38 1665.97 1700.05 1705.57 1721.64 1735.62 1761.69 1843.05 1871.68 1893.08 1955.81 2009.16 2089.18 2094.79 2123.06 2159.15 2191.10 2242.36 2251.90 2311.71 4248.14 4337.63 4359.60 4365.17 4400.07 4454.40 4544.27 4548.45 4576.82 4599.49 4654.03 4682.25 Zero-point correction= 0.192868 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157856 Sum of electronic and zero-point Energies= -500.315515 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350528 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.562 Vibrational 125.212 30.822 25.145 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.941 3.274 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.467 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.626 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.246312D-72 -72.608515 -167.187284 Total V=0 0.127244D+17 16.104639 37.082302 Vib (Bot) 0.518334D-86 -86.285390 -198.679453 Vib (Bot) 1 0.311730D+01 0.493778 1.136966 Vib (Bot) 2 0.186667D+01 0.271067 0.624154 Vib (Bot) 3 0.154378D+01 0.188584 0.434231 Vib (Bot) 4 0.124271D+01 0.094370 0.217294 Vib (Bot) 5 0.120639D+01 0.081487 0.187631 Vib (Bot) 6 0.844069D+00 -0.073622 -0.169521 Vib (Bot) 7 0.730114D+00 -0.136609 -0.314555 Vib (Bot) 8 0.457985D+00 -0.339149 -0.780919 Vib (Bot) 9 0.303560D+00 -0.517755 -1.192176 Vib (Bot) 10 0.286248D+00 -0.543257 -1.250895 Vib (Bot) 11 0.260875D+00 -0.583567 -1.343713 Vib (Bot) 12 0.250982D+00 -0.600357 -1.382373 Vib (V=0) 0.267771D+03 2.427763 5.590132 Vib (V=0) 1 0.365714D+01 0.563142 1.296682 Vib (V=0) 2 0.243247D+01 0.386048 0.888908 Vib (V=0) 3 0.212273D+01 0.326894 0.752702 Vib (V=0) 4 0.183952D+01 0.264706 0.609507 Vib (V=0) 5 0.180590D+01 0.256694 0.591059 Vib (V=0) 6 0.148105D+01 0.170569 0.392749 Vib (V=0) 7 0.138491D+01 0.141422 0.325635 Vib (V=0) 8 0.117805D+01 0.071163 0.163860 Vib (V=0) 9 0.108493D+01 0.035404 0.081520 Vib (V=0) 10 0.107614D+01 0.031869 0.073381 Vib (V=0) 11 0.106396D+01 0.026927 0.062002 Vib (V=0) 12 0.105946D+01 0.025083 0.057757 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644609D+06 5.809296 13.376399 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000131 0.000002517 0.000001216 2 1 0.000001433 -0.000000151 -0.000000186 3 6 0.000001028 -0.000004481 -0.000004861 4 1 -0.000000096 -0.000000232 0.000002155 5 6 -0.000000212 -0.000001281 0.000003261 6 1 0.000000964 -0.000000123 -0.000000421 7 6 -0.000009791 0.000003717 -0.000005499 8 1 0.000004443 0.000000713 0.000001614 9 6 0.000002414 -0.000002688 0.000002056 10 1 -0.000000662 0.000001759 -0.000003317 11 1 -0.000003387 -0.000002606 -0.000001086 12 6 -0.000001567 0.000000944 -0.000003095 13 1 -0.000001087 0.000000371 -0.000001065 14 1 0.000000464 0.000000656 -0.000001012 15 8 -0.000026206 0.000036356 -0.000007779 16 6 -0.000002260 -0.000053070 0.000017894 17 1 0.000004308 -0.000010909 0.000000630 18 1 -0.000001591 0.000002912 0.000003978 19 8 0.000004442 0.000040185 0.000005830 20 6 -0.000001862 -0.000013926 -0.000002890 21 1 0.000004031 0.000002224 -0.000000058 22 6 0.000030799 0.000000310 -0.000004155 23 1 -0.000005475 -0.000003200 -0.000003210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053070 RMS 0.000011159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038611 RMS 0.000005122 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 --- -0.03069 0.00063 0.00201 0.00348 0.00458 Eigenvalues --- 0.01306 0.01322 0.01421 0.01616 