Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7356. 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 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2 -exo-ts-b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40741 1.75926 0. C -2.40764 3.16721 0.00031 C -2.01752 3.82024 -1.1611 C -0.92693 3.2352 -2.02642 C -0.92662 1.69263 -2.02671 C -2.01697 1.10685 -1.16163 H -2.86914 1.2136 0.81761 H -2.8695 3.71237 0.81818 H -2.17205 4.89363 -1.26295 H 0.04655 3.60094 -1.6346 H 0.04701 1.32713 -1.63502 H -2.17123 0.03348 -1.26401 H -0.98908 1.3071 -3.06113 H -0.98956 3.62109 -3.06069 C -5.41179 2.46334 -1.12424 C -3.63022 1.76416 -2.40836 C -3.63038 3.16351 -2.40804 H -5.24547 2.46311 -0.03906 H -3.30277 1.04965 -3.13916 H -3.30308 3.87841 -3.13855 H -6.45734 2.46329 -1.45676 O -4.75716 3.6278 -1.69597 O -4.75687 1.29929 -1.69651 Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1418 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1422 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0444 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1461 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.889 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0428 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1473 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8891 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0039 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1243 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.5386 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5096 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 95.2466 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.0995 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8096 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6435 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 111.0931 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2085 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.4164 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3413 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8092 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2084 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.4166 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6434 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 111.0937 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3411 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0061 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1257 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.5257 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5111 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 95.2399 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.1069 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3558 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.714 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7133 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0665 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0661 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4976 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 107.8663 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 87.8362 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 101.9204 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7556 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2168 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5734 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.8583 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 87.8434 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 101.922 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7532 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2176 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5749 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1296 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1306 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0053 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.123 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.1144 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0033 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.4267 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.0513 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.0986 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.5381 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.0161 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 103.9366 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.4338 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0582 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 65.1067 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.5329 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.0249 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -103.9266 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.7152 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -86.8352 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 158.3144 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.6947 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 69.7548 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -45.0955 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -68.1235 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 171.3261 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 56.4757 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -57.2564 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 169.2719 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 57.671 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 63.9883 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -69.4834 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 178.9156 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -179.2744 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 47.2538 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.3471 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -119.6503 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 124.9693 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 119.6511 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0006 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -115.3797 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -124.9683 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 115.3812 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0008 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.7135 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 169.6831 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 68.1066 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 86.8366 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -69.7669 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -171.3434 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -158.3132 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) 45.0833 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -56.4932 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 57.2586 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -169.268 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -57.6702 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -63.9845 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 69.489 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -178.9133 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) 179.2768 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -47.2498 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 64.348 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.2303 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.6462 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.7454 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.2308 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6465 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.7454 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) -0.0019 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 103.5663 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -110.0101 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -103.5688 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0007 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.423 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 110.008 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.4238 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0002 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 108.4031 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.5285 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.1913 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -108.3949 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.5288 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.1905 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407407 1.759259 0.000000 2 6 0 -2.407644 3.167205 0.000311 3 6 0 -2.017518 3.820237 -1.161103 4 6 0 -0.926928 3.235195 -2.026422 5 6 0 -0.926620 1.692634 -2.026715 6 6 0 -2.016965 1.106846 -1.161633 7 1 0 -2.869135 1.213596 0.817614 8 1 0 -2.869501 3.712369 0.818179 9 1 0 -2.172049 4.893625 -1.262949 10 1 0 0.046554 3.600936 -1.634597 11 1 0 0.047006 1.327133 -1.635017 12 1 0 -2.171225 0.033478 -1.264009 13 1 0 -0.989082 1.307104 -3.061132 14 1 0 -0.989559 3.621088 -3.060693 15 6 0 -5.411787 2.463343 -1.124244 16 6 0 -3.630215 1.764159 -2.408360 17 6 0 -3.630381 3.163507 -2.408038 18 1 0 -5.245467 2.463106 -0.039058 19 1 0 -3.302770 1.049645 -3.139158 20 1 0 -3.303078 3.878414 -3.138545 21 1 0 -6.457338 2.463288 -1.456760 22 8 0 -4.757158 3.627804 -1.695971 23 8 0 -4.756871 1.299292 -1.696509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407946 0.000000 3 C 2.397458 1.388356 0.000000 4 C 2.911459 2.510934 1.510112 0.000000 5 C 2.510925 2.911465 2.542840 1.542561 0.000000 6 C 1.388337 2.397462 2.713391 2.542815 1.510088 7 H 1.086017 2.167382 3.381590 3.993441 3.477506 8 H 2.167392 1.086013 2.157561 3.477505 3.993437 9 H 3.387430 2.152175 1.089226 2.209889 3.518633 10 H 3.476436 2.980627 2.129010 1.111288 2.177715 11 H 2.980630 3.476416 3.271456 2.177716 1.111290 12 H 2.152167 3.387424 3.791274 3.518599 2.209878 13 H 3.403912 3.852886 3.314156 2.189069 1.105691 14 H 3.852862 3.403927 2.169056 1.105691 2.189065 15 C 3.284198 3.284040 3.655623 4.639358 4.639523 16 C 2.701015 3.043832 2.895496 3.101223 2.731336 17 C 3.044047 2.700971 2.141838 2.731195 3.101483 18 H 2.924297 2.924131 3.677016 4.816172 4.816311 19 H 3.340590 3.891218 3.638785 3.414592 2.701306 20 H 3.891466 3.340664 2.359306 2.701229 3.414872 21 H 4.361164 4.361029 4.651959 5.613002 5.613163 22 O 3.448059 2.934236 2.797989 3.864454 4.304335 23 O 2.934228 3.447777 3.761101 4.304071 3.864528 6 7 8 9 10 6 C 0.000000 7 H 2.157547 0.000000 8 H 3.381601 2.498773 0.000000 9 H 3.791307 4.284540 2.492569 0.000000 10 H 3.271436 4.495995 3.812073 2.594488 0.000000 11 H 2.128989 3.812108 4.495946 4.216931 2.273803 12 H 1.089218 2.492571 4.284546 4.860147 4.216946 13 H 2.169042 4.311382 4.936631 4.182823 2.892959 14 H 3.314122 4.936607 4.311399 2.499903 1.762863 15 C 3.655995 3.434787 3.434573 4.052334 5.598934 16 C 2.142187 3.359951 3.845096 3.637550 4.182235 17 C 2.895944 3.845319 3.359861 2.535995 3.782778 18 H 3.677342 2.818176 2.817930 4.105025 5.643216 19 H 2.359485 3.983838 4.789398 4.424350 4.471103 20 H 3.639211 4.789651 3.983871 2.414071 3.682240 21 H 4.652306 4.428285 4.428106 4.930294 6.605034 22 O 3.761569 3.963728 3.145052 2.910773 4.804179 23 O 2.798252 3.145108 3.963428 4.448428 5.326752 11 12 13 14 15 11 H 0.000000 12 H 2.594559 0.000000 13 H 1.762862 2.499847 0.000000 14 H 2.892965 4.182745 2.313984 0.000000 15 C 5.599132 4.052779 4.964750 4.964505 0.000000 16 C 3.782989 2.536424 2.758731 3.293446 2.304737 17 C 4.182464 3.637997 3.293816 2.758492 2.304726 18 H 5.643385 4.105431 5.346596 5.346396 1.097857 19 H 3.682450 2.414368 2.329276 3.459685 3.241354 20 H 4.471319 4.424761 3.460087 2.329087 3.241371 21 H 6.605234 4.930709 5.814860 5.814612 1.097153 22 O 5.326987 4.448912 4.631167 4.007158 1.453059 23 O 4.804351 2.911169 4.007305 4.630807 1.453072 16 17 18 19 20 16 C 0.000000 17 C 1.399348 0.000000 18 H 2.951467 2.951462 0.000000 19 H 1.073227 2.260592 3.922061 0.000000 20 H 2.260589 1.073247 3.922090 2.828769 0.000000 21 H 3.063813 3.063808 1.865076 3.844496 3.844521 22 O 2.291434 1.411466 2.083345 3.293165 2.063534 23 O 1.411449 2.291408 2.083347 2.063485 3.293152 21 22 23 21 H 0.000000 22 O 2.074592 0.000000 23 O 2.074597 2.328512 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 0.600406 -0.704337 1.452356 2 6 0 0.600169 0.703609 1.452667 3 6 0 0.990295 1.356641 0.291253 4 6 0 2.080885 0.771599 -0.574066 5 6 0 2.081193 -0.770962 -0.574359 6 6 0 0.990848 -1.356750 0.290723 7 1 0 0.138678 -1.250000 2.269970 8 1 0 0.138312 1.248773 2.270535 9 1 0 0.835764 2.430029 0.189407 10 1 0 3.054367 1.137340 -0.182241 11 1 0 3.054819 -1.136463 -0.182661 12 1 0 0.836588 -2.430118 0.188347 13 1 0 2.018731 -1.156492 -1.608776 14 1 0 2.018254 1.157492 -1.608337 15 6 0 -2.403974 -0.000253 0.328112 16 6 0 -0.622402 -0.699437 -0.956004 17 6 0 -0.622568 0.699911 -0.955682 18 1 0 -2.237654 -0.000490 1.413298 19 1 0 -0.294957 -1.413951 -1.686802 20 1 0 -0.295265 1.414818 -1.686189 21 1 0 -3.449525 -0.000308 -0.004404 22 8 0 -1.749345 1.164208 -0.243615 23 8 0 -1.749058 -1.164304 -0.244153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533624 1.0814495 0.9942974 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134602871143 -1.331003790593 2.744555018317 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 1.134602871143 -1.331003790593 2.744555018317 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 1.134602871143 -1.331003790593 2.744555018317 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134602871143 -1.331003790593 2.744555018317 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134155080808 1.329628559311 2.745142723144 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.134155080808 1.329628559311 2.745142723144 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.134155080808 1.329628559311 2.745142723144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134155080808 1.329628559311 2.745142723144 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.871386412801 2.563680174607 0.550388336245 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.871386412801 2.563680174607 0.550388336245 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.871386412801 2.563680174607 0.550388336245 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.871386412801 2.563680174607 0.550388336245 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.932302805000 1.458110960463 -1.084827591337 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.932302805000 1.458110960463 -1.084827591337 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.932302805000 1.458110960463 -1.084827591337 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.932302805000 1.458110960463 -1.084827591337 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.932884758742 -1.456906872823 -1.085381281094 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.932884758742 -1.456906872823 -1.085381281094 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.932884758742 -1.456906872823 -1.085381281094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.932884758742 -1.456906872823 -1.085381281094 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.872431287277 -2.563885706859 0.549386781395 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.872431287277 -2.563885706859 0.549386781395 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.872431287277 -2.563885706859 0.549386781395 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.872431287277 -2.563885706859 0.549386781395 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.262063374284 -2.362157396925 4.289621560730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.262063374284 -2.362157396925 4.289621560730 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.261371867199 2.359839241343 4.290689255995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.261371867199 2.359839241343 4.290689255995 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.579365200754 4.592089537138 0.357927288515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.579365200754 4.592089537138 0.357927288515 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.771917199714 2.149261234341 -0.344385649320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.771917199714 2.149261234341 -0.344385649320 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 5.772771235192 -2.147603715816 -0.345179334295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 5.772771235192 -2.147603715816 -0.345179334295 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.580922077025 -4.592257258471 0.355924178814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.580922077025 -4.592257258471 0.355924178814 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.814848664559 -2.185452985518 -3.040146118296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.814848664559 -2.185452985518 -3.040146118296 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.813947388061 2.187343050387 -3.039316528523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.813947388061 2.187343050387 -3.039316528523 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542852490591 -0.000477696521 0.620041751777 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542852490591 -0.000477696521 0.620041751777 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542852490591 -0.000477696521 0.620041751777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542852490591 -0.000477696521 0.620041751777 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176169361699 -1.321744067614 -1.806585811080 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 46 SP 3 bf 123 - 126 -1.176169361699 -1.321744067614 -1.806585811080 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 47 SP 1 bf 127 - 130 -1.176169361699 -1.321744067614 -1.806585811080 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176169361699 -1.321744067614 -1.806585811080 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.176482981935 1.322640416996 -1.805977319265 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.176482981935 1.322640416996 -1.805977319265 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.176482981935 1.322640416996 -1.805977319265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.176482981935 1.322640416996 -1.805977319265 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.228553240182 -0.000925570445 2.670746095019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.228553240182 -0.000925570445 2.670746095019 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.557388026055 -2.671979863113 -3.187593889540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.557388026055 -2.671979863113 -3.187593889540 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.557969911503 2.673618840100 -3.186435487421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.557969911503 2.673618840100 -3.186435487421 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.518657538559 -0.000581575942 -0.008322423026 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.518657538559 -0.000581575942 -0.008322423026 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305782900116 2.200034651146 -0.460365700999 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305782900116 2.200034651146 -0.460365700999 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305782900116 2.200034651146 -0.460365700999 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305782900116 2.200034651146 -0.460365700999 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305240672355 -2.200215326007 -0.461382373659 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305240672355 -2.200215326007 -0.461382373659 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305240672355 -2.200215326007 -0.461382373659 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305240672355 -2.200215326007 -0.461382373659 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6059079012 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.485111840 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.72D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64149 0.65226 0.65948 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06449 1.08626 1.12204 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19660 1.22467 1.23176 1.24549 1.29744 Alpha virt. eigenvalues -- 1.34490 1.37464 1.43125 1.44011 1.46357 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54389 1.58076 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65746 1.71052 1.72672 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85415 1.86719 1.89052 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97109 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01701 2.02783 2.02907 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17239 2.19875 2.24159 Alpha virt. eigenvalues -- 2.24887 2.28816 2.29746 2.31931 2.32811 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41056 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46222 2.51502 2.54841 2.59471 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68554 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75552 2.83976 2.85339 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13301 4.01601 4.11848 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42131 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00003 0.00000 -0.00006 -0.00014 -0.00016 2 2S 0.00008 -0.00003 -0.00013 -0.00024 -0.00048 3 2PX -0.00006 -0.00001 0.00009 0.00004 0.00000 4 2PY -0.00002 -0.00002 -0.00002 -0.00005 0.00004 5 2PZ -0.00003 -0.00001 -0.00001 0.00016 0.00016 6 3S -0.00085 0.00036 0.00131 -0.00005 0.00143 7 3PX 0.00006 -0.00002 -0.00006 -0.00006 -0.00032 8 3PY -0.00027 0.00009 -0.00025 0.00030 0.00161 9 3PZ 0.00029 -0.00009 -0.00036 -0.00015 0.00004 10 4XX 0.00008 -0.00001 -0.00011 -0.00013 -0.00018 11 4YY 0.00006 0.00001 -0.00006 -0.00012 -0.00015 12 4ZZ 0.00004 0.00000 -0.00004 -0.00011 -0.00011 13 4XY 0.00001 -0.00001 0.00002 -0.00006 -0.00008 14 4XZ 0.00002 0.00001 -0.00002 0.00006 0.00005 15 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00002 16 2 C 1S -0.00002 0.00001 -0.00006 -0.00014 0.00016 17 2S -0.00008 0.00003 -0.00013 -0.00024 0.00048 18 2PX 0.00004 -0.00005 0.00009 0.00004 0.00000 19 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 20 2PZ 0.00002 -0.00003 -0.00001 0.00016 -0.00016 21 3S 0.00088 -0.00028 0.00131 -0.00003 -0.00143 22 3PX -0.00006 0.00003 -0.00006 -0.00006 0.00032 23 3PY -0.00026 0.00011 0.00025 -0.00032 0.00161 24 3PZ -0.00028 0.00012 -0.00036 -0.00015 -0.00004 25 4XX -0.00006 0.00005 -0.00011 -0.00014 0.00018 26 4YY -0.00004 0.00004 -0.00006 -0.00013 0.00015 27 4ZZ -0.00003 0.00003 -0.00004 -0.00011 0.00011 28 4XY 0.00002 0.00000 -0.00002 0.00006 -0.00008 29 4XZ -0.00001 0.00002 -0.00002 0.00006 -0.00005 30 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 31 3 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00006 -0.00009 0.00017 -0.00048 0.00101 33 2PX 0.00002 -0.00007 -0.00002 0.00004 0.00003 34 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 35 2PZ -0.00001 0.00002 0.00000 -0.00005 0.00014 36 3S -0.00065 0.00069 -0.00123 0.00204 -0.00436 37 3PX -0.00003 0.00026 0.00029 -0.00112 0.00154 38 3PY 0.00029 -0.00023 0.00060 -0.00032 0.00116 39 3PZ 0.00006 -0.00033 -0.00042 -0.00013 -0.00011 40 4XX -0.00003 0.00003 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 43 4XY 0.00000 -0.00002 -0.00004 0.00010 -0.00017 44 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 45 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00004 47 2S -0.00008 0.00011 -0.00005 -0.00012 0.00011 48 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 49 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 50 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 51 3S 0.00065 -0.00076 0.00014 0.00027 0.00032 52 3PX -0.00035 0.00038 -0.00023 -0.00037 0.00039 53 3PY -0.00015 -0.00003 -0.00017 0.00004 -0.00019 54 3PZ 0.00006 -0.00011 0.00008 -0.00035 0.00053 55 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 56 4YY -0.00001 0.00003 -0.00003 -0.00006 0.00005 57 4ZZ -0.00001 0.00003 -0.00001 -0.00003 0.00003 58 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 59 4XZ -0.00001 0.00002 -0.00002 0.00002 -0.00001 60 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 61 5 C 1S 0.00003 0.00001 -0.00002 -0.00007 -0.00004 62 2S 0.00014 0.00003 -0.00005 -0.00012 -0.00011 63 2PX -0.00001 0.00000 0.00001 0.00013 0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 65 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 66 3S -0.00099 -0.00015 0.00014 0.00028 -0.00031 67 3PX 0.00051 0.00005 -0.00023 -0.00036 -0.00040 68 3PY -0.00009 0.00012 0.00017 -0.00004 -0.00019 69 3PZ -0.00012 -0.00004 0.00008 -0.00035 -0.00053 70 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 71 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 72 4ZZ 0.00002 0.00001 -0.00001 -0.00003 -0.00003 73 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 74 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00001 75 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 76 6 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 77 2S -0.00010 -0.00002 0.00017 -0.00047 -0.00102 78 2PX -0.00006 -0.00004 -0.00002 0.00005 -0.00003 79 2PY 0.00001 -0.00001 0.00004 -0.00005 -0.00009 80 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 81 3S 0.00094 0.00010 -0.00123 0.00198 0.00439 82 3PX 0.00019 0.00018 0.00029 -0.00109 -0.00155 83 3PY 0.00037 -0.00001 -0.00060 0.00030 0.00117 84 3PZ -0.00026 -0.00021 -0.00042 -0.00013 0.00011 85 4XX 0.00004 0.00001 0.00004 -0.00004 -0.00007 86 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 87 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 88 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 89 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 90 4YZ -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 91 7 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 92 2S -0.00003 0.00000 -0.00023 -0.00002 0.00006 93 8 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 94 2S 0.00003 -0.00002 -0.00023 -0.00002 -0.00006 95 9 H 1S -0.00001 0.00002 0.00001 -0.00011 0.00014 96 2S -0.00004 0.00002 -0.00016 -0.00016 0.00019 97 10 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 98 2S 0.00008 -0.00007 0.00008 0.00039 -0.00042 99 11 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 100 2S -0.00010 0.00000 0.00008 0.00039 0.00043 101 12 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 102 2S 0.00004 -0.00001 -0.00016 -0.00016 -0.00019 103 13 H 1S 0.00007 0.00001 -0.00002 -0.00005 -0.00005 104 2S -0.00003 0.00000 0.00006 -0.00037 -0.00027 105 14 H 1S -0.00004 0.00005 -0.00002 -0.00005 0.00005 106 2S 0.00002 -0.00002 0.00006 -0.00037 0.00026 107 15 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 108 2S 0.00010 0.00026 0.04856 -0.00063 0.00000 109 2PX 0.00006 0.00017 0.00075 0.00005 0.00000 110 2PY -0.00038 0.00014 0.00000 0.00000 0.00012 111 2PZ -0.00006 -0.00017 -0.00055 -0.00008 0.00000 112 3S -0.00095 -0.00256 -0.01419 0.00283 0.00002 113 3PX -0.00020 -0.00054 -0.00099 0.00136 0.00001 114 3PY 0.00101 -0.00038 0.00000 0.00000 0.00018 115 3PZ 0.00021 0.00055 0.00022 -0.00067 0.00000 116 4XX 0.00005 0.00013 -0.00869 0.00008 0.00000 117 4YY 0.00015 0.00040 -0.00878 -0.00001 0.00000 118 4ZZ 0.00004 0.00011 -0.00871 -0.00005 0.00000 119 4XY -0.00016 0.00006 0.00000 0.00000 0.00000 120 4XZ -0.00004 -0.00010 0.00003 -0.00022 0.00000 121 4YZ 0.00016 -0.00006 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00015 0.69745 0.70704 123 2S 0.00019 0.00016 -0.00042 0.03446 0.03604 124 2PX -0.00027 -0.00007 -0.00001 -0.00032 -0.00028 125 2PY -0.00013 -0.00008 -0.00014 -0.00022 0.00013 126 2PZ 0.00017 0.00005 0.00000 0.00053 0.00063 127 3S -0.00196 -0.00074 0.00097 -0.00792 -0.02107 128 3PX 0.00121 0.00005 -0.00072 -0.00015 0.00040 129 3PY 0.00066 0.00033 0.00052 0.00082 -0.00506 130 3PZ -0.00082 0.00004 0.00075 -0.00101 -0.00367 131 4XX 0.00014 0.00002 0.00007 -0.00630 -0.00609 132 4YY 0.00013 -0.00006 -0.00004 -0.00633 -0.00576 133 4ZZ 0.00006 -0.00001 -0.00006 -0.00629 -0.00605 134 4XY 0.00008 0.00006 -0.00004 0.00007 -0.00005 135 4XZ -0.00007 -0.00002 -0.00015 -0.00017 -0.00015 136 4YZ -0.00005 -0.00005 -0.00001 0.00011 0.00003 137 17 C 1S -0.00001 0.00000 -0.00015 0.70669 -0.69781 138 2S -0.00004 0.00025 -0.00042 0.03493 -0.03559 139 2PX 0.00015 -0.00023 -0.00001 -0.00032 0.00027 140 2PY -0.00004 0.00015 0.00014 0.00022 0.00013 141 2PZ -0.00010 0.00014 0.00000 0.00054 -0.00063 142 3S 0.00100 -0.00184 0.00097 -0.00820 0.02096 143 3PX -0.00088 0.00083 -0.00072 -0.00014 -0.00040 144 3PY 0.00028 -0.00068 -0.00052 -0.00075 -0.00507 145 3PZ 0.00065 -0.00051 0.00075 -0.00106 0.00366 146 4XX -0.00009 0.00011 0.00007 -0.00637 0.00601 147 4YY -0.00013 0.00004 -0.00004 -0.00641 0.00568 148 4ZZ -0.00005 0.00004 -0.00006 -0.00637 0.00596 149 4XY 0.00002 -0.00009 0.00004 -0.00007 -0.00005 150 4XZ 0.00005 -0.00006 -0.00015 -0.00017 0.00015 151 4YZ 0.00000 0.00007 0.00001 -0.00011 0.00003 152 18 H 1S 0.00005 0.00014 -0.00007 -0.00013 0.00000 153 2S 0.00001 0.00003 0.00284 -0.00028 0.00000 154 19 H 1S 0.00007 0.00010 0.00006 -0.00022 -0.00011 155 2S 0.00003 0.00015 0.00034 0.00161 0.00053 156 20 H 1S 0.00001 0.00012 0.00006 -0.00022 0.00011 157 2S 0.00007 0.00013 0.00034 0.00161 -0.00051 158 21 H 1S 0.00006 0.00016 -0.00019 -0.00008 0.00000 159 2S 0.00003 0.00008 0.00242 0.00011 0.00000 160 22 O 1S -0.41259 0.90292 -0.00008 -0.00004 0.00015 161 2S -0.01064 0.02342 -0.00008 0.00002 0.00046 162 2PX -0.00010 0.00022 0.00008 -0.00008 0.00005 163 2PY 0.00037 -0.00077 0.00000 -0.00003 -0.00004 164 2PZ 0.00005 -0.00008 -0.00006 0.00007 -0.00001 165 3S -0.00555 0.01178 0.00171 0.00049 -0.00428 166 3PX -0.00025 0.00030 -0.00059 0.00046 -0.00080 167 3PY 0.00007 -0.00039 0.00011 0.00059 0.00050 168 3PZ 0.00007 -0.00013 0.00043 -0.00024 0.00001 169 4XX 0.00342 -0.00744 -0.00019 -0.00020 0.00042 170 4YY 0.00340 -0.00753 -0.00051 -0.00005 0.00042 171 4ZZ 0.00342 -0.00744 -0.00007 -0.00009 0.00036 172 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 173 4XZ 0.00001 0.00004 0.00017 0.00028 -0.00034 174 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 175 23 O 1S 0.90291 0.41260 -0.00008 -0.00004 -0.00015 176 2S 0.02338 0.01075 -0.00008 0.00002 -0.00046 177 2PX 0.00022 0.00010 0.00008 -0.00008 -0.00005 178 2PY 0.00079 0.00034 0.00000 0.00003 -0.00004 179 2PZ -0.00009 -0.00002 -0.00006 0.00007 0.00001 180 3S 0.01190 0.00528 0.00171 0.00044 0.00429 181 3PX 0.00039 0.00006 -0.00059 0.00045 0.00080 182 3PY 0.00031 0.00025 -0.00011 -0.00060 0.00050 183 3PZ -0.00014 -0.00005 0.00043 -0.00024 -0.00002 184 4XX -0.00746 -0.00339 -0.00019 -0.00019 -0.00042 185 4YY -0.00750 -0.00347 -0.00051 -0.00004 -0.00042 186 4ZZ -0.00746 -0.00338 -0.00007 -0.00008 -0.00036 187 4XY 0.00001 0.00000 0.00017 -0.00008 -0.00015 188 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 189 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00536 0.01333 -0.00556 -0.00337 0.70741 2 2S -0.00001 0.00020 -0.00029 -0.00030 0.03530 3 2PX -0.00007 -0.00012 -0.00003 -0.00001 -0.00016 4 2PY -0.00002 0.00014 -0.00010 0.00001 -0.00010 5 2PZ 0.00015 0.00006 0.00002 0.00013 -0.00030 6 3S -0.00039 0.01047 -0.00109 -0.00292 -0.00842 7 3PX -0.00036 0.00241 -0.00011 -0.00078 0.00011 8 3PY -0.00055 -0.00004 0.00019 -0.00032 0.00065 9 3PZ 0.00048 -0.00558 0.00032 0.00119 0.00131 10 4XX -0.00016 -0.00023 0.00003 -0.00002 -0.00667 11 4YY -0.00008 -0.00029 0.00006 0.00000 -0.00674 12 4ZZ -0.00015 -0.00025 0.00006 0.00002 -0.00659 13 4XY 0.00002 0.00010 -0.00001 0.00003 0.00001 14 4XZ 0.00000 0.00000 -0.00005 -0.00003 -0.00012 15 4YZ -0.00007 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0.24869 116 4XX 0.01212 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 C 1S 1.99235 123 2S 0.70388 124 2PX 0.59065 125 2PY 0.75210 126 2PZ 0.65206 127 3S 0.49973 128 3PX 0.22995 129 3PY 0.17294 130 3PZ 0.28462 131 4XX -0.00429 132 4YY 0.00768 133 4ZZ -0.00639 134 4XY 0.01189 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70387 139 2PX 0.59063 140 2PY 0.75217 141 2PZ 0.65202 142 3S 0.49974 143 3PX 0.22991 144 3PY 0.17298 145 3PZ 0.28463 146 4XX -0.00429 147 4YY 0.00769 148 4ZZ -0.00639 149 4XY 0.01189 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53879 153 2S 0.31008 154 19 H 1S 0.53160 155 2S 0.30282 156 20 H 1S 0.53159 157 2S 0.30282 158 21 H 1S 0.53920 159 2S 0.31089 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91391 163 2PY 0.95080 164 2PZ 1.03259 165 3S 1.02314 166 3PX 0.50563 167 3PY 0.56734 168 3PZ 0.59994 169 4XX 0.00218 170 4YY -0.00149 171 4ZZ -0.00787 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91388 178 2PY 0.95086 179 2PZ 1.03254 180 3S 1.02313 181 3PX 0.50561 182 3PY 0.56740 183 3PZ 0.59990 184 4XX 0.00219 185 4YY -0.00149 186 4ZZ -0.00786 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882555 0.551370 -0.040472 -0.029303 -0.024938 0.528015 2 C 0.551370 4.882663 0.527987 -0.024934 -0.029303 -0.040484 3 C -0.040472 0.527987 5.034239 0.365884 -0.038505 -0.023548 4 C -0.029303 -0.024934 0.365884 5.086113 0.334343 -0.038509 5 C -0.024938 -0.029303 -0.038505 0.334343 5.086033 0.365920 6 C 0.528015 -0.040484 -0.023548 -0.038509 0.365920 5.034175 7 H 0.368950 -0.050673 0.005937 -0.000131 0.005176 -0.050519 8 H -0.050669 0.368953 -0.050518 0.005176 -0.000131 0.005937 9 H 0.006847 -0.036891 0.361978 -0.051165 0.005493 0.000279 10 H 0.002366 -0.006290 -0.033018 0.363282 -0.035434 0.002072 11 H -0.006291 0.002366 0.002073 -0.035442 0.363292 -0.033032 12 H -0.036893 0.006847 0.000278 0.005494 -0.051170 0.361983 13 H 0.004050 0.000771 0.002019 -0.030676 0.359016 -0.039158 14 H 0.000771 0.004050 -0.039166 0.359012 -0.030679 0.002020 15 C -0.000110 -0.000107 0.000364 -0.000034 -0.000034 0.000365 16 C -0.021689 -0.036094 -0.012648 -0.012991 -0.025133 0.159082 17 C -0.036067 -0.021722 0.159111 -0.025160 -0.012976 -0.012643 18 H -0.000763 -0.000764 0.001404 -0.000039 -0.000039 0.001402 19 H 0.000168 0.001387 0.002270 0.000142 -0.002550 -0.034837 20 H 0.001386 0.000171 -0.034852 -0.002551 0.000141 0.002269 21 H 0.000462 0.000462 -0.000134 0.000005 0.000005 -0.000134 22 O 0.002952 0.003097 -0.032985 0.000866 0.000257 -0.000165 23 O 0.003095 0.002957 -0.000167 0.000257 0.000865 -0.032968 7 8 9 10 11 12 1 C 0.368950 -0.050669 0.006847 0.002366 -0.006291 -0.036893 2 C -0.050673 0.368953 -0.036891 -0.006290 0.002366 0.006847 3 C 0.005937 -0.050518 0.361978 -0.033018 0.002073 0.000278 4 C -0.000131 0.005176 -0.051165 0.363282 -0.035442 0.005494 5 C 0.005176 -0.000131 0.005493 -0.035434 0.363292 -0.051170 6 C -0.050519 0.005937 0.000279 0.002072 -0.033032 0.361983 7 H 0.612715 -0.007235 -0.000140 0.000005 -0.000024 -0.007364 8 H -0.007235 0.612708 -0.007364 -0.000024 0.000005 -0.000140 9 H -0.000140 -0.007364 0.607343 -0.000899 -0.000119 -0.000004 10 H 0.000005 -0.000024 -0.000899 0.608927 -0.011027 -0.000119 11 H -0.000024 0.000005 -0.000119 -0.011027 0.608942 -0.000896 12 H -0.007364 -0.000140 -0.000004 -0.000119 -0.000896 0.607341 13 H -0.000175 0.000015 -0.000179 0.004905 -0.042685 -0.001367 14 H 0.000015 -0.000175 -0.001364 -0.042680 0.004905 -0.000179 15 C -0.000235 -0.000235 -0.000118 0.000001 0.000001 -0.000118 16 C 0.000658 0.000524 0.001639 0.000493 0.002910 -0.014486 17 C 0.000524 0.000657 -0.014500 0.002911 0.000493 0.001637 18 H 0.001128 0.001128 -0.000006 0.000002 0.000002 -0.000006 19 H -0.000176 0.000013 -0.000062 0.000025 -0.000344 -0.000544 20 H 0.000013 -0.000176 -0.000547 -0.000344 0.000025 -0.000062 21 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 22 O -0.000046 0.000095 0.001671 -0.000042 -0.000001 -0.000020 23 O 0.000093 -0.000046 -0.000020 -0.000001 -0.000042 0.001669 13 14 15 16 17 18 1 C 0.004050 0.000771 -0.000110 -0.021689 -0.036067 -0.000763 2 C 0.000771 0.004050 -0.000107 -0.036094 -0.021722 -0.000764 3 C 0.002019 -0.039166 0.000364 -0.012648 0.159111 0.001404 4 C -0.030676 0.359012 -0.000034 -0.012991 -0.025160 -0.000039 5 C 0.359016 -0.030679 -0.000034 -0.025133 -0.012976 -0.000039 6 C -0.039158 0.002020 0.000365 0.159082 -0.012643 0.001402 7 H -0.000175 0.000015 -0.000235 0.000658 0.000524 0.001128 8 H 0.000015 -0.000175 -0.000235 0.000524 0.000657 0.001128 9 H -0.000179 -0.001364 -0.000118 0.001639 -0.014500 -0.000006 10 H 0.004905 -0.042680 0.000001 0.000493 0.002911 0.000002 11 H -0.042685 0.004905 0.000001 0.002910 0.000493 0.000002 12 H -0.001367 -0.000179 -0.000118 -0.014486 0.001637 -0.000006 13 H 0.627270 -0.012257 -0.000011 -0.006429 0.000641 -0.000003 14 H -0.012257 0.627278 -0.000011 0.000641 -0.006429 -0.000003 15 C -0.000011 -0.000011 4.669252 -0.053339 -0.053336 0.361531 16 C -0.006429 0.000641 -0.053339 4.932000 0.471501 0.003751 17 C 0.000641 -0.006429 -0.053336 0.471501 4.932028 0.003748 18 H -0.000003 -0.000003 0.361531 0.003751 0.003748 0.626087 19 H 0.008629 -0.000587 0.005552 0.367981 -0.040675 -0.000344 20 H -0.000586 0.008633 0.005551 -0.040672 0.367985 -0.000345 21 H 0.000000 0.000000 0.355661 0.004158 0.004158 -0.059681 22 O -0.000005 0.000187 0.250641 -0.036304 0.226591 -0.044659 23 O 0.000187 -0.000005 0.250637 0.226597 -0.036305 -0.044658 19 20 21 22 23 1 C 0.000168 0.001386 0.000462 0.002952 0.003095 2 C 0.001387 0.000171 0.000462 0.003097 0.002957 3 C 0.002270 -0.034852 -0.000134 -0.032985 -0.000167 4 C 0.000142 -0.002551 0.000005 0.000866 0.000257 5 C -0.002550 0.000141 0.000005 0.000257 0.000865 6 C -0.034837 0.002269 -0.000134 -0.000165 -0.032968 7 H -0.000176 0.000013 -0.000005 -0.000046 0.000093 8 H 0.000013 -0.000176 -0.000005 0.000095 -0.000046 9 H -0.000062 -0.000547 0.000001 0.001671 -0.000020 10 H 0.000025 -0.000344 0.000000 -0.000042 -0.000001 11 H -0.000344 0.000025 0.000000 -0.000001 -0.000042 12 H -0.000544 -0.000062 0.000001 -0.000020 0.001669 13 H 0.008629 -0.000586 0.000000 -0.000005 0.000187 14 H -0.000587 0.008633 0.000000 0.000187 -0.000005 15 C 0.005552 0.005551 0.355661 0.250641 0.250637 16 C 0.367981 -0.040672 0.004158 -0.036304 0.226597 17 C -0.040675 0.367985 0.004158 0.226591 -0.036305 18 H -0.000344 -0.000345 -0.059681 -0.044659 -0.044658 19 H 0.562669 -0.001619 0.000066 0.002058 -0.034809 20 H -0.001619 0.562669 0.000066 -0.034807 0.002058 21 H 0.000066 0.000066 0.620093 -0.037545 -0.037545 22 O 0.002058 -0.034807 -0.037545 8.234620 -0.040873 23 O -0.034809 0.002058 -0.037545 -0.040873 8.234594 Mulliken charges: 1 1 C -0.105791 2 C -0.105820 3 C -0.157529 4 C -0.269641 5 C -0.269650 6 C -0.157522 7 H 0.121508 8 H 0.121506 9 H 0.128126 10 H 0.144890 11 H 0.144889 12 H 0.128117 13 H 0.126028 14 H 0.126022 15 C 0.208130 16 C 0.087850 17 C 0.087827 18 H 0.151126 19 H 0.165585 20 H 0.165592 21 H 0.149911 22 O -0.495583 23 O -0.495571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015716 2 C 0.015687 3 C -0.029403 4 C 0.001271 5 C 0.001267 6 C -0.029405 15 C 0.509167 16 C 0.253435 17 C 0.253419 22 O -0.495583 23 O -0.495571 APT charges: 1 1 C -0.497405 2 C -0.497456 3 C -0.482139 4 C -0.945877 5 C -0.945926 6 C -0.482096 7 H 0.489230 8 H 0.489223 9 H 0.466486 10 H 0.558155 11 H 0.558157 12 H 0.466518 13 H 0.407774 14 H 0.407741 15 C -0.524156 16 C -0.353786 17 C -0.353658 18 H 0.304461 19 H 0.483192 20 H 0.483211 21 H 0.634359 22 O -0.333024 23 O -0.332984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008176 2 C -0.008233 3 C -0.015653 4 C 0.020019 5 C 0.020005 6 C -0.015577 15 C 0.414664 16 C 0.129406 17 C 0.129553 22 O -0.333024 23 O -0.332984 Electronic spatial extent (au): = 1410.8860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= 0.0002 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6250 YY= -66.2820 ZZ= -62.7806 XY= 0.0011 XZ= -3.8736 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0624 YY= -1.7195 ZZ= 1.7819 XY= 0.0011 XZ= -3.8736 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3728 YYY= 0.0023 ZZZ= -3.1488 XYY= 4.3873 XXY= -0.0045 XXZ= 2.3017 XZZ= -9.7999 YZZ= -0.0017 YYZ= -2.9597 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6904 YYYY= -455.1785 ZZZZ= -374.2025 XXXY= 0.0172 XXXZ= -9.5859 YYYX= -0.0049 YYYZ= -0.0032 ZZZX= -10.5899 ZZZY= 0.0036 XXYY= -266.3783 XXZZ= -239.5854 YYZZ= -133.3006 XXYZ= -0.0014 YYXZ= -2.6234 ZZXY= -0.0010 N-N= 6.586059079012D+02 E-N=-2.482280886836D+03 KE= 4.957891767548D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163907 29.027123 2 O -19.163902 29.027156 3 O -10.286458 15.889739 4 O -10.242681 15.882573 5 O -10.242145 15.893708 6 O -10.187133 15.882861 7 O -10.187125 15.888127 8 O -10.186834 15.885232 9 O -10.186669 15.891350 10 O -10.168968 15.876889 11 O -10.168459 15.886273 12 O -1.082300 2.281188 13 O -0.993387 2.765545 14 O -0.837186 1.387764 15 O -0.757765 1.701615 16 O -0.738129 1.479143 17 O -0.733939 1.508610 18 O -0.638595 1.878893 19 O -0.608259 1.658039 20 O -0.605051 1.474624 21 O -0.588938 1.404259 22 O -0.528068 1.220374 23 O -0.500991 1.094785 24 O -0.491874 1.131462 25 O -0.473674 1.379845 26 O -0.455840 1.073753 27 O -0.443115 1.579150 28 O -0.425376 1.499261 29 O -0.410447 1.463129 30 O -0.399144 1.225081 31 O -0.392705 1.412513 32 O -0.383717 1.619358 33 O -0.360425 1.477994 34 O -0.355805 1.406769 35 O -0.342289 2.176079 36 O -0.331822 1.831806 37 O -0.323119 1.599413 38 O -0.319423 1.390275 39 O -0.273356 1.543153 40 O -0.198835 1.477036 41 O -0.186867 1.722641 42 V 0.005917 1.530622 43 V 0.019109 1.559264 44 V 0.078059 0.905446 45 V 0.101098 1.301765 46 V 0.106973 1.765894 47 V 0.113310 0.960009 48 V 0.129689 1.412777 49 V 0.136534 1.020818 50 V 0.141428 1.650659 51 V 0.145591 1.326938 52 V 0.165782 1.506916 53 V 0.171160 1.266024 54 V 0.177466 2.081859 55 V 0.186044 1.325523 56 V 0.193993 1.257316 57 V 0.201055 1.189943 58 V 0.204920 1.857553 59 V 0.242645 1.294896 60 V 0.243552 1.344151 61 V 0.246196 1.479916 62 V 0.309022 1.659800 63 V 0.313269 1.479138 64 V 0.327754 1.969996 65 V 0.360824 2.360558 66 V 0.434737 1.985491 67 V 0.467521 1.773560 68 V 0.477476 1.914353 69 V 0.497648 1.773003 70 V 0.506209 2.037330 71 V 0.524942 2.185327 72 V 0.535788 2.539165 73 V 0.537508 1.838526 74 V 0.567292 1.920564 75 V 0.568547 2.043423 76 V 0.577417 1.970511 77 V 0.583394 2.334121 78 V 0.604434 2.045935 79 V 0.641488 2.022183 80 V 0.652261 2.614702 81 V 0.659475 2.489267 82 V 0.688220 2.482716 83 V 0.702202 2.264453 84 V 0.726609 2.406904 85 V 0.744904 2.523386 86 V 0.774379 2.630786 87 V 0.775889 2.354283 88 V 0.801064 2.693022 89 V 0.816253 2.476582 90 V 0.837222 2.554429 91 V 0.837932 2.585375 92 V 0.848575 2.554667 93 V 0.848778 2.770701 94 V 0.863251 2.746134 95 V 0.864886 2.527258 96 V 0.880511 2.371604 97 V 0.884231 2.798286 98 V 0.892388 2.699374 99 V 0.893262 2.452094 100 V 0.907815 2.747447 101 V 0.938228 2.572164 102 V 0.944827 2.524454 103 V 0.954400 2.755079 104 V 0.962557 2.530098 105 V 0.982513 2.441668 106 V 1.029854 2.690007 107 V 1.064494 2.450754 108 V 1.086256 2.994019 109 V 1.122036 2.877272 110 V 1.144941 2.503299 111 V 1.147214 2.553944 112 V 1.196597 2.585866 113 V 1.224669 2.451400 114 V 1.231760 2.876972 115 V 1.245495 2.478322 116 V 1.297437 2.511417 117 V 1.344897 2.607530 118 V 1.374637 3.124210 119 V 1.431253 2.578122 120 V 1.440110 2.656697 121 V 1.463574 2.576150 122 V 1.476337 2.705531 123 V 1.480440 2.654420 124 V 1.543892 2.793769 125 V 1.580763 2.915887 126 V 1.633085 2.802579 127 V 1.652829 2.866693 128 V 1.657461 2.802568 129 V 1.710522 2.860739 130 V 1.726719 2.975179 131 V 1.756309 2.871176 132 V 1.763777 3.101059 133 V 1.787083 3.000133 134 V 1.854149 3.079439 135 V 1.867189 3.244091 136 V 1.890519 3.359394 137 V 1.904240 3.244859 138 V 1.937031 3.850728 139 V 1.971093 3.351421 140 V 1.985215 3.390104 141 V 1.994306 3.626911 142 V 2.017006 3.348444 143 V 2.027828 3.710579 144 V 2.029069 3.573617 145 V 2.070530 3.515231 146 V 2.094929 3.415732 147 V 2.120240 3.509915 148 V 2.152114 3.660078 149 V 2.172393 3.668682 150 V 2.198753 3.524760 151 V 2.241591 3.550234 152 V 2.248872 3.642924 153 V 2.288164 3.667016 154 V 2.297456 3.636196 155 V 2.319308 3.622380 156 V 2.328105 3.671577 157 V 2.367134 3.732946 158 V 2.407000 3.698377 159 V 2.410556 3.830578 160 V 2.447948 3.862733 161 V 2.458523 3.838741 162 V 2.462216 3.861144 163 V 2.515023 3.921306 164 V 2.548411 4.010341 165 V 2.594707 4.321087 166 V 2.632901 4.380355 167 V 2.658541 4.255564 168 V 2.685536 4.264818 169 V 2.695453 4.394494 170 V 2.700888 4.328805 171 V 2.735171 4.248743 172 V 2.755520 4.280765 173 V 2.839762 4.447501 174 V 2.853388 4.627008 175 V 2.869585 4.634588 176 V 2.939314 4.756086 177 V 3.125344 4.954447 178 V 3.133008 4.821339 179 V 4.016007 10.859661 180 V 4.118480 10.602728 181 V 4.151376 10.153223 182 V 4.247218 10.260338 183 V 4.287171 10.375049 184 V 4.389994 10.568918 185 V 4.421306 10.507691 186 V 4.464734 10.424752 187 V 4.521903 10.546739 188 V 4.645711 10.712827 189 V 4.892640 11.636354 Total kinetic energy from orbitals= 4.957891767548D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 -0.014 173.591 16.425 0.002 165.684 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 0.004968153 0.015246828 0.013705634 2 6 0.004979472 -0.015246256 0.013696045 3 6 -0.011008130 -0.001650337 -0.018260291 4 6 0.014046159 0.008928221 -0.000098587 5 6 0.014050960 -0.008918812 -0.000105460 6 6 -0.011018025 0.001666147 -0.018261491 7 1 -0.001478117 -0.000388038 -0.000142578 8 1 -0.001480693 0.000387550 -0.000141282 9 1 0.001653098 0.000152832 0.003615123 10 1 -0.005671514 -0.002517645 -0.003752491 11 1 -0.005671056 0.002517114 -0.003752621 12 1 0.001648469 -0.000158274 0.003612350 13 1 -0.000765013 -0.000225249 0.004953501 14 1 -0.000764424 0.000223447 0.004952735 15 6 0.022879866 0.000005593 -0.021291569 16 6 -0.004307227 -0.014643200 0.020467070 17 6 -0.004281248 0.014625258 0.020492565 18 1 -0.008497943 -0.000000293 -0.002827105 19 1 -0.000364240 0.003915741 -0.011775653 20 1 -0.000371366 -0.003917750 -0.011768533 21 1 -0.000565824 -0.000001887 0.007631121 22 8 -0.003987835 -0.018077823 -0.000483363 23 8 -0.003993524 0.018076833 -0.000465120 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879866 RMS 0.009297250 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480451 RMS 0.003591503 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07505 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41545 0.41729 0.43885 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 0.55187 0.55182 -0.18636 0.18634 0.14237 D79 R21 D5 D11 D8 1 -0.14234 -0.13194 -0.12185 0.12184 -0.12042 RFO step: Lambda0=4.216650232D-03 Lambda=-1.19743043D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930589 RMS(Int)= 0.00049632 Iteration 2 RMS(Cart)= 0.00048843 RMS(Int)= 0.00016074 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 -0.01156 0.00000 0.00280 0.00251 2.66314 R2 2.62358 0.01191 0.00000 -0.00451 -0.00465 2.61893 R3 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.62361 0.01191 0.00000 -0.00453 -0.00466 2.61895 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.85370 0.00361 0.00000 0.00562 0.00558 2.85928 R7 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R8 4.04749 0.00085 0.00000 0.18369 0.18381 4.23129 R9 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R10 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R11 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R12 2.85365 0.00361 0.00000 0.00565 0.00560 2.85926 R13 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R14 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R15 2.05832 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R16 4.04815 0.00084 0.00000 0.18353 0.18365 4.23180 R17 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R18 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R19 2.74588 -0.01548 0.00000 -0.04367 -0.04347 2.70241 R20 2.74591 -0.01548 0.00000 -0.04369 -0.04349 2.70242 R21 2.64438 0.00247 0.00000 -0.02292 -0.02276 2.62162 R22 2.02811 0.00530 0.00000 0.00887 0.00887 2.03698 R23 2.66725 -0.00893 0.00000 -0.03076 -0.03084 2.63641 R24 2.02814 0.00529 0.00000 0.00885 0.00885 2.03699 R25 2.66729 -0.00893 0.00000 -0.03078 -0.03086 2.63642 A1 2.06026 -0.00030 0.00000 0.00495 0.00479 2.06506 A2 2.09694 0.00015 0.00000 -0.00215 -0.00226 2.09468 A3 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A4 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06504 A5 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A6 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A7 2.09446 0.00006 0.00000 0.00587 0.00602 2.10048 A8 2.09656 -0.00077 0.00000 -0.00754 -0.00769 2.08888 A9 1.70237 0.00252 0.00000 0.00318 0.00319 1.70556 A10 2.01602 -0.00079 0.00000 0.00428 0.00427 2.02029 A11 1.66237 0.00102 0.00000 -0.01268 -0.01284 1.64953 A12 1.71216 0.00002 0.00000 0.00312 0.00331 1.71547 A13 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A14 1.87873 0.00169 0.00000 0.00319 0.00325 1.88198 A15 1.93894 -0.00148 0.00000 -0.00834 -0.00826 1.93068 A16 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A17 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A18 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A19 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A20 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A21 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A22 1.87873 0.00169 0.00000 0.00320 0.00325 1.88198 A23 1.93895 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A24 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A25 2.09450 0.00006 0.00000 0.00585 0.00600 2.10050 A26 2.09659 -0.00076 0.00000 -0.00755 -0.00769 2.08890 A27 1.70215 0.00253 0.00000 0.00324 0.00326 1.70540 A28 2.01605 -0.00078 0.00000 0.00428 0.00427 2.02032 A29 1.66225 0.00102 0.00000 -0.01263 -0.01280 1.64945 A30 1.71229 0.00001 0.00000 0.00308 0.00327 1.71556 A31 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95709 A32 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A33 1.89740 0.00171 0.00000 0.01534 0.01504 1.91244 A34 1.88612 0.00076 0.00000 0.01879 0.01840 1.90451 A35 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A36 1.85873 0.00363 0.00000 0.01215 0.01206 1.87079 A37 1.88262 -0.00062 0.00000 -0.00890 -0.00868 1.87394 A38 1.53303 0.00226 0.00000 0.00136 0.00053 1.53356 A39 1.77885 0.00558 0.00000 0.01672 0.01664 1.79548 A40 2.29957 -0.00319 0.00000 -0.03813 -0.03821 2.26136 A41 1.90619 -0.00306 0.00000 -0.00135 -0.00143 1.90476 A42 1.94732 0.00302 0.00000 0.03835 0.03848 1.98580 A43 1.88248 -0.00061 0.00000 -0.00881 -0.00859 1.87389 A44 1.53316 0.00226 0.00000 0.00132 0.00049 1.53364 A45 1.77887 0.00558 0.00000 0.01672 0.01664 1.79551 A46 2.29953 -0.00319 0.00000 -0.03812 -0.03820 2.26132 A47 1.90621 -0.00306 0.00000 -0.00137 -0.00145 1.90476 A48 1.94735 0.00302 0.00000 0.03833 0.03846 1.98581 A49 1.86976 0.00120 0.00000 -0.00280 -0.00281 1.86696 A50 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 D1 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D2 2.95175 -0.00155 0.00000 -0.02834 -0.02847 2.92328 D3 -2.95160 0.00154 0.00000 0.02829 0.02842 -2.92318 D4 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D5 0.61831 0.00355 0.00000 -0.01812 -0.01809 0.60022 D6 -2.95050 -0.00061 0.00000 -0.01021 -0.01016 -2.96067 D7 -1.13619 0.00078 0.00000 -0.00662 -0.00641 -1.14260 D8 -2.71465 0.00202 0.00000 -0.04603 -0.04605 -2.76070 D9 -0.00028 -0.00214 0.00000 -0.03812 -0.03812 -0.03840 D10 1.81404 -0.00074 0.00000 -0.03453 -0.03437 1.77967 D11 -0.61844 -0.00355 0.00000 0.01815 0.01811 -0.60032 D12 2.95062 0.00061 0.00000 0.01016 0.01011 2.96073 D13 1.13633 -0.00079 0.00000 0.00656 0.00635 1.14268 D14 2.71456 -0.00202 0.00000 0.04607 0.04608 2.76064 D15 0.00043 0.00214 0.00000 0.03808 0.03808 0.03851 D16 -1.81386 0.00074 0.00000 0.03448 0.03432 -1.77954 D17 0.58844 0.00301 0.00000 -0.01886 -0.01879 0.56966 D18 -1.51556 0.00251 0.00000 -0.01670 -0.01671 -1.53227 D19 2.76311 0.00298 0.00000 -0.01343 -0.01347 2.74964 D20 -2.96173 -0.00097 0.00000 -0.01405 -0.01393 -2.97566 D21 1.21745 -0.00147 0.00000 -0.01189 -0.01186 1.20560 D22 -0.78706 -0.00100 0.00000 -0.00862 -0.00861 -0.79568 D23 -1.18898 -0.00059 0.00000 -0.01614 -0.01593 -1.20491 D24 2.99020 -0.00109 0.00000 -0.01397 -0.01386 2.97634 D25 0.98569 -0.00062 0.00000 -0.01070 -0.01062 0.97507 D26 -0.99931 0.00063 0.00000 0.00378 0.00367 -0.99564 D27 2.95435 0.00331 0.00000 0.04668 0.04663 3.00098 D28 1.00655 -0.00050 0.00000 0.00646 0.00623 1.01278 D29 1.11681 0.00138 0.00000 0.00773 0.00774 1.12455 D30 -1.21271 0.00406 0.00000 0.05063 0.05069 -1.16202 D31 3.12267 0.00025 0.00000 0.01041 0.01029 3.13296 D32 -3.12893 0.00079 0.00000 0.01006 0.01005 -3.11888 D33 0.82474 0.00347 0.00000 0.05296 0.05300 0.87773 D34 -1.12307 -0.00034 0.00000 0.01274 0.01260 -1.11047 D35 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D36 -2.08829 -0.00132 0.00000 -0.00156 -0.00160 -2.08989 D37 2.18113 -0.00176 0.00000 -0.00412 -0.00419 2.17694 D38 2.08831 0.00132 0.00000 0.00157 0.00161 2.08992 D39 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D40 -2.01376 -0.00044 0.00000 -0.00255 -0.00258 -2.01634 D41 -2.18111 0.00176 0.00000 0.00413 0.00420 -2.17690 D42 2.01378 0.00044 0.00000 0.00256 0.00260 2.01638 D43 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D44 -0.58841 -0.00301 0.00000 0.01885 0.01877 -0.56964 D45 2.96153 0.00097 0.00000 0.01411 0.01399 2.97552 D46 1.18868 0.00059 0.00000 0.01622 0.01602 1.20470 D47 1.51558 -0.00251 0.00000 0.01669 0.01669 1.53228 D48 -1.21766 0.00147 0.00000 0.01194 0.01191 -1.20575 D49 -2.99051 0.00109 0.00000 0.01405 0.01394 -2.97657 D50 -2.76309 -0.00298 0.00000 0.01341 0.01345 -2.74963 D51 0.78685 0.00100 0.00000 0.00867 0.00867 0.79552 D52 -0.98599 0.00063 0.00000 0.01078 0.01070 -0.97529 D53 0.99935 -0.00063 0.00000 -0.00379 -0.00368 0.99567 D54 -2.95428 -0.00331 0.00000 -0.04670 -0.04665 -3.00093 D55 -1.00653 0.00050 0.00000 -0.00646 -0.00622 -1.01276 D56 -1.11674 -0.00138 0.00000 -0.00774 -0.00775 -1.12449 D57 1.21281 -0.00406 0.00000 -0.05065 -0.05071 1.16210 D58 -3.12263 -0.00025 0.00000 -0.01041 -0.01029 -3.13292 D59 3.12897 -0.00079 0.00000 -0.01007 -0.01005 3.11892 D60 -0.82466 -0.00347 0.00000 -0.05297 -0.05302 -0.87768 D61 1.12308 0.00034 0.00000 -0.01274 -0.01259 1.11049 D62 1.88898 0.00396 0.00000 0.05221 0.05243 1.94141 D63 -2.17549 -0.00393 0.00000 -0.01704 -0.01731 -2.19280 D64 -0.15264 -0.00084 0.00000 0.02006 0.02007 -0.13257 D65 -1.88898 -0.00396 0.00000 -0.05223 -0.05245 -1.94143 D66 2.17549 0.00393 0.00000 0.01702 0.01729 2.19278 D67 0.15264 0.00084 0.00000 -0.02008 -0.02009 0.13255 D68 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D69 1.80757 0.00092 0.00000 -0.02770 -0.02737 1.78020 D70 -1.92004 -0.00473 0.00000 -0.01442 -0.01437 -1.93441 D71 -1.80762 -0.00091 0.00000 0.02775 0.02742 -1.78020 D72 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D73 2.55556 -0.00564 0.00000 0.01332 0.01304 2.56861 D74 1.92000 0.00472 0.00000 0.01440 0.01435 1.93435 D75 -2.55558 0.00564 0.00000 -0.01331 -0.01303 -2.56861 D76 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D77 1.89199 0.00059 0.00000 0.01088 0.01096 1.90295 D78 -0.09649 -0.00018 0.00000 0.01348 0.01339 -0.08310 D79 -2.77841 0.00602 0.00000 0.02788 0.02797 -2.75044 D80 -1.89185 -0.00059 0.00000 -0.01093 -0.01101 -1.90286 D81 0.09650 0.00019 0.00000 -0.01344 -0.01334 0.08315 D82 2.77840 -0.00602 0.00000 -0.02788 -0.02798 2.75042 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190875 0.001800 NO RMS Displacement 0.039262 0.001200 NO Predicted change in Energy=-4.007197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351028 1.758616 0.033129 2 6 0 -2.351234 3.167891 0.033450 3 6 0 -1.975823 3.825625 -1.127213 4 6 0 -0.909483 3.240149 -2.026935 5 6 0 -0.909209 1.687712 -2.027249 6 6 0 -1.975345 1.101499 -1.127783 7 1 0 -2.827812 1.214577 0.844509 8 1 0 -2.828151 3.711429 0.845085 9 1 0 -2.127634 4.900560 -1.210998 10 1 0 0.068829 3.599536 -1.668786 11 1 0 0.069228 1.328532 -1.669228 12 1 0 -2.126889 0.026570 -1.212090 13 1 0 -1.006306 1.294624 -3.050354 14 1 0 -1.006740 3.633610 -3.049882 15 6 0 -5.449553 2.463325 -1.173836 16 6 0 -3.680150 1.770149 -2.416710 17 6 0 -3.680288 3.157452 -2.416373 18 1 0 -5.346474 2.463081 -0.081862 19 1 0 -3.327598 1.083760 -3.169368 20 1 0 -3.327880 3.844251 -3.168735 21 1 0 -6.501378 2.463280 -1.490214 22 8 0 -4.797244 3.614479 -1.716418 23 8 0 -4.796987 1.312561 -1.716947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409275 0.000000 3 C 2.399937 1.385888 0.000000 4 C 2.918365 2.515761 1.513064 0.000000 5 C 2.515756 2.918364 2.553116 1.552436 0.000000 6 C 1.385877 2.399944 2.724126 2.553108 1.513054 7 H 1.087032 2.168036 3.380998 4.003513 3.485956 8 H 2.168040 1.087030 2.151619 3.485957 4.003508 9 H 3.386675 2.144945 1.088830 2.215087 3.531744 10 H 3.484423 2.990088 2.127209 1.102054 2.177183 11 H 2.990089 3.484392 3.272840 2.177178 1.102056 12 H 2.144945 3.386680 3.803004 3.531733 2.215090 13 H 3.395797 3.850690 3.323312 2.200416 1.100314 14 H 3.850671 3.395805 2.161630 1.100314 2.200411 15 C 3.399152 3.399049 3.731600 4.684386 4.684508 16 C 2.787187 3.118170 2.965217 3.160604 2.799391 17 C 3.118290 2.787136 2.239105 2.799261 3.160764 18 H 3.079317 3.079207 3.782932 4.906530 4.906634 19 H 3.415422 3.943974 3.676346 3.435469 2.741861 20 H 3.944115 3.415448 2.448717 2.741768 3.435639 21 H 4.476889 4.476798 4.740085 5.671057 5.671179 22 O 3.533994 3.040467 2.890011 3.918065 4.350387 23 O 3.040469 3.533815 3.823905 4.350216 3.918143 6 7 8 9 10 6 C 0.000000 7 H 2.151608 0.000000 8 H 3.381009 2.496853 0.000000 9 H 3.803023 4.278064 2.476335 0.000000 10 H 3.272846 4.516105 3.837259 2.593584 0.000000 11 H 2.127201 3.837277 4.516057 4.218478 2.271004 12 H 1.088828 2.476338 4.278074 4.873990 4.218511 13 H 2.161623 4.300494 4.933003 4.200403 2.894351 14 H 3.323288 4.932981 4.300507 2.498612 1.750839 15 C 3.731864 3.536469 3.536319 4.120272 5.655836 16 C 2.239372 3.416239 3.890216 3.696420 4.238029 17 C 2.965508 3.890351 3.416159 2.627183 3.848402 18 H 3.783169 2.959829 2.959655 4.192516 5.756332 19 H 2.448872 4.046987 4.823891 4.454559 4.485153 20 H 3.676619 4.824042 4.046989 2.527670 3.721204 21 H 4.740335 4.528275 4.528145 5.014772 6.670126 22 O 3.824222 4.024492 3.232341 3.006040 4.866329 23 O 2.890213 3.232385 4.024288 4.500574 5.376685 11 12 13 14 15 11 H 0.000000 12 H 2.593648 0.000000 13 H 1.750837 2.498576 0.000000 14 H 2.894355 4.200351 2.338986 0.000000 15 C 5.655980 4.120599 4.962824 4.962630 0.000000 16 C 3.848582 2.627508 2.788740 3.319715 2.270686 17 C 4.238164 3.696724 3.319976 2.788533 2.270685 18 H 5.756454 4.192819 5.386492 5.386332 1.096828 19 H 3.721392 2.527903 2.333886 3.449985 3.223048 20 H 4.485276 4.454832 3.450263 2.333706 3.223054 21 H 6.670274 5.015084 5.830575 5.830375 1.098376 22 O 5.376832 4.500915 4.640294 4.018260 1.430055 23 O 4.866475 3.006340 4.018403 4.640038 1.430059 16 17 18 19 20 16 C 0.000000 17 C 1.387303 0.000000 18 H 2.950984 2.950978 0.000000 19 H 1.077923 2.234187 3.938410 0.000000 20 H 2.234174 1.077930 3.938418 2.760492 0.000000 21 H 3.049287 3.049295 1.821333 3.846493 3.846506 22 O 2.267126 1.395135 2.073437 3.267332 2.078714 23 O 1.395127 2.267121 2.073435 2.078697 3.267326 21 22 23 21 H 0.000000 22 O 2.068937 0.000000 23 O 2.068939 2.301918 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 0.700312 -0.704903 1.465438 2 6 0 0.700158 0.704373 1.465672 3 6 0 1.042086 1.362019 0.294659 4 6 0 2.082116 0.776449 -0.635292 5 6 0 2.082333 -0.775987 -0.635513 6 6 0 1.042463 -1.362107 0.294254 7 1 0 0.247021 -1.248874 2.290217 8 1 0 0.246776 1.247978 2.290640 9 1 0 0.887964 2.436954 0.215200 10 1 0 3.070325 1.135828 -0.305424 11 1 0 3.070641 -1.135176 -0.305729 12 1 0 0.888526 -2.437036 0.214407 13 1 0 1.955867 -1.169139 -1.655379 14 1 0 1.955519 1.169847 -1.655048 15 6 0 -2.431592 -0.000170 0.347954 16 6 0 -0.698652 -0.693484 -0.945201 17 6 0 -0.698737 0.693818 -0.944952 18 1 0 -2.297180 -0.000347 1.436515 19 1 0 -0.367893 -1.379934 -1.707633 20 1 0 -0.368070 1.380557 -1.707173 21 1 0 -3.492073 -0.000201 0.061929 22 8 0 -1.795107 1.150927 -0.213222 23 8 0 -1.794936 -1.150990 -0.213608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376553 1.0404591 0.9659819 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9181884442 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000034 -0.013854 0.000014 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.489120334 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.002929214 0.004706670 0.004938371 2 6 0.002932174 -0.004707168 0.004935518 3 6 -0.004615136 -0.000726817 -0.006806682 4 6 0.004724137 0.002883547 0.000220370 5 6 0.004725532 -0.002881049 0.000218473 6 6 -0.004621185 0.000735521 -0.006808405 7 1 -0.000908341 -0.000056835 -0.000293244 8 1 -0.000909278 0.000056744 -0.000293138 9 1 0.000907506 0.000171557 0.001929587 10 1 -0.001480548 -0.000607645 -0.001112728 11 1 -0.001480408 0.000607079 -0.001112992 12 1 0.000906066 -0.000173344 0.001928839 13 1 -0.000433024 -0.000035688 0.001383928 14 1 -0.000432592 0.000035565 0.001383899 15 6 0.005967463 0.000002020 -0.006588381 16 6 -0.000441801 -0.006645507 0.006951467 17 6 -0.000432040 0.006635364 0.006963221 18 1 -0.002966093 -0.000000190 -0.000671627 19 1 -0.000160889 0.002437334 -0.004639986 20 1 -0.000163751 -0.002437003 -0.004638779 21 1 -0.000467000 -0.000000525 0.002492110 22 8 -0.001790069 -0.004433509 -0.000192124 23 8 -0.001789935 0.004433880 -0.000187697 ------------------------------------------------------------------- Cartesian Forces: Max 0.006963221 RMS 0.003211484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891712 RMS 0.001175528 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41543 0.41745 0.43865 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.55904 -0.55899 0.17961 -0.17959 -0.14576 D79 R21 D5 D11 D8 1 0.14573 0.12718 0.11963 -0.11962 0.11607 RFO step: Lambda0=5.912940944D-04 Lambda=-2.37212474D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506111 RMS(Int)= 0.00048807 Iteration 2 RMS(Cart)= 0.00053732 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R2 2.61893 0.00389 0.00000 -0.00449 -0.00454 2.61439 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.85928 0.00122 0.00000 0.00296 0.00296 2.86223 R7 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R8 4.23129 0.00085 0.00000 0.11085 0.11089 4.34218 R9 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R10 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R11 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R12 2.85926 0.00122 0.00000 0.00298 0.00298 2.86223 R13 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R14 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R15 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R16 4.23180 0.00085 0.00000 0.11053 0.11057 4.34236 R17 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R18 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R19 2.70241 -0.00360 0.00000 -0.01189 -0.01185 2.69056 R20 2.70242 -0.00360 0.00000 -0.01190 -0.01186 2.69056 R21 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R22 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R23 2.63641 -0.00146 0.00000 -0.01138 -0.01140 2.62501 R24 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R25 2.63642 -0.00146 0.00000 -0.01140 -0.01141 2.62501 A1 2.06506 -0.00011 0.00000 0.00316 0.00311 2.06816 A2 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A3 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A4 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A5 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A6 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A7 2.10048 -0.00010 0.00000 0.00312 0.00318 2.10366 A8 2.08888 -0.00032 0.00000 -0.00969 -0.00980 2.07908 A9 1.70556 0.00112 0.00000 0.00237 0.00240 1.70796 A10 2.02029 -0.00020 0.00000 0.00408 0.00411 2.02440 A11 1.64953 0.00032 0.00000 -0.00914 -0.00922 1.64030 A12 1.71547 0.00007 0.00000 0.01327 0.01336 1.72882 A13 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A14 1.88198 0.00060 0.00000 0.00301 0.00303 1.88502 A15 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A16 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A17 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A18 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A19 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A20 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A21 1.93630 0.00055 0.00000 0.00177 0.00177 1.93808 A22 1.88198 0.00060 0.00000 0.00301 0.00303 1.88502 A23 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A24 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A25 2.10050 -0.00011 0.00000 0.00310 0.00316 2.10366 A26 2.08890 -0.00032 0.00000 -0.00971 -0.00981 2.07908 A27 1.70540 0.00113 0.00000 0.00248 0.00251 1.70791 A28 2.02032 -0.00020 0.00000 0.00406 0.00409 2.02441 A29 1.64945 0.00032 0.00000 -0.00909 -0.00917 1.64028 A30 1.71556 0.00006 0.00000 0.01324 0.01333 1.72888 A31 1.95709 -0.00267 0.00000 -0.03498 -0.03497 1.92212 A32 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A33 1.91244 0.00062 0.00000 0.00443 0.00447 1.91691 A34 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A35 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A36 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A37 1.87394 -0.00034 0.00000 -0.00524 -0.00517 1.86877 A38 1.53356 0.00095 0.00000 0.01032 0.00996 1.54352 A39 1.79548 0.00236 0.00000 0.01206 0.01206 1.80754 A40 2.26136 -0.00151 0.00000 -0.03793 -0.03790 2.22346 A41 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90691 A42 1.98580 0.00117 0.00000 0.02802 0.02796 2.01376 A43 1.87389 -0.00033 0.00000 -0.00520 -0.00513 1.86877 A44 1.53364 0.00095 0.00000 0.01026 0.00990 1.54354 A45 1.79551 0.00236 0.00000 0.01204 0.01204 1.80755 A46 2.26132 -0.00151 0.00000 -0.03791 -0.03787 2.22346 A47 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90690 A48 1.98581 0.00117 0.00000 0.02801 0.02795 2.01376 A49 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86419 A50 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 D1 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D2 2.92328 -0.00073 0.00000 -0.03068 -0.03074 2.89255 D3 -2.92318 0.00073 0.00000 0.03060 0.03066 -2.89253 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.60022 0.00134 0.00000 -0.01195 -0.01194 0.58829 D6 -2.96067 -0.00040 0.00000 -0.01795 -0.01788 -2.97854 D7 -1.14260 0.00029 0.00000 -0.00346 -0.00338 -1.14598 D8 -2.76070 0.00062 0.00000 -0.04241 -0.04242 -2.80312 D9 -0.03840 -0.00112 0.00000 -0.04841 -0.04836 -0.08676 D10 1.77967 -0.00043 0.00000 -0.03393 -0.03387 1.74580 D11 -0.60032 -0.00134 0.00000 0.01202 0.01201 -0.58832 D12 2.96073 0.00040 0.00000 0.01787 0.01780 2.97853 D13 1.14268 -0.00029 0.00000 0.00341 0.00333 1.14601 D14 2.76064 -0.00062 0.00000 0.04247 0.04248 2.80312 D15 0.03851 0.00112 0.00000 0.04832 0.04827 0.08678 D16 -1.77954 0.00043 0.00000 0.03386 0.03380 -1.74574 D17 0.56966 0.00117 0.00000 -0.01225 -0.01222 0.55743 D18 -1.53227 0.00098 0.00000 -0.01522 -0.01521 -1.54748 D19 2.74964 0.00111 0.00000 -0.01420 -0.01420 2.73544 D20 -2.97566 -0.00053 0.00000 -0.02105 -0.02104 -2.99671 D21 1.20560 -0.00072 0.00000 -0.02402 -0.02403 1.18156 D22 -0.79568 -0.00059 0.00000 -0.02301 -0.02302 -0.81870 D23 -1.20491 -0.00033 0.00000 -0.01005 -0.01000 -1.21491 D24 2.97634 -0.00051 0.00000 -0.01302 -0.01299 2.96336 D25 0.97507 -0.00039 0.00000 -0.01200 -0.01198 0.96309 D26 -0.99564 0.00027 0.00000 0.00272 0.00269 -0.99295 D27 3.00098 0.00161 0.00000 0.04056 0.04056 3.04154 D28 1.01278 0.00004 0.00000 0.00865 0.00848 1.02125 D29 1.12455 0.00043 0.00000 0.00444 0.00445 1.12900 D30 -1.16202 0.00176 0.00000 0.04228 0.04232 -1.11970 D31 3.13296 0.00020 0.00000 0.01037 0.01024 -3.13999 D32 -3.11888 0.00031 0.00000 0.00890 0.00888 -3.11000 D33 0.87773 0.00164 0.00000 0.04674 0.04676 0.92449 D34 -1.11047 0.00007 0.00000 0.01483 0.01467 -1.09580 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D36 -2.08989 -0.00050 0.00000 -0.00438 -0.00438 -2.09428 D37 2.17694 -0.00067 0.00000 -0.00610 -0.00612 2.17082 D38 2.08992 0.00050 0.00000 0.00438 0.00438 2.09430 D39 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D40 -2.01634 -0.00017 0.00000 -0.00172 -0.00174 -2.01808 D41 -2.17690 0.00068 0.00000 0.00609 0.00612 -2.17079 D42 2.01638 0.00017 0.00000 0.00171 0.00173 2.01811 D43 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D44 -0.56964 -0.00117 0.00000 0.01222 0.01220 -0.55744 D45 2.97552 0.00053 0.00000 0.02117 0.02116 2.99668 D46 1.20470 0.00033 0.00000 0.01018 0.01013 1.21483 D47 1.53228 -0.00098 0.00000 0.01520 0.01519 1.54747 D48 -1.20575 0.00072 0.00000 0.02415 0.02416 -1.18159 D49 -2.97657 0.00052 0.00000 0.01316 0.01312 -2.96344 D50 -2.74963 -0.00111 0.00000 0.01418 0.01418 -2.73545 D51 0.79552 0.00059 0.00000 0.02313 0.02315 0.81867 D52 -0.97529 0.00039 0.00000 0.01214 0.01211 -0.96318 D53 0.99567 -0.00027 0.00000 -0.00275 -0.00271 0.99296 D54 -3.00093 -0.00161 0.00000 -0.04061 -0.04060 -3.04153 D55 -1.01276 -0.00004 0.00000 -0.00867 -0.00849 -1.02125 D56 -1.12449 -0.00043 0.00000 -0.00448 -0.00449 -1.12898 D57 1.16210 -0.00176 0.00000 -0.04233 -0.04238 1.11972 D58 -3.13292 -0.00019 0.00000 -0.01040 -0.01027 3.14000 D59 3.11892 -0.00031 0.00000 -0.00893 -0.00891 3.11001 D60 -0.87768 -0.00164 0.00000 -0.04679 -0.04680 -0.92448 D61 1.11049 -0.00007 0.00000 -0.01485 -0.01469 1.09580 D62 1.94141 0.00147 0.00000 0.06285 0.06284 2.00425 D63 -2.19280 -0.00124 0.00000 0.02874 0.02870 -2.16410 D64 -0.13257 -0.00015 0.00000 0.05044 0.05043 -0.08213 D65 -1.94143 -0.00148 0.00000 -0.06284 -0.06282 -2.00425 D66 2.19278 0.00124 0.00000 -0.02872 -0.02869 2.16410 D67 0.13255 0.00015 0.00000 -0.05042 -0.05042 0.08213 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D69 1.78020 0.00026 0.00000 -0.00925 -0.00920 1.77100 D70 -1.93441 -0.00208 0.00000 -0.01242 -0.01239 -1.94679 D71 -1.78020 -0.00026 0.00000 0.00925 0.00920 -1.77099 D72 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D73 2.56861 -0.00234 0.00000 -0.00319 -0.00320 2.56540 D74 1.93435 0.00208 0.00000 0.01247 0.01243 1.94678 D75 -2.56861 0.00234 0.00000 0.00320 0.00321 -2.56539 D76 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D77 1.90295 0.00032 0.00000 0.03266 0.03263 1.93558 D78 -0.08310 -0.00001 0.00000 0.03189 0.03178 -0.05132 D79 -2.75044 0.00276 0.00000 0.05687 0.05714 -2.69330 D80 -1.90286 -0.00032 0.00000 -0.03273 -0.03271 -1.93556 D81 0.08315 0.00001 0.00000 -0.03192 -0.03182 0.05133 D82 2.75042 -0.00276 0.00000 -0.05687 -0.05713 2.69329 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217486 0.001800 NO RMS Displacement 0.035036 0.001200 NO Predicted change in Energy=-9.755733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301795 1.757732 0.057140 2 6 0 -2.301965 3.168848 0.057467 3 6 0 -1.942392 3.829230 -1.103829 4 6 0 -0.897508 3.242871 -2.030382 5 6 0 -0.897299 1.685024 -2.030729 6 6 0 -1.942036 1.097970 -1.104450 7 1 0 -2.794378 1.216794 0.861695 8 1 0 -2.794681 3.709293 0.862274 9 1 0 -2.084726 4.906881 -1.166363 10 1 0 0.087572 3.601813 -1.701778 11 1 0 0.087873 1.326202 -1.702269 12 1 0 -2.084099 0.020313 -1.167481 13 1 0 -1.025444 1.290862 -3.047807 14 1 0 -1.025774 3.637447 -3.047284 15 6 0 -5.494366 2.463283 -1.210340 16 6 0 -3.709198 1.772727 -2.409093 17 6 0 -3.709337 3.154789 -2.408757 18 1 0 -5.461563 2.463022 -0.113622 19 1 0 -3.346779 1.116843 -3.187324 20 1 0 -3.347062 3.811118 -3.186679 21 1 0 -6.537823 2.463258 -1.557782 22 8 0 -4.821305 3.612652 -1.713432 23 8 0 -4.821066 1.314297 -1.713985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411116 0.000000 3 C 2.401691 1.383476 0.000000 4 C 2.921542 2.517359 1.514629 0.000000 5 C 2.517358 2.921538 2.559099 1.557847 0.000000 6 C 1.383475 2.401694 2.731260 2.559099 1.514628 7 H 1.087457 2.167895 3.378460 4.008393 3.490597 8 H 2.167894 1.087457 2.146239 3.490598 4.008390 9 H 3.385442 2.136753 1.088807 2.219222 3.540830 10 H 3.493351 2.998715 2.128384 1.098727 2.179968 11 H 2.998708 3.493328 3.277996 2.179966 1.098728 12 H 2.136754 3.385445 3.812084 3.540830 2.219223 13 H 3.389355 3.846955 3.326133 2.204962 1.098286 14 H 3.846947 3.389355 2.157310 1.098286 2.204960 15 C 3.506682 3.506648 3.807056 4.734061 4.734105 16 C 2.839598 3.164392 3.009074 3.195363 2.838596 17 C 3.164425 2.839569 2.297783 2.838541 3.195415 18 H 3.242026 3.241993 3.902768 5.011261 5.011296 19 H 3.468325 3.978823 3.697337 3.443463 2.767760 20 H 3.978861 3.468317 2.512308 2.767714 3.443521 21 H 4.587992 4.587960 4.815593 5.713519 5.713566 22 O 3.594938 3.111289 2.950705 3.953907 4.383406 23 O 3.111309 3.594895 3.870910 4.383357 3.953949 6 7 8 9 10 6 C 0.000000 7 H 2.146237 0.000000 8 H 3.378463 2.492499 0.000000 9 H 3.812086 4.270055 2.460411 0.000000 10 H 3.278008 4.534903 3.859183 2.590126 0.000000 11 H 2.128381 3.859178 4.534878 4.222398 2.275611 12 H 1.088807 2.460411 4.270059 4.886569 4.222413 13 H 2.157309 4.291715 4.926229 4.211592 2.896738 14 H 3.326121 4.926220 4.291717 2.504138 1.746767 15 C 3.807144 3.624501 3.624441 4.195087 5.718024 16 C 2.297880 3.441514 3.910047 3.742487 4.273326 17 C 3.009165 3.910094 3.441469 2.693090 3.887952 18 H 3.902842 3.101323 3.101262 4.299272 5.883195 19 H 2.512375 4.087750 4.839923 4.476768 4.491847 20 H 3.697425 4.839971 4.087727 2.622187 3.747726 21 H 4.815681 4.628274 4.628216 5.094563 6.724054 22 O 3.871004 4.059538 3.278842 3.076228 4.908903 23 O 2.950787 3.278887 4.059477 4.549078 5.415497 11 12 13 14 15 11 H 0.000000 12 H 2.590136 0.000000 13 H 1.746768 2.504130 0.000000 14 H 2.896745 4.211576 2.346585 0.000000 15 C 5.718071 4.195219 4.972134 4.972055 0.000000 16 C 3.888024 2.693233 2.800479 3.329449 2.258473 17 C 4.273367 3.742607 3.329548 2.800391 2.258475 18 H 5.883230 4.299385 5.446333 5.446271 1.097209 19 H 3.747807 2.622309 2.332025 3.429303 3.214575 20 H 4.491888 4.476879 3.429414 2.331945 3.214575 21 H 6.724107 5.094701 5.829323 5.829238 1.099781 22 O 5.415534 4.549204 4.645408 4.023161 1.423784 23 O 4.908967 3.076370 4.023229 4.645315 1.423784 16 17 18 19 20 16 C 0.000000 17 C 1.382062 0.000000 18 H 2.969255 2.969255 0.000000 19 H 1.080359 2.211524 3.966378 0.000000 20 H 2.211520 1.080359 3.966379 2.694275 0.000000 21 H 3.033592 3.033595 1.801092 3.827663 3.827661 22 O 2.259657 1.389095 2.071466 3.252021 2.093619 23 O 1.389095 2.259659 2.071465 2.093619 3.252020 21 22 23 21 H 0.000000 22 O 2.071658 0.000000 23 O 2.071658 2.298355 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 0.771895 -0.705643 1.471745 2 6 0 0.771846 0.705473 1.471819 3 6 0 1.079692 1.365615 0.295617 4 6 0 2.082477 0.779000 -0.676189 5 6 0 2.082553 -0.778847 -0.676256 6 6 0 1.079814 -1.365645 0.295486 7 1 0 0.315382 -1.246394 2.297424 8 1 0 0.315293 1.246105 2.297555 9 1 0 0.934809 2.443266 0.239248 10 1 0 3.081169 1.137919 -0.391595 11 1 0 3.081276 -1.137692 -0.391678 12 1 0 0.935018 -2.443303 0.239006 13 1 0 1.909465 -1.173182 -1.686589 14 1 0 1.909335 1.173403 -1.686486 15 6 0 -2.473618 -0.000055 0.346751 16 6 0 -0.743336 -0.690977 -0.929749 17 6 0 -0.743356 0.691084 -0.929662 18 1 0 -2.392282 -0.000120 1.440941 19 1 0 -0.415784 -1.347032 -1.723144 20 1 0 -0.415834 1.347243 -1.722985 21 1 0 -3.531436 -0.000056 0.045857 22 8 0 -1.823408 1.149166 -0.185864 23 8 0 -1.823367 -1.149189 -0.186002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282076 1.0116651 0.9432002 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1578256915 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000060 -0.008547 0.000020 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490149162 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.000394222 0.000458828 0.000593881 2 6 0.000393449 -0.000459505 0.000595462 3 6 -0.000536101 -0.000001800 -0.000935410 4 6 0.000502273 0.000109440 0.000202770 5 6 0.000501481 -0.000109593 0.000202621 6 6 -0.000536628 0.000004744 -0.000933961 7 1 0.000031109 0.000000633 0.000052902 8 1 0.000031227 -0.000000567 0.000052764 9 1 0.000221249 0.000046497 0.000261870 10 1 0.000049979 0.000021805 -0.000075097 11 1 0.000050154 -0.000022032 -0.000075209 12 1 0.000219962 -0.000046314 0.000260965 13 1 -0.000090748 0.000019694 0.000022700 14 1 -0.000090681 -0.000019401 0.000022703 15 6 -0.000492403 0.000000336 0.000082026 16 6 0.000666204 -0.001227784 0.000487382 17 6 0.000667643 0.001224300 0.000491084 18 1 -0.000191648 0.000000047 -0.000208311 19 1 -0.000239852 0.000255384 -0.000524429 20 1 -0.000240078 -0.000255266 -0.000525001 21 1 -0.000063426 0.000000049 -0.000240671 22 8 -0.000624728 -0.000156907 0.000094642 23 8 -0.000622662 0.000157412 0.000094319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227784 RMS 0.000400370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851182 RMS 0.000235659 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39115 Eigenvalues --- 0.41537 0.41740 0.43850 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56208 -0.56206 0.17463 -0.17461 -0.15435 D79 R21 D5 D11 D17 1 0.15432 0.12449 0.11764 -0.11763 0.11194 RFO step: Lambda0=7.318482751D-06 