0.01933 Eigenvalues --- 0.02124 0.02344 0.02520 0.02918 0.02963 Eigenvalues --- 0.03461 0.03960 0.04147 0.04427 0.04586 Eigenvalues --- 0.04934 0.05190 0.05339 0.05378 0.07061 Eigenvalues --- 0.07243 0.08107 0.08282 0.08309 0.09002 Eigenvalues --- 0.09824 0.10302 0.10534 0.11527 0.11667 Eigenvalues --- 0.11768 0.13196 0.14208 0.18121 0.19394 Eigenvalues --- 0.24392 0.25447 0.26694 0.27825 0.28226 Eigenvalues --- 0.31134 0.31985 0.32367 0.32919 0.33150 Eigenvalues --- 0.33166 0.33536 0.34476 0.35340 0.35347 Eigenvalues --- 0.35768 0.35907 0.36977 0.36984 0.40510 Eigenvalues --- 0.42292 0.43281 0.44124 Eigenvectors required to have negative eigenvalues: R6 R11 D81 D79 D66 1 0.56962 0.56942 0.17249 -0.17241 -0.15238 D73 D5 D30 D11 D37 1 0.15228 -0.12041 0.12037 0.11465 -0.11460 Angle between quadratic step and forces= 79.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031103 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R2 2.61369 0.00000 0.00000 -0.00002 -0.00002 2.61367 R3 2.66570 0.00000 0.00000 0.00001 0.00001 2.66572 R4 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R5 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R6 4.34094 0.00000 0.00000 0.00063 0.00063 4.34157 R7 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R8 2.61365 0.00000 0.00000 0.00001 0.00001 2.61367 R9 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R10 2.86170 0.00000 0.00000 0.00002 0.00002 2.86172 R11 4.34198 -0.00001 0.00000 -0.00041 -0.00041 4.34157 R12 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R13 2.07395 0.00000 0.00000 0.00000 0.00000 2.07396 R14 2.94251 0.00000 0.00000 -0.00001 -0.00001 2.94251 R15 2.07396 0.00000 0.00000 -0.00001 -0.00001 2.07396 R16 2.07457 0.00000 0.00000 0.00001 0.00001 2.07458 R17 2.68520 -0.00003 0.00000 -0.00012 -0.00012 2.68508 R18 2.63214 0.00000 0.00000 -0.00006 -0.00006 2.63208 R19 2.08771 0.00000 0.00000 -0.00002 -0.00002 2.08770 R20 2.06700 0.00000 0.00000 0.00002 0.00002 2.06702 R21 2.68492 0.00004 0.00000 0.00016 0.00016 2.68508 R22 2.63202 0.00002 0.00000 0.00007 0.00007 2.63208 R23 2.04266 0.00000 0.00000 -0.00001 -0.00001 2.04265 R24 2.61518 0.00000 0.00000 -0.00001 -0.00001 2.61517 R25 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 A1 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A2 2.09085 0.00000 0.00000 -0.00001 -0.00001 2.09085 A3 2.06876 0.00000 0.00000 0.00004 0.00004 2.06879 A4 2.07651 0.00000 0.00000 0.00000 0.00000 2.07652 A5 2.10507 0.00000 0.00000 -0.00002 -0.00002 2.10505 A6 1.69937 0.00000 0.00000 -0.00008 -0.00008 1.69929 A7 2.02395 0.00000 0.00000 0.00005 0.00005 2.02401 A8 1.73704 0.00000 0.00000 0.00004 0.00004 1.73708 A9 1.64509 0.00000 0.00000 -0.00006 -0.00006 1.64503 A10 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A11 2.06881 0.00000 0.00000 -0.00001 -0.00001 2.06879 A12 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09656 A13 2.07654 0.00000 0.00000 -0.00002 -0.00002 2.07652 A14 2.10503 0.00000 0.00000 0.00003 0.00003 2.10506 A15 1.69923 0.00000 0.00000 0.00006 0.00006 1.69929 A16 2.02405 0.00000 0.00000 -0.00005 -0.00005 2.02401 A17 1.73702 0.00000 0.00000 0.00006 0.00006 1.73708 A18 1.64506 0.00000 0.00000 -0.00003 -0.00003 1.64503 A19 1.88512 0.00000 0.00000 0.00003 0.00003 1.88515 A20 1.92311 0.00000 0.00000 -0.00004 -0.00004 1.92307 A21 1.96914 0.00000 0.00000 0.00001 0.00001 1.96915 A22 1.83810 0.00000 0.00000 -0.00001 -0.00001 1.83810 A23 1.90572 0.00000 0.00000 0.00003 0.00003 1.90575 A24 1.93718 0.00000 0.00000 -0.00003 -0.00003 1.93715 A25 1.96914 0.00000 0.00000 0.00001 0.00001 1.96915 A26 1.92305 0.00000 0.00000 0.00002 0.00002 1.92307 A27 1.88517 0.00000 0.00000 -0.00002 -0.00002 1.88515 A28 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A29 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90575 A30 1.83809 0.00000 0.00000 0.00001 0.00001 1.83810 A31 1.84804 0.00002 0.00000 0.00014 0.00014 1.84818 A32 1.91847 -0.00001 0.00000 -0.00008 -0.00008 1.91839 A33 1.91288 0.00001 0.00000 0.00009 0.00009 1.91297 A34 1.87195 0.00000 0.00000 0.00004 0.00004 1.87199 A35 1.92832 0.00000 0.00000 -0.00002 -0.00002 1.92830 A36 1.91837 0.00001 0.00000 0.00002 0.00002 1.91839 A37 1.91301 0.00000 0.00000 -0.00004 -0.00004 1.91297 A38 1.84813 -0.00001 0.00000 0.00005 0.00005 1.84818 A39 1.78659 0.00000 0.00000 -0.00004 -0.00004 1.78655 A40 1.54511 0.00000 0.00000 -0.00006 -0.00006 1.54505 A41 1.86868 0.00000 0.00000 -0.00012 -0.00012 1.86856 A42 2.03564 0.00000 0.00000 0.00001 0.00001 2.03565 A43 1.90134 0.00000 0.00000 0.00006 0.00006 1.90140 A44 2.21773 0.00000 0.00000 0.00005 0.00005 2.21779 A45 1.78647 0.00000 0.00000 0.00008 0.00008 1.78655 A46 1.86843 0.00000 0.00000 0.00013 0.00013 1.86856 A47 1.54496 0.00000 0.00000 0.00009 0.00009 1.54505 A48 1.90141 0.00000 0.00000 -0.00001 -0.00001 1.90140 A49 2.03570 0.00000 0.00000 -0.00005 -0.00005 2.03565 A50 2.21789 0.00000 0.00000 -0.00010 -0.00010 2.21779 D1 -0.09434 0.00000 0.00000 0.00010 0.00010 -0.09424 D2 -2.80632 0.00000 0.00000 -0.00001 -0.00001 -2.80633 D3 1.74188 0.00000 0.00000 0.00011 0.00011 1.74199 D4 -2.98787 0.00000 0.00000 -0.00002 -0.00002 -2.98789 D5 0.58333 0.00000 0.00000 -0.00013 -0.00013 0.58320 D6 -1.15165 0.00000 0.00000 -0.00001 -0.00001 -1.15167 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 -2.89461 0.00000 0.00000 0.00013 0.00013 -2.89448 D9 2.89431 0.00000 0.00000 0.00017 0.00017 2.89449 D10 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D11 -0.55240 0.00000 0.00000 -0.00021 -0.00021 -0.55261 D12 -2.72821 0.00000 0.00000 -0.00022 -0.00022 -2.72843 D13 1.55577 0.00000 0.00000 -0.00023 -0.00023 1.55554 D14 3.00649 0.00000 0.00000 -0.00031 -0.00031 3.00617 D15 0.83068 0.00000 0.00000 -0.00032 -0.00032 0.83035 D16 -1.16853 0.00000 0.00000 -0.00033 -0.00033 -1.16886 D17 1.21305 0.00000 0.00000 -0.00034 -0.00034 1.21271 D18 -0.96276 0.00000 0.00000 -0.00035 -0.00035 -0.96311 D19 -2.96196 0.00000 0.00000 -0.00036 -0.00036 -2.96232 D20 -1.00210 0.00000 0.00000 -0.00026 -0.00026 -1.00236 D21 -3.04352 0.00000 0.00000 -0.00026 -0.00026 -3.04378 D22 0.99651 0.00000 0.00000 -0.00027 -0.00027 0.99624 D23 1.11203 0.00000 0.00000 -0.00027 -0.00027 1.11176 D24 -0.92940 0.00000 0.00000 -0.00026 -0.00026 -0.92966 D25 3.11063 0.00000 0.00000 -0.00027 -0.00027 3.11036 D26 -3.12502 0.00000 0.00000 -0.00022 -0.00022 -3.12524 D27 1.11674 0.00000 0.00000 -0.00021 -0.00021 1.11653 D28 -1.12642 0.00000 0.00000 -0.00022 -0.00022 -1.12664 D29 2.98780 0.00000 0.00000 0.00009 0.00009 2.98789 D30 -0.58318 0.00000 0.00000 -0.00002 -0.00002 -0.58320 D31 1.15168 0.00000 0.00000 -0.00001 -0.00001 1.15166 D32 0.09407 0.00000 0.00000 0.00017 0.00017 0.09424 D33 2.80628 0.00000 0.00000 0.00005 0.00005 2.80633 D34 -1.74205 0.00000 0.00000 0.00006 0.00006 -1.74199 D35 -1.55516 0.00000 0.00000 -0.00039 -0.00039 -1.55555 D36 2.72880 0.00000 0.00000 -0.00038 -0.00038 2.72842 D37 0.55293 0.00000 0.00000 -0.00032 -0.00032 0.55261 D38 1.16935 0.00000 0.00000 -0.00049 -0.00049 1.16885 D39 -0.82988 0.00000 0.00000 -0.00049 -0.00049 -0.83036 D40 -3.00575 0.00000 0.00000 -0.00042 -0.00042 -3.00618 D41 2.96276 0.00000 0.00000 -0.00045 -0.00045 2.96232 D42 0.96354 0.00000 0.00000 -0.00044 -0.00044 0.96310 D43 -1.21234 0.00000 0.00000 -0.00038 -0.00038 -1.21271 D44 1.00253 0.00000 0.00000 -0.00018 -0.00018 1.00236 D45 -0.99600 0.00000 0.00000 -0.00025 -0.00025 -0.99625 D46 3.04397 0.00000 0.00000 -0.00020 -0.00020 3.04377 D47 -1.11158 0.00000 0.00000 -0.00019 -0.00019 -1.11176 D48 -3.11011 0.00000 0.00000 -0.00026 -0.00026 -3.11037 D49 0.92986 0.00000 0.00000 -0.00021 -0.00021 0.92966 D50 3.12538 0.00000 0.00000 -0.00014 -0.00014 3.12524 D51 1.12685 0.00000 0.00000 -0.00021 -0.00021 1.12663 D52 -1.11637 0.00000 0.00000 -0.00017 -0.00017 -1.11653 D53 -0.00040 0.00000 0.00000 0.00041 0.00041 0.00001 D54 2.16768 0.00000 0.00000 0.00043 0.00043 2.16811 D55 -2.09678 0.00000 0.00000 0.00043 0.00043 -2.09635 D56 2.09589 0.00000 0.00000 0.00048 0.00048 2.09637 D57 -2.01922 0.00000 0.00000 0.00051 0.00051 -2.01871 D58 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00001 D59 -2.16857 0.00000 0.00000 0.00047 0.00047 -2.16810 D60 -0.00049 0.00000 0.00000 0.00050 0.00050 0.00001 D61 2.01823 0.00000 0.00000 0.00049 0.00049 2.01873 D62 1.78574 0.00000 0.00000 0.00075 0.00075 1.78650 D63 -2.37491 0.00000 0.00000 0.00074 0.00074 -2.37418 D64 -0.29936 0.00000 0.00000 0.00076 0.00076 -0.29860 D65 2.16055 0.00000 0.00000 -0.00062 -0.00062 2.15993 D66 -2.47123 0.00000 0.00000 -0.00071 -0.00071 -2.47194 D67 0.18599 0.00000 0.00000 -0.00048 -0.00048 0.18551 D68 0.29934 -0.00001 0.00000 -0.00074 -0.00074 0.29860 D69 -1.78582 0.00001 0.00000 -0.00067 -0.00067 -1.78650 D70 2.37482 0.00000 0.00000 -0.00064 -0.00064 2.37418 D71 -2.16020 0.00000 0.00000 0.00026 0.00026 -2.15993 D72 -0.18595 0.00001 0.00000 0.00044 0.00044 -0.18551 D73 2.47181 0.00000 0.00000 0.00013 0.00013 2.47194 D74 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D75 -1.92006 0.00000 0.00000 0.00013 0.00013 -1.91993 D76 1.76975 0.00000 0.00000 0.00046 0.00046 1.77021 D77 1.91974 0.00000 0.00000 0.00019 0.00019 1.91993 D78 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D79 -2.59342 0.00000 0.00000 0.00037 0.00037 -2.59305 D80 -1.77065 0.00000 0.00000 0.00044 0.00044 -1.77021 D81 2.59276 0.00000 0.00000 0.00029 0.00029 2.59305 D82 -0.00062 0.00000 0.00000 0.00062 0.00062 0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001373 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.992275D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5144 -DE/DX = 0.0 ! ! R6 R(3,20) 2.2971 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3831 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5143 -DE/DX = 0.0 ! ! R11 R(7,22) 2.2977 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0978 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0975 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0975 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0978 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4209 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1048 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0938 -DE/DX = 0.0 ! ! R21 R(16,19) 1.4208 -DE/DX = 0.0 ! ! R22 R(19,22) 1.3928 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0809 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3839 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1241 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7969 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.5311 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9755 -DE/DX = 0.0 ! ! A5 A(1,3,12) 120.6118 -DE/DX = 0.0 ! ! A6 A(1,3,20) 97.3665 -DE/DX = 0.0 ! ! A7 A(4,3,12) 115.9639 -DE/DX = 0.0 ! ! A8 A(4,3,20) 99.5249 -DE/DX = 0.0 ! ! A9 A(12,3,20) 94.2566 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.7964 -DE/DX = 0.0 ! ! A11 A(1,5,7) 118.5339 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1243 -DE/DX = 0.0 ! ! A13 A(5,7,8) 118.9769 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.6091 -DE/DX = 0.0 ! ! A15 A(5,7,22) 97.3587 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.9697 -DE/DX = 0.0 ! ! A17 A(8,7,22) 99.5239 -DE/DX = 0.0 ! ! A18 A(9,7,22) 94.2549 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.0093 -DE/DX = 0.0 ! ! A20 A(7,9,11) 110.1859 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8232 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3155 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1899 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9923 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8235 -DE/DX = 0.0 ! ! A26 A(3,12,13) 110.1825 -DE/DX = 0.0 ! ! A27 A(3,12,14) 108.0122 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9911 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1922 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3148 -DE/DX = 0.0 ! ! A31 A(16,15,20) 105.8851 -DE/DX = 0.0 ! ! A32 A(15,16,17) 109.9202 -DE/DX = 0.0 ! ! A33 A(15,16,18) 109.6 -DE/DX = 0.0 ! ! A34 A(15,16,19) 107.2548 -DE/DX = 0.0 ! ! A35 A(17,16,18) 110.4847 -DE/DX = 0.0 ! ! A36 A(17,16,19) 109.9146 -DE/DX = 0.0 ! ! A37 A(18,16,19) 109.6072 -DE/DX = 0.0 ! ! A38 A(16,19,22) 105.8903 -DE/DX = 0.0 ! ! A39 A(3,20,15) 102.3643 -DE/DX = 0.0 ! ! A40 A(3,20,21) 88.5284 -DE/DX = 0.0 ! ! A41 A(3,20,22) 107.0676 -DE/DX = 0.0 ! ! A42 A(15,20,21) 116.6334 -DE/DX = 0.0 ! ! A43 A(15,20,22) 108.939 -DE/DX = 0.0 ! ! A44 A(21,20,22) 127.0667 -DE/DX = 0.0 ! ! A45 A(7,22,19) 102.3571 -DE/DX = 0.0 ! ! A46 A(7,22,20) 107.0533 -DE/DX = 0.0 ! ! A47 A(7,22,23) 88.5196 -DE/DX = 0.0 ! ! A48 A(19,22,20) 108.943 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.637 -DE/DX = 0.0 ! ! A50 A(20,22,23) 127.0756 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.4054 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) -160.7903 -DE/DX = 0.0 ! ! D3 D(2,1,3,20) 99.8023 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -171.1926 -DE/DX = 0.0 ! ! D5 D(5,1,3,12) 33.4224 -DE/DX = 0.0 ! ! D6 D(5,1,3,20) -65.985 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.0029 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) -165.849 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) 165.832 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -0.0141 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) -31.6502 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -156.3149 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 89.1392 -DE/DX = 0.0 ! ! D14 D(4,3,12,9) 172.259 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) 47.5943 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -66.9516 -DE/DX = 0.0 ! ! D17 D(20,3,12,9) 69.5027 -DE/DX = 0.0 ! ! D18 D(20,3,12,13) -55.162 -DE/DX = 0.0 ! ! D19 D(20,3,12,14) -169.708 -DE/DX = 0.0 ! ! D20 D(1,3,20,15) -57.416 -DE/DX = 0.0 ! ! D21 D(1,3,20,21) -174.381 -DE/DX = 0.0 ! ! D22 D(1,3,20,22) 57.0957 -DE/DX = 0.0 ! ! D23 D(4,3,20,15) 63.7144 -DE/DX = 0.0 ! ! D24 D(4,3,20,21) -53.2505 -DE/DX = 0.0 ! ! D25 D(4,3,20,22) 178.2261 -DE/DX = 0.0 ! ! D26 D(12,3,20,15) -179.0506 -DE/DX = 0.0 ! ! D27 D(12,3,20,21) 63.9845 -DE/DX = 0.0 ! ! D28 D(12,3,20,22) -64.5389 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) 171.1882 -DE/DX = 0.0 ! ! D30 D(1,5,7,9) -33.4137 -DE/DX = 0.0 ! ! D31 D(1,5,7,22) 65.9862 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.3899 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 160.788 -DE/DX = 0.0 ! ! D34 D(6,5,7,22) -99.8121 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) -89.104 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) 156.349 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 31.6803 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 66.9986 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -47.5484 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -172.2171 -DE/DX = 0.0 ! ! D41 D(22,7,9,10) 169.7539 -DE/DX = 0.0 ! ! D42 D(22,7,9,11) 55.2069 -DE/DX = 0.0 ! ! D43 D(22,7,9,12) -69.4617 -DE/DX = 0.0 ! ! D44 D(5,7,22,19) 57.4408 -DE/DX = 0.0 ! ! D45 D(5,7,22,20) -57.0666 -DE/DX = 0.0 ! ! D46 D(5,7,22,23) 174.4068 -DE/DX = 0.0 ! ! D47 D(8,7,22,19) -63.6887 -DE/DX = 0.0 ! ! D48 D(8,7,22,20) -178.1961 -DE/DX = 0.0 ! ! D49 D(8,7,22,23) 53.2773 -DE/DX = 0.0 ! ! D50 D(9,7,22,19) 179.071 -DE/DX = 0.0 ! ! D51 D(9,7,22,20) 64.5635 -DE/DX = 0.0 ! ! D52 D(9,7,22,23) -63.963 -DE/DX = 0.0 ! ! D53 D(7,9,12,3) -0.0229 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 124.1989 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.1368 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.0855 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -115.6928 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0284 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -124.2499 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0281 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 115.6362 -DE/DX = 0.0 ! ! D62 D(20,15,16,17) 102.3155 -DE/DX = 0.0 ! ! D63 D(20,15,16,18) -136.0724 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) -17.1519 -DE/DX = 0.0 ! ! D65 D(16,15,20,3) 123.7905 -DE/DX = 0.0 ! ! D66 D(16,15,20,21) -141.5909 -DE/DX = 0.0 ! ! D67 D(16,15,20,22) 10.6563 -DE/DX = 0.0 ! ! D68 D(15,16,19,22) 17.151 -DE/DX = 0.0 ! ! D69 D(17,16,19,22) -102.32 -DE/DX = 0.0 ! ! D70 D(18,16,19,22) 136.0669 -DE/DX = 0.0 ! ! D71 D(16,19,22,7) -123.7701 -DE/DX = 0.0 ! ! D72 D(16,19,22,20) -10.6539 -DE/DX = 0.0 ! ! D73 D(16,19,22,23) 141.6244 -DE/DX = 0.0 ! ! D74 D(3,20,22,7) -0.0158 -DE/DX = 0.0 ! ! D75 D(3,20,22,19) -110.0111 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) 101.3993 -DE/DX = 0.0 ! ! D77 D(15,20,22,7) 109.9929 -DE/DX = 0.0 ! ! D78 D(15,20,22,19) -0.0024 -DE/DX = 0.0 ! ! D79 D(15,20,22,23) -148.592 -DE/DX = 0.0 ! ! D80 D(21,20,22,7) -101.4505 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) 148.5542 -DE/DX = 0.0 ! ! 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EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 16 minutes 3.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 18:21:09 2017.