Lambda=-1.89434180D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395700 RMS(Int)= 0.00047464 Iteration 2 RMS(Cart)= 0.00056892 RMS(Int)= 0.00011876 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R2 2.61439 0.00051 0.00000 -0.00036 -0.00039 2.61400 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R6 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R7 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R8 4.34218 0.00051 0.00000 0.02135 0.02134 4.36352 R9 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R10 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R11 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R12 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R14 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 4.34236 0.00051 0.00000 0.02132 0.02131 4.36368 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R18 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R19 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69052 R20 2.69056 0.00008 0.00000 -0.00001 -0.00003 2.69053 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R23 2.62501 0.00072 0.00000 0.00074 0.00075 2.62576 R24 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R25 2.62501 0.00072 0.00000 0.00075 0.00076 2.62577 A1 2.06816 0.00000 0.00000 0.00065 0.00067 2.06884 A2 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A3 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A4 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A5 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A6 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A7 2.10366 -0.00013 0.00000 0.00022 0.00021 2.10387 A8 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A9 1.70796 0.00034 0.00000 -0.00026 -0.00023 1.70774 A10 2.02440 0.00000 0.00000 -0.00024 -0.00020 2.02420 A11 1.64030 -0.00002 0.00000 -0.00100 -0.00104 1.63926 A12 1.72882 -0.00001 0.00000 0.00571 0.00572 1.73455 A13 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A14 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A15 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A16 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A17 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A18 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A19 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A20 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A21 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A22 1.88502 0.00007 0.00000 0.00082 0.00083 1.88584 A23 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A24 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83819 A25 2.10366 -0.00013 0.00000 0.00024 0.00023 2.10389 A26 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A27 1.70791 0.00034 0.00000 -0.00024 -0.00021 1.70770 A28 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A29 1.64028 -0.00002 0.00000 -0.00102 -0.00106 1.63922 A30 1.72888 -0.00001 0.00000 0.00568 0.00569 1.73457 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91692 0.00009 0.00000 -0.00180 -0.00163 1.91528 A33 1.91691 0.00009 0.00000 -0.00180 -0.00164 1.91527 A34 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A35 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86877 -0.00012 0.00000 -0.00117 -0.00117 1.86760 A38 1.54352 -0.00001 0.00000 0.00363 0.00360 1.54712 A39 1.80754 0.00078 0.00000 0.00153 0.00166 1.80920 A40 2.22346 -0.00006 0.00000 -0.00600 -0.00594 2.21752 A41 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90699 A42 2.01376 0.00004 0.00000 0.00359 0.00369 2.01745 A43 1.86877 -0.00012 0.00000 -0.00114 -0.00113 1.86764 A44 1.54354 -0.00001 0.00000 0.00365 0.00361 1.54716 A45 1.80755 0.00078 0.00000 0.00153 0.00165 1.80920 A46 2.22346 -0.00006 0.00000 -0.00602 -0.00595 2.21750 A47 1.90690 -0.00029 0.00000 0.00029 0.00008 1.90698 A48 2.01376 0.00004 0.00000 0.00358 0.00368 2.01744 A49 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A50 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 2.89255 -0.00002 0.00000 0.00245 0.00243 2.89498 D3 -2.89253 0.00002 0.00000 -0.00247 -0.00245 -2.89498 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58829 0.00023 0.00000 -0.00260 -0.00259 0.58569 D6 -2.97854 -0.00011 0.00000 -0.00734 -0.00732 -2.98586 D7 -1.14598 0.00008 0.00000 -0.00130 -0.00126 -1.14724 D8 -2.80312 0.00020 0.00000 -0.00026 -0.00027 -2.80339 D9 -0.08676 -0.00014 0.00000 -0.00501 -0.00500 -0.09177 D10 1.74580 0.00005 0.00000 0.00104 0.00106 1.74686 D11 -0.58832 -0.00023 0.00000 0.00259 0.00259 -0.58573 D12 2.97853 0.00011 0.00000 0.00737 0.00735 2.98588 D13 1.14601 -0.00008 0.00000 0.00129 0.00126 1.14726 D14 2.80312 -0.00020 0.00000 0.00023 0.00024 2.80336 D15 0.08678 0.00014 0.00000 0.00502 0.00501 0.09179 D16 -1.74574 -0.00005 0.00000 -0.00106 -0.00108 -1.74683 D17 0.55743 0.00022 0.00000 -0.00248 -0.00248 0.55495 D18 -1.54748 0.00020 0.00000 -0.00489 -0.00489 -1.55237 D19 2.73544 0.00020 0.00000 -0.00459 -0.00459 2.73084 D20 -2.99671 -0.00011 0.00000 -0.00748 -0.00749 -3.00419 D21 1.18156 -0.00014 0.00000 -0.00990 -0.00990 1.17167 D22 -0.81870 -0.00014 0.00000 -0.00960 -0.00960 -0.82830 D23 -1.21491 -0.00014 0.00000 -0.00160 -0.00161 -1.21652 D24 2.96336 -0.00016 0.00000 -0.00402 -0.00402 2.95934 D25 0.96309 -0.00016 0.00000 -0.00372 -0.00373 0.95937 D26 -0.99295 0.00011 0.00000 0.00021 0.00025 -0.99270 D27 3.04154 0.00020 0.00000 0.00551 0.00549 3.04703 D28 1.02125 0.00009 0.00000 0.00076 0.00062 1.02187 D29 1.12900 0.00003 0.00000 0.00018 0.00021 1.12921 D30 -1.11970 0.00012 0.00000 0.00549 0.00546 -1.11424 D31 -3.13999 0.00001 0.00000 0.00074 0.00058 -3.13940 D32 -3.11000 0.00003 0.00000 0.00064 0.00069 -3.10930 D33 0.92449 0.00012 0.00000 0.00594 0.00594 0.93043 D34 -1.09580 0.00001 0.00000 0.00119 0.00107 -1.09473 D35 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D36 -2.09428 -0.00007 0.00000 -0.00226 -0.00226 -2.09653 D37 2.17082 -0.00007 0.00000 -0.00237 -0.00237 2.16845 D38 2.09430 0.00007 0.00000 0.00210 0.00210 2.09640 D39 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D40 -2.01808 0.00000 0.00000 -0.00020 -0.00020 -2.01827 D41 -2.17079 0.00007 0.00000 0.00222 0.00221 -2.16858 D42 2.01811 0.00000 0.00000 0.00003 0.00003 2.01814 D43 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D44 -0.55744 -0.00022 0.00000 0.00259 0.00259 -0.55485 D45 2.99668 0.00011 0.00000 0.00755 0.00756 3.00424 D46 1.21483 0.00014 0.00000 0.00172 0.00174 1.21657 D47 1.54747 -0.00020 0.00000 0.00501 0.00501 1.55248 D48 -1.18159 0.00013 0.00000 0.00997 0.00998 -1.17162 D49 -2.96344 0.00016 0.00000 0.00415 0.00415 -2.95929 D50 -2.73545 -0.00020 0.00000 0.00471 0.00471 -2.73074 D51 0.81867 0.00014 0.00000 0.00967 0.00968 0.82835 D52 -0.96318 0.00016 0.00000 0.00385 0.00385 -0.95933 D53 0.99296 -0.00011 0.00000 -0.00017 -0.00021 0.99275 D54 -3.04153 -0.00020 0.00000 -0.00547 -0.00545 -3.04698 D55 -1.02125 -0.00009 0.00000 -0.00071 -0.00057 -1.02182 D56 -1.12898 -0.00003 0.00000 -0.00016 -0.00019 -1.12917 D57 1.11972 -0.00012 0.00000 -0.00547 -0.00544 1.11428 D58 3.14000 -0.00001 0.00000 -0.00071 -0.00055 3.13945 D59 3.11001 -0.00003 0.00000 -0.00061 -0.00066 3.10935 D60 -0.92448 -0.00012 0.00000 -0.00591 -0.00591 -0.93039 D61 1.09580 -0.00001 0.00000 -0.00115 -0.00103 1.09478 D62 2.00425 0.00016 0.00000 0.06483 0.06473 2.06898 D63 -2.16410 0.00022 0.00000 0.06456 0.06465 -2.09945 D64 -0.08213 0.00009 0.00000 0.06711 0.06710 -0.01503 D65 -2.00425 -0.00016 0.00000 -0.06485 -0.06475 -2.06900 D66 2.16410 -0.00022 0.00000 -0.06457 -0.06466 2.09943 D67 0.08213 -0.00009 0.00000 -0.06713 -0.06712 0.01501 D68 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D69 1.77100 -0.00014 0.00000 0.00110 0.00109 1.77210 D70 -1.94679 -0.00071 0.00000 -0.00136 -0.00140 -1.94820 D71 -1.77099 0.00014 0.00000 -0.00110 -0.00109 -1.77208 D72 0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 D73 2.56540 -0.00058 0.00000 -0.00244 -0.00247 2.56293 D74 1.94678 0.00071 0.00000 0.00131 0.00136 1.94814 D75 -2.56539 0.00058 0.00000 0.00244 0.00247 -2.56292 D76 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D77 1.93558 0.00018 0.00000 0.04149 0.04148 1.97706 D78 -0.05132 0.00006 0.00000 0.04196 0.04196 -0.00936 D79 -2.69330 0.00058 0.00000 0.04742 0.04747 -2.64583 D80 -1.93556 -0.00019 0.00000 -0.04149 -0.04147 -1.97703 D81 0.05133 -0.00006 0.00000 -0.04192 -0.04192 0.00942 D82 2.69329 -0.00058 0.00000 -0.04742 -0.04747 2.64582 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178890 0.001800 NO RMS Displacement 0.023915 0.001200 NO Predicted change in Energy=-9.481055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278687 1.757554 0.065369 2 6 0 -2.278873 3.169044 0.065697 3 6 0 -1.928750 3.830146 -1.097834 4 6 0 -0.893387 3.243073 -2.035136 5 6 0 -0.893215 1.684847 -2.035529 6 6 0 -1.928389 1.097075 -1.098459 7 1 0 -2.762987 1.217058 0.875241 8 1 0 -2.763317 3.709038 0.875816 9 1 0 -2.066051 4.908863 -1.154226 10 1 0 0.095337 3.603324 -1.718918 11 1 0 0.095611 1.324656 -1.719562 12 1 0 -2.065424 0.018351 -1.155352 13 1 0 -1.034269 1.291783 -3.051356 14 1 0 -1.034463 3.636616 -3.050774 15 6 0 -5.525407 2.463289 -1.229538 16 6 0 -3.716194 1.772571 -2.394481 17 6 0 -3.716317 3.154883 -2.394160 18 1 0 -5.556228 2.463041 -0.132915 19 1 0 -3.359640 1.121504 -3.180078 20 1 0 -3.359909 3.806362 -3.179483 21 1 0 -6.547893 2.463271 -1.637499 22 8 0 -4.823470 3.613001 -1.690564 23 8 0 -4.823229 1.313919 -1.691066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402319 1.383273 0.000000 4 C 2.921977 2.517648 1.514981 0.000000 5 C 2.517656 2.921992 2.560062 1.558226 0.000000 6 C 1.383270 2.402322 2.733071 2.560059 1.514979 7 H 1.087462 2.167943 3.378935 4.008795 3.491054 8 H 2.167944 1.087462 2.146268 3.491047 4.008811 9 H 3.385761 2.135527 1.088881 2.219459 3.542106 10 H 3.496646 3.001720 2.129348 1.098794 2.181291 11 H 3.001777 3.496725 3.280558 2.181290 1.098795 12 H 2.135525 3.385762 3.814678 3.542107 2.219458 13 H 3.388140 3.845668 3.325602 2.204559 1.098316 14 H 3.845688 3.388151 2.156659 1.098316 2.204557 15 C 3.565956 3.565909 3.849882 4.765781 4.765795 16 C 2.849125 3.173091 3.018255 3.203084 2.847060 17 C 3.173105 2.849095 2.309078 2.847036 3.203050 18 H 3.358468 3.358414 3.994826 5.095977 5.096000 19 H 3.479360 3.986921 3.704043 3.448819 2.776797 20 H 3.986944 3.479368 2.526271 2.776788 3.448772 21 H 4.650153 4.650110 4.847274 5.721857 5.721866 22 O 3.605816 3.123544 2.962749 3.962465 4.391319 23 O 3.123552 3.605753 3.880893 4.391319 3.962481 6 7 8 9 10 6 C 0.000000 7 H 2.146262 0.000000 8 H 3.378938 2.491980 0.000000 9 H 3.814680 4.270114 2.459031 0.000000 10 H 3.280506 4.538055 3.862088 2.587452 0.000000 11 H 2.129351 3.862144 4.538142 4.223615 2.278668 12 H 1.088881 2.459024 4.270113 4.890512 4.223568 13 H 2.156656 4.290945 4.924978 4.212712 2.897347 14 H 3.325643 4.925002 4.290955 2.505929 1.746824 15 C 3.849969 3.689736 3.689654 4.237175 5.756035 16 C 2.309159 3.450837 3.918255 3.754668 4.282033 17 C 3.018295 3.918288 3.450803 2.708738 3.896891 18 H 3.994916 3.220411 3.220310 4.382516 5.979618 19 H 2.526305 4.100090 4.847805 4.485704 4.497920 20 H 3.704071 4.847844 4.100103 2.644095 3.756753 21 H 4.847358 4.710883 4.710807 5.128487 6.740835 22 O 3.880975 4.070563 3.292379 3.093586 4.918898 23 O 2.962821 3.292402 4.070469 4.562220 5.425352 11 12 13 14 15 11 H 0.000000 12 H 2.587439 0.000000 13 H 1.746822 2.505941 0.000000 14 H 2.897300 4.212759 2.344832 0.000000 15 C 5.756080 4.237300 4.986157 4.986199 0.000000 16 C 3.896922 2.708831 2.802741 3.331225 2.259964 17 C 4.282010 3.754720 3.331130 2.802776 2.259967 18 H 5.979686 4.382647 5.507926 5.507952 1.097056 19 H 3.756746 2.644136 2.335147 3.427675 3.208667 20 H 4.497871 4.485735 3.427553 2.335183 3.208662 21 H 6.740870 5.128609 5.811318 5.811368 1.100867 22 O 5.425377 4.562321 4.647348 4.025830 1.423762 23 O 4.918935 3.093699 4.025804 4.647416 1.423767 16 17 18 19 20 16 C 0.000000 17 C 1.382312 0.000000 18 H 2.996190 2.996188 0.000000 19 H 1.080825 2.208963 3.988725 0.000000 20 H 2.208953 1.080826 3.988722 2.684858 0.000000 21 H 3.011413 3.011425 1.801991 3.787459 3.787460 22 O 2.260253 1.389498 2.070172 3.251001 2.096731 23 O 1.389490 2.260252 2.070170 2.096730 3.250994 21 22 23 21 H 0.000000 22 O 2.073241 0.000000 23 O 2.073245 2.299082 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 0.795413 -0.705795 1.472195 2 6 0 0.795361 0.705696 1.472237 3 6 0 1.091921 1.366528 0.293764 4 6 0 2.083251 0.779166 -0.689820 5 6 0 2.083272 -0.779060 -0.689897 6 6 0 1.092021 -1.366543 0.293691 7 1 0 0.348640 -1.246079 2.303496 8 1 0 0.348548 1.245900 2.303568 9 1 0 0.952274 2.445246 0.243491 10 1 0 3.085442 1.139388 -0.419261 11 1 0 3.085493 -1.139280 -0.419442 12 1 0 0.952434 -2.445266 0.243354 13 1 0 1.895840 -1.172317 -1.698122 14 1 0 1.895873 1.172515 -1.698019 15 6 0 -2.507111 -0.000017 0.327094 16 6 0 -0.753169 -0.691143 -0.919289 17 6 0 -0.753161 0.691169 -0.919250 18 1 0 -2.487709 -0.000038 1.423978 19 1 0 -0.432999 -1.342404 -1.720246 20 1 0 -0.433013 1.342454 -1.720197 21 1 0 -3.547197 -0.000022 -0.033643 22 8 0 -1.826912 1.149535 -0.165814 23 8 0 -1.826890 -1.149547 -0.165849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294132 1.0021314 0.9342822 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8479990529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000013 -0.002197 0.000004 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490276865 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113898 -0.000066319 -0.000098608 2 6 0.000114312 0.000066744 -0.000098943 3 6 0.000053828 0.000023150 0.000090779 4 6 -0.000069457 -0.000079741 -0.000036135 5 6 -0.000068887 0.000079947 -0.000036010 6 6 0.000053103 -0.000023419 0.000090080 7 1 -0.000005461 -0.000016006 -0.000026683 8 1 -0.000005607 0.000015933 -0.000026717 9 1 -0.000002556 -0.000012741 -0.000034489 10 1 -0.000041839 -0.000015326 0.000016455 11 1 -0.000041927 0.000015339 0.000016435 12 1 -0.000002559 0.000012748 -0.000034552 13 1 0.000024771 0.000015255 0.000009739 14 1 0.000024750 -0.000015250 0.000009642 15 6 -0.000012706 -0.000000555 0.000305923 16 6 -0.000091449 0.000198255 -0.000087015 17 6 -0.000093530 -0.000198122 -0.000088424 18 1 -0.000162892 0.000000083 -0.000376489 19 1 0.000048320 -0.000072411 0.000104664 20 1 0.000048421 0.000072411 0.000104872 21 1 0.000007662 0.000000060 -0.000180849 22 8 0.000055787 -0.000158843 0.000188067 23 8 0.000054018 0.000158808 0.000188258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376489 RMS 0.000099554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371365 RMS 0.000069774 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07504 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41536 0.41725 0.43840 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56184 -0.56181 0.17440 -0.17438 -0.15276 D79 R21 D5 D11 D17 1 0.15273 0.12458 0.11762 -0.11760 0.11189 RFO step: Lambda0=2.238246306D-07 Lambda=-1.56445885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03941584 RMS(Int)= 0.00175897 Iteration 2 RMS(Cart)= 0.00212102 RMS(Int)= 0.00049852 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R2 2.61400 -0.00015 0.00000 0.00002 -0.00006 2.61395 R3 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R4 2.61401 -0.00015 0.00000 -0.00003 -0.00011 2.61390 R5 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R6 2.86290 -0.00005 0.00000 -0.00016 -0.00004 2.86286 R7 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R8 4.36352 0.00002 0.00000 -0.00253 -0.00257 4.36095 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R11 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07560 R12 2.86290 -0.00005 0.00000 -0.00012 -0.00001 2.86289 R13 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R14 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R15 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R16 4.36368 0.00002 0.00000 -0.00353 -0.00357 4.36011 R17 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R18 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R19 2.69052 -0.00011 0.00000 -0.00268 -0.00277 2.68775 R20 2.69053 -0.00011 0.00000 -0.00275 -0.00284 2.68769 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04302 R23 2.62576 0.00005 0.00000 0.00009 0.00012 2.62588 R24 2.04247 -0.00002 0.00000 0.00054 0.00054 2.04301 R25 2.62577 0.00005 0.00000 -0.00003 0.00000 2.62577 A1 2.06884 0.00000 0.00000 -0.00019 -0.00011 2.06873 A2 2.09070 0.00002 0.00000 0.00048 0.00043 2.09112 A3 2.09677 -0.00003 0.00000 0.00041 0.00037 2.09713 A4 2.06883 0.00000 0.00000 -0.00013 -0.00005 2.06878 A5 2.09070 0.00002 0.00000 0.00047 0.00041 2.09111 A6 2.09677 -0.00003 0.00000 0.00038 0.00034 2.09711 A7 2.10387 -0.00002 0.00000 0.00075 0.00071 2.10458 A8 2.07729 0.00002 0.00000 -0.00008 -0.00018 2.07711 A9 1.70774 0.00006 0.00000 -0.00308 -0.00296 1.70478 A10 2.02420 0.00000 0.00000 -0.00090 -0.00076 2.02344 A11 1.63926 -0.00007 0.00000 0.00206 0.00190 1.64115 A12 1.73455 0.00000 0.00000 0.00172 0.00175 1.73630 A13 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A14 1.88584 -0.00003 0.00000 0.00006 0.00007 1.88591 A15 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A16 1.90481 0.00000 0.00000 0.00030 0.00029 1.90509 A17 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93702 A18 1.83820 0.00001 0.00000 -0.00010 -0.00011 1.83809 A19 1.96898 0.00002 0.00000 0.00001 -0.00003 1.96894 A20 1.90480 0.00000 0.00000 0.00032 0.00030 1.90511 A21 1.93703 -0.00001 0.00000 -0.00006 -0.00002 1.93700 A22 1.88584 -0.00003 0.00000 0.00001 0.00003 1.88587 A23 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A24 1.83819 0.00001 0.00000 -0.00007 -0.00008 1.83811 A25 2.10389 -0.00002 0.00000 0.00062 0.00059 2.10448 A26 2.07729 0.00002 0.00000 -0.00010 -0.00020 2.07709 A27 1.70770 0.00006 0.00000 -0.00285 -0.00273 1.70497 A28 2.02420 0.00000 0.00000 -0.00093 -0.00078 2.02342 A29 1.63922 -0.00007 0.00000 0.00229 0.00212 1.64134 A30 1.73457 0.00000 0.00000 0.00166 0.00169 1.73626 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91528 0.00006 0.00000 -0.00202 -0.00131 1.91397 A33 1.91527 0.00006 0.00000 -0.00196 -0.00125 1.91403 A34 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A35 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A36 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A37 1.86760 0.00000 0.00000 0.00021 0.00024 1.86784 A38 1.54712 -0.00014 0.00000 -0.00084 -0.00095 1.54617 A39 1.80920 0.00017 0.00000 -0.00680 -0.00627 1.80293 A40 2.21752 0.00009 0.00000 0.00077 0.00101 2.21853 A41 1.90699 -0.00006 0.00000 -0.00076 -0.00165 1.90534 A42 2.01745 -0.00004 0.00000 0.00401 0.00448 2.02193 A43 1.86764 0.00000 0.00000 -0.00002 0.00001 1.86764 A44 1.54716 -0.00014 0.00000 -0.00115 -0.00126 1.54589 A45 1.80920 0.00017 0.00000 -0.00681 -0.00628 1.80291 A46 2.21750 0.00009 0.00000 0.00093 0.00117 2.21868 A47 1.90698 -0.00006 0.00000 -0.00068 -0.00158 1.90541 A48 2.01744 -0.00004 0.00000 0.00410 0.00457 2.02201 A49 1.86561 0.00011 0.00000 0.00169 -0.00175 1.86386 A50 1.86561 0.00011 0.00000 0.00170 -0.00173 1.86388 D1 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D2 2.89498 -0.00002 0.00000 0.00320 0.00315 2.89813 D3 -2.89498 0.00002 0.00000 -0.00326 -0.00321 -2.89819 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58569 0.00000 0.00000 -0.00085 -0.00084 0.58485 D6 -2.98586 0.00000 0.00000 -0.00213 -0.00206 -2.98793 D7 -1.14724 0.00004 0.00000 -0.00194 -0.00180 -1.14904 D8 -2.80339 -0.00002 0.00000 0.00237 0.00233 -2.80107 D9 -0.09177 -0.00001 0.00000 0.00109 0.00110 -0.09066 D10 1.74686 0.00003 0.00000 0.00128 0.00137 1.74822 D11 -0.58573 0.00000 0.00000 0.00115 0.00114 -0.58459 D12 2.98588 0.00000 0.00000 0.00197 0.00191 2.98780 D13 1.14726 -0.00004 0.00000 0.00186 0.00171 1.14898 D14 2.80336 0.00002 0.00000 -0.00214 -0.00210 2.80126 D15 0.09179 0.00001 0.00000 -0.00132 -0.00133 0.09046 D16 -1.74683 -0.00003 0.00000 -0.00144 -0.00153 -1.74835 D17 0.55495 0.00000 0.00000 -0.00120 -0.00123 0.55372 D18 -1.55237 0.00001 0.00000 -0.00162 -0.00162 -1.55399 D19 2.73084 0.00001 0.00000 -0.00142 -0.00142 2.72943 D20 -3.00419 0.00001 0.00000 -0.00182 -0.00186 -3.00605 D21 1.17167 0.00002 0.00000 -0.00225 -0.00225 1.16942 D22 -0.82830 0.00002 0.00000 -0.00204 -0.00205 -0.83035 D23 -1.21652 -0.00003 0.00000 0.00101 0.00095 -1.21557 D24 2.95934 -0.00001 0.00000 0.00059 0.00056 2.95990 D25 0.95937 -0.00002 0.00000 0.00079 0.00076 0.96013 D26 -0.99270 0.00003 0.00000 -0.00162 -0.00146 -0.99417 D27 3.04703 -0.00001 0.00000 -0.00218 -0.00225 3.04478 D28 1.02187 0.00005 0.00000 -0.00549 -0.00607 1.01580 D29 1.12921 0.00001 0.00000 -0.00095 -0.00084 1.12837 D30 -1.11424 -0.00003 0.00000 -0.00151 -0.00162 -1.11586 D31 -3.13940 0.00003 0.00000 -0.00482 -0.00545 3.13834 D32 -3.10930 0.00000 0.00000 -0.00114 -0.00091 -3.11021 D33 0.93043 -0.00004 0.00000 -0.00170 -0.00169 0.92874 D34 -1.09473 0.00002 0.00000 -0.00501 -0.00552 -1.10025 D35 -0.00006 0.00000 0.00000 0.00038 0.00038 0.00032 D36 -2.09653 0.00002 0.00000 0.00014 0.00017 -2.09637 D37 2.16845 0.00003 0.00000 0.00008 0.00009 2.16854 D38 2.09640 -0.00002 0.00000 0.00067 0.00065 2.09705 D39 -0.00007 0.00000 0.00000 0.00043 0.00043 0.00036 D40 -2.01827 0.00000 0.00000 0.00036 0.00036 -2.01792 D41 -2.16858 -0.00003 0.00000 0.00069 0.00068 -2.16790 D42 2.01814 0.00000 0.00000 0.00045 0.00046 2.01860 D43 -0.00006 0.00000 0.00000 0.00039 0.00039 0.00033 D44 -0.55485 0.00000 0.00000 0.00055 0.00058 -0.55427 D45 3.00424 -0.00001 0.00000 0.00161 0.00165 3.00589 D46 1.21657 0.00003 0.00000 -0.00127 -0.00121 1.21536 D47 1.55248 -0.00001 0.00000 0.00097 0.00096 1.55344 D48 -1.17162 -0.00002 0.00000 0.00202 0.00202 -1.16959 D49 -2.95929 0.00001 0.00000 -0.00086 -0.00083 -2.96012 D50 -2.73074 -0.00001 0.00000 0.00078 0.00078 -2.72996 D51 0.82835 -0.00002 0.00000 0.00184 0.00185 0.83019 D52 -0.95933 0.00002 0.00000 -0.00104 -0.00101 -0.96033 D53 0.99275 -0.00003 0.00000 0.00136 0.00121 0.99395 D54 -3.04698 0.00001 0.00000 0.00192 0.00198 -3.04501 D55 -1.02182 -0.00005 0.00000 0.00522 0.00579 -1.01603 D56 -1.12917 -0.00001 0.00000 0.00073 0.00062 -1.12855 D57 1.11428 0.00003 0.00000 0.00128 0.00140 1.11568 D58 3.13945 -0.00003 0.00000 0.00458 0.00521 -3.13853 D59 3.10935 0.00000 0.00000 0.00091 0.00068 3.11002 D60 -0.93039 0.00004 0.00000 0.00146 0.00145 -0.92894 D61 1.09478 -0.00002 0.00000 0.00476 0.00526 1.10004 D62 2.06898 0.00016 0.00000 0.13471 0.13429 2.20327 D63 -2.09945 0.00019 0.00000 0.13392 0.13430 -1.96516 D64 -0.01503 0.00010 0.00000 0.13791 0.13781 0.12278 D65 -2.06900 -0.00016 0.00000 -0.13452 -0.13410 -2.20310 D66 2.09943 -0.00019 0.00000 -0.13377 -0.13415 1.96528 D67 0.01501 -0.00010 0.00000 -0.13776 -0.13766 -0.12265 D68 -0.00003 0.00000 0.00000 0.00015 0.00015 0.00013 D69 1.77210 -0.00014 0.00000 -0.00097 -0.00098 1.77111 D70 -1.94820 -0.00018 0.00000 0.00837 0.00815 -1.94005 D71 -1.77208 0.00014 0.00000 0.00074 0.00076 -1.77133 D72 0.00004 0.00000 0.00000 -0.00038 -0.00038 -0.00034 D73 2.56293 -0.00003 0.00000 0.00896 0.00875 2.57169 D74 1.94814 0.00018 0.00000 -0.00796 -0.00774 1.94039 D75 -2.56292 0.00003 0.00000 -0.00909 -0.00888 -2.57181 D76 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00022 D77 1.97706 0.00013 0.00000 0.08254 0.08238 2.05944 D78 -0.00936 0.00006 0.00000 0.08594 0.08584 0.07648 D79 -2.64583 0.00005 0.00000 0.07932 0.07940 -2.56644 D80 -1.97703 -0.00013 0.00000 -0.08270 -0.08254 -2.05957 D81 0.00942 -0.00007 0.00000 -0.08634 -0.08624 -0.07682 D82 2.64582 -0.00005 0.00000 -0.07913 -0.07921 2.56660 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300858 0.001800 NO RMS Displacement 0.039301 0.001200 NO Predicted change in Energy=-9.003995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249599 1.757711 0.072195 2 6 0 -2.249620 3.169007 0.072544 3 6 0 -1.913674 3.830002 -1.095153 4 6 0 -0.891139 3.242903 -2.046382 5 6 0 -0.890971 1.684991 -2.046629 6 6 0 -1.913694 1.097358 -1.095905 7 1 0 -2.721208 1.216945 0.889103 8 1 0 -2.721250 3.709342 0.889727 9 1 0 -2.049900 4.909025 -1.149090 10 1 0 0.101688 3.603454 -1.743978 11 1 0 0.101818 1.324547 -1.743985 12 1 0 -2.049766 0.018340 -1.150359 13 1 0 -1.045725 1.291840 -3.060470 14 1 0 -1.046308 3.636357 -3.060045 15 6 0 -5.562009 2.463130 -1.255285 16 6 0 -3.720089 1.772592 -2.362593 17 6 0 -3.720392 3.154894 -2.362258 18 1 0 -5.715435 2.462789 -0.170361 19 1 0 -3.375507 1.120528 -3.153099 20 1 0 -3.375866 3.807609 -3.152241 21 1 0 -6.534534 2.463180 -1.775659 22 8 0 -4.811121 3.610792 -1.632069 23 8 0 -4.810847 1.315930 -1.632817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411297 0.000000 3 C 2.402070 1.383218 0.000000 4 C 2.922256 2.518091 1.514959 0.000000 5 C 2.518050 2.922179 2.559746 1.557911 0.000000 6 C 1.383240 2.402051 2.732643 2.559763 1.514976 7 H 1.087281 2.167881 3.378971 4.008831 3.491040 8 H 2.167874 1.087283 2.146273 3.491076 4.008754 9 H 3.385588 2.135402 1.088926 2.218969 3.541622 10 H 3.497685 3.002857 2.129315 1.098704 2.181162 11 H 3.002549 3.497295 3.280319 2.181169 1.098700 12 H 2.135411 3.385578 3.814490 3.541621 2.218971 13 H 3.388205 3.845633 3.325367 2.204295 1.098358 14 H 3.845537 3.388140 2.156530 1.098361 2.204307 15 C 3.637565 3.637762 3.899273 4.801136 4.801075 16 C 2.844425 3.168935 3.017031 3.203867 2.848055 17 C 3.168898 2.844579 2.307716 2.848191 3.204038 18 H 3.545135 3.545365 4.144623 5.234679 5.234578 19 H 3.475082 3.983549 3.703153 3.449838 2.777736 20 H 3.983409 3.474979 2.523909 2.777712 3.450013 21 H 4.719419 4.719590 4.866583 5.703434 5.703403 22 O 3.591632 3.108402 2.954916 3.958946 4.387271 23 O 3.108412 3.591940 3.873403 4.387296 3.958899 6 7 8 9 10 6 C 0.000000 7 H 2.146307 0.000000 8 H 3.378955 2.492397 0.000000 9 H 3.814471 4.270403 2.459010 0.000000 10 H 3.280591 4.538422 3.862201 2.586066 0.000000 11 H 2.129298 3.861891 4.537995 4.222828 2.278907 12 H 1.088927 2.459043 4.270403 4.890686 4.223053 13 H 2.156550 4.290918 4.925013 4.212572 2.897113 14 H 3.325165 4.924897 4.290858 2.505719 1.746714 15 C 3.898837 3.771144 3.771476 4.281191 5.797984 16 C 2.307272 3.446743 3.914877 3.754908 4.282606 17 C 3.016829 3.914763 3.446898 2.709114 3.897661 18 H 4.144184 3.411743 3.412158 4.514215 6.133213 19 H 2.523783 4.095950 4.845044 4.486201 4.499047 20 H 3.702961 4.844850 4.095813 2.642710 3.757428 21 H 4.866178 4.816173 4.816465 5.146522 6.733547 22 O 3.872971 4.056421 3.276695 3.089178 4.914088 23 O 2.954580 3.276656 4.056854 4.557099 5.420158 11 12 13 14 15 11 H 0.000000 12 H 2.586094 0.000000 13 H 1.746728 2.505678 0.000000 14 H 2.897356 4.212348 2.344517 0.000000 15 C 5.797769 4.280638 5.002742 5.002517 0.000000 16 C 3.897486 2.708670 2.805419 3.333041 2.257352 17 C 4.282723 3.754685 3.333513 2.805251 2.257317 18 H 6.132888 4.513630 5.615161 5.615005 1.095719 19 H 3.757528 2.642608 2.337907 3.429755 3.191406 20 H 4.499230 4.486048 3.430316 2.337663 3.191439 21 H 6.733398 5.146007 5.757586 5.757309 1.102993 22 O 5.420001 4.556626 4.647157 4.026609 1.422297 23 O 4.913930 3.088701 4.026775 4.646839 1.422266 16 17 18 19 20 16 C 0.000000 17 C 1.382302 0.000000 18 H 3.043626 3.043620 0.000000 19 H 1.081122 2.209756 4.021648 0.000000 20 H 2.209825 1.081113 4.021657 2.687081 0.000000 21 H 2.956772 2.956681 1.802195 3.698581 3.698600 22 O 2.258981 1.389500 2.066951 3.252067 2.099908 23 O 1.389556 2.258974 2.066964 2.099915 3.252119 21 22 23 21 H 0.000000 22 O 2.075520 0.000000 23 O 2.075496 2.294862 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 0.810587 -0.705413 1.470731 2 6 0 0.810814 0.705884 1.470517 3 6 0 1.099953 1.366359 0.290067 4 6 0 2.083573 0.778702 -0.701017 5 6 0 2.083474 -0.779210 -0.700648 6 6 0 1.099450 -1.366284 0.290409 7 1 0 0.371901 -1.245772 2.306044 8 1 0 0.372296 1.246625 2.305673 9 1 0 0.961860 2.445386 0.241184 10 1 0 3.087748 1.139191 -0.438661 11 1 0 3.087500 -1.139715 -0.437763 12 1 0 0.961133 -2.445299 0.241865 13 1 0 1.888275 -1.172731 -1.707340 14 1 0 1.888098 1.171786 -1.707829 15 6 0 -2.552093 0.000086 0.276358 16 6 0 -0.755994 -0.691220 -0.903374 17 6 0 -0.756054 0.691082 -0.903580 18 1 0 -2.662055 0.000199 1.366545 19 1 0 -0.443375 -1.343657 -1.706754 20 1 0 -0.443255 1.343424 -1.706955 21 1 0 -3.544630 0.000109 -0.204750 22 8 0 -1.816667 1.147465 -0.130581 23 8 0 -1.816803 -1.147398 -0.130423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399514 0.9975083 0.9284143 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5649544363 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 -0.000519 0.000036 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490424318 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106813 -0.000188501 -0.000140661 2 6 0.000108596 0.000186209 -0.000134286 3 6 0.000014993 0.000051763 0.000138107 4 6 -0.000203303 -0.000072611 -0.000066150 5 6 -0.000209623 0.000071009 -0.000066483 6 6 0.000022892 -0.000048917 0.000144911 7 1 -0.000134776 0.000004517 -0.000062060 8 1 -0.000133466 -0.000004172 -0.000061602 9 1 -0.000034697 -0.000012416 -0.000011696 10 1 -0.000006178 0.000024003 0.000033150 11 1 -0.000005446 -0.000023912 0.000033252 12 1 -0.000036863 0.000012917 -0.000012881 13 1 -0.000008141 0.000021353 0.000005583 14 1 -0.000008079 -0.000021521 0.000006058 15 6 -0.000053783 0.000004455 0.000166489 16 6 0.000111991 -0.000040617 -0.000594284 17 6 0.000133462 0.000041453 -0.000585199 18 1 0.000088374 -0.000000538 -0.000217129 19 1 0.000195219 0.000017131 0.000082898 20 1 0.000192430 -0.000017978 0.000080025 21 1 0.000221411 0.000000782 -0.000313993 22 8 -0.000189249 0.000466937 0.000787916 23 8 -0.000172576 -0.000471345 0.000788033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788033 RMS 0.000213055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443623 RMS 0.000106642 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35270 0.35273 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41533 0.41664 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56173 -0.56171 0.17480 -0.17477 -0.15236 D79 R21 D5 D11 D17 1 0.15235 0.12434 0.11766 -0.11765 0.11195 RFO step: Lambda0=5.218230768D-09 Lambda=-4.49550464D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897973 RMS(Int)= 0.03249881 Iteration 2 RMS(Cart)= 0.04401535 RMS(Int)= 0.00454938 Iteration 3 RMS(Cart)= 0.00269506 RMS(Int)= 0.00386307 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00386307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66696 0.00019 0.00000 -0.00035 -0.00132 2.66565 R2 2.61395 -0.00016 0.00000 -0.00141 -0.00187 2.61207 R3 2.05466 0.00001 0.00000 -0.00083 -0.00083 2.05384 R4 2.61390 -0.00015 0.00000 -0.00099 -0.00145 2.61245 R5 2.05467 0.00001 0.00000 -0.00086 -0.00086 2.05381 R6 2.86286 -0.00010 0.00000 -0.00066 0.00022 2.86308 R7 2.05777 -0.00001 0.00000 0.00014 0.00014 2.05792 R8 4.36095 -0.00028 0.00000 -0.02394 -0.02432 4.33663 R9 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R10 2.07625 0.00001 0.00000 0.00009 0.00009 2.07634 R11 2.07560 -0.00001 0.00000 0.00016 0.00016 2.07576 R12 2.86289 -0.00010 0.00000 -0.00095 -0.00007 2.86282 R13 2.07624 0.00001 0.00000 0.00016 0.00016 2.07640 R14 2.07560 -0.00001 0.00000 0.00020 0.00020 2.07579 R15 2.05777 -0.00001 0.00000 0.00012 0.00012 2.05789 R16 4.36011 -0.00028 0.00000 -0.01688 -0.01727 4.34284 R17 2.07061 -0.00023 0.00000 -0.00720 -0.00720 2.06340 R18 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09379 R19 2.68775 0.00007 0.00000 -0.00523 -0.00585 2.68191 R20 2.68769 0.00007 0.00000 -0.00468 -0.00535 2.68234 R21 2.61217 0.00020 0.00000 0.00171 0.00119 2.61336 R22 2.04302 -0.00001 0.00000 0.00121 0.00121 2.04423 R23 2.62588 0.00043 0.00000 0.00667 0.00689 2.63277 R24 2.04301 -0.00001 0.00000 0.00137 0.00137 2.04437 R25 2.62577 0.00044 0.00000 0.00763 0.00792 2.63370 A1 2.06873 0.00002 0.00000 0.00012 0.00075 2.06948 A2 2.09112 0.00001 0.00000 -0.00059 -0.00100 2.09012 A3 2.09713 -0.00003 0.00000 -0.00017 -0.00046 2.09667 A4 2.06878 0.00001 0.00000 -0.00032 0.00030 2.06908 A5 2.09111 0.00001 0.00000 -0.00047 -0.00088 2.09023 A6 2.09711 -0.00003 0.00000 0.00001 -0.00028 2.09683 A7 2.10458 -0.00001 0.00000 0.00274 0.00240 2.10698 A8 2.07711 0.00001 0.00000 -0.00089 -0.00160 2.07550 A9 1.70478 -0.00004 0.00000 -0.01054 -0.00974 1.69504 A10 2.02344 0.00004 0.00000 -0.00040 0.00070 2.02414 A11 1.64115 -0.00005 0.00000 0.00682 0.00558 1.64673 A12 1.73630 0.00000 0.00000 0.00073 0.00101 1.73731 A13 1.96894 0.00003 0.00000 -0.00017 -0.00045 1.96849 A14 1.88591 -0.00004 0.00000 0.00061 0.00069 1.88660 A15 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92234 A16 1.90509 0.00000 0.00000 0.00087 0.00078 1.90588 A17 1.93702 -0.00001 0.00000 -0.00024 0.00002 1.93703 A18 1.83809 0.00001 0.00000 0.00010 0.00006 1.83814 A19 1.96894 0.00003 0.00000 -0.00015 -0.00044 1.96850 A20 1.90511 0.00000 0.00000 0.00073 0.00064 1.90575 A21 1.93700 -0.00001 0.00000 -0.00012 0.00013 1.93713 A22 1.88587 -0.00004 0.00000 0.00084 0.00093 1.88680 A23 1.92336 0.00000 0.00000 -0.00111 -0.00103 1.92234 A24 1.83811 0.00001 0.00000 -0.00012 -0.00016 1.83795 A25 2.10448 -0.00001 0.00000 0.00354 0.00319 2.10767 A26 2.07709 0.00001 0.00000 -0.00064 -0.00137 2.07572 A27 1.70497 -0.00004 0.00000 -0.01216 -0.01136 1.69361 A28 2.02342 0.00003 0.00000 -0.00014 0.00096 2.02438 A29 1.64134 -0.00005 0.00000 0.00544 0.00420 1.64554 A30 1.73626 0.00000 0.00000 0.00065 0.00094 1.73719 A31 1.92162 0.00022 0.00000 0.00793 0.00762 1.92925 A32 1.91397 -0.00014 0.00000 -0.00569 0.00029 1.91426 A33 1.91403 -0.00014 0.00000 -0.00623 -0.00024 1.91379 A34 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A35 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92825 A36 1.87728 0.00041 0.00000 -0.00748 -0.02886 1.84842 A37 1.86784 0.00001 0.00000 0.00008 0.00037 1.86820 A38 1.54617 -0.00002 0.00000 -0.00318 -0.00366 1.54251 A39 1.80293 -0.00019 0.00000 -0.03063 -0.02623 1.77671 A40 2.21853 -0.00001 0.00000 0.00446 0.00585 2.22438 A41 1.90534 0.00006 0.00000 -0.00498 -0.01202 1.89333 A42 2.02193 0.00006 0.00000 0.01866 0.02219 2.04412 A43 1.86764 0.00001 0.00000 0.00190 0.00216 1.86981 A44 1.54589 -0.00002 0.00000 -0.00076 -0.00126 1.54463 A45 1.80291 -0.00019 0.00000 -0.03026 -0.02582 1.77709 A46 2.21868 -0.00001 0.00000 0.00315 0.00456 2.22323 A47 1.90541 0.00005 0.00000 -0.00561 -0.01257 1.89284 A48 2.02201 0.00006 0.00000 0.01794 0.02151 2.04352 A49 1.86386 -0.00027 0.00000 -0.01862 -0.04438 1.81948 A50 1.86388 -0.00027 0.00000 -0.01879 -0.04471 1.81917 D1 -0.00007 0.00000 0.00000 0.00073 0.00073 0.00067 D2 2.89813 -0.00005 0.00000 -0.00283 -0.00321 2.89492 D3 -2.89819 0.00005 0.00000 0.00364 0.00402 -2.89417 D4 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D5 0.58485 -0.00009 0.00000 -0.00644 -0.00639 0.57846 D6 -2.98793 0.00002 0.00000 0.00070 0.00117 -2.98676 D7 -1.14904 -0.00001 0.00000 -0.00616 -0.00503 -1.15407 D8 -2.80107 -0.00013 0.00000 -0.00942 -0.00977 -2.81084 D9 -0.09066 -0.00003 0.00000 -0.00228 -0.00221 -0.09287 D10 1.74822 -0.00005 0.00000 -0.00914 -0.00841 1.73982 D11 -0.58459 0.00009 0.00000 0.00425 0.00420 -0.58039 D12 2.98780 -0.00002 0.00000 0.00058 0.00011 2.98791 D13 1.14898 0.00001 0.00000 0.00642 0.00530 1.15428 D14 2.80126 0.00013 0.00000 0.00790 0.00824 2.80950 D15 0.09046 0.00003 0.00000 0.00423 0.00416 0.09462 D16 -1.74835 0.00005 0.00000 0.01007 0.00935 -1.73901 D17 0.55372 -0.00008 0.00000 -0.00310 -0.00333 0.55039 D18 -1.55399 -0.00007 0.00000 -0.00450 -0.00450 -1.55849 D19 2.72943 -0.00007 0.00000 -0.00437 -0.00442 2.72501 D20 -3.00605 0.00002 0.00000 0.00032 0.00008 -3.00597 D21 1.16942 0.00003 0.00000 -0.00108 -0.00109 1.16833 D22 -0.83035 0.00003 0.00000 -0.00095 -0.00100 -0.83136 D23 -1.21557 0.00000 0.00000 0.00458 0.00423 -1.21135 D24 2.95990 0.00001 0.00000 0.00318 0.00306 2.96296 D25 0.96013 0.00001 0.00000 0.00330 0.00314 0.96327 D26 -0.99417 0.00000 0.00000 -0.00412 -0.00294 -0.99711 D27 3.04478 0.00002 0.00000 -0.00760 -0.00780 3.03699 D28 1.01580 -0.00002 0.00000 -0.02323 -0.02745 0.98835 D29 1.12837 -0.00002 0.00000 -0.00169 -0.00100 1.12737 D30 -1.11586 0.00000 0.00000 -0.00517 -0.00586 -1.12172 D31 3.13834 -0.00004 0.00000 -0.02080 -0.02551 3.11282 D32 -3.11021 0.00001 0.00000 -0.00046 0.00115 -3.10907 D33 0.92874 0.00002 0.00000 -0.00394 -0.00371 0.92503 D34 -1.10025 -0.00002 0.00000 -0.01957 -0.02336 -1.12361 D35 0.00032 0.00000 0.00000 -0.00218 -0.00218 -0.00185 D36 -2.09637 0.00003 0.00000 -0.00364 -0.00350 -2.09987 D37 2.16854 0.00002 0.00000 -0.00385 -0.00376 2.16478 D38 2.09705 -0.00003 0.00000 -0.00092 -0.00106 2.09599 D39 0.00036 0.00000 0.00000 -0.00238 -0.00238 -0.00202 D40 -2.01792 -0.00001 0.00000 -0.00260 -0.00264 -2.02055 D41 -2.16790 -0.00002 0.00000 -0.00042 -0.00051 -2.16841 D42 2.01860 0.00001 0.00000 -0.00188 -0.00184 2.01676 D43 0.00033 0.00000 0.00000 -0.00209 -0.00209 -0.00177 D44 -0.55427 0.00008 0.00000 0.00691 0.00715 -0.54711 D45 3.00589 -0.00002 0.00000 0.00014 0.00038 3.00627 D46 1.21536 0.00001 0.00000 -0.00337 -0.00302 1.21234 D47 1.55344 0.00007 0.00000 0.00831 0.00832 1.56175 D48 -1.16959 -0.00003 0.00000 0.00153 0.00154 -1.16805 D49 -2.96012 -0.00001 0.00000 -0.00198 -0.00186 -2.96198 D50 -2.72996 0.00007 0.00000 0.00804 0.00809 -2.72187 D51 0.83019 -0.00003 0.00000 0.00127 0.00132 0.83151 D52 -0.96033 -0.00001 0.00000 -0.00224 -0.00208 -0.96242 D53 0.99395 0.00000 0.00000 0.00566 0.00448 0.99844 D54 -3.04501 -0.00002 0.00000 0.00926 0.00944 -3.03557 D55 -1.01603 0.00002 0.00000 0.02497 0.02921 -0.98682 D56 -1.12855 0.00002 0.00000 0.00297 0.00227 -1.12627 D57 1.11568 0.00000 0.00000 0.00656 0.00723 1.12291 D58 -3.13853 0.00004 0.00000 0.02228 0.02700 -3.11153 D59 3.11002 -0.00001 0.00000 0.00179 0.00018 3.11020 D60 -0.92894 -0.00002 0.00000 0.00538 0.00514 -0.92380 D61 1.10004 0.00001 0.00000 0.02110 0.02491 1.12495 D62 2.20327 0.00014 0.00000 0.36165 0.35795 2.56121 D63 -1.96516 0.00021 0.00000 0.37136 0.37412 -1.59104 D64 0.12278 0.00014 0.00000 0.37672 0.37459 0.49738 D65 -2.20310 -0.00014 0.00000 -0.36313 -0.35943 -2.56253 D66 1.96528 -0.00021 0.00000 -0.37249 -0.37525 1.59003 D67 -0.12265 -0.00015 0.00000 -0.37786 -0.37573 -0.49838 D68 0.00013 0.00000 0.00000 -0.00089 -0.00090 -0.00077 D69 1.77111 -0.00002 0.00000 0.00114 0.00136 1.77248 D70 -1.94005 0.00019 0.00000 0.03572 0.03344 -1.90661 D71 -1.77133 0.00002 0.00000 0.00121 0.00098 -1.77035 D72 -0.00034 0.00000 0.00000 0.00324 0.00324 0.00290 D73 2.57169 0.00021 0.00000 0.03783 0.03531 2.60700 D74 1.94039 -0.00019 0.00000 -0.03855 -0.03628 1.90411 D75 -2.57181 -0.00021 0.00000 -0.03651 -0.03402 -2.60583 D76 0.00022 0.00000 0.00000 -0.00193 -0.00195 -0.00173 D77 2.05944 0.00001 0.00000 0.21997 0.21657 2.27600 D78 0.07648 0.00007 0.00000 0.23670 0.23303 0.30951 D79 -2.56644 -0.00009 0.00000 0.20602 0.20463 -2.36181 D80 -2.05957 -0.00001 0.00000 -0.21892 -0.21556 -2.27513 D81 -0.07682 -0.00007 0.00000 -0.23367 -0.23004 -0.30686 D82 2.56660 0.00009 0.00000 -0.20773 -0.20642 2.36018 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684259 0.001800 NO RMS Displacement 0.100241 0.001200 NO Predicted change in Energy=-4.771681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184618 1.757690 0.086757 2 6 0 -2.185514 3.168288 0.087062 3 6 0 -1.886009 3.829435 -1.089523 4 6 0 -0.897075 3.243449 -2.076480 5 6 0 -0.896797 1.684582 -2.077452 6 6 0 -1.883596 1.097050 -1.089488 7 1 0 -2.634138 1.217832 0.916043 8 1 0 -2.635622 3.707309 0.916554 9 1 0 -2.025040 4.908468 -1.137308 10 1 0 0.105768 3.604781 -1.810017 11 1 0 0.106784 1.323396 -1.813449 12 1 0 -2.022279 0.018016 -1.137983 13 1 0 -1.090696 1.291710 -3.084761 14 1 0 -1.089337 3.637400 -3.083666 15 6 0 -5.616746 2.464089 -1.321729 16 6 0 -3.734129 1.772242 -2.273145 17 6 0 -3.733092 3.155175 -2.272730 18 1 0 -6.077529 2.464072 -0.331811 19 1 0 -3.423881 1.114501 -3.073977 20 1 0 -3.423889 3.811993 -3.074823 21 1 0 -6.393362 2.463799 -2.111982 22 8 0 -4.772301 3.596818 -1.455798 23 8 0 -4.772052 1.331176 -1.455105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410599 0.000000 3 C 2.401027 1.382451 0.000000 4 C 2.923156 2.519254 1.515076 0.000000 5 C 2.519450 2.923576 2.560261 1.558867 0.000000 6 C 1.382249 2.401136 2.732386 2.560157 1.514938 7 H 1.086844 2.166276 3.376753 4.009452 3.492452 8 H 2.166329 1.086829 2.145036 3.492272 4.009864 9 H 3.383963 2.133790 1.089002 2.219603 3.542632 10 H 3.500767 3.006561 2.129967 1.098753 2.182618 11 H 3.008308 3.502885 3.282610 2.182550 1.098785 12 H 2.133731 3.384021 3.814162 3.542637 2.219629 13 H 3.387083 3.844559 3.324687 2.205313 1.098461 14 H 3.845067 3.387505 2.155962 1.098447 2.205230 15 C 3.776551 3.775439 3.979508 4.842762 4.843208 16 C 2.823179 3.149243 3.008081 3.201875 2.845423 17 C 3.149273 2.822019 2.294846 2.844169 3.200835 18 H 3.978559 3.977331 4.472939 5.521630 5.522214 19 H 3.455388 3.967842 3.697834 3.451401 2.775646 20 H 3.968821 3.456218 2.511333 2.775737 3.450626 21 H 4.800685 4.799800 4.819399 5.551421 5.551630 22 O 3.529585 3.042289 2.918723 3.940493 4.366077 23 O 3.042050 3.527526 3.834604 4.365586 3.940788 6 7 8 9 10 6 C 0.000000 7 H 2.144774 0.000000 8 H 3.376863 2.489477 0.000000 9 H 3.814342 4.267088 2.456409 0.000000 10 H 3.281074 4.542688 3.867806 2.586983 0.000000 11 H 2.130015 3.869616 4.544970 4.225469 2.281388 12 H 1.088990 2.456207 4.267106 4.890452 4.224346 13 H 2.155852 4.288835 4.922646 4.212661 2.899447 14 H 3.325805 4.923250 4.289248 2.505886 1.746861 15 C 3.982354 3.931505 3.929709 4.348488 5.855491 16 C 2.298131 3.418812 3.889137 3.747936 4.279895 17 C 3.009415 3.889636 3.417723 2.698270 3.892698 18 H 4.475701 3.868746 3.866624 4.800684 6.459062 19 H 2.512167 4.068739 4.823728 4.483484 4.500835 20 H 3.699321 4.824975 4.069817 2.629258 3.755150 21 H 4.821980 4.985292 4.983870 5.099865 6.605431 22 O 3.837661 3.982078 3.194630 3.060931 4.890919 23 O 2.920902 3.194662 3.979335 4.521514 5.393364 11 12 13 14 15 11 H 0.000000 12 H 2.587118 0.000000 13 H 1.746767 2.506010 0.000000 14 H 2.898064 4.213787 2.345691 0.000000 15 C 5.856771 4.351692 4.996787 4.997851 0.000000 16 C 3.894278 2.701172 2.806666 3.336268 2.219930 17 C 4.279136 3.749172 3.333790 2.807063 2.220395 18 H 6.460815 4.803973 5.815641 5.816483 1.091906 19 H 3.754753 2.629608 2.339931 3.437327 3.114549 20 H 4.499982 4.484430 3.434489 2.341088 3.114290 21 H 6.606175 5.102636 5.517098 5.518532 1.107985 22 O 5.394612 4.524538 4.639101 4.026888 1.419203 23 O 4.891984 3.063691 4.026130 4.640396 1.419433 16 17 18 19 20 16 C 0.000000 17 C 1.382933 0.000000 18 H 3.120726 3.121086 0.000000 19 H 1.081762 2.214037 4.047550 0.000000 20 H 2.213486 1.081836 4.047569 2.697493 0.000000 21 H 2.752407 2.753339 1.807971 3.400567 3.400362 22 O 2.252761 1.393694 2.061573 3.255555 2.117960 23 O 1.393202 2.252759 2.061435 2.117843 3.255071 21 22 23 21 H 0.000000 22 O 2.083782 0.000000 23 O 2.083980 2.265643 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 0.835938 -0.706834 1.462111 2 6 0 0.834556 0.703763 1.463561 3 6 0 1.108392 1.365949 0.281319 4 6 0 2.076022 0.781105 -0.727197 5 6 0 2.076824 -0.777760 -0.729418 6 6 0 1.111760 -1.366434 0.279123 7 1 0 0.404590 -1.247511 2.300464 8 1 0 0.402248 1.241963 2.302994 9 1 0 0.967987 2.444968 0.237404 10 1 0 3.084252 1.142594 -0.482129 11 1 0 3.085990 -1.138788 -0.487402 12 1 0 0.972440 -2.445480 0.232767 13 1 0 1.861390 -1.169907 -1.732626 14 1 0 1.861953 1.175782 -1.729689 15 6 0 -2.626006 -0.000580 0.128512 16 6 0 -0.764099 -0.690985 -0.863824 17 6 0 -0.763535 0.691947 -0.862327 18 1 0 -3.065340 -0.001547 1.128134 19 1 0 -0.470959 -1.347979 -1.671683 20 1 0 -0.471927 1.349513 -1.670376 21 1 0 -3.419480 -0.000529 -0.644813 22 8 0 -1.785043 1.132565 -0.022828 23 8 0 -1.783989 -1.133077 -0.023948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696236 0.9967807 0.9246171 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6402786629 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000578 -0.000906 -0.000227 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.489948792 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250466 -0.000137782 0.000384449 2 6 0.000233699 0.000157990 0.000310692 3 6 -0.000018759 0.000211948 -0.000202008 4 6 -0.000228092 -0.000435479 -0.000000143 5 6 -0.000169074 0.000444553 0.000001212 6 6 -0.000085411 -0.000239879 -0.000273606 7 1 -0.000132831 0.000008613 -0.000039423 8 1 -0.000142502 -0.000010337 -0.000041995 9 1 0.000101492 -0.000021454 -0.000095558 10 1 -0.000104135 -0.000012950 0.000087348 11 1 -0.000110788 0.000011130 0.000084721 12 1 0.000130390 0.000015059 -0.000079588 13 1 -0.000030598 0.000121611 0.000093834 14 1 -0.000026757 -0.000120820 0.000090628 15 6 0.001613363 -0.000043051 0.003246814 16 6 0.002728451 -0.001528296 -0.000509235 17 6 0.002470728 0.001538698 -0.000577251 18 1 0.000702778 0.000019346 0.000667733 19 1 -0.000054421 -0.000012720 -0.000067810 20 1 -0.000031255 0.000023958 -0.000042027 21 1 0.002254332 -0.000014201 0.000283985 22 8 -0.004575415 0.001910143 -0.001654432 23 8 -0.004775661 -0.001886081 -0.001668341 ------------------------------------------------------------------- Cartesian Forces: Max 0.004775661 RMS 0.001178575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410122 RMS 0.000552160 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00021 0.00190 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05189 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25517 0.25888 0.28338 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36917 0.38790 0.39040 Eigenvalues --- 0.41435 0.41519 0.43836 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 0.56195 0.56174 0.17495 -0.17491 0.15538 D79 R21 D5 D11 D17 1 -0.15521 -0.12354 -0.11777 0.11775 -0.11201 RFO step: Lambda0=9.550159849D-06 Lambda=-1.68561350D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528271 RMS(Int)= 0.00370079 Iteration 2 RMS(Cart)= 0.00444856 RMS(Int)= 0.00122822 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00122821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R2 2.61207 0.00045 0.00000 0.00107 0.00090 2.61297 R3 2.05384 0.00002 0.00000 0.00045 0.00045 2.05429 R4 2.61245 0.00040 0.00000 0.00070 0.00053 2.61299 R5 2.05381 0.00002 0.00000 0.00048 0.00048 2.05429 R6 2.86308 -0.00021 0.00000 -0.00131 -0.00102 2.86206 R7 2.05792 -0.00003 0.00000 -0.00021 -0.00021 2.05771 R8 4.33663 -0.00021 0.00000 0.01529 0.01518 4.35181 R9 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R10 2.07634 -0.00008 0.00000 -0.00005 -0.00005 2.07629 R11 2.07576 -0.00012 0.00000 -0.00033 -0.00033 2.07544 R12 2.86282 -0.00019 0.00000 -0.00106 -0.00078 2.86204 R13 2.07640 -0.00008 0.00000 -0.00011 -0.00011 2.07629 R14 2.07579 -0.00012 0.00000 -0.00033 -0.00033 2.07546 R15 2.05789 -0.00003 0.00000 -0.00018 -0.00018 2.05771 R16 4.34284 -0.00020 0.00000 0.01026 0.01014 4.35298 R17 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R18 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R19 2.68191 -0.00041 0.00000 0.00308 0.00294 2.68485 R20 2.68234 -0.00047 0.00000 0.00259 0.00242 2.68476 R21 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R22 2.04423 0.00004 0.00000 -0.00075 -0.00075 2.04349 R23 2.63277 0.00241 0.00000 0.00141 0.00146 2.63423 R24 2.04437 0.00004 0.00000 -0.00086 -0.00086 2.04351 R25 2.63370 0.00230 0.00000 0.00046 0.00054 2.63424 A1 2.06948 0.00000 0.00000 -0.00055 -0.00035 2.06913 A2 2.09012 0.00001 0.00000 0.00012 -0.00002 2.09010 A3 2.09667 -0.00001 0.00000 -0.00003 -0.00012 2.09655 A4 2.06908 0.00002 0.00000 -0.00022 -0.00002 2.06906 A5 2.09023 0.00000 0.00000 0.00001 -0.00013 2.09010 A6 2.09683 -0.00002 0.00000 -0.00012 -0.00022 2.09661 A7 2.10698 -0.00025 0.00000 -0.00112 -0.00123 2.10576 A8 2.07550 0.00012 0.00000 0.00234 0.00210 2.07760 A9 1.69504 0.00019 0.00000 0.00373 0.00400 1.69904 A10 2.02414 0.00012 0.00000 -0.00102 -0.00066 2.02349 A11 1.64673 -0.00013 0.00000 -0.00307 -0.00349 1.64325 A12 1.73731 -0.00007 0.00000 -0.00138 -0.00130 1.73601 A13 1.96849 0.00026 0.00000 0.00116 0.00106 1.96955 A14 1.88660 -0.00015 0.00000 -0.00116 -0.00112 1.88548 A15 1.92234 -0.00004 0.00000 0.00056 0.00059 1.92292 A16 1.90588 -0.00008 0.00000 -0.00033 -0.00036 1.90552 A17 1.93703 -0.00010 0.00000 -0.00051 -0.00043 1.93661 A18 1.83814 0.00009 0.00000 0.00018 0.00016 1.83831 A19 1.96850 0.00025 0.00000 0.00113 0.00103 1.96953 A20 1.90575 -0.00007 0.00000 -0.00019 -0.00022 1.90553 A21 1.93713 -0.00009 0.00000 -0.00058 -0.00049 1.93664 A22 1.88680 -0.00014 0.00000 -0.00119 -0.00116 1.88563 A23 1.92234 -0.00004 0.00000 0.00045 0.00048 1.92282 A24 1.83795 0.00008 0.00000 0.00030 0.00028 1.83823 A25 2.10767 -0.00026 0.00000 -0.00154 -0.00164 2.10603 A26 2.07572 0.00012 0.00000 0.00216 0.00192 2.07763 A27 1.69361 0.00019 0.00000 0.00485 0.00512 1.69873 A28 2.02438 0.00012 0.00000 -0.00129 -0.00092 2.02346 A29 1.64554 -0.00013 0.00000 -0.00239 -0.00281 1.64274 A30 1.73719 -0.00005 0.00000 -0.00112 -0.00103 1.73616 A31 1.92925 0.00119 0.00000 0.00283 0.00267 1.93192 A32 1.91426 -0.00014 0.00000 -0.00137 0.00023 1.91449 A33 1.91379 -0.00012 0.00000 -0.00080 0.00080 1.91459 A34 1.92825 -0.00163 0.00000 -0.01552 -0.01387 1.91439 A35 1.92825 -0.00164 0.00000 -0.01559 -0.01393 1.91432 A36 1.84842 0.00236 0.00000 0.03149 0.02480 1.87322 A37 1.86820 -0.00011 0.00000 -0.00019 -0.00010 1.86810 A38 1.54251 0.00031 0.00000 0.00338 0.00317 1.54568 A39 1.77671 0.00026 0.00000 0.00973 0.01109 1.78780 A40 2.22438 -0.00022 0.00000 -0.00378 -0.00328 2.22110 A41 1.89333 -0.00010 0.00000 0.01044 0.00819 1.90152 A42 2.04412 0.00009 0.00000 -0.01396 -0.01278 2.03134 A43 1.86981 -0.00012 0.00000 -0.00155 -0.00147 1.86833 A44 1.54463 0.00030 0.00000 0.00170 0.00149 1.54612 A45 1.77709 0.00023 0.00000 0.00899 0.01038 1.78746 A46 2.22323 -0.00022 0.00000 -0.00285 -0.00234 2.22090 A47 1.89284 -0.00007 0.00000 0.01093 0.00871 1.90155 A48 2.04352 0.00008 0.00000 -0.01342 -0.01223 2.03129 A49 1.81948 -0.00055 0.00000 0.03723 0.02893 1.84840 A50 1.81917 -0.00056 0.00000 0.03764 0.02927 1.84844 D1 0.00067 -0.00001 0.00000 -0.00072 -0.00072 -0.00005 D2 2.89492 -0.00002 0.00000 -0.00227 -0.00239 2.89253 D3 -2.89417 0.00001 0.00000 0.00136 0.00149 -2.89269 D4 0.00008 0.00000 0.00000 -0.00018 -0.00018 -0.00010 D5 0.57846 -0.00009 0.00000 0.00146 0.00148 0.57994 D6 -2.98676 -0.00009 0.00000 -0.00061 -0.00045 -2.98722 D7 -1.15407 0.00000 0.00000 0.00161 0.00198 -1.15210 D8 -2.81084 -0.00011 0.00000 -0.00062 -0.00073 -2.81156 D9 -0.09287 -0.00011 0.00000 -0.00268 -0.00266 -0.09553 D10 1.73982 -0.00002 0.00000 -0.00046 -0.00022 1.73959 D11 -0.58039 0.00011 0.00000 -0.00001 -0.00003 -0.58042 D12 2.98791 0.00009 0.00000 -0.00030 -0.00045 2.98746 D13 1.15428 0.00002 0.00000 -0.00158 -0.00194 1.15234 D14 2.80950 0.00011 0.00000 0.00153 0.00164 2.81114 D15 0.09462 0.00010 0.00000 0.00124 0.00122 0.09583 D16 -1.73901 0.00003 0.00000 -0.00004 -0.00028 -1.73928 D17 0.55039 -0.00003 0.00000 0.00032 0.00025 0.55064 D18 -1.55849 0.00000 0.00000 0.00080 0.00080 -1.55769 D19 2.72501 0.00000 0.00000 0.00093 0.00092 2.72593 D20 -3.00597 -0.00001 0.00000 0.00139 0.00131 -3.00466 D21 1.16833 0.00002 0.00000 0.00186 0.00186 1.17019 D22 -0.83136 0.00002 0.00000 0.00200 0.00198 -0.82938 D23 -1.21135 -0.00013 0.00000 -0.00195 -0.00208 -1.21342 D24 2.96296 -0.00010 0.00000 -0.00148 -0.00152 2.96143 D25 0.96327 -0.00010 0.00000 -0.00134 -0.00141 0.96186 D26 -0.99711 0.00005 0.00000 0.00082 0.00120 -0.99591 D27 3.03699 0.00019 0.00000 0.00356 0.00346 3.04044 D28 0.98835 0.00003 0.00000 0.01622 0.01482 1.00318 D29 1.12737 -0.00020 0.00000 -0.00030 -0.00007 1.12730 D30 -1.12172 -0.00006 0.00000 0.00244 0.00219 -1.11954 D31 3.11282 -0.00022 0.00000 0.01509 0.01356 3.12638 D32 -3.10907 -0.00011 0.00000 -0.00229 -0.00175 -3.11082 D33 0.92503 0.00003 0.00000 0.00045 0.00050 0.92553 D34 -1.12361 -0.00013 0.00000 0.01311 0.01187 -1.11174 D35 -0.00185 0.00000 0.00000 0.00077 0.00077 -0.00108 D36 -2.09987 0.00007 0.00000 0.00168 0.00173 -2.09814 D37 2.16478 0.00006 0.00000 0.00176 0.00180 2.16658 D38 2.09599 -0.00007 0.00000 -0.00017 -0.00021 2.09578 D39 -0.00202 0.00000 0.00000 0.00074 0.00074 -0.00128 D40 -2.02055 -0.00001 0.00000 0.00083 0.00081 -2.01974 D41 -2.16841 -0.00006 0.00000 -0.00044 -0.00047 -2.16888 D42 2.01676 0.00001 0.00000 0.00047 0.00049 2.01725 D43 -0.00177 0.00000 0.00000 0.00056 0.00056 -0.00121 D44 -0.54711 0.00003 0.00000 -0.00189 -0.00181 -0.54893 D45 3.00627 0.00002 0.00000 -0.00069 -0.00061 3.00566 D46 1.21234 0.00012 0.00000 0.00205 0.00218 1.21451 D47 1.56175 0.00000 0.00000 -0.00223 -0.00224 1.55952 D48 -1.16805 -0.00001 0.00000 -0.00103 -0.00103 -1.16908 D49 -2.96198 0.00009 0.00000 0.00171 0.00175 -2.96023 D50 -2.72187 0.00000 0.00000 -0.00230 -0.00229 -2.72416 D51 0.83151 -0.00001 0.00000 -0.00110 -0.00108 0.83043 D52 -0.96242 0.00009 0.00000 0.00164 0.00170 -0.96072 D53 0.99844 -0.00006 0.00000 -0.00154 -0.00193 0.99651 D54 -3.03557 -0.00020 0.00000 -0.00437 -0.00427 -3.03984 D55 -0.98682 -0.00002 0.00000 -0.01718 -0.01578 -1.00259 D56 -1.12627 0.00020 0.00000 -0.00031 -0.00055 -1.12682 D57 1.12291 0.00006 0.00000 -0.00313 -0.00289 1.12002 D58 -3.11153 0.00024 0.00000 -0.01595 -0.01440 -3.12593 D59 3.11020 0.00011 0.00000 0.00175 0.00121 3.11141 D60 -0.92380 -0.00003 0.00000 -0.00108 -0.00114 -0.92494 D61 1.12495 0.00015 0.00000 -0.01389 -0.01264 1.11231 D62 2.56121 -0.00030 0.00000 -0.18799 -0.18899 2.37222 D63 -1.59104 0.00004 0.00000 -0.19554 -0.19451 -1.78555 D64 0.49738 -0.00141 0.00000 -0.20394 -0.20423 0.29314 D65 -2.56253 0.00033 0.00000 0.18931 0.19030 -2.37223 D66 1.59003 -0.00001 0.00000 0.19652 0.19549 1.78553 D67 -0.49838 0.00143 0.00000 0.20487 0.20517 -0.29321 D68 -0.00077 0.00000 0.00000 0.00041 0.00041 -0.00036 D69 1.77248 0.00020 0.00000 0.00004 0.00007 1.77255 D70 -1.90661 -0.00018 0.00000 -0.01399 -0.01469 -1.92130 D71 -1.77035 -0.00022 0.00000 -0.00220 -0.00224 -1.77258 D72 0.00290 -0.00002 0.00000 -0.00257 -0.00257 0.00033 D73 2.60700 -0.00040 0.00000 -0.01660 -0.01734 2.58966 D74 1.90411 0.00021 0.00000 0.01603 0.01672 1.92083 D75 -2.60583 0.00041 0.00000 0.01567 0.01639 -2.58944 D76 -0.00173 0.00003 0.00000 0.00163 0.00162 -0.00011 D77 2.27600 -0.00139 0.00000 -0.11846 -0.11932 2.15668 D78 0.30951 -0.00136 0.00000 -0.12644 -0.12737 0.18214 D79 -2.36181 -0.00088 0.00000 -0.11289 -0.11313 -2.47494 D80 -2.27513 0.00137 0.00000 0.11767 0.11851 -2.15662 D81 -0.30686 0.00131 0.00000 0.12399 0.12490 -0.18197 D82 2.36018 0.00089 0.00000 0.11430 0.11450 2.47468 Item Value Threshold Converged? Maximum Force 0.002410 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360916 0.001800 NO RMS Displacement 0.055205 0.001200 NO Predicted change in Energy=-1.108624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220684 1.757346 0.077543 2 6 0 -2.221222 3.169164 0.077791 3 6 0 -1.899206 3.830307 -1.093169 4 6 0 -0.891981 3.242778 -2.059671 5 6 0 -0.892028 1.685317 -2.060548 6 6 0 -1.898242 1.096784 -1.093617 7 1 0 -2.687327 1.217529 0.897659 8 1 0 -2.688361 3.708331 0.898051 9 1 0 -2.036637 4.909203 -1.145921 10 1 0 0.105325 3.603527 -1.772539 11 1 0 0.105617 1.324175 -1.775100 12 1 0 -2.035079 0.017832 -1.146782 13 1 0 -1.064346 1.292997 -3.071796 14 1 0 -1.063048 3.636212 -3.070687 15 6 0 -5.588660 2.463520 -1.277943 16 6 0 -3.724777 1.771749 -2.324187 17 6 0 -3.724725 3.155343 -2.324082 18 1 0 -5.886541 2.463549 -0.225475 19 1 0 -3.396429 1.117108 -3.119793 20 1 0 -3.396532 3.809913 -3.119828 21 1 0 -6.476175 2.463486 -1.934523 22 8 0 -4.792039 3.608028 -1.550068 23 8 0 -4.792051 1.319071 -1.550122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411819 0.000000 3 C 2.402308 1.382734 0.000000 4 C 2.922267 2.518143 1.514535 0.000000 5 C 2.518322 2.922508 2.559534 1.557462 0.000000 6 C 1.382724 2.402347 2.733523 2.559514 1.514527 7 H 1.087083 2.167560 3.378039 4.008829 3.491835 8 H 2.167556 1.087082 2.145368 3.491682 4.009079 9 H 3.385992 2.135247 1.088893 2.218592 3.541203 10 H 3.498786 3.004199 2.128641 1.098728 2.181099 11 H 3.005262 3.500196 3.281013 2.181106 1.098726 12 H 2.135259 3.386019 3.815273 3.541231 2.218567 13 H 3.386897 3.844251 3.324139 2.203578 1.098285 14 H 3.844686 3.387095 2.155785 1.098274 2.203547 15 C 3.698551 3.698052 3.938822 4.824638 4.824564 16 C 2.833868 3.159580 3.014262 3.202909 2.846303 17 C 3.159800 2.833674 2.302877 2.846400 3.202280 18 H 3.745537 3.744920 4.303460 5.377463 5.377574 19 H 3.466300 3.977008 3.702747 3.451752 2.777928 20 H 3.977290 3.466509 2.519871 2.778192 3.450873 21 H 4.759858 4.759414 4.850229 5.639697 5.639515 22 O 3.561743 3.074351 2.937116 3.950134 4.378070 23 O 3.074623 3.561195 3.857936 4.378451 3.950297 6 7 8 9 10 6 C 0.000000 7 H 2.145324 0.000000 8 H 3.378048 2.490803 0.000000 9 H 3.815289 4.269436 2.458589 0.000000 10 H 3.280087 4.541129 3.866228 2.585622 0.000000 11 H 2.128750 3.867241 4.542715 4.223452 2.279353 12 H 1.088894 2.458545 4.269416 4.891372 4.222571 13 H 2.155707 4.289095 4.922494 4.210854 2.897369 14 H 3.324913 4.923015 4.289257 2.504617 1.746812 15 C 3.939686 3.834511 3.833567 4.314588 5.828010 16 C 2.303499 3.429833 3.899657 3.752566 4.281285 17 C 3.014589 3.900120 3.429576 2.704391 3.895426 18 H 4.304444 3.612335 3.611114 4.652979 6.292489 19 H 2.519993 4.080789 4.833101 4.486111 4.501072 20 H 3.702901 4.833595 4.081076 2.637056 3.757763 21 H 4.851027 4.891732 4.890874 5.129613 6.681472 22 O 3.858595 4.016924 3.229367 3.073863 4.902417 23 O 2.938016 3.229831 4.015922 4.543648 5.408558 11 12 13 14 15 11 H 0.000000 12 H 2.585323 0.000000 13 H 1.746770 2.504804 0.000000 14 H 2.896522 4.211760 2.343216 0.000000 15 C 5.828384 4.315846 5.005742 5.007025 0.000000 16 C 3.895348 2.705103 2.804642 3.334409 2.246605 17 C 4.280897 3.752987 3.332420 2.805918 2.246615 18 H 6.293288 4.654471 5.720603 5.721578 1.093811 19 H 3.757047 2.637130 2.339199 3.434088 3.164034 20 H 4.500249 4.486240 3.431657 2.340456 3.163976 21 H 6.681574 5.130799 5.652550 5.654033 1.103984 22 O 5.408666 4.544555 4.644429 4.027214 1.420759 23 O 4.902835 3.075191 4.026407 4.646151 1.420714 16 17 18 19 20 16 C 0.000000 17 C 1.383594 0.000000 18 H 3.091343 3.091308 0.000000 19 H 1.081368 2.212540 4.048535 0.000000 20 H 2.212444 1.081381 4.048472 2.692806 0.000000 21 H 2.863657 2.863721 1.807904 3.564047 3.563988 22 O 2.260582 1.393981 2.064538 3.258289 2.110058 23 O 1.393975 2.260551 2.064565 2.110075 3.258181 21 22 23 21 H 0.000000 22 O 2.072220 0.000000 23 O 2.072130 2.288957 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 0.817531 -0.706193 1.466997 2 6 0 0.817026 0.705626 1.467196 3 6 0 1.104413 1.366710 0.287226 4 6 0 2.082714 0.779118 -0.708505 5 6 0 2.082614 -0.778344 -0.709309 6 6 0 1.105316 -1.366813 0.286876 7 1 0 0.375246 -1.245963 2.300532 8 1 0 0.374266 1.244839 2.300839 9 1 0 0.965506 2.445606 0.238497 10 1 0 3.088053 1.139861 -0.450899 11 1 0 3.088230 -1.139491 -0.453362 12 1 0 0.966953 -2.445766 0.237815 13 1 0 1.880569 -1.170706 -1.715023 14 1 0 1.881940 1.172509 -1.714060 15 6 0 -2.588907 -0.000017 0.211300 16 6 0 -0.756671 -0.691871 -0.889374 17 6 0 -0.756592 0.691724 -0.889335 18 1 0 -2.855649 0.000065 1.272088 19 1 0 -0.451919 -1.346554 -1.694280 20 1 0 -0.451976 1.346252 -1.694436 21 1 0 -3.495382 -0.000064 -0.418847 22 8 0 -1.800630 1.144464 -0.084231 23 8 0 -1.800683 -1.144493 -0.084180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521442 0.9973250 0.9260081 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8383867709 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000416 0.001341 0.000160 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490577256 A.U. after 12 cycles NFock= 12 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 -0.000054649 0.000085308 -0.000115658 2 6 -0.000064242 -0.000088257 -0.000106072 3 6 -0.000029489 -0.000085131 0.000105249 4 6 0.000034223 0.000069308 -0.000004341 5 6 0.000032785 -0.000070544 -0.000003901 6 6 -0.000044291 0.000090147 0.000102704 7 1 0.000012402 0.000005550 0.000012606 8 1 0.000011707 -0.000005761 0.000011736 9 1 -0.000031356 0.000007395 0.000043901 10 1 0.000008473 0.000006377 -0.000025263 11 1 0.000008192 -0.000006256 -0.000020521 12 1 -0.000030082 -0.000007216 0.000046962 13 1 -0.000000405 -0.000018716 -0.000018456 14 1 -0.000004769 0.000019131 -0.000018323 15 6 0.000267410 0.000021210 -0.001211587 16 6 -0.000892647 0.000324179 0.000332320 17 6 -0.000862166 -0.000322300 0.000316830 18 1 0.000220669 -0.000005402 -0.000127876 19 1 0.000070118 -0.000008055 0.000052732 20 1 0.000076382 0.000009530 0.000056986 21 1 -0.000594272 0.000005313 0.000268086 22 8 0.000912299 -0.000147579 0.000150320 23 8 0.000953707 0.000121770 0.000151566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211587 RMS 0.000293384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913291 RMS 0.000148118 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00190 0.00410 0.00434 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02529 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25783 0.25890 0.28657 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39082 Eigenvalues --- 0.41527 0.41591 0.43839 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56197 -0.56175 0.17450 -0.17446 -0.15640 D79 R21 D11 D5 D17 1 0.15629 0.12390 -0.11767 0.11765 0.11198 RFO step: Lambda0=5.395687010D-07 Lambda=-1.91440243D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177199 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R2 2.61297 -0.00010 0.00000 0.00020 0.00020 2.61317 R3 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R4 2.61299 -0.00010 0.00000 0.00000 0.00000 2.61299 R5 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R6 2.86206 0.00002 0.00000 0.00013 0.00013 2.86219 R7 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R8 4.35181 -0.00004 0.00000 -0.00097 -0.00097 4.35084 R9 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07630 R11 2.07544 0.00002 0.00000 0.00012 0.00012 2.07556 R12 2.86204 0.00002 0.00000 0.00029 0.00029 2.86233 R13 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 R14 2.07546 0.00002 0.00000 0.00007 0.00007 2.07553 R15 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R16 4.35298 -0.00004 0.00000 -0.00540 -0.00540 4.34759 R17 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R18 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R19 2.68485 -0.00016 0.00000 -0.00025 -0.00025 2.68459 R20 2.68476 -0.00013 0.00000 -0.00034 -0.00034 2.68442 R21 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R22 2.04349 -0.00001 0.00000 0.00007 0.00007 2.04356 R23 2.63423 -0.00091 0.00000 -0.00247 -0.00247 2.63176 R24 2.04351 -0.00001 0.00000 -0.00003 -0.00003 2.04349 R25 2.63424 -0.00089 0.00000 -0.00294 -0.00294 2.63130 A1 2.06913 0.00001 0.00000 -0.00033 -0.00033 2.06880 A2 2.09010 -0.00001 0.00000 0.00023 0.00023 2.09033 A3 2.09655 0.00001 0.00000 0.00028 0.00028 2.09683 A4 2.06906 0.00000 0.00000 -0.00004 -0.00004 2.06902 A5 2.09010 -0.00001 0.00000 0.00017 0.00017 2.09027 A6 2.09661 0.00001 0.00000 0.00011 0.00011 2.09672 A7 2.10576 0.00005 0.00000 0.00042 0.00042 2.10618 A8 2.07760 -0.00002 0.00000 -0.00049 -0.00049 2.07711 A9 1.69904 -0.00006 0.00000 -0.00037 -0.00037 1.69867 A10 2.02349 -0.00002 0.00000 0.00023 0.00023 2.02371 A11 1.64325 0.00004 0.00000 0.00006 0.00006 1.64330 A12 1.73601 0.00001 0.00000 -0.00003 -0.00003 1.73598 A13 1.96955 -0.00005 0.00000 -0.00040 -0.00040 1.96915 A14 1.88548 0.00003 0.00000 0.00056 0.00056 1.88604 A15 1.92292 0.00001 0.00000 -0.00015 -0.00015 1.92278 A16 1.90552 0.00001 0.00000 0.00001 0.00001 1.90553 A17 1.93661 0.00002 0.00000 0.00015 0.00015 1.93676 A18 1.83831 -0.00002 0.00000 -0.00014 -0.00014 1.83817 A19 1.96953 -0.00005 0.00000 -0.00036 -0.00036 1.96917 A20 1.90553 0.00001 0.00000 0.00005 0.00005 1.90558 A21 1.93664 0.00002 0.00000 0.00006 0.00006 1.93669 A22 1.88563 0.00003 0.00000 0.00019 0.00019 1.88583 A23 1.92282 0.00001 0.00000 0.00003 0.00003 1.92284 A24 1.83823 -0.00002 0.00000 0.00007 0.00007 1.83831 A25 2.10603 0.00005 0.00000 -0.00035 -0.00035 2.10567 A26 2.07763 -0.00002 0.00000 -0.00061 -0.00061 2.07703 A27 1.69873 -0.00006 0.00000 0.00073 0.00073 1.69947 A28 2.02346 -0.00002 0.00000 0.00017 0.00017 2.02363 A29 1.64274 0.00004 0.00000 0.00139 0.00139 1.64413 A30 1.73616 0.00001 0.00000 -0.00020 -0.00020 1.73596 A31 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 A32 1.91449 -0.00026 0.00000 -0.00258 -0.00258 1.91191 A33 1.91459 -0.00027 0.00000 -0.00245 -0.00245 1.91214 A34 1.91439 0.00036 0.00000 0.00366 0.00365 1.91804 A35 1.91432 0.00037 0.00000 0.00372 0.00371 1.91803 A36 1.87322 0.00001 0.00000 0.00000 0.00000 1.87321 A37 1.86810 0.00001 0.00000 0.00062 0.00062 1.86873 A38 1.54568 0.00000 0.00000 0.00029 0.00029 1.54597 A39 1.78780 -0.00024 0.00000 -0.00152 -0.00151 1.78628 A40 2.22110 0.00001 0.00000 -0.00063 -0.00063 2.22047 A41 1.90152 0.00014 0.00000 0.00024 0.00024 1.90176 A42 2.03134 -0.00005 0.00000 0.00063 0.00063 2.03197 A43 1.86833 0.00001 0.00000 -0.00043 -0.00043 1.86790 A44 1.54612 0.00000 0.00000 -0.00135 -0.00135 1.54478 A45 1.78746 -0.00023 0.00000 -0.00127 -0.00126 1.78620 A46 2.22090 0.00001 0.00000 0.00020 0.00020 2.22110 A47 1.90155 0.00013 0.00000 0.00043 0.00043 1.90198 A48 2.03129 -0.00004 0.00000 0.00101 0.00100 2.03230 A49 1.84840 -0.00020 0.00000 -0.00076 -0.00076 1.84764 A50 1.84844 -0.00020 0.00000 -0.00071 -0.00071 1.84773 D1 -0.00005 0.00000 0.00000 -0.00018 -0.00018 -0.00023 D2 2.89253 0.00001 0.00000 0.00092 0.00092 2.89344 D3 -2.89269 -0.00001 0.00000 -0.00100 -0.00100 -2.89368 D4 -0.00010 0.00000 0.00000 0.00010 0.00010 -0.00001 D5 0.57994 0.00000 0.00000 0.00195 0.00195 0.58189 D6 -2.98722 0.00001 0.00000 -0.00010 -0.00010 -2.98732 D7 -1.15210 -0.00003 0.00000 -0.00007 -0.00007 -1.15216 D8 -2.81156 0.00001 0.00000 0.00276 0.00276 -2.80880 D9 -0.09553 0.00002 0.00000 0.00071 0.00071 -0.09482 D10 1.73959 -0.00002 0.00000 0.00075 0.00075 1.74034 D11 -0.58042 0.00000 0.00000 -0.00032 -0.00032 -0.58074 D12 2.98746 -0.00001 0.00000 -0.00079 -0.00079 2.98668 D13 1.15234 0.00002 0.00000 -0.00039 -0.00039 1.15196 D14 2.81114 -0.00001 0.00000 -0.00143 -0.00143 2.80971 D15 0.09583 -0.00002 0.00000 -0.00190 -0.00190 0.09394 D16 -1.73928 0.00002 0.00000 -0.00150 -0.00150 -1.74078 D17 0.55064 -0.00002 0.00000 -0.00115 -0.00115 0.54949 D18 -1.55769 -0.00002 0.00000 -0.00130 -0.00130 -1.55899 D19 2.72593 -0.00002 0.00000 -0.00136 -0.00136 2.72456 D20 -3.00466 0.00000 0.00000 -0.00087 -0.00087 -3.00553 D21 1.17019 -0.00001 0.00000 -0.00101 -0.00101 1.16918 D22 -0.82938 -0.00001 0.00000 -0.00108 -0.00108 -0.83046 D23 -1.21342 0.00002 0.00000 -0.00083 -0.00083 -1.21425 D24 2.96143 0.00002 0.00000 -0.00097 -0.00097 2.96046 D25 0.96186 0.00002 0.00000 -0.00104 -0.00104 0.96082 D26 -0.99591 -0.00002 0.00000 -0.00093 -0.00093 -0.99683 D27 3.04044 -0.00003 0.00000 -0.00055 -0.00055 3.03989 D28 1.00318 0.00003 0.00000 -0.00116 -0.00116 1.00201 D29 1.12730 0.00004 0.00000 -0.00055 -0.00055 1.12675 D30 -1.11954 0.00002 0.00000 -0.00017 -0.00017 -1.11971 D31 3.12638 0.00008 0.00000 -0.00078 -0.00078 3.12560 D32 -3.11082 0.00002 0.00000 -0.00031 -0.00031 -3.11112 D33 0.92553 0.00001 0.00000 0.00007 0.00007 0.92560 D34 -1.11174 0.00007 0.00000 -0.00054 -0.00054 -1.11228 D35 -0.00108 0.00000 0.00000 0.00266 0.00266 0.00158 D36 -2.09814 -0.00001 0.00000 0.00262 0.00262 -2.09552 D37 2.16658 -0.00001 0.00000 0.00247 0.00247 2.16905 D38 2.09578 0.00001 0.00000 0.00312 0.00312 2.09890 D39 -0.00128 0.00000 0.00000 0.00308 0.00308 0.00180 D40 -2.01974 0.00000 0.00000 0.00293 0.00293 -2.01681 D41 -2.16888 0.00001 0.00000 0.00304 0.00304 -2.16583 D42 2.01725 0.00000 0.00000 0.00300 0.00300 2.02025 D43 -0.00121 0.00000 0.00000 0.00285 0.00285 0.00163 D44 -0.54893 0.00001 0.00000 -0.00320 -0.00320 -0.55213 D45 3.00566 0.00000 0.00000 -0.00103 -0.00103 3.00463 D46 1.21451 -0.00002 0.00000 -0.00155 -0.00155 1.21296 D47 1.55952 0.00002 0.00000 -0.00323 -0.00323 1.55628 D48 -1.16908 0.00001 0.00000 -0.00106 -0.00106 -1.17014 D49 -2.96023 -0.00002 0.00000 -0.00158 -0.00158 -2.96181 D50 -2.72416 0.00002 0.00000 -0.00303 -0.00303 -2.72719 D51 0.83043 0.00001 0.00000 -0.00086 -0.00086 0.82957 D52 -0.96072 -0.00002 0.00000 -0.00138 -0.00138 -0.96209 D53 0.99651 0.00002 0.00000 -0.00074 -0.00074 0.99577 D54 -3.03984 0.00003 0.00000 -0.00118 -0.00117 -3.04101 D55 -1.00259 -0.00004 0.00000 -0.00059 -0.00059 -1.00318 D56 -1.12682 -0.00003 0.00000 -0.00077 -0.00078 -1.12760 D57 1.12002 -0.00002 0.00000 -0.00121 -0.00121 1.11881 D58 -3.12593 -0.00009 0.00000 -0.00062 -0.00062 -3.12654 D59 3.11141 -0.00002 0.00000 -0.00123 -0.00123 3.11018 D60 -0.92494 -0.00001 0.00000 -0.00166 -0.00166 -0.92660 D61 1.11231 -0.00008 0.00000 -0.00107 -0.00107 1.11124 D62 2.37222 -0.00016 0.00000 -0.00182 -0.00182 2.37041 D63 -1.78555 -0.00034 0.00000 -0.00395 -0.00395 -1.78950 D64 0.29314 0.00031 0.00000 0.00255 0.00255 0.29569 D65 -2.37223 0.00015 0.00000 0.00257 0.00257 -2.36966 D66 1.78553 0.00033 0.00000 0.00457 0.00458 1.79010 D67 -0.29321 -0.00031 0.00000 -0.00188 -0.00189 -0.29510 D68 -0.00036 0.00000 0.00000 0.00098 0.00098 0.00062 D69 1.77255 0.00001 0.00000 -0.00109 -0.00109 1.77146 D70 -1.92130 0.00020 0.00000 0.00245 0.00245 -1.91886 D71 -1.77258 -0.00002 0.00000 0.00036 0.00036 -1.77222 D72 0.00033 0.00000 0.00000 -0.00171 -0.00171 -0.00138 D73 2.58966 0.00019 0.00000 0.00183 0.00183 2.59149 D74 1.92083 -0.00021 0.00000 -0.00036 -0.00035 1.92048 D75 -2.58944 -0.00019 0.00000 -0.00243 -0.00243 -2.59187 D76 -0.00011 0.00000 0.00000 0.00111 0.00111 0.00101 D77 2.15668 0.00015 0.00000 0.00059 0.00059 2.15727 D78 0.18214 0.00020 0.00000 0.00050 0.00050 0.18264 D79 -2.47494 0.00002 0.00000 0.00030 0.00030 -2.47464 D80 -2.15662 -0.00015 0.00000 -0.00133 -0.00133 -2.15796 D81 -0.18197 -0.00019 0.00000 -0.00225 -0.00225 -0.18421 D82 2.47468 -0.00001 0.00000 0.00060 0.00060 2.47528 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011178 0.001800 NO RMS Displacement 0.001772 0.001200 NO Predicted change in Energy=-9.302232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222837 1.757745 0.076902 2 6 0 -2.222411 3.169181 0.077303 3 6 0 -1.899726 3.830180 -1.093554 4 6 0 -0.892462 3.242693 -2.060148 5 6 0 -0.892158 1.685043 -2.059876 6 6 0 -1.900763 1.097441 -1.094630 7 1 0 -2.689119 1.217942 0.897240 8 1 0 -2.688390 3.708747 0.897976 9 1 0 -2.037281 4.909106 -1.146005 10 1 0 0.104984 3.603886 -1.774057 11 1 0 0.104881 1.324287 -1.771875 12 1 0 -2.038375 0.018544 -1.147603 13 1 0 -1.062213 1.291869 -3.071215 14 1 0 -1.064321 3.635518 -3.071335 15 6 0 -5.586610 2.462754 -1.278942 16 6 0 -3.724140 1.772180 -2.324664 17 6 0 -3.724925 3.155562 -2.324171 18 1 0 -5.880626 2.462074 -0.225626 19 1 0 -3.395101 1.118481 -3.120809 20 1 0 -3.395699 3.810721 -3.118986 21 1 0 -6.478372 2.463119 -1.930585 22 8 0 -4.789870 3.607449 -1.549229 23 8 0 -4.789618 1.318746 -1.550920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 C 2.401949 1.382734 0.000000 4 C 2.922662 2.518505 1.514604 0.000000 5 C 2.518296 2.922289 2.559410 1.557650 0.000000 6 C 1.382830 2.401872 2.732739 2.559492 1.514681 7 H 1.087087 2.167359 3.377897 4.009207 3.491674 8 H 2.167328 1.087093 2.145444 3.491857 4.008830 9 H 3.385412 2.134970 1.088923 2.218828 3.541334 10 H 3.500434 3.005540 2.129120 1.098729 2.181271 11 H 3.004019 3.498482 3.279949 2.181301 1.098716 12 H 2.135007 3.385377 3.814539 3.541326 2.218845 13 H 3.387437 3.844935 3.324995 2.203812 1.098322 14 H 3.844424 3.387118 2.155786 1.098338 2.203869 15 C 3.694634 3.695440 3.936666 4.822200 4.822092 16 C 2.832250 3.158520 3.013218 3.201684 2.845668 17 C 3.158372 2.832810 2.302364 2.846076 3.202631 18 H 3.737248 3.738221 4.297974 5.371836 5.371504 19 H 3.465288 3.975990 3.701246 3.449707 2.776922 20 H 3.975426 3.464742 2.518072 2.776686 3.450787 21 H 4.757849 4.758501 4.851131 5.641535 5.641622 22 O 3.557438 3.070754 2.934311 3.947642 4.375907 23 O 3.070975 3.558900 3.855899 4.375924 3.947582 6 7 8 9 10 6 C 0.000000 7 H 2.145594 0.000000 8 H 3.377833 2.490805 0.000000 9 H 3.814454 4.269008 2.458183 0.000000 10 H 3.281296 4.542638 3.867000 2.585990 0.000000 11 H 2.129020 3.865477 4.540497 4.222735 2.279600 12 H 1.088927 2.458334 4.269018 4.890562 4.223873 13 H 2.155889 4.289630 4.923437 4.212077 2.896617 14 H 3.323978 4.922828 4.289335 2.505109 1.746770 15 C 3.934910 3.831551 3.832904 4.312777 5.825939 16 C 2.300643 3.429157 3.899805 3.751671 4.280246 17 C 3.012507 3.899328 3.429672 2.703911 3.895102 18 H 4.296126 3.604776 3.606528 4.648265 6.287201 19 H 2.517716 4.080812 4.833172 4.484681 4.499063 20 H 3.700640 4.832373 4.080032 2.635223 3.755848 21 H 4.849577 4.889325 4.890430 5.130468 6.683294 22 O 3.854055 4.013491 3.227273 3.071424 4.900016 23 O 2.933029 3.227344 4.015515 4.542026 5.406365 11 12 13 14 15 11 H 0.000000 12 H 2.586160 0.000000 13 H 1.746838 2.504902 0.000000 14 H 2.897830 4.210941 2.343650 0.000000 15 C 5.825131 4.310613 5.005335 5.003913 0.000000 16 C 3.894558 2.702317 2.806045 3.332294 2.244821 17 C 4.280889 3.750953 3.334885 2.804893 2.244629 18 H 6.285836 4.645834 5.716980 5.715927 1.093582 19 H 3.756574 2.635168 2.339848 3.430810 3.162634 20 H 4.500124 4.484337 3.433956 2.338437 3.162731 21 H 6.682914 5.128604 5.657529 5.655774 1.104480 22 O 5.405643 4.540073 4.644758 4.024588 1.420625 23 O 4.899486 3.069614 4.025614 4.642944 1.420536 16 17 18 19 20 16 C 0.000000 17 C 1.383383 0.000000 18 H 3.087450 3.087372 0.000000 19 H 1.081405 2.212039 4.045388 0.000000 20 H 2.212345 1.081366 4.045397 2.692240 0.000000 21 H 2.866790 2.866332 1.806706 3.568087 3.568081 22 O 2.259489 1.392424 2.062415 3.257331 2.109305 23 O 1.392668 2.259509 2.062499 2.109345 3.257572 21 22 23 21 H 0.000000 22 O 2.075081 0.000000 23 O 2.075000 2.288704 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 0.814680 -0.704770 1.467443 2 6 0 0.815602 0.706666 1.466573 3 6 0 1.104149 1.366514 0.286194 4 6 0 2.082526 0.777804 -0.708906 5 6 0 2.082303 -0.779845 -0.707254 6 6 0 1.102144 -1.366224 0.287586 7 1 0 0.372393 -1.243677 2.301542 8 1 0 0.373997 1.247127 2.300035 9 1 0 0.965490 2.445444 0.236824 10 1 0 3.088032 1.138881 -0.452416 11 1 0 3.087211 -1.140715 -0.448200 12 1 0 0.962673 -2.445116 0.239621 13 1 0 1.882623 -1.173848 -1.712839 14 1 0 1.881316 1.169801 -1.714988 15 6 0 -2.587047 0.000286 0.209878 16 6 0 -0.756179 -0.691897 -0.889223 17 6 0 -0.756474 0.691486 -0.889941 18 1 0 -2.850147 0.000642 1.271339 19 1 0 -0.450777 -1.346418 -1.694064 20 1 0 -0.450398 1.345822 -1.694624 21 1 0 -3.497477 0.000405 -0.415418 22 8 0 -1.798156 1.144448 -0.084603 23 8 0 -1.798738 -1.144256 -0.084260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528239 0.9986175 0.9271236 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0792413483 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000382 0.000180 0.000149 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490585882 A.U. after 9 cycles NFock= 9 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 -0.000002493 -0.000024424 -0.000017112 2 6 0.000010618 0.000015160 0.000012484 3 6 -0.000025050 0.000021412 -0.000002356 4 6 -0.000000038 0.000003375 -0.000010020 5 6 -0.000030858 -0.000011126 -0.000009721 6 6 0.000013321 -0.000004347 0.000028874 7 1 -0.000023581 0.000003391 -0.000014259 8 1 -0.000016955 -0.000001736 -0.000011617 9 1 0.000016311 0.000003361 0.000017407 10 1 -0.000005015 0.000005674 -0.000000462 11 1 -0.000001282 -0.000004827 -0.000002250 12 1 0.000002873 -0.000000541 0.000009358 13 1 -0.000003663 0.000003869 0.000000092 14 1 -0.000002616 -0.000004741 0.000002609 15 6 -0.000129942 0.000011683 0.000115926 16 6 0.000050977 0.000029917 -0.000168424 17 6 0.000155788 -0.000037253 -0.000120803 18 1 -0.000031211 -0.000005379 0.000027636 19 1 0.000019353 0.000007012 -0.000002108 20 1 0.000008550 -0.000012753 -0.000015780 21 1 0.000017098 0.000003966 -0.000028941 22 8 -0.000052480 -0.000046921 0.000091300 23 8 0.000030297 0.000045226 0.000098170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168424 RMS 0.000044901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161386 RMS 0.000025977 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 --- -0.03891 -0.00133 0.00197 0.00408 0.00496 Eigenvalues --- 0.01344 0.01459 0.01498 0.01620 0.02298 Eigenvalues --- 0.02370 0.02529 0.02877 0.03200 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05181 Eigenvalues --- 0.05189 0.05478 0.07121 0.07200 0.07503 Eigenvalues --- 0.07516 0.07949 0.08524 0.09140 0.09435 Eigenvalues --- 0.09622 0.10236 0.10658 0.10958 0.11807 Eigenvalues --- 0.11868 0.12629 0.14564 0.18600 0.18977 Eigenvalues --- 0.23122 0.25508 0.25802 0.25891 0.28659 Eigenvalues --- 0.29154 0.29885 0.30413 0.31510 0.31911 Eigenvalues --- 0.31962 0.32771 0.33991 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.37773 0.38792 0.39215 Eigenvalues --- 0.41528 0.41582 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56459 -0.56428 -0.17204 0.17171 -0.15599 D79 R21 D11 D5 D69 1 0.15586 0.12237 -0.11689 0.11638 0.11439 RFO step: Lambda0=7.200870941D-10 Lambda=-1.33305091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05990114 RMS(Int)= 0.00222133 Iteration 2 RMS(Cart)= 0.00268347 RMS(Int)= 0.00064071 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00064070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00001 0.00000 0.00102 0.00155 2.66878 R2 2.61317 -0.00002 0.00000 0.00196 0.00222 2.61539 R3 2.05430 0.00000 0.00000 -0.00048 -0.00048 2.05382 R4 2.61299 0.00000 0.00000 -0.00439 -0.00415 2.60884 R5 2.05431 0.00000 0.00000 -0.00011 -0.00011 2.05420 R6 2.86219 0.00001 0.00000 -0.00332 -0.00348 2.85871 R7 2.05777 0.00000 0.00000 0.00014 0.00014 2.05791 R8 4.35084 -0.00002 0.00000 0.07862 0.07852 4.42936 R9 2.94353 0.00003 0.00000 0.00173 0.00135 2.94488 R10 2.07630 0.00000 0.00000 0.00017 0.00017 2.07647 R11 2.07556 0.00000 0.00000 0.00123 0.00123 2.07679 R12 2.86233 -0.00001 0.00000 0.00229 0.00217 2.86450 R13 2.07627 0.00000 0.00000 -0.00023 -0.00023 2.07604 R14 2.07553 0.00000 0.00000 -0.00178 -0.00178 2.07375 R15 2.05777 0.00000 0.00000 -0.00009 -0.00009 2.05768 R16 4.34759 -0.00003 0.00000 -0.09663 -0.09662 4.25096 R17 2.06657 0.00003 0.00000 0.00158 0.00158 2.06815 R18 2.08717 0.00000 0.00000 0.00105 0.00105 2.08821 R19 2.68459 0.00003 0.00000 0.00444 0.00464 2.68923 R20 2.68442 0.00005 0.00000 -0.00430 -0.00406 2.68036 R21 2.61421 -0.00007 0.00000 -0.00353 -0.00396 2.61025 R22 2.04356 0.00000 0.00000 0.00159 0.00159 2.04515 R23 2.63176 0.00011 0.00000 0.02153 0.02149 2.65325 R24 2.04349 0.00001 0.00000 -0.00164 -0.00164 2.04185 R25 2.63130 0.00016 0.00000 0.00146 0.00133 2.63263 A1 2.06880 0.00001 0.00000 -0.00635 -0.00698 2.06181 A2 2.09033 0.00000 0.00000 0.00122 0.00155 2.09188 A3 2.09683 -0.00001 0.00000 0.00373 0.00404 2.10087 A4 2.06902 0.00000 0.00000 0.00677 0.00612 2.07514 A5 2.09027 0.00000 0.00000 -0.00119 -0.00081 2.08946 A6 2.09672 0.00000 0.00000 -0.00616 -0.00586 2.09086 A7 2.10618 0.00000 0.00000 0.02166 0.01979 2.12597 A8 2.07711 -0.00001 0.00000 -0.00213 -0.00214 2.07497 A9 1.69867 -0.00002 0.00000 -0.03019 -0.02962 1.66905 A10 2.02371 0.00001 0.00000 0.00102 0.00146 2.02517 A11 1.64330 -0.00001 0.00000 -0.03091 -0.03115 1.61216 A12 1.73598 0.00002 0.00000 0.01255 0.01278 1.74876 A13 1.96915 -0.00001 0.00000 -0.00169 -0.00517 1.96398 A14 1.88604 0.00000 0.00000 0.01116 0.01224 1.89828 A15 1.92278 0.00000 0.00000 -0.00607 -0.00498 1.91779 A16 1.90553 0.00000 0.00000 -0.00010 0.00112 1.90665 A17 1.93676 0.00000 0.00000 0.00190 0.00274 1.93949 A18 1.83817 0.00000 0.00000 -0.00508 -0.00560 1.83257 A19 1.96917 0.00000 0.00000 0.00136 -0.00225 1.96692 A20 1.90558 0.00000 0.00000 0.00005 0.00117 1.90675 A21 1.93669 0.00000 0.00000 -0.00251 -0.00151 1.93518 A22 1.88583 0.00000 0.00000 -0.01052 -0.00952 1.87630 A23 1.92284 0.00000 0.00000 0.00581 0.00705 1.92989 A24 1.83831 0.00000 0.00000 0.00578 0.00525 1.84355 A25 2.10567 0.00001 0.00000 -0.01900 -0.02065 2.08502 A26 2.07703 -0.00001 0.00000 -0.00343 -0.00340 2.07362 A27 1.69947 -0.00001 0.00000 0.01832 0.01881 1.71827 A28 2.02363 0.00001 0.00000 0.00319 0.00355 2.02717 A29 1.64413 -0.00001 0.00000 0.03595 0.03579 1.67992 A30 1.73596 0.00001 0.00000 -0.00836 -0.00825 1.72771 A31 1.92965 0.00000 0.00000 0.00185 0.00183 1.93148 A32 1.91191 0.00004 0.00000 -0.00174 -0.00163 1.91028 A33 1.91214 0.00004 0.00000 0.00790 0.00792 1.92006 A34 1.91804 0.00000 0.00000 0.00035 0.00038 1.91841 A35 1.91803 0.00001 0.00000 0.00124 0.00131 1.91934 A36 1.87321 -0.00010 0.00000 -0.00990 -0.01016 1.86305 A37 1.86873 0.00001 0.00000 0.02202 0.02081 1.88954 A38 1.54597 0.00001 0.00000 0.03774 0.03829 1.58426 A39 1.78628 -0.00004 0.00000 -0.03263 -0.03193 1.75435 A40 2.22047 0.00000 0.00000 -0.00977 -0.01065 2.20981 A41 1.90176 -0.00002 0.00000 -0.00732 -0.00730 1.89446 A42 2.03197 0.00003 0.00000 -0.00043 -0.00015 2.03182 A43 1.86790 0.00001 0.00000 -0.01974 -0.02086 1.84704 A44 1.54478 0.00001 0.00000 -0.03073 -0.02992 1.51486 A45 1.78620 -0.00003 0.00000 -0.00711 -0.00636 1.77984 A46 2.22110 -0.00001 0.00000 0.01829 0.01747 2.23857 A47 1.90198 -0.00003 0.00000 -0.00058 -0.00124 1.90074 A48 2.03230 0.00004 0.00000 0.01465 0.01407 2.04637 A49 1.84764 0.00007 0.00000 0.00053 -0.00035 1.84730 A50 1.84773 0.00008 0.00000 0.00379 0.00318 1.85091 D1 -0.00023 0.00000 0.00000 0.00957 0.00963 0.00940 D2 2.89344 -0.00001 0.00000 0.00612 0.00633 2.89977 D3 -2.89368 0.00001 0.00000 0.01531 0.01520 -2.87848 D4 -0.00001 0.00000 0.00000 0.01186 0.01190 0.01189 D5 0.58189 -0.00001 0.00000 0.03105 0.03037 0.61225 D6 -2.98732 0.00000 0.00000 -0.01891 -0.01907 -3.00639 D7 -1.15216 0.00000 0.00000 -0.01857 -0.01834 -1.17050 D8 -2.80880 -0.00002 0.00000 0.02492 0.02439 -2.78441 D9 -0.09482 -0.00001 0.00000 -0.02505 -0.02505 -0.11987 D10 1.74034 -0.00001 0.00000 -0.02470 -0.02431 1.71602 D11 -0.58074 0.00001 0.00000 0.03671 0.03749 -0.54325 D12 2.98668 0.00000 0.00000 -0.01798 -0.01760 2.96907 D13 1.15196 -0.00001 0.00000 -0.01377 -0.01415 1.13780 D14 2.80971 0.00002 0.00000 0.03943 0.04006 2.84977 D15 0.09394 0.00001 0.00000 -0.01526 -0.01503 0.07891 D16 -1.74078 0.00000 0.00000 -0.01105 -0.01159 -1.75237 D17 0.54949 -0.00001 0.00000 -0.12830 -0.12827 0.42122 D18 -1.55899 -0.00001 0.00000 -0.13474 -0.13479 -1.69377 D19 2.72456 -0.00001 0.00000 -0.13168 -0.13224 2.59233 D20 -3.00553 -0.00001 0.00000 -0.07613 -0.07566 -3.08119 D21 1.16918 -0.00001 0.00000 -0.08258 -0.08218 1.08700 D22 -0.83046 -0.00001 0.00000 -0.07952 -0.07963 -0.91008 D23 -1.21425 0.00001 0.00000 -0.07772 -0.07700 -1.29125 D24 2.96046 0.00001 0.00000 -0.08416 -0.08352 2.87694 D25 0.96082 0.00001 0.00000 -0.08110 -0.08096 0.87986 D26 -0.99683 0.00000 0.00000 -0.05824 -0.05793 -1.05477 D27 3.03989 0.00000 0.00000 -0.06216 -0.06225 2.97764 D28 1.00201 -0.00004 0.00000 -0.06950 -0.06966 0.93235 D29 1.12675 0.00000 0.00000 -0.04714 -0.04719 1.07956 D30 -1.11971 0.00000 0.00000 -0.05106 -0.05151 -1.17121 D31 3.12560 -0.00004 0.00000 -0.05840 -0.05892 3.06668 D32 -3.11112 0.00001 0.00000 -0.05095 -0.05072 3.12134 D33 0.92560 0.00001 0.00000 -0.05486 -0.05503 0.87057 D34 -1.11228 -0.00003 0.00000 -0.06220 -0.06245 -1.17473 D35 0.00158 0.00000 0.00000 0.15898 0.15879 0.16038 D36 -2.09552 0.00000 0.00000 0.17135 0.17144 -1.92409 D37 2.16905 0.00000 0.00000 0.16573 0.16523 2.33429 D38 2.09890 0.00000 0.00000 0.17191 0.17168 2.27058 D39 0.00180 0.00000 0.00000 0.18429 0.18432 0.18612 D40 -2.01681 0.00000 0.00000 0.17867 0.17812 -1.83869 D41 -2.16583 0.00000 0.00000 0.16678 0.16711 -1.99872 D42 2.02025 0.00000 0.00000 0.17915 0.17975 2.20000 D43 0.00163 0.00000 0.00000 0.17353 0.17355 0.17519 D44 -0.55213 0.00001 0.00000 -0.12284 -0.12275 -0.67487 D45 3.00463 0.00000 0.00000 -0.07299 -0.07316 2.93147 D46 1.21296 -0.00001 0.00000 -0.08267 -0.08325 1.12972 D47 1.55628 0.00001 0.00000 -0.12912 -0.12913 1.42715 D48 -1.17014 0.00000 0.00000 -0.07927 -0.07954 -1.24968 D49 -2.96181 -0.00001 0.00000 -0.08895 -0.08963 -3.05144 D50 -2.72719 0.00001 0.00000 -0.12500 -0.12449 -2.85168 D51 0.82957 0.00000 0.00000 -0.07515 -0.07490 0.75467 D52 -0.96209 -0.00001 0.00000 -0.08484 -0.08500 -1.04709 D53 0.99577 0.00000 0.00000 -0.05424 -0.05474 0.94103 D54 -3.04101 0.00001 0.00000 -0.04585 -0.04551 -3.08653 D55 -1.00318 0.00004 0.00000 -0.04020 -0.04017 -1.04335 D56 -1.12760 -0.00001 0.00000 -0.04496 -0.04494 -1.17253 D57 1.11881 0.00000 0.00000 -0.03657 -0.03571 1.08309 D58 -3.12654 0.00003 0.00000 -0.03092 -0.03037 3.12627 D59 3.11018 -0.00001 0.00000 -0.05492 -0.05530 3.05488 D60 -0.92660 -0.00001 0.00000 -0.04653 -0.04608 -0.97267 D61 1.11124 0.00002 0.00000 -0.04089 -0.04073 1.07051 D62 2.37041 0.00000 0.00000 0.05595 0.05597 2.42637 D63 -1.78950 0.00004 0.00000 0.05736 0.05743 -1.73207 D64 0.29569 -0.00002 0.00000 0.05318 0.05324 0.34893 D65 -2.36966 -0.00001 0.00000 -0.01775 -0.01764 -2.38731 D66 1.79010 -0.00005 0.00000 -0.02593 -0.02594 1.76416 D67 -0.29510 0.00001 0.00000 -0.02119 -0.02114 -0.31624 D68 0.00062 0.00000 0.00000 0.06603 0.06615 0.06677 D69 1.77146 0.00003 0.00000 0.01682 0.01623 1.78769 D70 -1.91886 0.00004 0.00000 0.08388 0.08373 -1.83513 D71 -1.77222 -0.00002 0.00000 0.00155 0.00221 -1.77001 D72 -0.00138 0.00001 0.00000 -0.04765 -0.04771 -0.04909 D73 2.59149 0.00002 0.00000 0.01940 0.01978 2.61128 D74 1.92048 -0.00005 0.00000 0.03571 0.03589 1.95637 D75 -2.59187 -0.00003 0.00000 -0.01349 -0.01403 -2.60590 D76 0.00101 -0.00001 0.00000 0.05356 0.05346 0.05447 D77 2.15727 0.00000 0.00000 -0.01151 -0.01216 2.14510 D78 0.18264 0.00002 0.00000 -0.01822 -0.01817 0.16448 D79 -2.47464 -0.00001 0.00000 0.01481 0.01507 -2.45957 D80 -2.15796 0.00001 0.00000 -0.03982 -0.03912 -2.19707 D81 -0.18421 0.00001 0.00000 -0.06557 -0.06590 -0.25011 D82 2.47528 0.00001 0.00000 -0.00471 -0.00495 2.47033 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.281911 0.001800 NO RMS Displacement 0.059808 0.001200 NO Predicted change in Energy=-3.842039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261244 1.768378 0.063815 2 6 0 -2.201589 3.179346 0.073067 3 6 0 -1.850563 3.839843 -1.087284 4 6 0 -0.906701 3.227880 -2.098755 5 6 0 -0.875892 1.671738 -2.021472 6 6 0 -1.951776 1.109826 -1.113473 7 1 0 -2.763230 1.242759 0.871866 8 1 0 -2.649021 3.732235 0.895118 9 1 0 -1.960891 4.922381 -1.130358 10 1 0 0.104441 3.619399 -1.920696 11 1 0 0.095254 1.348075 -1.622694 12 1 0 -2.116240 0.035051 -1.172368 13 1 0 -0.946595 1.228961 -3.023068 14 1 0 -1.169865 3.569103 -3.109741 15 6 0 -5.579319 2.418611 -1.265722 16 6 0 -3.700265 1.801196 -2.348421 17 6 0 -3.740411 3.181290 -2.307417 18 1 0 -5.889994 2.368600 -0.217517 19 1 0 -3.374043 1.189357 -3.179376 20 1 0 -3.421021 3.882746 -3.064665 21 1 0 -6.460008 2.448045 -1.932522 22 8 0 -4.779126 3.577888 -1.468022 23 8 0 -4.767051 1.300559 -1.585103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412258 0.000000 3 C 2.405130 1.380539 0.000000 4 C 2.939667 2.529012 1.512762 0.000000 5 C 2.505387 2.901284 2.554089 1.558365 0.000000 6 C 1.384005 2.398582 2.732018 2.559124 1.515828 7 H 1.086835 2.168845 3.378767 4.026412 3.481016 8 H 2.167525 1.087037 2.139867 3.500475 3.986995 9 H 3.385852 2.131745 1.088998 2.218207 3.540902 10 H 3.600143 3.080018 2.136636 1.098818 2.182795 11 H 2.928147 3.391849 3.206520 2.182708 1.098593 12 H 2.133916 3.383043 3.815005 3.537702 2.222203 13 H 3.398253 3.868470 3.373592 2.202640 1.097381 14 H 3.808566 3.368476 2.151043 1.098990 2.206976 15 C 3.633194 3.712161 3.994417 4.814792 4.821950 16 C 2.809046 3.163690 3.027862 3.146706 2.846179 17 C 3.131612 2.834551 2.343916 2.841764 3.250535 18 H 3.688799 3.787622 4.386121 5.395427 5.374113 19 H 3.477338 3.989122 3.704446 3.378031 2.795387 20 H 3.950066 3.439062 2.525513 2.771937 3.529092 21 H 4.698609 4.763541 4.888610 5.610257 5.638520 22 O 3.458407 3.029437 2.964804 3.939036 4.378921 23 O 3.035928 3.586219 3.898934 4.345194 3.933105 6 7 8 9 10 6 C 0.000000 7 H 2.148884 0.000000 8 H 3.376036 2.492202 0.000000 9 H 3.812604 4.265239 2.447963 0.000000 10 H 3.343291 4.655143 3.939936 2.566709 0.000000 11 H 2.122828 3.795372 4.422062 4.152805 2.290808 12 H 1.088879 2.460904 4.269370 4.889979 4.282403 13 H 2.161281 4.297774 4.951445 4.272294 2.834448 14 H 3.262593 4.878922 4.272401 2.524885 1.743621 15 C 3.859426 3.725891 3.870592 4.402296 5.846026 16 C 2.249512 3.400019 3.918491 3.775036 4.238467 17 C 2.985913 3.849756 3.427959 2.753826 3.889008 18 H 4.230463 3.497273 3.688003 4.774194 6.355987 19 H 2.509407 4.097378 4.857303 4.486753 4.425973 20 H 3.695256 4.785237 4.037142 2.637113 3.715764 21 H 4.773450 4.794108 4.916128 5.196908 6.668148 22 O 3.769741 3.871916 3.185216 3.140721 4.904678 23 O 2.860872 3.171015 4.068242 4.604229 5.405653 11 12 13 14 15 11 H 0.000000 12 H 2.611040 0.000000 13 H 1.749482 2.493709 0.000000 14 H 2.957160 4.139875 2.352366 0.000000 15 C 5.785694 4.205115 5.095652 4.916028 0.000000 16 C 3.890753 2.647924 2.892283 3.179313 2.254836 17 C 4.306024 3.718210 3.482693 2.720631 2.246862 18 H 6.232109 4.538547 5.797162 5.664432 1.094420 19 H 3.805847 2.634876 2.432797 3.244448 3.168025 20 H 4.568153 4.481964 3.628648 2.273347 3.168302 21 H 6.654125 5.026798 5.750928 5.534277 1.105034 22 O 5.362422 4.441854 4.756461 3.965109 1.423080 23 O 4.862682 2.966254 4.082739 4.517805 1.418388 16 17 18 19 20 16 C 0.000000 17 C 1.381287 0.000000 18 H 3.107670 3.106261 0.000000 19 H 1.082245 2.205071 4.061187 0.000000 20 H 2.218972 1.080498 4.061369 2.696241 0.000000 21 H 2.864885 2.841549 1.808997 3.558388 3.546203 22 O 2.257361 1.393127 2.064018 3.257004 2.118173 23 O 1.404039 2.261167 2.066882 2.120034 3.266281 21 22 23 21 H 0.000000 22 O 2.077900 0.000000 23 O 2.074494 2.280369 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 0.750050 -0.633167 1.491214 2 6 0 0.832064 0.775424 1.431060 3 6 0 1.169244 1.373500 0.233352 4 6 0 2.082143 0.698004 -0.766032 5 6 0 2.090078 -0.852932 -0.614254 6 6 0 1.024593 -1.352554 0.341180 7 1 0 0.256761 -1.110929 2.333603 8 1 0 0.410561 1.374536 2.234209 9 1 0 1.075080 2.454415 0.140218 10 1 0 3.102799 1.080671 -0.627362 11 1 0 3.064091 -1.173258 -0.219798 12 1 0 0.842060 -2.426019 0.337605 13 1 0 1.991622 -1.342036 -1.591662 14 1 0 1.803425 0.994650 -1.786863 15 6 0 -2.584303 0.007838 0.198426 16 6 0 -0.738094 -0.692149 -0.890527 17 6 0 -0.755673 0.688801 -0.915484 18 1 0 -2.873876 0.013400 1.253827 19 1 0 -0.438872 -1.348537 -1.697295 20 1 0 -0.441098 1.347663 -1.711988 21 1 0 -3.478086 0.019938 -0.451271 22 8 0 -1.770356 1.142536 -0.075634 23 8 0 -1.796528 -1.137672 -0.082721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9601382 1.0053329 0.9329716 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.0623672370 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.020718 0.003254 0.007106 Ang= 2.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490218032 A.U. after 12 cycles NFock= 12 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 -0.000474210 0.000772097 0.000039248 2 6 0.000288661 -0.000773449 0.000426715 3 6 -0.000435153 0.000661238 -0.000269182 4 6 0.000702019 -0.001086687 -0.000093121 5 6 -0.000269779 0.000868561 -0.000191351 6 6 0.001337514 -0.000321736 0.000474183 7 1 -0.000023803 0.000103513 0.000056541 8 1 0.000234067 -0.000016380 0.000214711 9 1 0.000167347 0.000035780 -0.000124920 10 1 0.000054008 -0.000255948 0.000360323 11 1 0.000218929 0.000222574 -0.000216180 12 1 -0.000093519 0.000009849 -0.000321809 13 1 -0.000201187 0.000102609 -0.000219532 14 1 0.000233431 -0.000120963 -0.000133467 15 6 0.003139177 0.000749747 -0.002118668 16 6 -0.004252537 -0.001825276 0.002210088 17 6 -0.001459135 0.001313600 0.003867786 18 1 0.000660039 -0.000130497 -0.000634119 19 1 -0.000518514 -0.000360314 0.000328616 20 1 -0.000661355 0.000159599 -0.000009301 21 1 0.000093508 0.000143158 0.000260637 22 8 -0.000572075 0.000973880 -0.002093739 23 8 0.001832567 -0.001224955 -0.001813460 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252537 RMS 0.001100715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004177576 RMS 0.000660638 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00057 0.00224 0.00409 0.00497 Eigenvalues --- 0.01343 0.01459 0.01499 0.01620 0.02297 Eigenvalues --- 0.02370 0.02528 0.02878 0.03202 0.03489 Eigenvalues --- 0.03602 0.04078 0.04362 0.04639 0.05180 Eigenvalues --- 0.05184 0.05473 0.07132 0.07196 0.07503 Eigenvalues --- 0.07518 0.07949 0.08523 0.09125 0.09424 Eigenvalues --- 0.09631 0.10229 0.10657 0.10960 0.11801 Eigenvalues --- 0.11862 0.12609 0.14545 0.18517 0.18960 Eigenvalues --- 0.23038 0.25494 0.25726 0.25829 0.28627 Eigenvalues --- 0.29028 0.29881 0.30410 0.31505 0.31906 Eigenvalues --- 0.31955 0.32772 0.33994 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.37854 0.38791 0.39253 Eigenvalues --- 0.41503 0.41548 0.43832 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D79 1 0.56525 0.56328 -0.17301 0.17144 -0.15778 D82 R21 D11 D69 D5 1 0.15436 -0.12203 0.11847 -0.11760 -0.11495 RFO step: Lambda0=7.702653782D-07 Lambda=-5.84784337D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03115016 RMS(Int)= 0.00063693 Iteration 2 RMS(Cart)= 0.00072799 RMS(Int)= 0.00022829 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66878 -0.00032 0.00000 -0.00199 -0.00177 2.66701 R2 2.61539 0.00052 0.00000 -0.00245 -0.00235 2.61304 R3 2.05382 0.00000 0.00000 0.00046 0.00046 2.05429 R4 2.60884 0.00057 0.00000 0.00475 0.00487 2.61371 R5 2.05420 0.00006 0.00000 0.00001 0.00001 2.05421 R6 2.85871 0.00064 0.00000 0.00409 0.00402 2.86273 R7 2.05791 0.00002 0.00000 0.00012 0.00012 2.05803 R8 4.42936 0.00066 0.00000 -0.07040 -0.07044 4.35892 R9 2.94488 -0.00126 0.00000 -0.00236 -0.00253 2.94235 R10 2.07647 0.00002 0.00000 -0.00039 -0.00039 2.07607 R11 2.07679 0.00003 0.00000 -0.00053 -0.00053 2.07626 R12 2.86450 0.00019 0.00000 -0.00188 -0.00194 2.86255 R13 2.07604 0.00005 0.00000 0.00055 0.00055 2.07659 R14 2.07375 0.00017 0.00000 0.00106 0.00106 2.07481 R15 2.05768 0.00002 0.00000 -0.00013 -0.00013 2.05755 R16 4.25096 0.00067 0.00000 0.08565 0.08566 4.33662 R17 2.06815 -0.00079 0.00000 -0.00183 -0.00183 2.06632 R18 2.08821 -0.00023 0.00000 -0.00092 -0.00092 2.08729 R19 2.68923 -0.00133 0.00000 -0.00558 -0.00559 2.68364 R20 2.68036 -0.00045 0.00000 0.00442 0.00439 2.68475 R21 2.61025 0.00229 0.00000 0.00500 0.00497 2.61522 R22 2.04515 -0.00020 0.00000 -0.00151 -0.00151 2.04364 R23 2.65325 -0.00418 0.00000 -0.02068 -0.02068 2.63257 R24 2.04185 -0.00009 0.00000 0.00169 0.00169 2.04353 R25 2.63263 -0.00306 0.00000 -0.00131 -0.00129 2.63134 A1 2.06181 0.00006 0.00000 0.00602 0.00585 2.06766 A2 2.09188 -0.00012 0.00000 -0.00178 -0.00170 2.09018 A3 2.10087 0.00011 0.00000 -0.00228 -0.00222 2.09865 A4 2.07514 -0.00007 0.00000 -0.00462 -0.00475 2.07038 A5 2.08946 -0.00001 0.00000 0.00053 0.00062 2.09008 A6 2.09086 0.00012 0.00000 0.00367 0.00372 2.09458 A7 2.12597 -0.00030 0.00000 -0.01144 -0.01217 2.11380 A8 2.07497 0.00026 0.00000 0.00098 0.00084 2.07581 A9 1.66905 0.00009 0.00000 0.02203 0.02223 1.69128 A10 2.02517 -0.00005 0.00000 -0.00354 -0.00357 2.02159 A11 1.61216 0.00023 0.00000 0.01990 0.01991 1.63206 A12 1.74876 -0.00010 0.00000 -0.00406 -0.00400 1.74476 A13 1.96398 0.00021 0.00000 0.00484 0.00390 1.96789 A14 1.89828 0.00000 0.00000 -0.00727 -0.00698 1.89130 A15 1.91779 0.00005 0.00000 0.00151 0.00180 1.91960 A16 1.90665 -0.00019 0.00000 -0.00088 -0.00053 1.90612 A17 1.93949 -0.00017 0.00000 -0.00267 -0.00246 1.93703 A18 1.83257 0.00011 0.00000 0.00423 0.00409 1.83666 A19 1.96692 0.00023 0.00000 0.00363 0.00267 1.96959 A20 1.90675 -0.00032 0.00000 -0.00276 -0.00246 1.90430 A21 1.93518 -0.00010 0.00000 0.00049 0.00074 1.93592 A22 1.87630 0.00009 0.00000 0.00456 0.00483 1.88113 A23 1.92989 0.00002 0.00000 -0.00337 -0.00305 1.92685 A24 1.84355 0.00008 0.00000 -0.00285 -0.00300 1.84056 A25 2.08502 -0.00013 0.00000 0.01353 0.01282 2.09784 A26 2.07362 0.00026 0.00000 0.00426 0.00420 2.07782 A27 1.71827 0.00007 0.00000 -0.01638 -0.01622 1.70205 A28 2.02717 -0.00011 0.00000 -0.00044 -0.00051 2.02667 A29 1.67992 0.00022 0.00000 -0.02318 -0.02307 1.65684 A30 1.72771 -0.00034 0.00000 0.00229 0.00230 1.73001 A31 1.93148 0.00020 0.00000 -0.00072 -0.00074 1.93074 A32 1.91028 -0.00095 0.00000 0.00170 0.00181 1.91209 A33 1.92006 -0.00110 0.00000 -0.00861 -0.00856 1.91150 A34 1.91841 -0.00052 0.00000 -0.00062 -0.00064 1.91777 A35 1.91934 -0.00037 0.00000 -0.00092 -0.00091 1.91843 A36 1.86305 0.00281 0.00000 0.00950 0.00933 1.87238 A37 1.88954 -0.00041 0.00000 -0.01905 -0.01935 1.87018 A38 1.58426 -0.00005 0.00000 -0.02946 -0.02923 1.55503 A39 1.75435 0.00042 0.00000 0.01720 0.01738 1.77173 A40 2.20981 0.00010 0.00000 0.01083 0.01020 2.22001 A41 1.89446 0.00074 0.00000 0.00825 0.00822 1.90268 A42 2.03182 -0.00084 0.00000 0.00082 0.00079 2.03261 A43 1.84704 -0.00019 0.00000 0.01940 0.01908 1.86612 A44 1.51486 0.00007 0.00000 0.02430 0.02474 1.53960 A45 1.77984 0.00070 0.00000 0.01329 0.01350 1.79334 A46 2.23857 -0.00014 0.00000 -0.01602 -0.01670 2.22188 A47 1.90074 0.00052 0.00000 -0.00037 -0.00097 1.89977 A48 2.04637 -0.00066 0.00000 -0.01130 -0.01202 2.03435 A49 1.84730 -0.00209 0.00000 -0.00040 -0.00064 1.84665 A50 1.85091 -0.00201 0.00000 -0.00526 -0.00548 1.84543 D1 0.00940 0.00014 0.00000 0.00727 0.00730 0.01670 D2 2.89977 0.00031 0.00000 0.00592 0.00602 2.90579 D3 -2.87848 -0.00012 0.00000 -0.00089 -0.00093 -2.87942 D4 0.01189 0.00005 0.00000 -0.00224 -0.00222 0.00967 D5 0.61225 -0.00017 0.00000 -0.02547 -0.02570 0.58656 D6 -3.00639 -0.00016 0.00000 0.01418 0.01414 -2.99226 D7 -1.17050 -0.00044 0.00000 0.00818 0.00820 -1.16230 D8 -2.78441 0.00005 0.00000 -0.01718 -0.01733 -2.80174 D9 -0.11987 0.00007 0.00000 0.02247 0.02250 -0.09737 D10 1.71602 -0.00021 0.00000 0.01647 0.01656 1.73258 D11 -0.54325 -0.00010 0.00000 -0.02906 -0.02879 -0.57204 D12 2.96907 0.00019 0.00000 0.01533 0.01549 2.98457 D13 1.13780 0.00019 0.00000 0.00667 0.00657 1.14437 D14 2.84977 -0.00024 0.00000 -0.02725 -0.02705 2.82272 D15 0.07891 0.00004 0.00000 0.01714 0.01724 0.09614 D16 -1.75237 0.00004 0.00000 0.00848 0.00832 -1.74405 D17 0.42122 0.00017 0.00000 0.07097 0.07094 0.49216 D18 -1.69377 0.00028 0.00000 0.07396 0.07391 -1.61987 D19 2.59233 0.00013 0.00000 0.07212 0.07193 2.66426 D20 -3.08119 -0.00004 0.00000 0.02873 0.02891 -3.05227 D21 1.08700 0.00007 0.00000 0.03172 0.03188 1.11888 D22 -0.91008 -0.00008 0.00000 0.02988 0.02990 -0.88018 D23 -1.29125 -0.00005 0.00000 0.03379 0.03400 -1.25725 D24 2.87694 0.00007 0.00000 0.03678 0.03696 2.91391 D25 0.87986 -0.00009 0.00000 0.03494 0.03498 0.91484 D26 -1.05477 -0.00006 0.00000 0.02879 0.02894 -1.02583 D27 2.97764 0.00009 0.00000 0.03483 0.03470 3.01234 D28 0.93235 0.00072 0.00000 0.04068 0.04064 0.97299 D29 1.07956 -0.00032 0.00000 0.02252 0.02270 1.10226 D30 -1.17121 -0.00017 0.00000 0.02856 0.02846 -1.14276 D31 3.06668 0.00046 0.00000 0.03441 0.03440 3.10108 D32 3.12134 -0.00033 0.00000 0.02277 0.02293 -3.13891 D33 0.87057 -0.00018 0.00000 0.02880 0.02869 0.89926 D34 -1.17473 0.00045 0.00000 0.03466 0.03464 -1.14009 D35 0.16038 -0.00014 0.00000 -0.08483 -0.08487 0.07550 D36 -1.92409 -0.00017 0.00000 -0.09100 -0.09098 -2.01506 D37 2.33429 -0.00002 0.00000 -0.08617 -0.08631 2.24798 D38 2.27058 -0.00014 0.00000 -0.09147 -0.09152 2.17906 D39 0.18612 -0.00018 0.00000 -0.09764 -0.09762 0.08850 D40 -1.83869 -0.00002 0.00000 -0.09281 -0.09296 -1.93165 D41 -1.99872 -0.00022 0.00000 -0.08837 -0.08827 -2.08700 D42 2.20000 -0.00026 0.00000 -0.09454 -0.09438 2.10562 D43 0.17519 -0.00010 0.00000 -0.08972 -0.08971 0.08548 D44 -0.67487 0.00013 0.00000 0.06886 0.06888 -0.60600 D45 2.93147 0.00001 0.00000 0.02911 0.02905 2.96052 D46 1.12972 0.00031 0.00000 0.03889 0.03868 1.16840 D47 1.42715 -0.00007 0.00000 0.07069 0.07071 1.49786 D48 -1.24968 -0.00019 0.00000 0.03095 0.03088 -1.21880 D49 -3.05144 0.00011 0.00000 0.04073 0.04051 -3.01093 D50 -2.85168 0.00007 0.00000 0.06810 0.06825 -2.78343 D51 0.75467 -0.00004 0.00000 0.02835 0.02842 0.78309 D52 -1.04709 0.00025 0.00000 0.03813 0.03806 -1.00904 D53 0.94103 0.00010 0.00000 0.02761 0.02730 0.96833 D54 -3.08653 0.00007 0.00000 0.02110 0.02134 -3.06518 D55 -1.04335 -0.00076 0.00000 0.01749 0.01748 -1.02586 D56 -1.17253 0.00016 0.00000 0.02274 0.02249 -1.15004 D57 1.08309 0.00013 0.00000 0.01622 0.01653 1.09963 D58 3.12627 -0.00070 0.00000 0.01261 0.01267 3.13895 D59 3.05488 0.00030 0.00000 0.02820 0.02790 3.08278 D60 -0.97267 0.00027 0.00000 0.02168 0.02194 -0.95073 D61 1.07051 -0.00056 0.00000 0.01807 0.01808 1.08859 D62 2.42637 -0.00001 0.00000 -0.03907 -0.03908 2.38729 D63 -1.73207 -0.00071 0.00000 -0.03927 -0.03924 -1.77131 D64 0.34893 0.00020 0.00000 -0.03516 -0.03521 0.31372 D65 -2.38731 -0.00037 0.00000 0.00705 0.00715 -2.38015 D66 1.76416 0.00035 0.00000 0.01423 0.01424 1.77841 D67 -0.31624 -0.00047 0.00000 0.00992 0.01003 -0.30621 D68 0.06677 -0.00004 0.00000 -0.03323 -0.03313 0.03364 D69 1.78769 -0.00016 0.00000 0.00905 0.00872 1.79641 D70 -1.83513 -0.00095 0.00000 -0.05709 -0.05707 -1.89220 D71 -1.77001 0.00034 0.00000 0.01730 0.01764 -1.75237 D72 -0.04909 0.00021 0.00000 0.05958 0.05949 0.01041 D73 2.61128 -0.00058 0.00000 -0.00656 -0.00629 2.60499 D74 1.95637 0.00059 0.00000 -0.01848 -0.01849 1.93789 D75 -2.60590 0.00047 0.00000 0.02380 0.02337 -2.58253 D76 0.05447 -0.00032 0.00000 -0.04234 -0.04242 0.01205 D77 2.14510 0.00015 0.00000 0.00770 0.00753 2.15264 D78 0.16448 0.00016 0.00000 0.01831 0.01830 0.18278 D79 -2.45957 0.00010 0.00000 -0.01681 -0.01668 -2.47625 D80 -2.19707 0.00019 0.00000 0.02084 0.02091 -2.17617 D81 -0.25011 0.00047 0.00000 0.04840 0.04816 -0.20194 D82 2.47033 -0.00010 0.00000 -0.01140 -0.01155 2.45878 Item Value Threshold Converged? Maximum Force 0.004178 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.145894 0.001800 NO RMS Displacement 0.031153 0.001200 NO Predicted change in Energy=-3.424403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237543 1.760656 0.073385 2 6 0 -2.209847 3.171700 0.077908 3 6 0 -1.882701 3.831761 -1.092690 4 6 0 -0.903087 3.233354 -2.081204 5 6 0 -0.881165 1.677024 -2.040143 6 6 0 -1.916392 1.098847 -1.097470 7 1 0 -2.720195 1.227845 0.888802 8 1 0 -2.663409 3.717523 0.901324 9 1 0 -2.002493 4.913226 -1.138932 10 1 0 0.100344 3.615314 -1.848443 11 1 0 0.107890 1.340050 -1.699897 12 1 0 -2.069278 0.022381 -1.155341 13 1 0 -1.003154 1.256526 -3.047007 14 1 0 -1.122596 3.597161 -3.094431 15 6 0 -5.585248 2.445911 -1.278145 16 6 0 -3.719730 1.789624 -2.337266 17 6 0 -3.729474 3.173189 -2.307717 18 1 0 -5.887861 2.416176 -0.227825 19 1 0 -3.384653 1.155300 -3.146514 20 1 0 -3.412383 3.847694 -3.091236 21 1 0 -6.470959 2.461518 -1.937913 22 8 0 -4.789238 3.598687 -1.511005 23 8 0 -4.781978 1.311801 -1.573049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411323 0.000000 3 C 2.403148 1.383114 0.000000 4 C 2.931188 2.524517 1.514890 0.000000 5 C 2.512719 2.913004 2.558053 1.557027 0.000000 6 C 1.382762 2.400906 2.733126 2.559422 1.514799 7 H 1.087081 2.167159 3.377586 4.018069 3.487479 8 H 2.167066 1.087040 2.144445 3.496945 3.999032 9 H 3.385802 2.134621 1.089061 2.217777 3.541548 10 H 3.549492 3.040494 2.133185 1.098611 2.181073 11 H 2.970269 3.447817 3.246503 2.179925 1.098885 12 H 2.135341 3.385096 3.814462 3.539431 2.220885 13 H 3.393333 3.858639 3.350343 2.202417 1.097941 14 H 3.827651 3.380364 2.154011 1.098712 2.203801 15 C 3.674689 3.709310 3.957756 4.815350 4.827031 16 C 2.830010 3.165904 3.015622 3.175437 2.856294 17 C 3.144957 2.828511 2.306639 2.836087 3.228463 18 H 3.720922 3.767237 4.335111 5.380591 5.375672 19 H 3.471321 3.980318 3.692899 3.407545 2.786342 20 H 3.968729 3.456376 2.516818 2.773832 3.496237 21 H 4.739023 4.767070 4.862518 5.622940 5.645501 22 O 3.521335 3.059447 2.945721 3.944713 4.387005 23 O 3.063718 3.577812 3.871273 4.358484 3.945619 6 7 8 9 10 6 C 0.000000 7 H 2.146629 0.000000 8 H 3.377969 2.490357 0.000000 9 H 3.815575 4.267180 2.455435 0.000000 10 H 3.311161 4.598691 3.899999 2.570973 0.000000 11 H 2.125751 3.835625 4.483172 4.187599 2.280121 12 H 1.088808 2.460763 4.270473 4.891328 4.254036 13 H 2.158602 4.294141 4.939865 4.243923 2.866731 14 H 3.295381 4.902257 4.284232 2.515993 1.745966 15 C 3.912509 3.793135 3.860599 4.352374 5.832555 16 C 2.294841 3.423766 3.914214 3.760558 4.262049 17 C 3.009129 3.875660 3.425017 2.715926 3.882514 18 H 4.273664 3.562736 3.655896 4.707596 6.318460 19 H 2.521420 4.090298 4.844602 4.479147 4.458908 20 H 3.710695 4.814918 4.064289 2.633371 3.733335 21 H 4.827763 4.855974 4.912866 5.159111 6.672426 22 O 3.830594 3.957386 3.217546 3.103611 4.901239 23 O 2.912578 3.212274 4.049488 4.569929 5.405468 11 12 13 14 15 11 H 0.000000 12 H 2.602471 0.000000 13 H 1.748170 2.497627 0.000000 14 H 2.924614 4.175563 2.344160 0.000000 15 C 5.814863 4.272076 5.053622 4.953739 0.000000 16 C 3.906281 2.691484 2.857921 3.253551 2.243347 17 C 4.295953 3.743236 3.413645 2.755809 2.243401 18 H 6.266903 4.601317 5.757859 5.685060 1.093449 19 H 3.784797 2.641683 2.385726 3.329009 3.162135 20 H 4.540532 4.492733 3.538431 2.303454 3.158107 21 H 6.677993 5.092799 5.707801 5.588578 1.104545 22 O 5.396201 4.507177 4.709507 3.993933 1.420123 23 O 4.891595 3.032463 4.056492 4.574773 1.420709 16 17 18 19 20 16 C 0.000000 17 C 1.383915 0.000000 18 H 3.089191 3.091545 0.000000 19 H 1.081446 2.212320 4.046555 0.000000 20 H 2.213276 1.081391 4.046772 2.693105 0.000000 21 H 2.860102 2.856390 1.807334 3.562613 3.550567 22 O 2.258155 1.392443 2.062003 3.258510 2.110655 23 O 1.393095 2.261032 2.062097 2.110167 3.257520 21 22 23 21 H 0.000000 22 O 2.074509 0.000000 23 O 2.075483 2.287739 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 0.793773 -0.678559 1.476547 2 6 0 0.826852 0.732210 1.454862 3 6 0 1.124460 1.369789 0.264095 4 6 0 2.074547 0.749621 -0.739708 5 6 0 2.091766 -0.805802 -0.671192 6 6 0 1.080443 -1.362605 0.309528 7 1 0 0.331520 -1.194620 2.314251 8 1 0 0.397926 1.294620 2.280315 9 1 0 1.007494 2.450746 0.201624 10 1 0 3.085365 1.131450 -0.541217 11 1 0 3.088455 -1.140797 -0.351914 12 1 0 0.922018 -2.439281 0.275259 13 1 0 1.940831 -1.243766 -1.666622 14 1 0 1.828885 1.096126 -1.752996 15 6 0 -2.586915 -0.003509 0.204307 16 6 0 -0.753398 -0.686557 -0.893085 17 6 0 -0.757166 0.697345 -0.888244 18 1 0 -2.860920 -0.013129 1.262825 19 1 0 -0.442856 -1.336698 -1.699562 20 1 0 -0.459013 1.356348 -1.692126 21 1 0 -3.490201 0.004008 -0.431333 22 8 0 -1.793241 1.141533 -0.070845 23 8 0 -1.796217 -1.146108 -0.091801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546483 1.0000999 0.9282293 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3155461594 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.013847 -0.002676 -0.005371 Ang= -1.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490538890 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018994 -0.000053295 0.000129841 2 6 0.000128004 0.000175170 -0.000314892 3 6 0.000066410 -0.000169986 0.000210565 4 6 -0.000156787 0.000104508 0.000025377 5 6 0.000137624 -0.000098262 0.000111913 6 6 0.000011140 0.000072978 -0.000112108 7 1 0.000045095 -0.000006291 0.000003435 8 1 0.000033973 0.000026192 0.000023893 9 1 -0.000156732 -0.000043487 -0.000080884 10 1 -0.000007601 -0.000015563 0.000133322 11 1 0.000000676 -0.000084208 -0.000160606 12 1 0.000085928 -0.000012255 0.000017128 13 1 -0.000147805 0.000006350 0.000019348 14 1 0.000153588 0.000076448 0.000008763 15 6 -0.000027557 -0.000333031 0.000168318 16 6 0.000618219 0.000352274 0.000114972 17 6 -0.000330817 -0.000402011 -0.000176075 18 1 -0.000061641 0.000094964 0.000015010 19 1 -0.000099301 0.000017016 -0.000057209 20 1 0.000096985 0.000031839 0.000079622 21 1 -0.000009177 -0.000091607 -0.000004855 22 8 0.000176173 0.000159514 -0.000099747 23 8 -0.000537401 0.000192744 -0.000055131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618219 RMS 0.000165765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382356 RMS 0.000070451 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00032 0.00304 0.00426 0.00497 Eigenvalues --- 0.01344 0.01459 0.01499 0.01619 0.02298 Eigenvalues --- 0.02373 0.02528 0.02878 0.03202 0.03500 Eigenvalues --- 0.03608 0.04079 0.04362 0.04643 0.05184 Eigenvalues --- 0.05189 0.05477 0.07132 0.07199 0.07503 Eigenvalues --- 0.07519 0.07949 0.08524 0.09139 0.09443 Eigenvalues --- 0.09632 0.10235 0.10658 0.10961 0.11806 Eigenvalues --- 0.11867 0.12626 0.14560 0.18582 0.18975 Eigenvalues --- 0.23094 0.25510 0.25773 0.25877 0.28655 Eigenvalues --- 0.29121 0.29884 0.30414 0.31509 0.31910 Eigenvalues --- 0.31986 0.32772 0.33997 0.35270 0.35274 Eigenvalues --- 0.35972 0.36065 0.37905 0.38792 0.39277 Eigenvalues --- 0.41528 0.41576 0.43844 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56614 -0.56260 -0.17254 0.17130 0.15671 D82 R21 D11 D5 D69 1 -0.15523 0.12221 -0.11723 0.11627 0.11444 RFO step: Lambda0=1.978384765D-07 Lambda=-1.80708096D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04848973 RMS(Int)= 0.00147677 Iteration 2 RMS(Cart)= 0.00184202 RMS(Int)= 0.00038613 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00038613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66701 0.00005 0.00000 0.00059 0.00045 2.66747 R2 2.61304 0.00004 0.00000 0.00290 0.00285 2.61589 R3 2.05429 -0.00001 0.00000 -0.00031 -0.00031 2.05398 R4 2.61371 -0.00029 0.00000 -0.00422 -0.00430 2.60941 R5 2.05421 0.00002 0.00000 0.00045 0.00045 2.05466 R6 2.86273 -0.00011 0.00000 -0.00249 -0.00240 2.86033 R7 2.05803 -0.00002 0.00000 -0.00072 -0.00072 2.05731 R8 4.35892 0.00008 0.00000 0.02598 0.02593 4.38485 R9 2.94235 0.00007 0.00000 0.00233 0.00259 2.94494 R10 2.07607 0.00002 0.00000 0.00081 0.00081 2.07688 R11 2.07626 -0.00001 0.00000 -0.00132 -0.00132 2.07495 R12 2.86255 -0.00007 0.00000 0.00048 0.00060 2.86315 R13 2.07659 -0.00002 0.00000 -0.00105 -0.00105 2.07554 R14 2.07481 -0.00001 0.00000 0.00122 0.00122 2.07603 R15 2.05755 0.00000 0.00000 0.00058 0.00058 2.05813 R16 4.33662 0.00009 0.00000 -0.02513 -0.02515 4.31147 R17 2.06632 0.00003 0.00000 0.00071 0.00071 2.06703 R18 2.08729 0.00001 0.00000 -0.00005 -0.00005 2.08724 R19 2.68364 0.00019 0.00000 0.00528 0.00540 2.68905 R20 2.68475 -0.00022 0.00000 -0.00468 -0.00454 2.68022 R21 2.61522 -0.00028 0.00000 -0.00259 -0.00288 2.61234 R22 2.04364 0.00000 0.00000 0.00078 0.00078 2.04442 R23 2.63257 0.00038 0.00000 0.00608 0.00604 2.63861 R24 2.04353 -0.00001 0.00000 -0.00093 -0.00093 2.04260 R25 2.63134 0.00001 0.00000 -0.00361 -0.00369 2.62765 A1 2.06766 -0.00008 0.00000 -0.00047 -0.00094 2.06672 A2 2.09018 0.00004 0.00000 0.00074 0.00096 2.09114 A3 2.09865 0.00003 0.00000 -0.00260 -0.00240 2.09625 A4 2.07038 0.00005 0.00000 0.00038 -0.00014 2.07024 A5 2.09008 -0.00002 0.00000 -0.00029 -0.00005 2.09003 A6 2.09458 -0.00004 0.00000 0.00274 0.00295 2.09753 A7 2.11380 0.00001 0.00000 -0.01030 -0.01091 2.10289 A8 2.07581 0.00000 0.00000 0.00401 0.00399 2.07980 A9 1.69128 0.00006 0.00000 0.00392 0.00424 1.69552 A10 2.02159 -0.00001 0.00000 0.00518 0.00585 2.02744 A11 1.63206 -0.00001 0.00000 0.01411 0.01362 1.64568 A12 1.74476 -0.00005 0.00000 -0.01595 -0.01580 1.72896 A13 1.96789 0.00003 0.00000 0.00401 0.00190 1.96979 A14 1.89130 -0.00003 0.00000 -0.00971 -0.00910 1.88219 A15 1.91960 -0.00001 0.00000 0.00562 0.00631 1.92590 A16 1.90612 0.00002 0.00000 -0.00196 -0.00130 1.90482 A17 1.93703 0.00000 0.00000 -0.00018 0.00038 1.93741 A18 1.83666 -0.00001 0.00000 0.00170 0.00139 1.83805 A19 1.96959 -0.00007 0.00000 -0.00049 -0.00255 1.96703 A20 1.90430 0.00006 0.00000 0.00324 0.00388 1.90818 A21 1.93592 0.00003 0.00000 0.00058 0.00111 1.93704 A22 1.88113 0.00002 0.00000 0.00809 0.00870 1.88983 A23 1.92685 -0.00001 0.00000 -0.00824 -0.00759 1.91926 A24 1.84056 -0.00002 0.00000 -0.00291 -0.00321 1.83735 A25 2.09784 0.00001 0.00000 0.01101 0.01049 2.10833 A26 2.07782 0.00001 0.00000 -0.00333 -0.00341 2.07442 A27 1.70205 0.00001 0.00000 0.00433 0.00469 1.70675 A28 2.02667 -0.00004 0.00000 -0.00752 -0.00687 2.01979 A29 1.65684 -0.00001 0.00000 -0.01522 -0.01579 1.64106 A30 1.73001 0.00003 0.00000 0.01060 0.01073 1.74074 A31 1.93074 -0.00003 0.00000 -0.00188 -0.00188 1.92886 A32 1.91209 0.00001 0.00000 -0.00284 -0.00288 1.90921 A33 1.91150 0.00015 0.00000 0.00623 0.00618 1.91769 A34 1.91777 0.00007 0.00000 0.00006 0.00011 1.91789 A35 1.91843 -0.00007 0.00000 -0.00164 -0.00158 1.91685 A36 1.87238 -0.00014 0.00000 0.00016 0.00012 1.87251 A37 1.87018 0.00005 0.00000 0.00928 0.00856 1.87875 A38 1.55503 -0.00003 0.00000 -0.00104 -0.00065 1.55438 A39 1.77173 0.00013 0.00000 0.02679 0.02714 1.79887 A40 2.22001 0.00000 0.00000 -0.00659 -0.00701 2.21301 A41 1.90268 -0.00008 0.00000 -0.00612 -0.00609 1.89659 A42 2.03261 0.00001 0.00000 -0.00472 -0.00492 2.02769 A43 1.86612 -0.00002 0.00000 -0.00756 -0.00823 1.85789 A44 1.53960 -0.00005 0.00000 -0.00446 -0.00412 1.53548 A45 1.79334 0.00003 0.00000 -0.01532 -0.01493 1.77841 A46 2.22188 0.00003 0.00000 0.00651 0.00610 2.22798 A47 1.89977 0.00004 0.00000 0.00714 0.00732 1.90710 A48 2.03435 -0.00005 0.00000 0.00017 0.00002 2.03437 A49 1.84665 0.00008 0.00000 0.00012 -0.00016 1.84650 A50 1.84543 0.00011 0.00000 0.00624 0.00605 1.85148 D1 0.01670 -0.00002 0.00000 -0.03970 -0.03968 -0.02298 D2 2.90579 -0.00002 0.00000 -0.02683 -0.02680 2.87899 D3 -2.87942 0.00000 0.00000 -0.02880 -0.02882 -2.90823 D4 0.00967 0.00000 0.00000 -0.01594 -0.01594 -0.00626 D5 0.58656 0.00006 0.00000 0.00401 0.00365 0.59021 D6 -2.99226 0.00002 0.00000 0.00252 0.00242 -2.98984 D7 -1.16230 0.00006 0.00000 0.01671 0.01694 -1.14536 D8 -2.80174 0.00004 0.00000 -0.00645 -0.00676 -2.80850 D9 -0.09737 -0.00001 0.00000 -0.00794 -0.00798 -0.10536 D10 1.73258 0.00004 0.00000 0.00624 0.00654 1.73912 D11 -0.57204 -0.00004 0.00000 -0.00502 -0.00464 -0.57669 D12 2.98457 -0.00004 0.00000 -0.00325 -0.00315 2.98141 D13 1.14437 -0.00001 0.00000 0.01201 0.01175 1.15613 D14 2.82272 -0.00004 0.00000 -0.01747 -0.01713 2.80559 D15 0.09614 -0.00004 0.00000 -0.01570 -0.01564 0.08050 D16 -1.74405 -0.00001 0.00000 -0.00044 -0.00073 -1.74478 D17 0.49216 0.00007 0.00000 0.08753 0.08753 0.57969 D18 -1.61987 0.00005 0.00000 0.09412 0.09419 -1.52567 D19 2.66426 0.00008 0.00000 0.09447 0.09425 2.75850 D20 -3.05227 0.00007 0.00000 0.08570 0.08581 -2.96646 D21 1.11888 0.00005 0.00000 0.09229 0.09248 1.21136 D22 -0.88018 0.00008 0.00000 0.09264 0.09253 -0.78765 D23 -1.25725 0.00001 0.00000 0.07586 0.07607 -1.18119 D24 2.91391 -0.00001 0.00000 0.08245 0.08273 2.99664 D25 0.91484 0.00002 0.00000 0.08280 0.08279 0.99763 D26 -1.02583 0.00000 0.00000 0.04541 0.04508 -0.98075 D27 3.01234 0.00000 0.00000 0.04164 0.04169 3.05404 D28 0.97299 0.00006 0.00000 0.04374 0.04370 1.01670 D29 1.10226 0.00002 0.00000 0.03806 0.03716 1.13942 D30 -1.14276 0.00002 0.00000 0.03428 0.03378 -1.10898 D31 3.10108 0.00008 0.00000 0.03638 0.03579 3.13687 D32 -3.13891 0.00001 0.00000 0.04407 0.04364 -3.09527 D33 0.89926 0.00000 0.00000 0.04030 0.04026 0.93952 D34 -1.14009 0.00006 0.00000 0.04240 0.04227 -1.09782 D35 0.07550 -0.00003 0.00000 -0.11548 -0.11545 -0.03995 D36 -2.01506 -0.00006 0.00000 -0.12758 -0.12745 -2.14252 D37 2.24798 -0.00008 0.00000 -0.12629 -0.12649 2.12148 D38 2.17906 -0.00004 0.00000 -0.12652 -0.12661 2.05245 D39 0.08850 -0.00006 0.00000 -0.13861 -0.13862 -0.05012 D40 -1.93165 -0.00009 0.00000 -0.13732 -0.13766 -2.06931 D41 -2.08700 -0.00004 0.00000 -0.12572 -0.12548 -2.21248 D42 2.10562 -0.00006 0.00000 -0.13781 -0.13748 1.96814 D43 0.08548 -0.00008 0.00000 -0.13653 -0.13653 -0.05105 D44 -0.60600 -0.00001 0.00000 0.08002 0.07997 -0.52602 D45 2.96052 0.00002 0.00000 0.08064 0.08050 3.04103 D46 1.16840 0.00000 0.00000 0.07809 0.07786 1.24626 D47 1.49786 0.00004 0.00000 0.08925 0.08917 1.58704 D48 -1.21880 0.00007 0.00000 0.08987 0.08970 -1.12910 D49 -3.01093 0.00005 0.00000 0.08732 0.08706 -2.92387 D50 -2.78343 0.00001 0.00000 0.08598 0.08618 -2.69725 D51 0.78309 0.00004 0.00000 0.08659 0.08671 0.86980 D52 -1.00904 0.00002 0.00000 0.08405 0.08407 -0.92497 D53 0.96833 -0.00001 0.00000 0.04230 0.04265 1.01099 D54 -3.06518 -0.00001 0.00000 0.03696 0.03686 -3.02832 D55 -1.02586 0.00000 0.00000 0.03418 0.03414 -0.99173 D56 -1.15004 -0.00002 0.00000 0.03338 0.03435 -1.11569 D57 1.09963 -0.00002 0.00000 0.02805 0.02855 1.12818 D58 3.13895 -0.00001 0.00000 0.02527 0.02583 -3.11841 D59 3.08278 0.00001 0.00000 0.04264 0.04314 3.12593 D60 -0.95073 0.00001 0.00000 0.03731 0.03735 -0.91338 D61 1.08859 0.00003 0.00000 0.03453 0.03463 1.12321 D62 2.38729 0.00007 0.00000 -0.01493 -0.01490 2.37239 D63 -1.77131 0.00008 0.00000 -0.01906 -0.01902 -1.79033 D64 0.31372 -0.00004 0.00000 -0.02090 -0.02078 0.29295 D65 -2.38015 0.00007 0.00000 0.01922 0.01920 -2.36096 D66 1.77841 0.00005 0.00000 0.01858 0.01856 1.79697 D67 -0.30621 0.00009 0.00000 0.01934 0.01924 -0.28697 D68 0.03364 -0.00002 0.00000 -0.05134 -0.05134 -0.01770 D69 1.79641 -0.00010 0.00000 -0.06064 -0.06099 1.73542 D70 -1.89220 -0.00006 0.00000 -0.03336 -0.03355 -1.92574 D71 -1.75237 -0.00002 0.00000 -0.05461 -0.05425 -1.80661 D72 0.01041 -0.00009 0.00000 -0.06390 -0.06390 -0.05349 D73 2.60499 -0.00006 0.00000 -0.03662 -0.03646 2.56853 D74 1.93789 0.00011 0.00000 -0.01895 -0.01879 1.91910 D75 -2.58253 0.00004 0.00000 -0.02824 -0.02843 -2.61096 D76 0.01205 0.00007 0.00000 -0.00096 -0.00099 0.01106 D77 2.15264 0.00002 0.00000 0.00955 0.00908 2.16172 D78 0.18278 -0.00006 0.00000 -0.01091 -0.01086 0.17192 D79 -2.47625 0.00005 0.00000 0.02104 0.02105 -2.45520 D80 -2.17617 -0.00003 0.00000 0.02636 0.02683 -2.14933 D81 -0.20194 -0.00002 0.00000 0.01347 0.01341 -0.18853 D82 2.45878 0.00003 0.00000 0.03938 0.03926 2.49805 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.229102 0.001800 NO RMS Displacement 0.048490 0.001200 NO Predicted change in Energy=-1.209760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214178 1.760423 0.079266 2 6 0 -2.226483 3.171930 0.076935 3 6 0 -1.899560 3.834217 -1.089774 4 6 0 -0.881795 3.249430 -2.045401 5 6 0 -0.903553 1.691451 -2.074108 6 6 0 -1.901270 1.102481 -1.097765 7 1 0 -2.670982 1.217391 0.902576 8 1 0 -2.698293 3.708713 0.896347 9 1 0 -2.050301 4.910795 -1.148779 10 1 0 0.113493 3.590075 -1.727207 11 1 0 0.094183 1.309169 -1.819727 12 1 0 -2.027963 0.021814 -1.145518 13 1 0 -1.106210 1.319440 -3.087732 14 1 0 -1.021750 3.663638 -3.052615 15 6 0 -5.588520 2.464668 -1.279889 16 6 0 -3.718819 1.758061 -2.311072 17 6 0 -3.728403 3.140158 -2.337852 18 1 0 -5.882523 2.487199 -0.226556 19 1 0 -3.403672 1.096686 -3.107119 20 1 0 -3.383843 3.787609 -3.131844 21 1 0 -6.480876 2.452659 -1.930675 22 8 0 -4.791427 3.606575 -1.572408 23 8 0 -4.792399 1.318686 -1.533892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411562 0.000000 3 C 2.401304 1.380838 0.000000 4 C 2.916607 2.513664 1.513620 0.000000 5 C 2.521808 2.927277 2.559763 1.558395 0.000000 6 C 1.384270 2.401730 2.731749 2.558658 1.515114 7 H 1.086919 2.167829 3.378214 4.002617 3.494164 8 H 2.167446 1.087279 2.144389 3.487763 4.014230 9 H 3.385232 2.134729 1.088680 2.220242 3.540543 10 H 3.468289 2.984169 2.125631 1.099038 2.181627 11 H 3.022969 3.528839 3.299047 2.183592 1.098330 12 H 2.134838 3.384824 3.814972 3.541327 2.216814 13 H 3.384071 3.834299 3.308374 2.204920 1.098587 14 H 3.853932 3.389283 2.156940 1.098014 2.204760 15 C 3.705327 3.693844 3.939574 4.832714 4.814308 16 C 2.824476 3.150980 3.018559 3.216126 2.826006 17 C 3.168439 2.843936 2.320363 2.863677 3.185607 18 H 3.752131 3.731969 4.292273 5.375544 5.369991 19 H 3.465327 3.978770 3.718348 3.481582 2.769738 20 H 3.973516 3.466238 2.524939 2.780330 3.415336 21 H 4.766945 4.758961 4.858424 5.656652 5.630856 22 O 3.574705 3.080290 2.940689 3.954301 4.362908 23 O 3.073213 3.551507 3.859231 4.391155 3.943845 6 7 8 9 10 6 C 0.000000 7 H 2.146398 0.000000 8 H 3.377007 2.491480 0.000000 9 H 3.811571 4.270192 2.459153 0.000000 10 H 3.262452 4.505407 3.847499 2.600170 0.000000 11 H 2.132084 3.881430 4.575237 4.245079 2.282864 12 H 1.089115 2.457146 4.267526 4.889033 4.201986 13 H 2.153870 4.287363 4.910828 4.189114 2.914530 14 H 3.339838 4.934331 4.290352 2.497580 1.746681 15 C 3.935040 3.851088 3.825842 4.303455 5.829201 16 C 2.281531 3.423130 3.890251 3.751615 4.287633 17 C 3.004723 3.913508 3.441573 2.713867 3.916054 18 H 4.304280 3.633366 3.590590 4.627120 6.278574 19 H 2.508934 4.077874 4.831975 4.496013 4.526764 20 H 3.680410 4.836397 4.086872 2.640535 3.774040 21 H 4.846599 4.905965 4.886477 5.126772 6.694835 22 O 3.853412 4.041044 3.238270 3.064999 4.907389 23 O 2.931822 3.232189 4.000447 4.535489 5.409654 11 12 13 14 15 11 H 0.000000 12 H 2.572032 0.000000 13 H 1.746106 2.511107 0.000000 14 H 2.882507 4.232300 2.345982 0.000000 15 C 5.824064 4.320087 4.966985 5.043359 0.000000 16 C 3.870648 2.689249 2.760673 3.384567 2.249092 17 C 4.270029 3.746629 3.279212 2.847962 2.244016 18 H 6.296584 4.666931 5.688862 5.744365 1.093826 19 H 3.733299 2.625986 2.308317 3.502251 3.159700 20 H 4.467771 4.468234 3.358781 2.366670 3.168677 21 H 6.674675 5.133606 5.613377 5.703269 1.104521 22 O 5.404483 4.546370 4.594346 4.050275 1.422982 23 O 4.894945 3.078119 4.000301 4.692879 1.418309 16 17 18 19 20 16 C 0.000000 17 C 1.382390 0.000000 18 H 3.091676 3.086123 0.000000 19 H 1.081861 2.207487 4.046711 0.000000 20 H 2.214711 1.080897 4.046624 2.691109 0.000000 21 H 2.873348 2.866105 1.806444 3.562565 3.580017 22 O 2.261220 1.390492 2.062720 3.252805 2.108532 23 O 1.396292 2.257477 2.064684 2.110187 3.260838 21 22 23 21 H 0.000000 22 O 2.077045 0.000000 23 O 2.072266 2.288214 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 0.822922 -0.705720 1.468533 2 6 0 0.815753 0.705822 1.466232 3 6 0 1.109509 1.366743 0.289965 4 6 0 2.095602 0.778077 -0.696006 5 6 0 2.067240 -0.779815 -0.723657 6 6 0 1.097491 -1.364969 0.282698 7 1 0 0.389350 -1.246954 2.305477 8 1 0 0.371043 1.244452 2.299471 9 1 0 0.961012 2.443862 0.235304 10 1 0 3.101348 1.115089 -0.408287 11 1 0 3.070831 -1.165743 -0.499619 12 1 0 0.965423 -2.445167 0.239082 13 1 0 1.832505 -1.151210 -1.730563 14 1 0 1.926631 1.192665 -1.698602 15 6 0 -2.588547 0.010793 0.212372 16 6 0 -0.753662 -0.702847 -0.874978 17 6 0 -0.758962 0.679273 -0.901792 18 1 0 -2.850320 0.034549 1.274147 19 1 0 -0.465290 -1.365485 -1.680071 20 1 0 -0.436305 1.325343 -1.706047 21 1 0 -3.500305 0.001991 -0.410993 22 8 0 -1.796508 1.149712 -0.104513 23 8 0 -1.804741 -1.138153 -0.065425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527143 0.9975921 0.9265186 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9695120610 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005883 -0.001035 -0.000519 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490510584 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076145 0.000062859 -0.000607999 2 6 -0.000199565 -0.000442618 0.001073673 3 6 -0.000370481 0.000457930 -0.000911711 4 6 0.000538083 -0.000318023 -0.000090266 5 6 -0.000479808 0.000418357 -0.000216922 6 6 0.000312523 -0.000187334 0.000610062 7 1 -0.000071504 -0.000009589 0.000020028 8 1 -0.000045793 -0.000066483 -0.000053372 9 1 0.000331110 0.000113871 0.000201494 10 1 0.000010478 -0.000080495 -0.000123639 11 1 0.000097307 0.000157696 0.000238084 12 1 -0.000246725 0.000040266 -0.000101817 13 1 0.000173290 0.000070184 -0.000063119 14 1 -0.000184970 -0.000115417 -0.000077335 15 6 0.000086693 0.001108467 -0.000489125 16 6 -0.002325541 -0.000910100 -0.000351470 17 6 0.001415581 0.001058836 0.000733425 18 1 0.000196665 -0.000328369 -0.000035363 19 1 0.000332242 -0.000125178 0.000256101 20 1 -0.000296446 -0.000103994 -0.000251120 21 1 -0.000014497 0.000334102 0.000040070 22 8 -0.000938495 -0.000492444 0.000026338 23 8 0.001755998 -0.000642524 0.000173984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325541 RMS 0.000558493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195370 RMS 0.000210287 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00028 0.00088 0.00340 0.00487 Eigenvalues --- 0.01345 0.01459 0.01499 0.01619 0.02297 Eigenvalues --- 0.02377 0.02529 0.02876 0.03200 0.03514 Eigenvalues --- 0.03614 0.04080 0.04362 0.04643 0.05183 Eigenvalues --- 0.05189 0.05477 0.07102 0.07199 0.07504 Eigenvalues --- 0.07510 0.07949 0.08524 0.09129 0.09461 Eigenvalues --- 0.09629 0.10221 0.10657 0.10966 0.11806 Eigenvalues --- 0.11868 0.12633 0.14565 0.18598 0.18978 Eigenvalues --- 0.23133 0.25513 0.25790 0.25887 0.28661 Eigenvalues --- 0.29195 0.29885 0.30415 0.31510 0.31908 Eigenvalues --- 0.31989 0.32765 0.33994 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.37926 0.38792 0.39286 Eigenvalues --- 0.41527 0.41591 0.43846 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56651 -0.56164 -0.17336 0.17199 0.15398 D82 R21 D5 D11 D71 1 -0.15077 0.12244 0.11739 -0.11641 -0.11368 RFO step: Lambda0=6.741957554D-07 Lambda=-1.56863550D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01590490 RMS(Int)= 0.00021853 Iteration 2 RMS(Cart)= 0.00025606 RMS(Int)= 0.00008442 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66747 -0.00009 0.00000 -0.00004 -0.00010 2.66737 R2 2.61589 -0.00029 0.00000 -0.00346 -0.00348 2.61241 R3 2.05398 0.00005 0.00000 0.00029 0.00029 2.05427 R4 2.60941 0.00092 0.00000 0.00416 0.00412 2.61353 R5 2.05466 -0.00005 0.00000 -0.00048 -0.00048 2.05418 R6 2.86033 0.00032 0.00000 0.00205 0.00209 2.86241 R7 2.05731 0.00006 0.00000 0.00042 0.00042 2.05773 R8 4.38485 -0.00014 0.00000 -0.04249 -0.04249 4.34236 R9 2.94494 -0.00033 0.00000 -0.00157 -0.00147 2.94347 R10 2.07688 -0.00005 0.00000 -0.00065 -0.00065 2.07623 R11 2.07495 0.00005 0.00000 0.00044 0.00044 2.07539 R12 2.86315 0.00019 0.00000 -0.00128 -0.00125 2.86190 R13 2.07554 0.00009 0.00000 0.00079 0.00079 2.07633 R14 2.07603 0.00000 0.00000 -0.00035 -0.00035 2.07568 R15 2.05813 -0.00001 0.00000 -0.00035 -0.00035 2.05778 R16 4.31147 -0.00013 0.00000 0.04119 0.04117 4.35264 R17 2.06703 -0.00010 0.00000 -0.00114 -0.00114 2.06589 R18 2.08724 -0.00001 0.00000 0.00062 0.00062 2.08787 R19 2.68905 -0.00067 0.00000 -0.00679 -0.00682 2.68223 R20 2.68022 0.00075 0.00000 0.00510 0.00500 2.68522 R21 2.61234 0.00078 0.00000 0.00217 0.00220 2.61454 R22 2.04442 -0.00001 0.00000 -0.00084 -0.00084 2.04358 R23 2.63861 -0.00120 0.00000 -0.00749 -0.00750 2.63111 R24 2.04260 0.00003 0.00000 0.00113 0.00113 2.04373 R25 2.62765 0.00012 0.00000 0.00677 0.00683 2.63448 A1 2.06672 0.00023 0.00000 0.00286 0.00285 2.06957 A2 2.09114 -0.00011 0.00000 -0.00112 -0.00113 2.09001 A3 2.09625 -0.00011 0.00000 -0.00005 -0.00006 2.09619 A4 2.07024 -0.00020 0.00000 -0.00204 -0.00207 2.06817 A5 2.09003 0.00007 0.00000 0.00044 0.00043 2.09046 A6 2.09753 0.00012 0.00000 -0.00011 -0.00012 2.09742 A7 2.10289 -0.00008 0.00000 0.00083 0.00077 2.10366 A8 2.07980 0.00002 0.00000 -0.00245 -0.00250 2.07730 A9 1.69552 -0.00013 0.00000 0.00478 0.00482 1.70034 A10 2.02744 0.00004 0.00000 -0.00319 -0.00315 2.02430 A11 1.64568 0.00006 0.00000 0.00180 0.00174 1.64742 A12 1.72896 0.00014 0.00000 0.00534 0.00536 1.73432 A13 1.96979 -0.00009 0.00000 -0.00056 -0.00063 1.96916 A14 1.88219 0.00010 0.00000 0.00275 0.00277 1.88497 A15 1.92590 0.00005 0.00000 -0.00255 -0.00253 1.92337 A16 1.90482 -0.00007 0.00000 0.00055 0.00057 1.90539 A17 1.93741 0.00000 0.00000 -0.00075 -0.00074 1.93667 A18 1.83805 0.00003 0.00000 0.00081 0.00081 1.83886 A19 1.96703 0.00026 0.00000 0.00210 0.00203 1.96906 A20 1.90818 -0.00019 0.00000 -0.00260 -0.00258 1.90560 A21 1.93704 -0.00013 0.00000 -0.00020 -0.00018 1.93685 A22 1.88983 -0.00007 0.00000 -0.00300 -0.00297 1.88686 A23 1.91926 0.00003 0.00000 0.00297 0.00299 1.92225 A24 1.83735 0.00008 0.00000 0.00046 0.00045 1.83780 A25 2.10833 -0.00004 0.00000 -0.00020 -0.00026 2.10807 A26 2.07442 -0.00002 0.00000 0.00266 0.00257 2.07698 A27 1.70675 -0.00001 0.00000 -0.01052 -0.01047 1.69628 A28 2.01979 0.00010 0.00000 0.00354 0.00359 2.02338 A29 1.64106 0.00003 0.00000 0.00073 0.00065 1.64171 A30 1.74074 -0.00014 0.00000 -0.00418 -0.00416 1.73657 A31 1.92886 0.00007 0.00000 0.00210 0.00209 1.93095 A32 1.90921 0.00000 0.00000 0.00442 0.00451 1.91372 A33 1.91769 -0.00046 0.00000 -0.00719 -0.00710 1.91059 A34 1.91789 -0.00024 0.00000 0.00003 0.00011 1.91799 A35 1.91685 0.00025 0.00000 0.00216 0.00225 1.91910 A36 1.87251 0.00038 0.00000 -0.00164 -0.00200 1.87051 A37 1.87875 -0.00015 0.00000 -0.01223 -0.01222 1.86653 A38 1.55438 -0.00001 0.00000 -0.01350 -0.01337 1.54101 A39 1.79887 -0.00032 0.00000 -0.01406 -0.01402 1.78484 A40 2.21301 0.00002 0.00000 0.00983 0.00948 2.22249 A41 1.89659 0.00028 0.00000 0.00482 0.00454 1.90113 A42 2.02769 -0.00006 0.00000 0.00805 0.00776 2.03545 A43 1.85789 0.00005 0.00000 0.01233 0.01229 1.87018 A44 1.53548 0.00013 0.00000 0.01289 0.01297 1.54845 A45 1.77841 0.00009 0.00000 0.00381 0.00395 1.78236 A46 2.22798 -0.00006 0.00000 -0.00701 -0.00728 2.22070 A47 1.90710 -0.00018 0.00000 -0.00710 -0.00721 1.89989 A48 2.03437 0.00012 0.00000 -0.00076 -0.00094 2.03343 A49 1.84650 -0.00020 0.00000 -0.00278 -0.00306 1.84343 A50 1.85148 -0.00032 0.00000 -0.00877 -0.00918 1.84230 D1 -0.02298 0.00006 0.00000 0.01935 0.01936 -0.00362 D2 2.87899 0.00005 0.00000 0.01136 0.01136 2.89035 D3 -2.90823 -0.00002 0.00000 0.01208 0.01208 -2.89615 D4 -0.00626 -0.00002 0.00000 0.00408 0.00409 -0.00217 D5 0.59021 -0.00016 0.00000 -0.01117 -0.01120 0.57901 D6 -2.98984 -0.00001 0.00000 0.00518 0.00518 -2.98466 D7 -1.14536 -0.00018 0.00000 -0.00539 -0.00537 -1.15073 D8 -2.80850 -0.00008 0.00000 -0.00403 -0.00406 -2.81255 D9 -0.10536 0.00007 0.00000 0.01231 0.01232 -0.09304 D10 1.73912 -0.00010 0.00000 0.00174 0.00177 1.74089 D11 -0.57669 0.00003 0.00000 -0.00715 -0.00712 -0.58381 D12 2.98141 0.00010 0.00000 0.00664 0.00664 2.98805 D13 1.15613 0.00001 0.00000 -0.00189 -0.00190 1.15422 D14 2.80559 0.00005 0.00000 0.00081 0.00083 2.80642 D15 0.08050 0.00011 0.00000 0.01460 0.01460 0.09510 D16 -1.74478 0.00002 0.00000 0.00607 0.00605 -1.73873 D17 0.57969 -0.00009 0.00000 -0.01387 -0.01386 0.56583 D18 -1.52567 -0.00001 0.00000 -0.01609 -0.01608 -1.54175 D19 2.75850 -0.00012 0.00000 -0.01724 -0.01724 2.74126 D20 -2.96646 -0.00015 0.00000 -0.02712 -0.02712 -2.99358 D21 1.21136 -0.00008 0.00000 -0.02934 -0.02933 1.18203 D22 -0.78765 -0.00019 0.00000 -0.03050 -0.03050 -0.81814 D23 -1.18119 0.00004 0.00000 -0.02074 -0.02075 -1.20194 D24 2.99664 0.00011 0.00000 -0.02296 -0.02297 2.97367 D25 0.99763 0.00000 0.00000 -0.02412 -0.02413 0.97350 D26 -0.98075 0.00003 0.00000 -0.00646 -0.00648 -0.98723 D27 3.05404 0.00005 0.00000 -0.00592 -0.00598 3.04806 D28 1.01670 -0.00011 0.00000 -0.00820 -0.00822 1.00848 D29 1.13942 -0.00006 0.00000 -0.00448 -0.00454 1.13488 D30 -1.10898 -0.00004 0.00000 -0.00393 -0.00404 -1.11302 D31 3.13687 -0.00020 0.00000 -0.00622 -0.00628 3.13059 D32 -3.09527 0.00002 0.00000 -0.00646 -0.00648 -3.10175 D33 0.93952 0.00003 0.00000 -0.00592 -0.00598 0.93354 D34 -1.09782 -0.00013 0.00000 -0.00820 -0.00822 -1.10604 D35 -0.03995 -0.00002 0.00000 0.02033 0.02034 -0.01961 D36 -2.14252 0.00003 0.00000 0.02455 0.02456 -2.11795 D37 2.12148 0.00012 0.00000 0.02565 0.02565 2.14713 D38 2.05245 0.00000 0.00000 0.02383 0.02383 2.07627 D39 -0.05012 0.00005 0.00000 0.02805 0.02805 -0.02207 D40 -2.06931 0.00013 0.00000 0.02915 0.02913 -2.04017 D41 -2.21248 -0.00001 0.00000 0.02472 0.02472 -2.18775 D42 1.96814 0.00005 0.00000 0.02893 0.02895 1.99708 D43 -0.05105 0.00013 0.00000 0.03003 0.03003 -0.02102 D44 -0.52602 0.00008 0.00000 -0.00999 -0.00999 -0.53601 D45 3.04103 -0.00004 0.00000 -0.02567 -0.02568 3.01535 D46 1.24626 0.00008 0.00000 -0.02198 -0.02198 1.22428 D47 1.58704 -0.00005 0.00000 -0.01397 -0.01398 1.57306 D48 -1.12910 -0.00017 0.00000 -0.02966 -0.02967 -1.15877 D49 -2.92387 -0.00005 0.00000 -0.02597 -0.02597 -2.94984 D50 -2.69725 0.00003 0.00000 -0.01350 -0.01350 -2.71075 D51 0.86980 -0.00009 0.00000 -0.02919 -0.02919 0.84061 D52 -0.92497 0.00003 0.00000 -0.02550 -0.02549 -0.95046 D53 1.01099 0.00009 0.00000 -0.00497 -0.00493 1.00606 D54 -3.02832 0.00008 0.00000 -0.00256 -0.00254 -3.03087 D55 -0.99173 -0.00002 0.00000 0.00096 0.00100 -0.99072 D56 -1.11569 0.00012 0.00000 -0.00315 -0.00307 -1.11876 D57 1.12818 0.00011 0.00000 -0.00074 -0.00069 1.12750 D58 -3.11841 0.00002 0.00000 0.00278 0.00286 -3.11555 D59 3.12593 0.00003 0.00000 -0.00626 -0.00621 3.11971 D60 -0.91338 0.00002 0.00000 -0.00386 -0.00383 -0.91721 D61 1.12321 -0.00007 0.00000 -0.00034 -0.00028 1.12293 D62 2.37239 -0.00029 0.00000 0.03199 0.03193 2.40433 D63 -1.79033 -0.00035 0.00000 0.03743 0.03750 -1.75283 D64 0.29295 0.00004 0.00000 0.03908 0.03908 0.33203 D65 -2.36096 -0.00022 0.00000 -0.05081 -0.05075 -2.41170 D66 1.79697 -0.00017 0.00000 -0.05016 -0.05020 1.74676 D67 -0.28697 -0.00025 0.00000 -0.05045 -0.05041 -0.33738 D68 -0.01770 0.00004 0.00000 0.00697 0.00697 -0.01073 D69 1.73542 0.00022 0.00000 0.03146 0.03133 1.76676 D70 -1.92574 -0.00002 0.00000 -0.00015 -0.00020 -1.92594 D71 -1.80661 0.00016 0.00000 0.03049 0.03061 -1.77601 D72 -0.05349 0.00035 0.00000 0.05498 0.05497 0.00148 D73 2.56853 0.00011 0.00000 0.02338 0.02344 2.59197 D74 1.91910 -0.00027 0.00000 -0.01292 -0.01295 1.90615 D75 -2.61096 -0.00008 0.00000 0.01156 0.01141 -2.59955 D76 0.01106 -0.00032 0.00000 -0.02004 -0.02012 -0.00906 D77 2.16172 0.00004 0.00000 0.02420 0.02411 2.18583 D78 0.17192 0.00025 0.00000 0.04273 0.04267 0.21459 D79 -2.45520 -0.00015 0.00000 0.00369 0.00358 -2.45162 D80 -2.14933 0.00013 0.00000 -0.02501 -0.02498 -2.17432 D81 -0.18853 0.00016 0.00000 -0.01204 -0.01206 -0.20059 D82 2.49805 -0.00010 0.00000 -0.04153 -0.04164 2.45640 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.069506 0.001800 NO RMS Displacement 0.015946 0.001200 NO Predicted change in Energy=-8.171608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211574 1.756044 0.078557 2 6 0 -2.219291 3.167532 0.078724 3 6 0 -1.902446 3.829283 -1.093642 4 6 0 -0.890283 3.245347 -2.057453 5 6 0 -0.895314 1.687777 -2.068650 6 6 0 -1.892130 1.096637 -1.093725 7 1 0 -2.671217 1.214027 0.901157 8 1 0 -2.686481 3.704694 0.900194 9 1 0 -2.044787 4.907542 -1.146646 10 1 0 0.105928 3.600798 -1.760218 11 1 0 0.104803 1.321565 -1.798643 12 1 0 -2.026398 0.017269 -1.145777 13 1 0 -1.081682 1.302482 -3.080232 14 1 0 -1.052858 3.646060 -3.066981 15 6 0 -5.592651 2.469268 -1.285857 16 6 0 -3.728675 1.767275 -2.311353 17 6 0 -3.724032 3.150803 -2.319092 18 1 0 -5.919304 2.476953 -0.242605 19 1 0 -3.404804 1.105833 -3.103223 20 1 0 -3.396474 3.799659 -3.119920 21 1 0 -6.463042 2.463507 -1.966360 22 8 0 -4.786834 3.609285 -1.542061 23 8 0 -4.785600 1.323628 -1.521002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411509 0.000000 3 C 2.401651 1.383021 0.000000 4 C 2.919995 2.517056 1.514724 0.000000 5 C 2.519463 2.924688 2.559492 1.557618 0.000000 6 C 1.382428 2.402140 2.732665 2.559184 1.514453 7 H 1.087072 2.167214 3.377839 4.006415 3.492567 8 H 2.167455 1.087025 2.146070 3.490702 4.011267 9 H 3.385392 2.135326 1.088905 2.219311 3.540941 10 H 3.486405 2.996009 2.128402 1.098695 2.181116 11 H 3.013014 3.511910 3.288575 2.181310 1.098749 12 H 2.134624 3.385375 3.814384 3.541524 2.218478 13 H 3.385310 3.840777 3.317366 2.203958 1.098401 14 H 3.848271 3.388954 2.156255 1.098248 2.203714 15 C 3.715104 3.705295 3.937537 4.828035 4.825812 16 C 2.830793 3.154588 3.011612 3.210239 2.844848 17 C 3.159368 2.830910 2.297877 2.847373 3.194497 18 H 3.790794 3.777599 4.322986 5.401404 5.403491 19 H 3.459812 3.972509 3.703062 3.463231 2.776065 20 H 3.976256 3.466507 2.517697 2.777966 3.438171 21 H 4.770447 4.763133 4.840042 5.628074 5.622438 22 O 3.562705 3.068284 2.927315 3.947302 4.371889 23 O 3.061239 3.541899 3.843634 4.376561 3.945485 6 7 8 9 10 6 C 0.000000 7 H 2.144834 0.000000 8 H 3.377672 2.490714 0.000000 9 H 3.814328 4.269422 2.459302 0.000000 10 H 3.272197 4.526823 3.858255 2.590294 0.000000 11 H 2.129611 3.873858 4.555688 4.231438 2.279558 12 H 1.088932 2.457226 4.268350 4.890307 4.214977 13 H 2.155322 4.287880 4.918312 4.202712 2.904327 14 H 3.331317 4.927473 4.290762 2.502588 1.747130 15 C 3.951568 3.859201 3.840693 4.307192 5.829166 16 C 2.303318 3.427028 3.892787 3.748772 4.285993 17 C 3.012804 3.902503 3.427406 2.698264 3.896592 18 H 4.341407 3.667866 3.642044 4.662289 6.314238 19 H 2.515224 4.072459 4.826739 4.486739 4.511513 20 H 3.697952 4.835345 4.083433 2.635958 3.762334 21 H 4.850058 4.915464 4.901029 5.115292 6.669879 22 O 3.859238 4.022737 3.222607 3.059518 4.897631 23 O 2.933643 3.217061 3.992238 4.527321 5.400905 11 12 13 14 15 11 H 0.000000 12 H 2.582525 0.000000 13 H 1.746591 2.507265 0.000000 14 H 2.890006 4.219825 2.343792 0.000000 15 C 5.834479 4.330136 4.992997 5.016668 0.000000 16 C 3.893210 2.705335 2.795315 3.355712 2.240277 17 C 4.275156 3.752021 3.313252 2.817763 2.241384 18 H 6.328194 4.692599 5.730105 5.746844 1.093223 19 H 3.750441 2.629938 2.331544 3.462038 3.154116 20 H 4.488392 4.481164 3.405251 2.349241 3.155459 21 H 6.668488 5.132372 5.616736 5.646227 1.104851 22 O 5.406257 4.547485 4.627685 4.033523 1.419373 23 O 4.898278 3.075803 4.018788 4.660161 1.420956 16 17 18 19 20 16 C 0.000000 17 C 1.383557 0.000000 18 H 3.095515 3.095980 0.000000 19 H 1.081415 2.213293 4.047940 0.000000 20 H 2.212402 1.081497 4.048848 2.693891 0.000000 21 H 2.842625 2.845868 1.807529 3.533915 3.538339 22 O 2.259316 1.394106 2.062341 3.257991 2.111631 23 O 1.392325 2.258859 2.061490 2.111269 3.258365 21 22 23 21 H 0.000000 22 O 2.074248 0.000000 23 O 2.076410 2.285754 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 0.823320 -0.717585 1.460631 2 6 0 0.813571 0.693848 1.471498 3 6 0 1.097175 1.364764 0.295833 4 6 0 2.083358 0.789633 -0.699686 5 6 0 2.080271 -0.767817 -0.722314 6 6 0 1.111433 -1.367786 0.275162 7 1 0 0.387201 -1.266422 2.291477 8 1 0 0.368319 1.224156 2.309440 9 1 0 0.951877 2.443149 0.254766 10 1 0 3.086834 1.144520 -0.427249 11 1 0 3.087947 -1.134366 -0.482565 12 1 0 0.977347 -2.446960 0.218793 13 1 0 1.866777 -1.145935 -1.731240 14 1 0 1.892568 1.197526 -1.701370 15 6 0 -2.594945 0.000127 0.194791 16 6 0 -0.758794 -0.691197 -0.886625 17 6 0 -0.756364 0.692355 -0.884208 18 1 0 -2.892864 -0.000435 1.246638 19 1 0 -0.455815 -1.346236 -1.691973 20 1 0 -0.451838 1.347650 -1.688875 21 1 0 -3.483669 -0.002041 -0.461610 22 8 0 -1.798109 1.143332 -0.074937 23 8 0 -1.792995 -1.142413 -0.070905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559488 0.9982845 0.9264983 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1535101928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004600 0.000290 -0.002061 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490570123 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 -0.000041005 0.000113498 0.000220379 2 6 0.000050966 0.000017283 -0.000187536 3 6 -0.000054257 -0.000073530 0.000165259 4 6 -0.000094066 0.000017807 -0.000017068 5 6 0.000053556 0.000001739 -0.000050998 6 6 0.000015723 -0.000120473 -0.000088313 7 1 -0.000027972 0.000016307 -0.000023644 8 1 -0.000042425 -0.000010413 -0.000013527 9 1 0.000039775 0.000003369 0.000032848 10 1 0.000000473 0.000042258 -0.000010532 11 1 -0.000027094 0.000010518 -0.000002941 12 1 0.000043460 -0.000016218 0.000031180 13 1 0.000008176 -0.000019544 -0.000005558 14 1 -0.000024733 -0.000037957 0.000002744 15 6 0.000059273 -0.000438095 0.000333554 16 6 0.000705106 -0.000028921 -0.000075293 17 6 -0.000205366 0.000032720 -0.000022877 18 1 0.000048691 0.000100095 0.000066436 19 1 0.000004094 0.000020459 -0.000022724 20 1 -0.000052416 -0.000014414 -0.000021975 21 1 0.000105400 -0.000122202 -0.000001103 22 8 0.000243951 0.000322351 -0.000103055 23 8 -0.000809308 0.000183364 -0.000205254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809308 RMS 0.000170051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399024 RMS 0.000068660 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00065 0.00199 0.00340 0.00514 Eigenvalues --- 0.01345 0.01460 0.01499 0.01619 0.02301 Eigenvalues --- 0.02381 0.02528 0.02875 0.03200 0.03525 Eigenvalues --- 0.03617 0.04080 0.04362 0.04643 0.05182 Eigenvalues --- 0.05189 0.05478 0.07088 0.07199 0.07503 Eigenvalues --- 0.07506 0.07952 0.08524 0.09132 0.09445 Eigenvalues --- 0.09629 0.10262 0.10659 0.10964 0.11807 Eigenvalues --- 0.11868 0.12617 0.14565 0.18591 0.18975 Eigenvalues --- 0.23040 0.25513 0.25728 0.25891 0.28662 Eigenvalues --- 0.29038 0.29883 0.30415 0.31510 0.31909 Eigenvalues --- 0.31968 0.32777 0.34003 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.37931 0.38791 0.39292 Eigenvalues --- 0.41532 0.41567 0.43846 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56644 -0.56178 -0.17385 0.17130 0.15505 D82 R21 D5 D11 D71 1 -0.15325 0.12230 0.11724 -0.11644 -0.11453 RFO step: Lambda0=2.475909323D-08 Lambda=-3.14873886D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01132399 RMS(Int)= 0.00011258 Iteration 2 RMS(Cart)= 0.00014770 RMS(Int)= 0.00003060 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66737 -0.00003 0.00000 -0.00018 -0.00018 2.66718 R2 2.61241 0.00018 0.00000 0.00072 0.00072 2.61313 R3 2.05427 -0.00001 0.00000 0.00001 0.00001 2.05428 R4 2.61353 -0.00014 0.00000 -0.00045 -0.00046 2.61307 R5 2.05418 0.00000 0.00000 0.00009 0.00009 2.05427 R6 2.86241 -0.00002 0.00000 -0.00018 -0.00017 2.86224 R7 2.05773 0.00000 0.00000 0.00003 0.00003 2.05776 R8 4.34236 -0.00007 0.00000 0.00736 0.00736 4.34971 R9 2.94347 0.00004 0.00000 -0.00005 -0.00004 2.94343 R10 2.07623 0.00001 0.00000 0.00007 0.00007 2.07630 R11 2.07539 -0.00001 0.00000 0.00012 0.00012 2.07550 R12 2.86190 0.00003 0.00000 0.00042 0.00042 2.86232 R13 2.07633 -0.00003 0.00000 -0.00006 -0.00006 2.07628 R14 2.07568 0.00001 0.00000 -0.00012 -0.00012 2.07556 R15 2.05778 0.00001 0.00000 0.00000 0.00000 2.05778 R16 4.35264 0.00000 0.00000 -0.00608 -0.00609 4.34655 R17 2.06589 0.00005 0.00000 0.00057 0.00057 2.06647 R18 2.08787 -0.00008 0.00000 -0.00052 -0.00052 2.08735 R19 2.68223 0.00029 0.00000 0.00232 0.00234 2.68456 R20 2.68522 -0.00030 0.00000 -0.00115 -0.00115 2.68406 R21 2.61454 0.00002 0.00000 -0.00024 -0.00025 2.61429 R22 2.04358 0.00001 0.00000 0.00000 0.00000 2.04357 R23 2.63111 0.00040 0.00000 0.00108 0.00106 2.63217 R24 2.04373 -0.00001 0.00000 -0.00019 -0.00019 2.04354 R25 2.63448 -0.00006 0.00000 -0.00251 -0.00249 2.63198 A1 2.06957 -0.00004 0.00000 -0.00064 -0.00065 2.06892 A2 2.09001 0.00001 0.00000 0.00026 0.00026 2.09027 A3 2.09619 0.00002 0.00000 0.00042 0.00043 2.09662 A4 2.06817 0.00006 0.00000 0.00074 0.00074 2.06891 A5 2.09046 -0.00003 0.00000 -0.00023 -0.00022 2.09024 A6 2.09742 -0.00003 0.00000 -0.00065 -0.00065 2.09677 A7 2.10366 0.00002 0.00000 0.00206 0.00204 2.10571 A8 2.07730 -0.00001 0.00000 -0.00023 -0.00023 2.07706 A9 1.70034 0.00001 0.00000 -0.00202 -0.00201 1.69833 A10 2.02430 0.00000 0.00000 -0.00042 -0.00040 2.02389 A11 1.64742 -0.00002 0.00000 -0.00306 -0.00308 1.64435 A12 1.73432 0.00000 0.00000 0.00179 0.00180 1.73612 A13 1.96916 0.00004 0.00000 0.00008 0.00004 1.96920 A14 1.88497 -0.00003 0.00000 0.00078 0.00080 1.88576 A15 1.92337 0.00000 0.00000 -0.00044 -0.00042 1.92295 A16 1.90539 -0.00001 0.00000 0.00003 0.00005 1.90544 A17 1.93667 -0.00002 0.00000 0.00000 0.00001 1.93669 A18 1.83886 0.00001 0.00000 -0.00048 -0.00048 1.83837 A19 1.96906 -0.00005 0.00000 0.00013 0.00009 1.96915 A20 1.90560 0.00001 0.00000 -0.00003 -0.00002 1.90558 A21 1.93685 0.00003 0.00000 -0.00022 -0.00021 1.93664 A22 1.88686 0.00002 0.00000 -0.00070 -0.00069 1.88617 A23 1.92225 0.00001 0.00000 0.00038 0.00039 1.92264 A24 1.83780 -0.00001 0.00000 0.00046 0.00045 1.83825 A25 2.10807 -0.00001 0.00000 -0.00184 -0.00186 2.10622 A26 2.07698 0.00000 0.00000 -0.00009 -0.00010 2.07688 A27 1.69628 -0.00003 0.00000 0.00258 0.00259 1.69887 A28 2.02338 0.00001 0.00000 0.00020 0.00022 2.02360 A29 1.64171 -0.00003 0.00000 0.00205 0.00203 1.64374 A30 1.73657 0.00005 0.00000 -0.00050 -0.00049 1.73608 A31 1.93095 0.00007 0.00000 -0.00092 -0.00092 1.93003 A32 1.91372 -0.00004 0.00000 -0.00179 -0.00175 1.91197 A33 1.91059 0.00010 0.00000 0.00160 0.00164 1.91223 A34 1.91799 0.00000 0.00000 0.00006 0.00010 1.91809 A35 1.91910 -0.00018 0.00000 -0.00100 -0.00097 1.91814 A36 1.87051 0.00004 0.00000 0.00214 0.00199 1.87250 A37 1.86653 0.00003 0.00000 0.00212 0.00211 1.86863 A38 1.54101 0.00004 0.00000 0.00459 0.00460 1.54561 A39 1.78484 0.00005 0.00000 0.00057 0.00061 1.78545 A40 2.22249 0.00000 0.00000 -0.00156 -0.00156 2.22092 A41 1.90113 -0.00011 0.00000 0.00028 0.00022 1.90134 A42 2.03545 0.00006 0.00000 -0.00284 -0.00281 2.03264 A43 1.87018 -0.00002 0.00000 -0.00203 -0.00206 1.86813 A44 1.54845 0.00006 0.00000 -0.00264 -0.00264 1.54581 A45 1.78236 -0.00011 0.00000 0.00213 0.00219 1.78455 A46 2.22070 -0.00004 0.00000 0.00037 0.00038 2.22108 A47 1.89989 0.00008 0.00000 0.00180 0.00175 1.90164 A48 2.03343 -0.00002 0.00000 -0.00067 -0.00065 2.03278 A49 1.84343 -0.00002 0.00000 0.00352 0.00336 1.84679 A50 1.84230 0.00006 0.00000 0.00497 0.00475 1.84705 D1 -0.00362 0.00000 0.00000 0.00259 0.00260 -0.00103 D2 2.89035 0.00000 0.00000 0.00192 0.00192 2.89227 D3 -2.89615 0.00001 0.00000 0.00236 0.00237 -2.89378 D4 -0.00217 0.00001 0.00000 0.00169 0.00169 -0.00049 D5 0.57901 -0.00003 0.00000 0.00221 0.00220 0.58121 D6 -2.98466 -0.00001 0.00000 -0.00238 -0.00237 -2.98703 D7 -1.15073 0.00002 0.00000 -0.00142 -0.00140 -1.15213 D8 -2.81255 -0.00004 0.00000 0.00241 0.00241 -2.81015 D9 -0.09304 -0.00002 0.00000 -0.00217 -0.00217 -0.09521 D10 1.74089 0.00001 0.00000 -0.00121 -0.00120 1.73969 D11 -0.58381 0.00003 0.00000 0.00263 0.00263 -0.58117 D12 2.98805 0.00002 0.00000 -0.00096 -0.00096 2.98709 D13 1.15422 0.00002 0.00000 -0.00178 -0.00179 1.15243 D14 2.80642 0.00004 0.00000 0.00324 0.00325 2.80967 D15 0.09510 0.00002 0.00000 -0.00035 -0.00034 0.09475 D16 -1.73873 0.00002 0.00000 -0.00116 -0.00117 -1.73990 D17 0.56583 -0.00003 0.00000 -0.01308 -0.01308 0.55275 D18 -1.54175 -0.00003 0.00000 -0.01371 -0.01371 -1.55546 D19 2.74126 -0.00002 0.00000 -0.01334 -0.01335 2.72791 D20 -2.99358 -0.00002 0.00000 -0.00957 -0.00957 -3.00315 D21 1.18203 -0.00002 0.00000 -0.01020 -0.01020 1.17183 D22 -0.81814 -0.00001 0.00000 -0.00984 -0.00984 -0.82799 D23 -1.20194 -0.00004 0.00000 -0.00921 -0.00921 -1.21115 D24 2.97367 -0.00004 0.00000 -0.00985 -0.00984 2.96383 D25 0.97350 -0.00003 0.00000 -0.00948 -0.00948 0.96402 D26 -0.98723 -0.00003 0.00000 -0.00846 -0.00845 -0.99568 D27 3.04806 0.00000 0.00000 -0.00741 -0.00742 3.04064 D28 1.00848 0.00001 0.00000 -0.00630 -0.00632 1.00216 D29 1.13488 -0.00001 0.00000 -0.00731 -0.00731 1.12757 D30 -1.11302 0.00001 0.00000 -0.00626 -0.00628 -1.11929 D31 3.13059 0.00003 0.00000 -0.00514 -0.00518 3.12541 D32 -3.10175 -0.00002 0.00000 -0.00812 -0.00811 -3.10986 D33 0.93354 0.00001 0.00000 -0.00707 -0.00708 0.92646 D34 -1.10604 0.00002 0.00000 -0.00596 -0.00598 -1.11202 D35 -0.01961 0.00002 0.00000 0.01676 0.01676 -0.00284 D36 -2.11795 0.00002 0.00000 0.01759 0.01759 -2.10036 D37 2.14713 0.00001 0.00000 0.01719 0.01718 2.16431 D38 2.07627 0.00000 0.00000 0.01783 0.01783 2.09410 D39 -0.02207 0.00001 0.00000 0.01866 0.01866 -0.00341 D40 -2.04017 0.00000 0.00000 0.01825 0.01825 -2.02193 D41 -2.18775 0.00000 0.00000 0.01727 0.01728 -2.17048 D42 1.99708 0.00000 0.00000 0.01810 0.01811 2.01519 D43 -0.02102 0.00000 0.00000 0.01769 0.01769 -0.00332 D44 -0.53601 0.00003 0.00000 -0.01265 -0.01264 -0.54865 D45 3.01535 0.00002 0.00000 -0.00815 -0.00815 3.00720 D46 1.22428 -0.00002 0.00000 -0.00867 -0.00868 1.21560 D47 1.57306 0.00002 0.00000 -0.01309 -0.01309 1.55997 D48 -1.15877 0.00001 0.00000 -0.00859 -0.00859 -1.16736 D49 -2.94984 -0.00003 0.00000 -0.00912 -0.00913 -2.95896 D50 -2.71075 0.00002 0.00000 -0.01273 -0.01273 -2.72348 D51 0.84061 0.00001 0.00000 -0.00823 -0.00823 0.83238 D52 -0.95046 -0.00003 0.00000 -0.00876 -0.00877 -0.95922 D53 1.00606 -0.00004 0.00000 -0.00876 -0.00877 0.99728 D54 -3.03087 -0.00002 0.00000 -0.00830 -0.00830 -3.03917 D55 -0.99072 0.00005 0.00000 -0.01012 -0.01008 -1.00080 D56 -1.11876 -0.00003 0.00000 -0.00769 -0.00770 -1.12646 D57 1.12750 -0.00001 0.00000 -0.00723 -0.00722 1.12028 D58 -3.11555 0.00007 0.00000 -0.00905 -0.00900 -3.12454 D59 3.11971 -0.00004 0.00000 -0.00827 -0.00829 3.11142 D60 -0.91721 -0.00002 0.00000 -0.00782 -0.00782 -0.92503 D61 1.12293 0.00005 0.00000 -0.00963 -0.00960 1.11333 D62 2.40433 0.00003 0.00000 -0.02616 -0.02618 2.37815 D63 -1.75283 0.00009 0.00000 -0.02842 -0.02839 -1.78123 D64 0.33203 -0.00010 0.00000 -0.02833 -0.02832 0.30371 D65 -2.41170 0.00014 0.00000 0.03380 0.03382 -2.37788 D66 1.74676 0.00010 0.00000 0.03455 0.03453 1.78129 D67 -0.33738 0.00017 0.00000 0.03377 0.03377 -0.30361 D68 -0.01073 0.00000 0.00000 0.00981 0.00981 -0.00092 D69 1.76676 0.00005 0.00000 0.00473 0.00472 1.77148 D70 -1.92594 0.00010 0.00000 0.00751 0.00749 -1.91845 D71 -1.77601 -0.00007 0.00000 0.00260 0.00260 -1.77341 D72 0.00148 -0.00003 0.00000 -0.00248 -0.00249 -0.00101 D73 2.59197 0.00003 0.00000 0.00030 0.00028 2.59225 D74 1.90615 0.00002 0.00000 0.01159 0.01161 1.91775 D75 -2.59955 0.00007 0.00000 0.00651 0.00652 -2.59303 D76 -0.00906 0.00012 0.00000 0.00930 0.00928 0.00022 D77 2.18583 -0.00015 0.00000 -0.02343 -0.02348 2.16235 D78 0.21459 -0.00016 0.00000 -0.02618 -0.02621 0.18838 D79 -2.45162 -0.00007 0.00000 -0.01859 -0.01861 -2.47023 D80 -2.17432 0.00006 0.00000 0.01251 0.01254 -2.16178 D81 -0.20059 0.00002 0.00000 0.01190 0.01191 -0.18868 D82 2.45640 0.00006 0.00000 0.01461 0.01460 2.47101 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.060281 0.001800 NO RMS Displacement 0.011327 0.001200 NO Predicted change in Energy=-1.596940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221561 1.757888 0.076855 2 6 0 -2.222322 3.169300 0.077102 3 6 0 -1.899979 3.830331 -1.093885 4 6 0 -0.891560 3.243159 -2.059510 5 6 0 -0.892938 1.685564 -2.061640 6 6 0 -1.899702 1.097590 -1.094711 7 1 0 -2.687449 1.217846 0.897246 8 1 0 -2.689198 3.708522 0.897466 9 1 0 -2.038049 4.909183 -1.146407 10 1 0 0.105667 3.602738 -1.770626 11 1 0 0.104567 1.323293 -1.777168 12 1 0 -2.036785 0.018601 -1.147298 13 1 0 -1.066338 1.294184 -3.073127 14 1 0 -1.060896 3.637648 -3.070444 15 6 0 -5.587183 2.463253 -1.279400 16 6 0 -3.724404 1.771185 -2.322382 17 6 0 -3.724786 3.154608 -2.323364 18 1 0 -5.887405 2.464041 -0.227893 19 1 0 -3.396617 1.116146 -3.117954 20 1 0 -3.396605 3.808821 -3.119428 21 1 0 -6.474908 2.462696 -1.936695 22 8 0 -4.788486 3.607305 -1.546536 23 8 0 -4.788212 1.319367 -1.545011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411412 0.000000 3 C 2.401889 1.382780 0.000000 4 C 2.922154 2.518232 1.514632 0.000000 5 C 2.518657 2.922833 2.559435 1.557597 0.000000 6 C 1.382806 2.401919 2.732742 2.559425 1.514675 7 H 1.087078 2.167291 3.377839 4.008680 3.491996 8 H 2.167271 1.087075 2.145503 3.491672 4.009392 9 H 3.385366 2.134976 1.088918 2.218970 3.541278 10 H 3.497520 3.003581 2.128941 1.098732 2.181160 11 H 3.006184 3.501496 3.281817 2.181255 1.098718 12 H 2.134903 3.385333 3.814559 3.541390 2.218822 13 H 3.387026 3.843995 3.323311 2.203740 1.098340 14 H 3.845274 3.387522 2.155915 1.098310 2.203753 15 C 3.696537 3.696064 3.936851 4.823453 4.822098 16 C 2.831087 3.157293 3.012942 3.203250 2.844735 17 C 3.157779 2.831935 2.301770 2.846863 3.200930 18 H 3.745656 3.744762 4.303052 5.377761 5.377114 19 H 3.464014 3.975273 3.701836 3.452507 2.776409 20 H 3.975334 3.464929 2.518567 2.778246 3.448983 21 H 4.758372 4.758062 4.848787 5.638970 5.637192 22 O 3.555959 3.068102 2.932253 3.947376 4.374210 23 O 3.067646 3.554897 3.853615 4.376023 3.946411 6 7 8 9 10 6 C 0.000000 7 H 2.145437 0.000000 8 H 3.377728 2.490677 0.000000 9 H 3.814453 4.268982 2.458251 0.000000 10 H 3.279350 4.539466 3.865382 2.586883 0.000000 11 H 2.129268 3.867682 4.544020 4.224603 2.279455 12 H 1.088932 2.457990 4.268750 4.890582 4.221928 13 H 2.155754 4.289253 4.922226 4.210070 2.898193 14 H 3.325510 4.923787 4.289604 2.504705 1.746886 15 C 3.936580 3.833704 3.832462 4.312379 5.826514 16 C 2.300097 3.427458 3.897737 3.751499 4.281175 17 C 3.011951 3.898647 3.428267 2.703487 3.895986 18 H 4.303526 3.613677 3.611606 4.651873 6.292342 19 H 2.516866 4.078614 4.831610 4.485514 4.501603 20 H 3.700132 4.832155 4.079942 2.636149 3.758676 21 H 4.848192 4.891392 4.890415 5.127921 6.680661 22 O 3.853296 4.011975 3.223415 3.069185 4.899282 23 O 2.931799 3.223063 4.009940 4.539720 5.405065 11 12 13 14 15 11 H 0.000000 12 H 2.585410 0.000000 13 H 1.746818 2.505533 0.000000 14 H 2.896050 4.212879 2.343472 0.000000 15 C 5.826088 4.312667 5.002221 5.007426 0.000000 16 C 3.893441 2.701931 2.802938 3.337298 2.244263 17 C 4.279719 3.750603 3.330266 2.808517 2.244182 18 H 6.293273 4.653253 5.718969 5.722992 1.093527 19 H 3.754851 2.633863 2.337501 3.437416 3.161258 20 H 4.498635 4.483768 3.428657 2.342485 3.161469 21 H 6.679310 5.127737 5.648852 5.654859 1.104578 22 O 5.404800 4.539829 4.640624 4.027176 1.420610 23 O 4.898285 3.069286 4.023445 4.646962 1.420345 16 17 18 19 20 16 C 0.000000 17 C 1.383424 0.000000 18 H 3.089581 3.089466 0.000000 19 H 1.081413 2.212329 4.046393 0.000000 20 H 2.212396 1.081395 4.046417 2.692676 0.000000 21 H 2.862205 2.862067 1.806977 3.561523 3.561862 22 O 2.259545 1.392786 2.062400 3.257687 2.109960 23 O 1.392886 2.259384 2.062355 2.109972 3.257720 21 22 23 21 H 0.000000 22 O 2.075180 0.000000 23 O 2.074985 2.287938 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 0.814422 -0.705361 1.466905 2 6 0 0.814196 0.706051 1.466552 3 6 0 1.103346 1.366455 0.286578 4 6 0 2.083668 0.778478 -0.707083 5 6 0 2.081647 -0.779117 -0.708487 6 6 0 1.102576 -1.366287 0.286949 7 1 0 0.371857 -1.244870 2.300455 8 1 0 0.371048 1.245807 2.299628 9 1 0 0.964241 2.445337 0.237530 10 1 0 3.088843 1.137796 -0.446842 11 1 0 3.086705 -1.141652 -0.452346 12 1 0 0.963649 -2.445245 0.238758 13 1 0 1.879398 -1.170864 -1.714459 14 1 0 1.885791 1.172598 -1.712964 15 6 0 -2.588155 0.000723 0.206628 16 6 0 -0.756058 -0.692513 -0.888616 17 6 0 -0.755950 0.690909 -0.890196 18 1 0 -2.858343 0.002079 1.266250 19 1 0 -0.451281 -1.348021 -1.692901 20 1 0 -0.450303 1.344653 -1.695562 21 1 0 -3.494219 0.000227 -0.425148 22 8 0 -1.796952 1.144351 -0.083624 23 8 0 -1.797491 -1.143586 -0.081100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536437 0.9989237 0.9272997 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1408395579 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003479 0.000319 0.000856 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586294 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003231 -0.000003794 0.000016742 2 6 0.000001543 0.000014562 -0.000019673 3 6 -0.000020697 -0.000019721 0.000013753 4 6 -0.000011461 0.000026844 0.000007392 5 6 -0.000008459 -0.000031457 -0.000000987 6 6 0.000011206 -0.000004260 -0.000012106 7 1 -0.000004671 0.000003522 -0.000004148 8 1 -0.000003419 0.000001048 -0.000000446 9 1 0.000011325 0.000001642 0.000004189 10 1 -0.000005374 0.000018394 -0.000013047 11 1 -0.000008671 -0.000008116 -0.000000823 12 1 0.000008461 -0.000001131 0.000002479 13 1 0.000006073 -0.000009333 0.000002952 14 1 -0.000010412 -0.000000606 0.000003939 15 6 -0.000024127 0.000083835 0.000068030 16 6 0.000011181 -0.000000605 -0.000024862 17 6 0.000102384 0.000021454 -0.000022921 18 1 -0.000009911 -0.000007535 0.000018858 19 1 -0.000009989 0.000013475 -0.000014593 20 1 -0.000002504 -0.000004485 -0.000007862 21 1 0.000032336 0.000008527 -0.000004836 22 8 -0.000074302 -0.000041119 -0.000010888 23 8 0.000012721 -0.000061142 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102384 RMS 0.000025055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063838 RMS 0.000011971 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 0.00068 0.00215 0.00336 0.00509 Eigenvalues --- 0.01345 0.01463 0.01499 0.01619 0.02306 Eigenvalues --- 0.02382 0.02526 0.02870 0.03197 0.03528 Eigenvalues --- 0.03619 0.04080 0.04362 0.04643 0.05168 Eigenvalues --- 0.05189 0.05476 0.06872 0.07199 0.07477 Eigenvalues --- 0.07504 0.07956 0.08524 0.09094 0.09452 Eigenvalues --- 0.09608 0.10283 0.10658 0.10964 0.11808 Eigenvalues --- 0.11868 0.12625 0.14566 0.18598 0.18956 Eigenvalues --- 0.23098 0.25508 0.25794 0.25892 0.28662 Eigenvalues --- 0.29138 0.29884 0.30416 0.31510 0.31904 Eigenvalues --- 0.31955 0.32781 0.34005 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38006 0.38792 0.39333 Eigenvalues --- 0.41535 0.41574 0.43845 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56382 -0.56359 -0.17475 0.17281 0.15385 D82 R21 D11 D5 D71 1 -0.15264 0.12216 -0.11679 0.11603 -0.11435 RFO step: Lambda0=5.684186004D-09 Lambda=-5.49201877D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163644 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66718 0.00001 0.00000 0.00004 0.00004 2.66722 R2 2.61313 0.00002 0.00000 -0.00004 -0.00004 2.61309 R3 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R4 2.61307 -0.00002 0.00000 -0.00006 -0.00006 2.61302 R5 2.05427 0.00000 0.00000 0.00001 0.00001 2.05429 R6 2.86224 -0.00002 0.00000 0.00000 0.00000 2.86224 R7 2.05776 0.00000 0.00000 0.00002 0.00002 2.05777 R8 4.34971 -0.00003 0.00000 -0.00044 -0.00044 4.34928 R9 2.94343 0.00004 0.00000 0.00012 0.00012 2.94355 R10 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R11 2.07550 0.00000 0.00000 0.00003 0.00003 2.07553 R12 2.86232 -0.00002 0.00000 -0.00008 -0.00008 2.86224 R13 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R14 2.07556 0.00000 0.00000 -0.00004 -0.00004 2.07552 R15 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R16 4.34655 0.00000 0.00000 0.00072 0.00072 4.34728 R17 2.06647 0.00002 0.00000 0.00008 0.00008 2.06655 R18 2.08735 -0.00002 0.00000 -0.00009 -0.00009 2.08726 R19 2.68456 -0.00004 0.00000 -0.00033 -0.00033 2.68424 R20 2.68406 0.00006 0.00000 0.00051 0.00051 2.68457 R21 2.61429 0.00000 0.00000 -0.00007 -0.00007 2.61423 R22 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R23 2.63217 0.00004 0.00000 -0.00004 -0.00004 2.63213 R24 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R25 2.63198 0.00005 0.00000 0.00014 0.00014 2.63213 A1 2.06892 0.00000 0.00000 -0.00004 -0.00004 2.06888 A2 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09024 A3 2.09662 0.00000 0.00000 0.00009 0.00009 2.09671 A4 2.06891 0.00000 0.00000 0.00007 0.00007 2.06899 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A6 2.09677 0.00000 0.00000 -0.00012 -0.00012 2.09665 A7 2.10571 0.00001 0.00000 0.00049 0.00049 2.10620 A8 2.07706 0.00000 0.00000 -0.00010 -0.00010 2.07696 A9 1.69833 0.00000 0.00000 -0.00003 -0.00003 1.69830 A10 2.02389 0.00000 0.00000 -0.00021 -0.00021 2.02368 A11 1.64435 -0.00001 0.00000 -0.00072 -0.00072 1.64362 A12 1.73612 0.00000 0.00000 0.00033 0.00033 1.73645 A13 1.96920 0.00000 0.00000 -0.00002 -0.00003 1.96918 A14 1.88576 -0.00001 0.00000 0.00027 0.00027 1.88603 A15 1.92295 0.00000 0.00000 -0.00026 -0.00026 1.92269 A16 1.90544 0.00001 0.00000 0.00019 0.00019 1.90563 A17 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A18 1.83837 0.00000 0.00000 -0.00016 -0.00016 1.83821 A19 1.96915 -0.00001 0.00000 0.00002 0.00002 1.96917 A20 1.90558 0.00001 0.00000 0.00004 0.00004 1.90562 A21 1.93664 0.00001 0.00000 0.00002 0.00002 1.93666 A22 1.88617 0.00000 0.00000 -0.00025 -0.00025 1.88592 A23 1.92264 0.00000 0.00000 0.00014 0.00014 1.92278 A24 1.83825 0.00000 0.00000 0.00002 0.00002 1.83827 A25 2.10622 0.00000 0.00000 -0.00027 -0.00027 2.10595 A26 2.07688 0.00000 0.00000 0.00004 0.00004 2.07692 A27 1.69887 -0.00001 0.00000 -0.00018 -0.00018 1.69868 A28 2.02360 0.00000 0.00000 0.00010 0.00010 2.02370 A29 1.64374 0.00000 0.00000 0.00050 0.00050 1.64425 A30 1.73608 0.00001 0.00000 -0.00001 -0.00001 1.73607 A31 1.93003 0.00001 0.00000 0.00001 0.00001 1.93004 A32 1.91197 0.00002 0.00000 0.00032 0.00032 1.91229 A33 1.91223 0.00001 0.00000 -0.00013 -0.00013 1.91209 A34 1.91809 -0.00002 0.00000 -0.00015 -0.00015 1.91794 A35 1.91814 -0.00001 0.00000 -0.00014 -0.00014 1.91800 A36 1.87250 -0.00001 0.00000 0.00008 0.00008 1.87259 A37 1.86863 0.00000 0.00000 -0.00003 -0.00003 1.86860 A38 1.54561 0.00001 0.00000 0.00069 0.00069 1.54630 A39 1.78545 -0.00001 0.00000 -0.00081 -0.00081 1.78464 A40 2.22092 -0.00001 0.00000 -0.00020 -0.00020 2.22073 A41 1.90134 0.00000 0.00000 0.00022 0.00022 1.90157 A42 2.03264 0.00001 0.00000 -0.00002 -0.00002 2.03262 A43 1.86813 0.00001 0.00000 0.00005 0.00005 1.86817 A44 1.54581 0.00001 0.00000 -0.00002 -0.00002 1.54578 A45 1.78455 -0.00001 0.00000 0.00047 0.00047 1.78502 A46 2.22108 0.00000 0.00000 -0.00003 -0.00003 2.22105 A47 1.90164 -0.00001 0.00000 -0.00010 -0.00010 1.90155 A48 2.03278 0.00001 0.00000 -0.00012 -0.00012 2.03266 A49 1.84679 0.00003 0.00000 0.00049 0.00049 1.84728 A50 1.84705 0.00000 0.00000 0.00013 0.00013 1.84717 D1 -0.00103 0.00000 0.00000 0.00098 0.00098 -0.00004 D2 2.89227 0.00000 0.00000 0.00080 0.00080 2.89307 D3 -2.89378 0.00000 0.00000 0.00086 0.00086 -2.89292 D4 -0.00049 0.00000 0.00000 0.00067 0.00067 0.00019 D5 0.58121 0.00000 0.00000 0.00004 0.00004 0.58125 D6 -2.98703 0.00000 0.00000 -0.00027 -0.00027 -2.98730 D7 -1.15213 0.00000 0.00000 -0.00038 -0.00038 -1.15251 D8 -2.81015 -0.00001 0.00000 0.00015 0.00015 -2.81000 D9 -0.09521 0.00000 0.00000 -0.00016 -0.00016 -0.09537 D10 1.73969 0.00000 0.00000 -0.00027 -0.00027 1.73942 D11 -0.58117 0.00000 0.00000 0.00050 0.00050 -0.58068 D12 2.98709 0.00000 0.00000 0.00008 0.00008 2.98717 D13 1.15243 0.00000 0.00000 -0.00026 -0.00026 1.15217 D14 2.80967 0.00001 0.00000 0.00066 0.00066 2.81033 D15 0.09475 0.00000 0.00000 0.00024 0.00024 0.09499 D16 -1.73990 0.00000 0.00000 -0.00010 -0.00010 -1.74001 D17 0.55275 -0.00001 0.00000 -0.00305 -0.00305 0.54969 D18 -1.55546 -0.00001 0.00000 -0.00346 -0.00346 -1.55892 D19 2.72791 0.00000 0.00000 -0.00328 -0.00328 2.72462 D20 -3.00315 0.00000 0.00000 -0.00262 -0.00262 -3.00577 D21 1.17183 -0.00001 0.00000 -0.00303 -0.00303 1.16880 D22 -0.82799 0.00000 0.00000 -0.00285 -0.00285 -0.83084 D23 -1.21115 0.00000 0.00000 -0.00266 -0.00266 -1.21381 D24 2.96383 -0.00001 0.00000 -0.00307 -0.00307 2.96076 D25 0.96402 0.00000 0.00000 -0.00289 -0.00289 0.96112 D26 -0.99568 0.00000 0.00000 -0.00096 -0.00096 -0.99664 D27 3.04064 0.00000 0.00000 -0.00093 -0.00093 3.03971 D28 1.00216 -0.00001 0.00000 -0.00085 -0.00085 1.00131 D29 1.12757 0.00001 0.00000 -0.00061 -0.00061 1.12697 D30 -1.11929 0.00001 0.00000 -0.00058 -0.00058 -1.11987 D31 3.12541 -0.00001 0.00000 -0.00049 -0.00049 3.12492 D32 -3.10986 0.00000 0.00000 -0.00093 -0.00093 -3.11079 D33 0.92646 0.00000 0.00000 -0.00091 -0.00091 0.92555 D34 -1.11202 -0.00001 0.00000 -0.00082 -0.00082 -1.11284 D35 -0.00284 0.00000 0.00000 0.00380 0.00380 0.00096 D36 -2.10036 0.00001 0.00000 0.00408 0.00408 -2.09628 D37 2.16431 0.00000 0.00000 0.00401 0.00401 2.16833 D38 2.09410 0.00000 0.00000 0.00426 0.00426 2.09836 D39 -0.00341 0.00000 0.00000 0.00453 0.00453 0.00112 D40 -2.02193 0.00000 0.00000 0.00447 0.00447 -2.01746 D41 -2.17048 0.00000 0.00000 0.00417 0.00417 -2.16631 D42 2.01519 0.00001 0.00000 0.00445 0.00445 2.01964 D43 -0.00332 0.00000 0.00000 0.00438 0.00438 0.00106 D44 -0.54865 0.00000 0.00000 -0.00261 -0.00261 -0.55127 D45 3.00720 0.00000 0.00000 -0.00230 -0.00230 3.00490 D46 1.21560 0.00000 0.00000 -0.00257 -0.00257 1.21303 D47 1.55997 0.00001 0.00000 -0.00272 -0.00272 1.55725 D48 -1.16736 0.00000 0.00000 -0.00241 -0.00241 -1.16977 D49 -2.95896 0.00000 0.00000 -0.00268 -0.00268 -2.96164 D50 -2.72348 0.00000 0.00000 -0.00276 -0.00276 -2.72623 D51 0.83238 0.00000 0.00000 -0.00245 -0.00245 0.82993 D52 -0.95922 -0.00001 0.00000 -0.00271 -0.00271 -0.96194 D53 0.99728 0.00000 0.00000 -0.00090 -0.00090 0.99638 D54 -3.03917 -0.00001 0.00000 -0.00086 -0.00086 -3.04003 D55 -1.00080 0.00000 0.00000 -0.00079 -0.00079 -1.00159 D56 -1.12646 0.00000 0.00000 -0.00070 -0.00070 -1.12716 D57 1.12028 -0.00001 0.00000 -0.00066 -0.00066 1.11962 D58 -3.12454 0.00000 0.00000 -0.00059 -0.00059 -3.12513 D59 3.11142 0.00000 0.00000 -0.00092 -0.00092 3.11050 D60 -0.92503 0.00000 0.00000 -0.00088 -0.00088 -0.92591 D61 1.11333 0.00000 0.00000 -0.00080 -0.00080 1.11253 D62 2.37815 0.00000 0.00000 -0.00224 -0.00224 2.37590 D63 -1.78123 0.00001 0.00000 -0.00211 -0.00211 -1.78334 D64 0.30371 -0.00002 0.00000 -0.00231 -0.00231 0.30140 D65 -2.37788 -0.00001 0.00000 0.00183 0.00183 -2.37605 D66 1.78129 -0.00002 0.00000 0.00199 0.00199 1.78328 D67 -0.30361 0.00002 0.00000 0.00220 0.00220 -0.30141 D68 -0.00092 -0.00001 0.00000 0.00110 0.00110 0.00018 D69 1.77148 0.00001 0.00000 0.00109 0.00109 1.77257 D70 -1.91845 0.00001 0.00000 0.00058 0.00058 -1.91788 D71 -1.77341 -0.00002 0.00000 0.00030 0.00030 -1.77311 D72 -0.00101 0.00000 0.00000 0.00029 0.00029 -0.00071 D73 2.59225 -0.00001 0.00000 -0.00022 -0.00022 2.59202 D74 1.91775 -0.00002 0.00000 0.00026 0.00026 1.91801 D75 -2.59303 0.00000 0.00000 0.00025 0.00025 -2.59278 D76 0.00022 -0.00001 0.00000 -0.00026 -0.00026 -0.00004 D77 2.16235 -0.00002 0.00000 -0.00154 -0.00154 2.16082 D78 0.18838 -0.00001 0.00000 -0.00121 -0.00121 0.18717 D79 -2.47023 -0.00001 0.00000 -0.00117 -0.00117 -2.47140 D80 -2.16178 0.00001 0.00000 0.00131 0.00131 -2.16046 D81 -0.18868 0.00002 0.00000 0.00155 0.00155 -0.18713 D82 2.47101 0.00001 0.00000 0.00112 0.00112 2.47213 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007902 0.001800 NO RMS Displacement 0.001636 0.001200 NO Predicted change in Energy=-2.717397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222781 1.757661 0.076549 2 6 0 -2.222558 3.169092 0.077001 3 6 0 -1.899782 3.830143 -1.093821 4 6 0 -0.892341 3.242764 -2.060337 5 6 0 -0.892068 1.685102 -2.060353 6 6 0 -1.900239 1.097366 -1.094809 7 1 0 -2.689749 1.217855 0.896475 8 1 0 -2.689200 3.708538 0.897359 9 1 0 -2.037090 4.909118 -1.145985 10 1 0 0.105040 3.603990 -1.774080 11 1 0 0.105120 1.324231 -1.772987 12 1 0 -2.037761 0.018453 -1.147685 13 1 0 -1.062673 1.292152 -3.071681 14 1 0 -1.064155 3.635694 -3.071477 15 6 0 -5.586538 2.463059 -1.278649 16 6 0 -3.724167 1.772078 -2.323736 17 6 0 -3.724593 3.155466 -2.323438 18 1 0 -5.884783 2.462655 -0.226534 19 1 0 -3.396225 1.117956 -3.119995 20 1 0 -3.396572 3.810402 -3.118971 21 1 0 -6.475459 2.462967 -1.934246 22 8 0 -4.788660 3.607305 -1.546477 23 8 0 -4.787915 1.319220 -1.546931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.401931 1.382749 0.000000 4 C 2.922650 2.518555 1.514630 0.000000 5 C 2.518414 2.922449 2.559466 1.557662 0.000000 6 C 1.382788 2.401890 2.732776 2.559460 1.514634 7 H 1.087074 2.167287 3.377777 4.009199 3.491820 8 H 2.167302 1.087081 2.145406 3.491936 4.008994 9 H 3.385373 2.134896 1.088927 2.218834 3.541387 10 H 3.500358 3.005553 2.129134 1.098725 2.181354 11 H 3.004624 3.499149 3.280319 2.181345 1.098722 12 H 2.134906 3.385340 3.814566 3.541342 2.218849 13 H 3.387314 3.844793 3.324767 2.203796 1.098317 14 H 3.844410 3.387112 2.155738 1.098325 2.203814 15 C 3.694457 3.694947 3.936400 4.822288 4.822274 16 C 2.831208 3.157533 3.012756 3.201802 2.845649 17 C 3.157410 2.831678 2.301538 2.845785 3.202246 18 H 3.741542 3.742069 4.301446 5.375489 5.375377 19 H 3.464691 3.975605 3.701443 3.450669 2.777642 20 H 3.975284 3.464654 2.518333 2.777425 3.451103 21 H 4.756682 4.757194 4.848949 5.638722 5.638726 22 O 3.555156 3.067995 2.932605 3.946929 4.375198 23 O 3.067218 3.555311 3.853745 4.374826 3.946529 6 7 8 9 10 6 C 0.000000 7 H 2.145474 0.000000 8 H 3.377782 2.490683 0.000000 9 H 3.814551 4.268844 2.458027 0.000000 10 H 3.281115 4.542725 3.867208 2.585843 0.000000 11 H 2.129051 3.866346 4.541353 4.222985 2.279759 12 H 1.088927 2.458098 4.268876 4.890665 4.223747 13 H 2.155801 4.289424 4.923189 4.211916 2.896880 14 H 3.324058 4.922718 4.289259 2.505141 1.746786 15 C 3.935443 3.830547 3.831553 4.312700 5.825911 16 C 2.300480 3.427382 3.898267 3.751579 4.280286 17 C 3.012236 3.897830 3.428040 2.703582 3.894747 18 H 4.300524 3.608174 3.609309 4.651377 6.290908 19 H 2.517891 4.079353 4.832198 4.485184 4.500079 20 H 3.700920 4.831637 4.079419 2.635914 3.756677 21 H 4.847902 4.888240 4.889294 5.128755 6.680611 22 O 3.853151 4.010352 3.223402 3.070220 4.898991 23 O 2.931263 3.222236 4.010985 4.540392 5.404885 11 12 13 14 15 11 H 0.000000 12 H 2.586116 0.000000 13 H 1.746818 2.504968 0.000000 14 H 2.897609 4.211095 2.343543 0.000000 15 C 5.825484 4.311273 5.005131 5.004124 0.000000 16 C 3.894525 2.702270 2.805940 3.332844 2.244568 17 C 4.280551 3.750820 3.334310 2.805016 2.244516 18 H 6.290188 4.649970 5.719937 5.719107 1.093571 19 H 3.757179 2.635211 2.340543 3.432188 3.161855 20 H 4.500507 4.484553 3.433788 2.339434 3.161972 21 H 6.680325 5.127133 5.653567 5.652504 1.104531 22 O 5.404888 4.539421 4.644261 4.024720 1.420436 23 O 4.898256 3.068344 4.025297 4.642918 1.420614 16 17 18 19 20 16 C 0.000000 17 C 1.383388 0.000000 18 H 3.089242 3.089242 0.000000 19 H 1.081411 2.212188 4.046388 0.000000 20 H 2.212348 1.081393 4.046456 2.692446 0.000000 21 H 2.863326 2.863266 1.806981 3.563248 3.563524 22 O 2.259499 1.392862 2.062513 3.257560 2.109951 23 O 1.392863 2.259517 2.062526 2.109938 3.257781 21 22 23 21 H 0.000000 22 O 2.074889 0.000000 23 O 2.075085 2.288086 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 0.813327 -0.705567 1.466776 2 6 0 0.813864 0.705864 1.466727 3 6 0 1.103355 1.366440 0.286969 4 6 0 2.082779 0.778504 -0.707599 5 6 0 2.082719 -0.779158 -0.707077 6 6 0 1.102287 -1.366337 0.286951 7 1 0 0.369749 -1.244987 2.299839 8 1 0 0.370854 1.245696 2.299835 9 1 0 0.964850 2.445427 0.238353 10 1 0 3.087974 1.139606 -0.449947 11 1 0 3.087598 -1.140153 -0.448058 12 1 0 0.963088 -2.445237 0.238385 13 1 0 1.883340 -1.172418 -1.713007 14 1 0 1.882365 1.171125 -1.713582 15 6 0 -2.587457 0.000115 0.207534 16 6 0 -0.755706 -0.691641 -0.889848 17 6 0 -0.755828 0.691748 -0.890022 18 1 0 -2.855663 0.000140 1.267705 19 1 0 -0.450679 -1.346110 -1.694882 20 1 0 -0.450423 1.346337 -1.694791 21 1 0 -3.494662 -0.000004 -0.422519 22 8 0 -1.797274 1.144091 -0.083275 23 8 0 -1.797030 -1.143995 -0.082949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534339 0.9990783 0.9274521 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1493305181 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 0.000066 -0.000058 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586509 A.U. after 8 cycles NFock= 8 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 -0.000001032 -0.000000048 0.000001979 2 6 0.000003658 -0.000001782 0.000006153 3 6 -0.000001885 0.000000244 -0.000011645 4 6 -0.000003025 0.000002618 -0.000001266 5 6 0.000001600 0.000002077 -0.000000098 6 6 0.000002899 -0.000003987 0.000003178 7 1 0.000001784 -0.000001459 0.000000568 8 1 0.000000110 -0.000001392 -0.000000958 9 1 -0.000001166 -0.000000213 -0.000001904 10 1 -0.000000544 -0.000000792 0.000000196 11 1 0.000000444 -0.000000362 -0.000002449 12 1 0.000003153 -0.000000455 -0.000000041 13 1 -0.000003706 0.000000873 -0.000000788 14 1 0.000001393 0.000000162 -0.000001093 15 6 0.000007773 -0.000070470 0.000003139 16 6 0.000017683 -0.000010817 -0.000006023 17 6 -0.000022554 0.000010616 0.000011648 18 1 0.000000056 0.000007151 0.000001490 19 1 0.000004573 -0.000002591 0.000002002 20 1 -0.000008666 -0.000001568 -0.000003024 21 1 0.000003555 -0.000007869 0.000001164 22 8 0.000044722 0.000041474 -0.000000525 23 8 -0.000050825 0.000038591 -0.000001702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070470 RMS 0.000014551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044636 RMS 0.000005920 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03839 0.00059 0.00229 0.00345 0.00507 Eigenvalues --- 0.01346 0.01457 0.01498 0.01617 0.02310 Eigenvalues --- 0.02386 0.02525 0.02845 0.03196 0.03530 Eigenvalues --- 0.03620 0.04080 0.04362 0.04642 0.05144 Eigenvalues --- 0.05189 0.05473 0.06595 0.07198 0.07463 Eigenvalues --- 0.07504 0.07957 0.08524 0.09070 0.09458 Eigenvalues --- 0.09582 0.10317 0.10658 0.10963 0.11808 Eigenvalues --- 0.11868 0.12622 0.14566 0.18598 0.18933 Eigenvalues --- 0.23099 0.25492 0.25799 0.25892 0.28661 Eigenvalues --- 0.29134 0.29884 0.30415 0.31510 0.31896 Eigenvalues --- 0.31933 0.32787 0.34009 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38060 0.38791 0.39372 Eigenvalues --- 0.41532 0.41577 0.43845 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 -0.56482 -0.56155 -0.17502 0.17494 -0.15239 D79 R21 D11 D5 D69 1 0.15189 0.12181 -0.11693 0.11524 0.11466 RFO step: Lambda0=9.671755410D-11 Lambda=-6.98138417D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020812 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R2 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 2.61302 0.00001 0.00000 0.00004 0.00004 2.61306 R5 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R8 4.34928 0.00000 0.00000 -0.00066 -0.00066 4.34861 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94356 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34728 0.00001 0.00000 0.00075 0.00075 4.34803 R17 2.06655 0.00000 0.00000 0.00000 0.00000 2.06654 R18 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08726 R19 2.68424 0.00004 0.00000 0.00028 0.00028 2.68452 R20 2.68457 -0.00004 0.00000 -0.00030 -0.00030 2.68427 R21 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R22 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04356 R23 2.63213 0.00001 0.00000 0.00005 0.00005 2.63218 R24 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R25 2.63213 -0.00002 0.00000 -0.00005 -0.00005 2.63207 A1 2.06888 0.00000 0.00000 0.00003 0.00003 2.06891 A2 2.09024 0.00000 0.00000 0.00002 0.00002 2.09025 A3 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09671 A4 2.06899 0.00000 0.00000 -0.00003 -0.00003 2.06896 A5 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 A6 2.09665 0.00000 0.00000 0.00000 0.00000 2.09665 A7 2.10620 0.00000 0.00000 -0.00002 -0.00002 2.10617 A8 2.07696 0.00000 0.00000 -0.00004 -0.00004 2.07693 A9 1.69830 0.00000 0.00000 0.00008 0.00008 1.69837 A10 2.02368 0.00000 0.00000 -0.00003 -0.00003 2.02365 A11 1.64362 0.00000 0.00000 0.00017 0.00017 1.64379 A12 1.73645 0.00000 0.00000 -0.00003 -0.00003 1.73641 A13 1.96918 0.00000 0.00000 -0.00002 -0.00002 1.96916 A14 1.88603 0.00000 0.00000 -0.00001 -0.00001 1.88602 A15 1.92269 0.00000 0.00000 0.00001 0.00001 1.92271 A16 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A17 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A18 1.83821 0.00000 0.00000 0.00001 0.00001 1.83822 A19 1.96917 0.00000 0.00000 0.00002 0.00002 1.96919 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93666 0.00000 0.00000 -0.00001 -0.00001 1.93665 A22 1.88592 0.00000 0.00000 0.00000 0.00000 1.88592 A23 1.92278 0.00000 0.00000 -0.00002 -0.00002 1.92276 A24 1.83827 0.00000 0.00000 -0.00001 -0.00001 1.83827 A25 2.10595 0.00000 0.00000 0.00003 0.00003 2.10598 A26 2.07692 0.00000 0.00000 0.00005 0.00005 2.07697 A27 1.69868 0.00000 0.00000 -0.00009 -0.00009 1.69859 A28 2.02370 0.00000 0.00000 0.00001 0.00001 2.02371 A29 1.64425 0.00000 0.00000 -0.00017 -0.00017 1.64407 A30 1.73607 0.00000 0.00000 0.00005 0.00005 1.73612 A31 1.93004 0.00000 0.00000 0.00002 0.00002 1.93006 A32 1.91229 -0.00001 0.00000 -0.00017 -0.00017 1.91213 A33 1.91209 0.00000 0.00000 0.00018 0.00018 1.91228 A34 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A35 1.91800 -0.00001 0.00000 -0.00006 -0.00006 1.91794 A36 1.87259 0.00001 0.00000 0.00001 0.00001 1.87260 A37 1.86860 0.00000 0.00000 -0.00015 -0.00015 1.86845 A38 1.54630 0.00000 0.00000 -0.00017 -0.00017 1.54613 A39 1.78464 0.00001 0.00000 0.00007 0.00007 1.78472 A40 2.22073 0.00000 0.00000 0.00018 0.00018 2.22090 A41 1.90157 -0.00001 0.00000 -0.00003 -0.00003 1.90153 A42 2.03262 0.00000 0.00000 0.00000 0.00000 2.03262 A43 1.86817 0.00000 0.00000 0.00015 0.00015 1.86832 A44 1.54578 0.00000 0.00000 0.00021 0.00021 1.54600 A45 1.78502 0.00000 0.00000 -0.00010 -0.00010 1.78492 A46 2.22105 0.00000 0.00000 -0.00019 -0.00019 2.22086 A47 1.90155 0.00001 0.00000 0.00002 0.00002 1.90157 A48 2.03266 0.00000 0.00000 0.00001 0.00001 2.03267 A49 1.84728 -0.00001 0.00000 -0.00013 -0.00013 1.84715 A50 1.84717 0.00001 0.00000 0.00006 0.00006 1.84723 D1 -0.00004 0.00000 0.00000 0.00028 0.00028 0.00023 D2 2.89307 0.00000 0.00000 0.00008 0.00008 2.89315 D3 -2.89292 0.00000 0.00000 0.00011 0.00011 -2.89282 D4 0.00019 0.00000 0.00000 -0.00008 -0.00008 0.00010 D5 0.58125 0.00000 0.00000 -0.00024 -0.00024 0.58102 D6 -2.98730 0.00000 0.00000 0.00000 0.00000 -2.98730 D7 -1.15251 0.00000 0.00000 0.00002 0.00002 -1.15249 D8 -2.81000 0.00000 0.00000 -0.00007 -0.00007 -2.81007 D9 -0.09537 0.00000 0.00000 0.00017 0.00017 -0.09520 D10 1.73942 0.00000 0.00000 0.00019 0.00019 1.73961 D11 -0.58068 0.00000 0.00000 -0.00021 -0.00021 -0.58088 D12 2.98717 0.00000 0.00000 0.00004 0.00004 2.98721 D13 1.15217 0.00000 0.00000 0.00004 0.00004 1.15221 D14 2.81033 0.00000 0.00000 -0.00001 -0.00001 2.81033 D15 0.09499 0.00000 0.00000 0.00023 0.00023 0.09523 D16 -1.74001 0.00000 0.00000 0.00023 0.00023 -1.73977 D17 0.54969 0.00000 0.00000 0.00008 0.00008 0.54977 D18 -1.55892 0.00000 0.00000 0.00009 0.00009 -1.55883 D19 2.72462 0.00000 0.00000 0.00008 0.00008 2.72470 D20 -3.00577 0.00000 0.00000 -0.00016 -0.00016 -3.00593 D21 1.16880 0.00000 0.00000 -0.00015 -0.00015 1.16865 D22 -0.83084 0.00000 0.00000 -0.00016 -0.00016 -0.83100 D23 -1.21381 0.00000 0.00000 -0.00011 -0.00011 -1.21392 D24 2.96076 0.00000 0.00000 -0.00010 -0.00010 2.96066 D25 0.96112 0.00000 0.00000 -0.00011 -0.00011 0.96101 D26 -0.99664 0.00000 0.00000 -0.00033 -0.00033 -0.99697 D27 3.03971 0.00000 0.00000 -0.00024 -0.00024 3.03947 D28 1.00131 0.00000 0.00000 -0.00029 -0.00029 1.00102 D29 1.12697 0.00000 0.00000 -0.00031 -0.00031 1.12666 D30 -1.11987 0.00000 0.00000 -0.00022 -0.00022 -1.12009 D31 3.12492 0.00000 0.00000 -0.00027 -0.00027 3.12464 D32 -3.11079 0.00000 0.00000 -0.00030 -0.00030 -3.11110 D33 0.92555 0.00000 0.00000 -0.00022 -0.00022 0.92534 D34 -1.11284 0.00000 0.00000 -0.00027 -0.00027 -1.11311 D35 0.00096 0.00000 0.00000 -0.00004 -0.00004 0.00092 D36 -2.09628 0.00000 0.00000 -0.00006 -0.00006 -2.09634 D37 2.16833 0.00000 0.00000 -0.00005 -0.00005 2.16828 D38 2.09836 0.00000 0.00000 -0.00005 -0.00005 2.09831 D39 0.00112 0.00000 0.00000 -0.00007 -0.00007 0.00104 D40 -2.01746 0.00000 0.00000 -0.00007 -0.00007 -2.01753 D41 -2.16631 0.00000 0.00000 -0.00004 -0.00004 -2.16635 D42 2.01964 0.00000 0.00000 -0.00006 -0.00006 2.01957 D43 0.00106 0.00000 0.00000 -0.00005 -0.00005 0.00100 D44 -0.55127 0.00000 0.00000 0.00011 0.00011 -0.55116 D45 3.00490 0.00000 0.00000 -0.00013 -0.00013 3.00477 D46 1.21303 0.00000 0.00000 -0.00010 -0.00010 1.21293 D47 1.55725 0.00000 0.00000 0.00013 0.00013 1.55738 D48 -1.16977 0.00000 0.00000 -0.00011 -0.00011 -1.16988 D49 -2.96164 0.00000 0.00000 -0.00008 -0.00008 -2.96172 D50 -2.72623 0.00000 0.00000 0.00012 0.00012 -2.72612 D51 0.82993 0.00000 0.00000 -0.00013 -0.00013 0.82980 D52 -0.96194 0.00000 0.00000 -0.00010 -0.00010 -0.96204 D53 0.99638 0.00000 0.00000 -0.00032 -0.00032 0.99606 D54 -3.04003 0.00000 0.00000 -0.00023 -0.00023 -3.04026 D55 -1.00159 0.00000 0.00000 -0.00026 -0.00026 -1.00185 D56 -1.12716 0.00000 0.00000 -0.00030 -0.00030 -1.12746 D57 1.11962 0.00000 0.00000 -0.00021 -0.00021 1.11941 D58 -3.12513 0.00000 0.00000 -0.00024 -0.00024 -3.12537 D59 3.11050 0.00000 0.00000 -0.00028 -0.00028 3.11022 D60 -0.92591 0.00000 0.00000 -0.00019 -0.00019 -0.92610 D61 1.11253 0.00000 0.00000 -0.00022 -0.00022 1.11231 D62 2.37590 0.00001 0.00000 0.00043 0.00043 2.37634 D63 -1.78334 0.00001 0.00000 0.00036 0.00036 -1.78298 D64 0.30140 0.00000 0.00000 0.00030 0.00030 0.30169 D65 -2.37605 0.00000 0.00000 0.00001 0.00001 -2.37604 D66 1.78328 0.00000 0.00000 -0.00009 -0.00009 1.78319 D67 -0.30141 0.00000 0.00000 -0.00008 -0.00008 -0.30149 D68 0.00018 0.00000 0.00000 0.00035 0.00035 0.00053 D69 1.77257 0.00000 0.00000 0.00067 0.00067 1.77324 D70 -1.91788 0.00000 0.00000 0.00039 0.00039 -1.91749 D71 -1.77311 0.00000 0.00000 0.00062 0.00062 -1.77248 D72 -0.00071 0.00000 0.00000 0.00094 0.00094 0.00023 D73 2.59202 0.00000 0.00000 0.00066 0.00066 2.59269 D74 1.91801 0.00001 0.00000 0.00035 0.00035 1.91836 D75 -2.59278 0.00001 0.00000 0.00067 0.00067 -2.59211 D76 -0.00004 0.00001 0.00000 0.00039 0.00039 0.00035 D77 2.16082 0.00000 0.00000 -0.00032 -0.00032 2.16050 D78 0.18717 0.00000 0.00000 -0.00017 -0.00017 0.18700 D79 -2.47140 0.00000 0.00000 -0.00047 -0.00047 -2.47187 D80 -2.16046 0.00000 0.00000 -0.00052 -0.00052 -2.16098 D81 -0.18713 0.00000 0.00000 -0.00039 -0.00039 -0.18752 D82 2.47213 0.00000 0.00000 -0.00071 -0.00071 2.47142 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-3.485893D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3827 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3015 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3005 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4204 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4206 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5382 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7617 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1329 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5441 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7626 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1292 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6762 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0012 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3052 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9484 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.1728 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.4911 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8255 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0615 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.1622 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1846 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9635 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3218 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8248 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.184 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9625 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0551 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.1674 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3253 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.662 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.999 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3274 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9494 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.2084 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4697 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.583 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5663 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5549 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.89 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8934 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2913 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.0628 -DE/DX = 0.0 ! ! A38 A(6,16,19) 88.5963 -DE/DX = 0.0 ! ! A39 A(6,16,23) 102.2526 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2382 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9518 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4606 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0384 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5669 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.2743 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2568 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9505 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4631 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8413 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8353 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0026 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7605 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7523 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0108 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.3034 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1595 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.034 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0012 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4642 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6613 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2702 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1522 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 66.0144 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0203 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4427 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -99.695 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.4951 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -89.3197 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 156.1094 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2181 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 66.9671 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -47.6038 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -69.546 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 169.6391 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 55.0683 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -57.1032 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 174.1624 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 57.3708 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 64.5704 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -64.164 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 179.0445 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -178.2352 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 53.0304 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -63.7612 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.055 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.1081 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 124.2359 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.2272 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0641 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -115.5919 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -124.1202 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 115.7167 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0607 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5852 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.168 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 69.5015 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 89.224 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -67.0228 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -169.6893 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -156.2017 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 47.5514 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -55.1151 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 57.0884 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) -174.1809 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -57.3869 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -64.5814 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 64.1493 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -179.0567 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 178.2187 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -53.0505 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 63.7434 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1293 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1777 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2688 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1375 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1747 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2697 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0103 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 101.5609 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -109.8862 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -101.5915 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0409 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.512 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 109.894 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5553 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0025 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 123.8056 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.724 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6008 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -123.7855 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7217 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222781 1.757661 0.076549 2 6 0 -2.222558 3.169092 0.077001 3 6 0 -1.899782 3.830143 -1.093821 4 6 0 -0.892341 3.242764 -2.060337 5 6 0 -0.892068 1.685102 -2.060353 6 6 0 -1.900239 1.097366 -1.094809 7 1 0 -2.689749 1.217855 0.896475 8 1 0 -2.689200 3.708538 0.897359 9 1 0 -2.037090 4.909118 -1.145985 10 1 0 0.105040 3.603990 -1.774080 11 1 0 0.105120 1.324231 -1.772987 12 1 0 -2.037761 0.018453 -1.147685 13 1 0 -1.062673 1.292152 -3.071681 14 1 0 -1.064155 3.635694 -3.071477 15 6 0 -5.586538 2.463059 -1.278649 16 6 0 -3.724167 1.772078 -2.323736 17 6 0 -3.724593 3.155466 -2.323438 18 1 0 -5.884783 2.462655 -0.226534 19 1 0 -3.396225 1.117956 -3.119995 20 1 0 -3.396572 3.810402 -3.118971 21 1 0 -6.475459 2.462967 -1.934246 22 8 0 -4.788660 3.607305 -1.546477 23 8 0 -4.787915 1.319220 -1.546931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.401931 1.382749 0.000000 4 C 2.922650 2.518555 1.514630 0.000000 5 C 2.518414 2.922449 2.559466 1.557662 0.000000 6 C 1.382788 2.401890 2.732776 2.559460 1.514634 7 H 1.087074 2.167287 3.377777 4.009199 3.491820 8 H 2.167302 1.087081 2.145406 3.491936 4.008994 9 H 3.385373 2.134896 1.088927 2.218834 3.541387 10 H 3.500358 3.005553 2.129134 1.098725 2.181354 11 H 3.004624 3.499149 3.280319 2.181345 1.098722 12 H 2.134906 3.385340 3.814566 3.541342 2.218849 13 H 3.387314 3.844793 3.324767 2.203796 1.098317 14 H 3.844410 3.387112 2.155738 1.098325 2.203814 15 C 3.694457 3.694947 3.936400 4.822288 4.822274 16 C 2.831208 3.157533 3.012756 3.201802 2.845649 17 C 3.157410 2.831678 2.301538 2.845785 3.202246 18 H 3.741542 3.742069 4.301446 5.375489 5.375377 19 H 3.464691 3.975605 3.701443 3.450669 2.777642 20 H 3.975284 3.464654 2.518333 2.777425 3.451103 21 H 4.756682 4.757194 4.848949 5.638722 5.638726 22 O 3.555156 3.067995 2.932605 3.946929 4.375198 23 O 3.067218 3.555311 3.853745 4.374826 3.946529 6 7 8 9 10 6 C 0.000000 7 H 2.145474 0.000000 8 H 3.377782 2.490683 0.000000 9 H 3.814551 4.268844 2.458027 0.000000 10 H 3.281115 4.542725 3.867208 2.585843 0.000000 11 H 2.129051 3.866346 4.541353 4.222985 2.279759 12 H 1.088927 2.458098 4.268876 4.890665 4.223747 13 H 2.155801 4.289424 4.923189 4.211916 2.896880 14 H 3.324058 4.922718 4.289259 2.505141 1.746786 15 C 3.935443 3.830547 3.831553 4.312700 5.825911 16 C 2.300480 3.427382 3.898267 3.751579 4.280286 17 C 3.012236 3.897830 3.428040 2.703582 3.894747 18 H 4.300524 3.608174 3.609309 4.651377 6.290908 19 H 2.517891 4.079353 4.832198 4.485184 4.500079 20 H 3.700920 4.831637 4.079419 2.635914 3.756677 21 H 4.847902 4.888240 4.889294 5.128755 6.680611 22 O 3.853151 4.010352 3.223402 3.070220 4.898991 23 O 2.931263 3.222236 4.010985 4.540392 5.404885 11 12 13 14 15 11 H 0.000000 12 H 2.586116 0.000000 13 H 1.746818 2.504968 0.000000 14 H 2.897609 4.211095 2.343543 0.000000 15 C 5.825484 4.311273 5.005131 5.004124 0.000000 16 C 3.894525 2.702270 2.805940 3.332844 2.244568 17 C 4.280551 3.750820 3.334310 2.805016 2.244516 18 H 6.290188 4.649970 5.719937 5.719107 1.093571 19 H 3.757179 2.635211 2.340543 3.432188 3.161855 20 H 4.500507 4.484553 3.433788 2.339434 3.161972 21 H 6.680325 5.127133 5.653567 5.652504 1.104531 22 O 5.404888 4.539421 4.644261 4.024720 1.420436 23 O 4.898256 3.068344 4.025297 4.642918 1.420614 16 17 18 19 20 16 C 0.000000 17 C 1.383388 0.000000 18 H 3.089242 3.089242 0.000000 19 H 1.081411 2.212188 4.046388 0.000000 20 H 2.212348 1.081393 4.046456 2.692446 0.000000 21 H 2.863326 2.863266 1.806981 3.563248 3.563524 22 O 2.259499 1.392862 2.062513 3.257560 2.109951 23 O 1.392863 2.259517 2.062526 2.109938 3.257781 21 22 23 21 H 0.000000 22 O 2.074889 0.000000 23 O 2.075085 2.288086 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 0.813327 -0.705567 1.466776 2 6 0 0.813864 0.705864 1.466727 3 6 0 1.103355 1.366440 0.286969 4 6 0 2.082779 0.778504 -0.707599 5 6 0 2.082719 -0.779158 -0.707077 6 6 0 1.102287 -1.366337 0.286951 7 1 0 0.369749 -1.244987 2.299839 8 1 0 0.370854 1.245696 2.299835 9 1 0 0.964850 2.445427 0.238353 10 1 0 3.087974 1.139606 -0.449947 11 1 0 3.087598 -1.140153 -0.448058 12 1 0 0.963088 -2.445237 0.238385 13 1 0 1.883340 -1.172418 -1.713007 14 1 0 1.882365 1.171125 -1.713582 15 6 0 -2.587457 0.000115 0.207534 16 6 0 -0.755706 -0.691641 -0.889848 17 6 0 -0.755828 0.691748 -0.890022 18 1 0 -2.855663 0.000140 1.267705 19 1 0 -0.450679 -1.346110 -1.694882 20 1 0 -0.450423 1.346337 -1.694791 21 1 0 -3.494662 -0.000004 -0.422519 22 8 0 -1.797274 1.144091 -0.083275 23 8 0 -1.797030 -1.143995 -0.082949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534339 0.9990783 0.9274521 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20300 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05925 2.07781 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55042 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80347 2.88869 2.89674 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00003 -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 0.00009 0.00005 4 2PY 0.00000 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00066 -0.00071 0.00056 0.00021 0.00042 7 3PX -0.00005 0.00008 -0.00004 -0.00015 -0.00041 8 3PY 0.00019 -0.00021 -0.00012 0.00017 0.00110 9 3PZ -0.00018 0.00028 -0.00013 -0.00011 0.00054 10 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 11 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00001 0.00004 0.00000 -0.00014 -0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00001 0.00000 0.00004 0.00000 16 2 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 17 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 18 2PX -0.00007 0.00000 0.00004 0.00009 -0.00005 19 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 20 2PZ -0.00003 0.00000 -0.00004 0.00014 -0.00014 21 3S -0.00078 0.00057 0.00056 0.00021 -0.00042 22 3PX 0.00009 -0.00004 -0.00004 -0.00015 0.00041 23 3PY 0.00023 -0.00017 0.00012 -0.00018 0.00110 24 3PZ 0.00030 -0.00015 -0.00013 -0.00010 -0.00054 25 4XX 0.00009 -0.00002 -0.00003 -0.00015 0.00015 26 4YY 0.00005 0.00000 -0.00001 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0.00005 47 2S 0.00013 -0.00002 -0.00005 -0.00009 0.00007 48 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 49 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 50 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 51 3S -0.00094 0.00019 0.00003 0.00021 0.00052 52 3PX 0.00045 -0.00014 -0.00022 -0.00031 0.00031 53 3PY 0.00007 -0.00015 -0.00017 0.00004 -0.00019 54 3PZ -0.00017 0.00000 0.00006 -0.00029 0.00051 55 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 56 4YY 0.00003 0.00000 -0.00003 -0.00005 0.00004 57 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 58 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 59 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 62 2S -0.00004 0.00013 -0.00005 -0.00009 -0.00007 63 2PX 0.00002 -0.00001 0.00004 0.00012 0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 65 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 66 3S 0.00030 -0.00091 0.00003 0.00021 -0.00051 67 3PX 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0.00000 0.00000 0.00002 -0.00010 -0.00022 88 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 89 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 90 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00001 91 7 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 92 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 93 8 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 94 2S -0.00005 0.00002 -0.00005 -0.00014 0.00013 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 96 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 98 2S -0.00009 0.00005 0.00011 0.00032 -0.00036 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 100 2S 0.00006 -0.00008 0.00011 0.00031 0.00036 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 103 13 H 1S -0.00002 0.00006 -0.00002 -0.00003 -0.00004 104 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 105 14 H 1S 0.00007 -0.00002 -0.00002 -0.00003 0.00004 106 2S -0.00002 0.00001 0.00007 -0.00037 0.00026 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00024 0.00027 0.04865 -0.00053 0.00000 109 2PX 0.00018 0.00020 0.00093 0.00014 0.00000 110 2PY 0.00033 -0.00029 0.00000 0.00000 0.00006 111 2PZ -0.00005 -0.00005 -0.00040 -0.00001 0.00000 112 3S -0.00184 -0.00207 -0.01346 0.00269 0.00001 113 3PX -0.00054 -0.00061 -0.00021 0.00125 0.00001 114 3PY -0.00088 0.00079 0.00000 0.00000 0.00003 115 3PZ 0.00007 0.00008 0.00041 -0.00115 -0.00001 116 4XX 0.00010 0.00011 -0.00874 0.00018 0.00000 117 4YY 0.00025 0.00028 -0.00875 0.00004 0.00000 118 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 119 4XY 0.00014 -0.00013 0.00000 0.00000 -0.00004 120 4XZ -0.00004 -0.00004 -0.00006 -0.00017 0.00000 121 4YZ -0.00004 0.00004 0.00000 0.00000 0.00006 122 16 C 1S -0.00001 0.00000 -0.00012 0.69825 0.70614 123 2S 0.00005 0.00029 -0.00037 0.03441 0.03580 124 2PX 0.00007 -0.00025 -0.00006 -0.00042 -0.00033 125 2PY -0.00002 -0.00015 -0.00013 -0.00028 0.00006 126 2PZ -0.00004 0.00022 0.00003 0.00052 0.00062 127 3S 0.00035 -0.00206 0.00100 -0.00717 -0.01895 128 3PX -0.00055 0.00099 -0.00084 -0.00004 -0.00002 129 3PY -0.00002 0.00068 0.00051 0.00058 -0.00447 130 3PZ 0.00048 -0.00092 0.00071 -0.00059 -0.00249 131 4XX -0.00003 0.00010 0.00012 -0.00635 -0.00614 132 4YY -0.00012 0.00009 -0.00003 -0.00639 -0.00593 133 4ZZ -0.00005 0.00004 -0.00006 -0.00631 -0.00611 134 4XY 0.00002 0.00007 -0.00004 0.00009 -0.00004 135 4XZ 0.00002 -0.00007 -0.00017 -0.00019 -0.00021 136 4YZ -0.00003 -0.00007 -0.00001 0.00008 0.00001 137 17 C 1S 0.00001 -0.00001 -0.00012 0.70580 -0.69859 138 2S 0.00028 0.00008 -0.00037 0.03479 -0.03543 139 2PX -0.00026 0.00004 -0.00006 -0.00042 0.00032 140 2PY 0.00015 0.00003 0.00013 0.00028 0.00007 141 2PZ 0.00022 -0.00001 0.00003 0.00053 -0.00061 142 3S -0.00209 0.00010 0.00100 -0.00736 0.01887 143 3PX 0.00104 -0.00043 -0.00084 -0.00005 0.00001 144 3PY -0.00068 -0.00006 -0.00051 -0.00053 -0.00447 145 3PZ -0.00097 0.00037 0.00071 -0.00061 0.00249 146 4XX 0.00010 -0.00002 0.00012 -0.00641 0.00608 147 4YY 0.00010 -0.00010 -0.00003 -0.00646 0.00586 148 4ZZ 0.00005 -0.00005 -0.00006 -0.00638 0.00604 149 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00004 150 4XZ -0.00007 0.00001 -0.00017 -0.00020 0.00020 151 4YZ 0.00007 0.00003 0.00001 -0.00008 0.00001 152 18 H 1S 0.00011 0.00013 -0.00017 -0.00001 0.00000 153 2S 0.00009 0.00010 0.00248 0.00023 0.00000 154 19 H 1S 0.00006 0.00009 0.00006 -0.00027 -0.00008 155 2S 0.00010 0.00001 0.00031 0.00162 0.00090 156 20 H 1S 0.00009 0.00007 0.00006 -0.00027 0.00008 157 2S 0.00000 0.00010 0.00031 0.00163 -0.00088 158 21 H 1S 0.00009 0.00010 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S 0.99098 0.05856 -0.00006 -0.00003 0.00013 161 2S 0.02570 0.00160 0.00005 0.00011 0.00031 162 2PX 0.00013 -0.00001 0.00010 -0.00010 0.00007 163 2PY -0.00088 -0.00003 0.00000 -0.00004 -0.00003 164 2PZ -0.00031 -0.00002 -0.00005 0.00003 -0.00003 165 3S 0.01315 0.00051 0.00094 -0.00007 -0.00324 166 3PX 0.00031 -0.00004 -0.00058 0.00043 -0.00052 167 3PY -0.00038 -0.00011 0.00045 0.00072 0.00023 168 3PZ -0.00021 0.00007 0.00039 0.00015 0.00001 169 4XX -0.00821 -0.00048 -0.00014 -0.00015 0.00034 170 4YY -0.00827 -0.00052 -0.00049 -0.00001 0.00036 171 4ZZ -0.00819 -0.00043 0.00005 -0.00005 0.00033 172 4XY -0.00003 0.00000 -0.00025 0.00004 -0.00016 173 4XZ 0.00003 0.00001 0.00017 0.00031 -0.00037 174 4YZ -0.00001 0.00000 0.00004 -0.00014 0.00014 175 23 O 1S -0.05854 0.99098 -0.00006 -0.00003 -0.00013 176 2S -0.00144 0.02571 0.00005 0.00011 -0.00031 177 2PX -0.00002 0.00012 0.00010 -0.00010 -0.00007 178 2PY -0.00008 0.00087 0.00000 0.00004 -0.00003 179 2PZ 0.00002 -0.00031 -0.00005 0.00003 0.00003 180 3S -0.00104 0.01312 0.00094 -0.00010 0.00324 181 3PX -0.00008 0.00030 -0.00058 0.00043 0.00052 182 3PY 0.00007 0.00039 -0.00045 -0.00072 0.00023 183 3PZ 0.00010 -0.00020 0.00039 0.00015 -0.00001 184 4XX 0.00049 -0.00821 -0.00014 -0.00014 -0.00034 185 4YY 0.00045 -0.00827 -0.00049 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0.356920 -0.028741 0.000003 -0.016366 -0.008683 -0.000003 6 C -0.037699 0.001624 0.001064 0.108733 -0.005105 0.000223 7 H -0.000185 0.000016 0.000109 0.000045 0.000247 0.000088 8 H 0.000016 -0.000185 0.000109 0.000248 0.000048 0.000088 9 H -0.000165 -0.001207 -0.000073 0.000943 -0.008914 0.000003 10 H 0.004708 -0.043457 0.000000 0.000389 0.002105 0.000000 11 H -0.043443 0.004714 0.000000 0.002108 0.000388 0.000000 12 H -0.001215 -0.000165 -0.000074 -0.008938 0.000946 0.000003 13 H 0.625217 -0.011487 -0.000011 -0.005279 0.000463 -0.000001 14 H -0.011487 0.625277 -0.000011 0.000464 -0.005298 -0.000001 15 C -0.000011 -0.000011 4.653396 -0.062511 -0.062513 0.370048 16 C -0.005279 0.000464 -0.062511 4.925893 0.511381 0.005086 17 C 0.000463 -0.005298 -0.062513 0.511381 4.925755 0.005085 18 H -0.000001 -0.000001 0.370048 0.005086 0.005085 0.603081 19 H 0.007905 -0.000512 0.005510 0.363417 -0.045553 -0.000316 20 H -0.000510 0.007920 0.005512 -0.045550 0.363408 -0.000316 21 H 0.000001 0.000001 0.344922 0.005052 0.005053 -0.067649 22 O -0.000004 0.000142 0.265694 -0.040899 0.232679 -0.034080 23 O 0.000142 -0.000004 0.265647 0.232621 -0.040894 -0.034085 19 20 21 22 23 1 C -0.000239 0.001157 0.000173 0.002500 0.001627 2 C 0.001154 -0.000244 0.000173 0.001622 0.002490 3 C 0.001567 -0.025367 -0.000104 -0.020417 -0.000062 4 C 0.000176 -0.002071 0.000003 0.000365 0.000171 5 C -0.002061 0.000179 0.000003 0.000172 0.000369 6 C -0.025407 0.001566 -0.000105 -0.000064 -0.020477 7 H -0.000105 0.000012 0.000002 -0.000013 0.000457 8 H 0.000012 -0.000105 0.000002 0.000453 -0.000013 9 H -0.000045 0.000009 0.000000 0.000693 -0.000014 10 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 11 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 12 H 0.000004 -0.000045 0.000000 -0.000014 0.000696 13 H 0.007905 -0.000510 0.000001 -0.000004 0.000142 14 H -0.000512 0.007920 0.000001 0.000142 -0.000004 15 C 0.005510 0.005512 0.344922 0.265694 0.265647 16 C 0.363417 -0.045550 0.005052 -0.040899 0.232621 17 C -0.045553 0.363408 0.005053 0.232679 -0.040894 18 H -0.000316 -0.000316 -0.067649 -0.034080 -0.034085 19 H 0.566985 -0.000242 0.000722 0.002095 -0.034867 20 H -0.000242 0.566918 0.000720 -0.034864 0.002095 21 H 0.000722 0.000720 0.685950 -0.050481 -0.050454 22 O 0.002095 -0.034864 -0.050481 8.198767 -0.046018 23 O -0.034867 0.002095 -0.050454 -0.046018 8.198979 Mulliken charges: 1 1 C -0.101599 2 C -0.101584 3 C -0.147890 4 C -0.278317 5 C -0.278271 6 C -0.147933 7 H 0.123299 8 H 0.123296 9 H 0.124711 10 H 0.149019 11 H 0.149034 12 H 0.124738 13 H 0.127349 14 H 0.127341 15 C 0.207928 16 C 0.078367 17 C 0.078462 18 H 0.152577 19 H 0.160062 20 H 0.160077 21 H 0.126016 22 O -0.478303 23 O -0.478382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021700 2 C 0.021713 3 C -0.023179 4 C -0.001956 5 C -0.001888 6 C -0.023195 15 C 0.486521 16 C 0.238429 17 C 0.238540 22 O -0.478303 23 O -0.478382 Electronic spatial extent (au): = 1485.1408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0005 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3031 ZZ= -62.1439 XY= 0.0006 XZ= -2.8244 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8576 XY= 0.0006 XZ= -2.8244 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7696 YYY= 0.0029 ZZZ= -0.9042 XYY= 4.0793 XXY= 0.0021 XXZ= 0.4501 XZZ= -11.0203 YZZ= 0.0028 YYZ= -2.8062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8681 YYYY= -453.5172 ZZZZ= -374.8191 XXXY= -0.0050 XXXZ= -18.8559 YYYX= 0.0091 YYYZ= 0.0023 ZZZX= -10.3960 ZZZY= 0.0067 XXYY= -281.2164 XXZZ= -255.2225 YYZZ= -134.4998 XXYZ= -0.0010 YYXZ= -1.1869 ZZXY= 0.0016 N-N= 6.491493305181D+02 E-N=-2.463406468850D+03 KE= 4.958693194524D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168166 29.026295 2 O -19.168127 29.026324 3 O -10.286021 15.888300 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881680 7 O -10.185614 15.887769 8 O -10.184998 15.891294 9 O -10.184982 15.885120 10 O -10.169177 15.876569 11 O -10.168687 15.886134 12 O -1.102110 2.290467 13 O -1.006403 2.783785 14 O -0.830585 1.393777 15 O -0.761101 1.732926 16 O -0.735993 1.473514 17 O -0.729959 1.511908 18 O -0.641463 1.871417 19 O -0.607850 1.696394 20 O -0.606735 1.505487 21 O -0.585296 1.405905 22 O -0.528809 1.344187 23 O -0.500667 1.235632 24 O -0.494693 0.988554 25 O -0.470843 1.372464 26 O -0.453095 1.129824 27 O -0.451442 1.558002 28 O -0.439883 1.455763 29 O -0.408474 1.373780 30 O -0.397518 1.222881 31 O -0.388484 1.335204 32 O -0.379532 1.738063 33 O -0.362681 1.577119 34 O -0.351207 2.030548 35 O -0.345829 1.372146 36 O -0.328501 2.080088 37 O -0.322521 1.474713 38 O -0.317248 1.376127 39 O -0.274648 1.485714 40 O -0.196483 1.364489 41 O -0.190517 1.731243 42 V -0.004619 1.485941 43 V 0.015435 1.609494 44 V 0.081001 0.915248 45 V 0.109309 1.687727 46 V 0.112675 1.183791 47 V 0.119649 0.934079 48 V 0.130578 1.027801 49 V 0.133835 1.168539 50 V 0.145663 1.769735 51 V 0.154506 1.476276 52 V 0.169647 1.340490 53 V 0.171651 1.165978 54 V 0.175191 1.480810 55 V 0.180017 1.673856 56 V 0.197235 1.280003 57 V 0.202999 1.210209 58 V 0.212510 2.247418 59 V 0.242897 1.377404 60 V 0.243186 1.426318 61 V 0.247894 1.298382 62 V 0.305769 1.659873 63 V 0.317431 1.461577 64 V 0.328671 1.784431 65 V 0.375849 2.420488 66 V 0.435525 1.974850 67 V 0.470778 1.836044 68 V 0.482679 1.849510 69 V 0.487318 1.723789 70 V 0.505737 1.943581 71 V 0.530408 2.089265 72 V 0.534095 2.108624 73 V 0.546821 2.682738 74 V 0.570173 2.010586 75 V 0.573647 2.105087 76 V 0.582500 1.894618 77 V 0.582924 2.331537 78 V 0.605968 2.037511 79 V 0.626451 1.941510 80 V 0.646688 2.544772 81 V 0.651717 2.585729 82 V 0.680285 2.396481 83 V 0.691773 2.207459 84 V 0.725477 2.419977 85 V 0.738155 2.502950 86 V 0.747107 2.102205 87 V 0.763061 2.595432 88 V 0.804862 2.689965 89 V 0.813030 2.493389 90 V 0.824738 2.636214 91 V 0.835676 2.550319 92 V 0.847813 2.543931 93 V 0.849116 2.717368 94 V 0.859111 2.467543 95 V 0.866606 2.758935 96 V 0.882296 2.477130 97 V 0.888055 2.763391 98 V 0.891084 2.716567 99 V 0.897252 2.421035 100 V 0.904017 2.640423 101 V 0.919500 2.645895 102 V 0.950550 2.581716 103 V 0.962275 2.723181 104 V 0.973371 2.502652 105 V 0.985605 2.701806 106 V 1.011360 2.626879 107 V 1.053439 2.444068 108 V 1.076119 2.863409 109 V 1.120439 2.670284 110 V 1.129673 2.448808 111 V 1.140325 2.491362 112 V 1.148110 2.912312 113 V 1.199611 2.730979 114 V 1.203000 2.410698 115 V 1.251521 2.443032 116 V 1.289976 2.614687 117 V 1.314332 3.088217 118 V 1.329329 2.513789 119 V 1.399922 2.550928 120 V 1.415047 2.593813 121 V 1.441407 2.613826 122 V 1.462978 2.614752 123 V 1.486732 2.665680 124 V 1.533141 2.751287 125 V 1.563869 2.815570 126 V 1.584154 2.784683 127 V 1.629007 2.826466 128 V 1.644029 2.794678 129 V 1.679858 2.875101 130 V 1.732422 2.883878 131 V 1.746852 2.873364 132 V 1.759803 3.108724 133 V 1.792155 3.008140 134 V 1.857994 3.081153 135 V 1.870895 3.167650 136 V 1.893823 3.375191 137 V 1.898638 3.266031 138 V 1.944177 3.272841 139 V 1.961289 3.454056 140 V 1.963134 3.439942 141 V 1.988863 3.731300 142 V 2.013157 3.677562 143 V 2.015463 3.676308 144 V 2.023247 3.500495 145 V 2.059252 3.569072 146 V 2.077815 3.498400 147 V 2.098832 3.469764 148 V 2.113564 3.535438 149 V 2.181230 3.674404 150 V 2.183733 3.631580 151 V 2.237844 3.551372 152 V 2.261896 3.625871 153 V 2.278224 3.580927 154 V 2.279630 3.533986 155 V 2.316288 3.724497 156 V 2.318618 3.591524 157 V 2.372401 3.754126 158 V 2.414594 3.847203 159 V 2.448602 3.809391 160 V 2.459894 3.794926 161 V 2.464068 3.874412 162 V 2.482332 3.840175 163 V 2.510896 4.035279 164 V 2.550416 3.953427 165 V 2.590768 4.382821 166 V 2.633659 4.414825 167 V 2.648752 4.252945 168 V 2.674131 4.230548 169 V 2.691908 4.389545 170 V 2.701513 4.314832 171 V 2.754764 4.306840 172 V 2.767595 4.287600 173 V 2.803468 4.638537 174 V 2.888694 4.501891 175 V 2.896740 4.660079 176 V 2.943396 4.756905 177 V 3.132761 4.935455 178 V 3.137589 4.878510 179 V 4.011885 10.923887 180 V 4.124322 10.773851 181 V 4.127740 10.127572 182 V 4.223123 10.317908 183 V 4.288360 10.231825 184 V 4.360772 10.435659 185 V 4.379922 10.329814 186 V 4.448628 10.394592 187 V 4.509006 10.502716 188 V 4.603267 10.567510 189 V 4.870962 11.529695 Total kinetic energy from orbitals= 4.958693194524D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RB3LYP|6-31G(d)|C9H12O2|PTH115|06-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-2.2227805507,1.7576610666,0.0765487797|C,-2.2225576315,3.16909196 93,0.0770005807|C,-1.8997823054,3.8301426515,-1.0938212427|C,-0.892341 0594,3.2427639396,-2.0603372841|C,-0.8920683065,1.6851023356,-2.060352 7144|C,-1.9002393738,1.0973663932,-1.0948093179|H,-2.6897488438,1.2178 548157,0.8964753677|H,-2.6892001716,3.7085378614,0.8973591565|H,-2.037 089875,4.9091178753,-1.1459848193|H,0.1050400179,3.6039900903,-1.77408 00989|H,0.1051195882,1.3242312248,-1.7729869752|H,-2.0377606649,0.0184 530842,-1.1476849801|H,-1.0626731855,1.2921521494,-3.0716808369|H,-1.0 641546141,3.635694284,-3.0714772647|C,-5.5865380153,2.4630592882,-1.27 86491577|C,-3.7241671087,1.7720779792,-2.3237360726|C,-3.7245927444,3. 1554663538,-2.3234378423|H,-5.8847830026,2.4626550661,-0.226533918|H,- 3.3962250183,1.1179558979,-3.1199950202|H,-3.3965720158,3.8104021109,- 3.1189712476|H,-6.4754591778,2.4629668579,-1.9342460405|O,-4.788660352 3,3.6073053596,-1.5464773898|O,-4.7879146287,1.3192196355,-1.546930661 5||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=6.154e-009| RMSF=1.455e-005|Dipole=0.0623571,0.0003502,-0.4248697|Quadrupole=0.450 3822,-1.7112146,1.2608324,0.0016209,-2.1263184,-0.000686|PG=C01 [X(C9H 12O2)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 32 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:36:28 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2227805507,1.7576610666,0.0765487797 C,0,-2.2225576315,3.1690919693,0.0770005807 C,0,-1.8997823054,3.8301426515,-1.0938212427 C,0,-0.8923410594,3.2427639396,-2.0603372841 C,0,-0.8920683065,1.6851023356,-2.0603527144 C,0,-1.9002393738,1.0973663932,-1.0948093179 H,0,-2.6897488438,1.2178548157,0.8964753677 H,0,-2.6892001716,3.7085378614,0.8973591565 H,0,-2.037089875,4.9091178753,-1.1459848193 H,0,0.1050400179,3.6039900903,-1.7740800989 H,0,0.1051195882,1.3242312248,-1.7729869752 H,0,-2.0377606649,0.0184530842,-1.1476849801 H,0,-1.0626731855,1.2921521494,-3.0716808369 H,0,-1.0641546141,3.635694284,-3.0714772647 C,0,-5.5865380153,2.4630592882,-1.2786491577 C,0,-3.7241671087,1.7720779792,-2.3237360726 C,0,-3.7245927444,3.1554663538,-2.3234378423 H,0,-5.8847830026,2.4626550661,-0.226533918 H,0,-3.3962250183,1.1179558979,-3.1199950202 H,0,-3.3965720158,3.8104021109,-3.1189712476 H,0,-6.4754591778,2.4629668579,-1.9342460405 O,0,-4.7886603523,3.6073053596,-1.5464773898 O,0,-4.7879146287,1.3192196355,-1.5469306615 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3827 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.3015 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3005 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4204 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4206 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5382 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7617 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1329 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5441 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7626 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1292 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6762 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0012 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.3052 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9484 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 94.1728 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.4911 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8255 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.0615 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 110.1622 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.1846 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.9635 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3218 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8248 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.184 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9625 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.0551 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.1674 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3253 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.662 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 118.999 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.3274 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9494 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.2084 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.4697 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.583 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5663 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5549 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.89 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8934 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2913 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 107.0628 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 88.5963 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 102.2526 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2382 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9518 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4606 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.0384 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 88.5669 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 102.2743 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2568 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9505 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4631 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8413 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8353 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0026 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7605 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7523 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0108 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.3034 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1595 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.034 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0012 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4642 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 99.6613 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2702 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1522 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 66.0144 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0203 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4427 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -99.695 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.4951 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -89.3197 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 156.1094 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.2181 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 66.9671 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -47.6038 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -69.546 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 169.6391 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 55.0683 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -57.1032 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 174.1624 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 57.3708 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 64.5704 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -64.164 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 179.0445 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -178.2352 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 53.0304 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -63.7612 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.055 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -120.1081 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 124.2359 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 120.2272 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0641 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -115.5919 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -124.1202 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 115.7167 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0607 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.5852 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 172.168 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 69.5015 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 89.224 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -67.0228 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -169.6893 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -156.2017 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) 47.5514 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -55.1151 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 57.0884 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -174.1809 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -57.3869 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -64.5814 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 64.1493 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -179.0567 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) 178.2187 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -53.0505 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 63.7434 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 136.1293 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.1777 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 17.2688 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -136.1375 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.1747 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -17.2697 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0103 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 101.5609 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -109.8862 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -101.5915 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0409 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 148.512 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 109.894 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -148.5553 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0025 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 123.8056 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 10.724 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -141.6008 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -123.7855 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -10.7217 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 141.6426 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222781 1.757661 0.076549 2 6 0 -2.222558 3.169092 0.077001 3 6 0 -1.899782 3.830143 -1.093821 4 6 0 -0.892341 3.242764 -2.060337 5 6 0 -0.892068 1.685102 -2.060353 6 6 0 -1.900239 1.097366 -1.094809 7 1 0 -2.689749 1.217855 0.896475 8 1 0 -2.689200 3.708538 0.897359 9 1 0 -2.037090 4.909118 -1.145985 10 1 0 0.105040 3.603990 -1.774080 11 1 0 0.105120 1.324231 -1.772987 12 1 0 -2.037761 0.018453 -1.147685 13 1 0 -1.062673 1.292152 -3.071681 14 1 0 -1.064155 3.635694 -3.071477 15 6 0 -5.586538 2.463059 -1.278649 16 6 0 -3.724167 1.772078 -2.323736 17 6 0 -3.724593 3.155466 -2.323438 18 1 0 -5.884783 2.462655 -0.226534 19 1 0 -3.396225 1.117956 -3.119995 20 1 0 -3.396572 3.810402 -3.118971 21 1 0 -6.475459 2.462967 -1.934246 22 8 0 -4.788660 3.607305 -1.546477 23 8 0 -4.787915 1.319220 -1.546931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.401931 1.382749 0.000000 4 C 2.922650 2.518555 1.514630 0.000000 5 C 2.518414 2.922449 2.559466 1.557662 0.000000 6 C 1.382788 2.401890 2.732776 2.559460 1.514634 7 H 1.087074 2.167287 3.377777 4.009199 3.491820 8 H 2.167302 1.087081 2.145406 3.491936 4.008994 9 H 3.385373 2.134896 1.088927 2.218834 3.541387 10 H 3.500358 3.005553 2.129134 1.098725 2.181354 11 H 3.004624 3.499149 3.280319 2.181345 1.098722 12 H 2.134906 3.385340 3.814566 3.541342 2.218849 13 H 3.387314 3.844793 3.324767 2.203796 1.098317 14 H 3.844410 3.387112 2.155738 1.098325 2.203814 15 C 3.694457 3.694947 3.936400 4.822288 4.822274 16 C 2.831208 3.157533 3.012756 3.201802 2.845649 17 C 3.157410 2.831678 2.301538 2.845785 3.202246 18 H 3.741542 3.742069 4.301446 5.375489 5.375377 19 H 3.464691 3.975605 3.701443 3.450669 2.777642 20 H 3.975284 3.464654 2.518333 2.777425 3.451103 21 H 4.756682 4.757194 4.848949 5.638722 5.638726 22 O 3.555156 3.067995 2.932605 3.946929 4.375198 23 O 3.067218 3.555311 3.853745 4.374826 3.946529 6 7 8 9 10 6 C 0.000000 7 H 2.145474 0.000000 8 H 3.377782 2.490683 0.000000 9 H 3.814551 4.268844 2.458027 0.000000 10 H 3.281115 4.542725 3.867208 2.585843 0.000000 11 H 2.129051 3.866346 4.541353 4.222985 2.279759 12 H 1.088927 2.458098 4.268876 4.890665 4.223747 13 H 2.155801 4.289424 4.923189 4.211916 2.896880 14 H 3.324058 4.922718 4.289259 2.505141 1.746786 15 C 3.935443 3.830547 3.831553 4.312700 5.825911 16 C 2.300480 3.427382 3.898267 3.751579 4.280286 17 C 3.012236 3.897830 3.428040 2.703582 3.894747 18 H 4.300524 3.608174 3.609309 4.651377 6.290908 19 H 2.517891 4.079353 4.832198 4.485184 4.500079 20 H 3.700920 4.831637 4.079419 2.635914 3.756677 21 H 4.847902 4.888240 4.889294 5.128755 6.680611 22 O 3.853151 4.010352 3.223402 3.070220 4.898991 23 O 2.931263 3.222236 4.010985 4.540392 5.404885 11 12 13 14 15 11 H 0.000000 12 H 2.586116 0.000000 13 H 1.746818 2.504968 0.000000 14 H 2.897609 4.211095 2.343543 0.000000 15 C 5.825484 4.311273 5.005131 5.004124 0.000000 16 C 3.894525 2.702270 2.805940 3.332844 2.244568 17 C 4.280551 3.750820 3.334310 2.805016 2.244516 18 H 6.290188 4.649970 5.719937 5.719107 1.093571 19 H 3.757179 2.635211 2.340543 3.432188 3.161855 20 H 4.500507 4.484553 3.433788 2.339434 3.161972 21 H 6.680325 5.127133 5.653567 5.652504 1.104531 22 O 5.404888 4.539421 4.644261 4.024720 1.420436 23 O 4.898256 3.068344 4.025297 4.642918 1.420614 16 17 18 19 20 16 C 0.000000 17 C 1.383388 0.000000 18 H 3.089242 3.089242 0.000000 19 H 1.081411 2.212188 4.046388 0.000000 20 H 2.212348 1.081393 4.046456 2.692446 0.000000 21 H 2.863326 2.863266 1.806981 3.563248 3.563524 22 O 2.259499 1.392862 2.062513 3.257560 2.109951 23 O 1.392863 2.259517 2.062526 2.109938 3.257781 21 22 23 21 H 0.000000 22 O 2.074889 0.000000 23 O 2.075085 2.288086 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 0.813327 -0.705567 1.466776 2 6 0 0.813864 0.705864 1.466727 3 6 0 1.103355 1.366440 0.286969 4 6 0 2.082779 0.778504 -0.707599 5 6 0 2.082719 -0.779158 -0.707077 6 6 0 1.102287 -1.366337 0.286951 7 1 0 0.369749 -1.244987 2.299839 8 1 0 0.370854 1.245696 2.299835 9 1 0 0.964850 2.445427 0.238353 10 1 0 3.087974 1.139606 -0.449947 11 1 0 3.087598 -1.140153 -0.448058 12 1 0 0.963088 -2.445237 0.238385 13 1 0 1.883340 -1.172418 -1.713007 14 1 0 1.882365 1.171125 -1.713582 15 6 0 -2.587457 0.000115 0.207534 16 6 0 -0.755706 -0.691641 -0.889848 17 6 0 -0.755828 0.691748 -0.890022 18 1 0 -2.855663 0.000140 1.267705 19 1 0 -0.450679 -1.346110 -1.694882 20 1 0 -0.450423 1.346337 -1.694791 21 1 0 -3.494662 -0.000004 -0.422519 22 8 0 -1.797274 1.144091 -0.083275 23 8 0 -1.797030 -1.143995 -0.082949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534339 0.9990783 0.9274521 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.536965697024 -1.333329077640 2.771805027001 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 1.536965697024 -1.333329077640 2.771805027001 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 1.536965697024 -1.333329077640 2.771805027001 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.536965697024 -1.333329077640 2.771805027001 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537979919287 1.333888759466 2.771712852944 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.537979919287 1.333888759466 2.771712852944 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.537979919287 1.333888759466 2.771712852944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537979919287 1.333888759466 2.771712852944 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.085038912856 2.582196554563 0.542292612790 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.085038912856 2.582196554563 0.542292612790 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.085038912856 2.582196554563 0.542292612790 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.085038912856 2.582196554563 0.542292612790 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935881554847 1.471158931992 -1.337168535720 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.935881554847 1.471158931992 -1.337168535720 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.935881554847 1.471158931992 -1.337168535720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935881554847 1.471158931992 -1.337168535720 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.935768151789 -1.472394784938 -1.336181981955 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.935768151789 -1.472394784938 -1.336181981955 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.935768151789 -1.472394784938 -1.336181981955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.935768151789 -1.472394784938 -1.336181981955 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.083021023550 -2.582002171546 0.542258408416 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.083021023550 -2.582002171546 0.542258408416 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.083021023550 -2.582002171546 0.542258408416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.083021023550 -2.582002171546 0.542258408416 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.698724118482 -2.352685311959 4.346066006070 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.698724118482 -2.352685311959 4.346066006070 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.700811867280 2.354023475890 4.346058434090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.700811867280 2.354023475890 4.346058434090 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.823301845993 4.621188067502 0.450422517135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.823301845993 4.621188067502 0.450422517135 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.835424869354 2.153542787746 -0.850275792337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.835424869354 2.153542787746 -0.850275792337 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 5.834715092060 -2.154576078281 -0.846707190183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 5.834715092060 -2.154576078281 -0.846707190183 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.819972272060 -4.620829040726 0.450482089974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.819972272060 -4.620829040726 0.450482089974 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.558996839422 -2.215548126366 -3.237114283563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.558996839422 -2.215548126366 -3.237114283563 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.557153948587 2.213105073755 -3.238200335027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.557153948587 2.213105073755 -3.238200335027 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889585296354 0.000218166174 0.392182676577 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.889585296354 0.000218166174 0.392182676577 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.889585296354 0.000218166174 0.392182676577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889585296354 0.000218166174 0.392182676577 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428077134512 -1.307011536125 -1.681569473758 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 46 SP 3 bf 123 - 126 -1.428077134512 -1.307011536125 -1.681569473758 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 47 SP 1 bf 127 - 130 -1.428077134512 -1.307011536125 -1.681569473758 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428077134512 -1.307011536125 -1.681569473758 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428307562411 1.307213780869 -1.681898335631 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.428307562411 1.307213780869 -1.681898335631 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.428307562411 1.307213780869 -1.681898335631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428307562411 1.307213780869 -1.681898335631 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.396420214783 0.000263672848 2.395615502841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.396420214783 0.000263672848 2.395615502841 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851660093102 -2.543778679530 -3.202862446506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851660093102 -2.543778679530 -3.202862446506 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851175389849 2.544207674783 -3.202690924815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.851175389849 2.544207674783 -3.202690924815 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.603954023675 -0.000007631940 -0.798445937613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.603954023675 -0.000007631940 -0.798445937613 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396356222788 2.162019215143 -0.157367811781 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.396356222788 2.162019215143 -0.157367811781 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.396356222788 2.162019215143 -0.157367811781 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396356222788 2.162019215143 -0.157367811781 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.395894118247 -2.161836417720 -0.156750581225 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.395894118247 -2.161836417720 -0.156750581225 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.395894118247 -2.161836417720 -0.156750581225 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.395894118247 -2.161836417720 -0.156750581225 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1493305181 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586509 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.72D-13 9.36D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20300 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05925 2.07781 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55042 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80347 2.88869 2.89674 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00003 -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 0.00009 0.00005 4 2PY 0.00000 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00066 -0.00071 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173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61892 178 2PY 0.00000 0.00000 0.66748 179 2PZ 0.00000 0.00000 0.00000 0.74389 180 3S 0.45393 0.00000 0.00000 0.00000 0.76076 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23557 182 3PY 0.00000 0.27451 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60700 4 2PY 0.74877 5 2PZ 0.72128 6 3S 0.49776 7 3PX 0.40281 8 3PY 0.20003 9 3PZ 0.21531 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60693 19 2PY 0.74879 20 2PZ 0.72129 21 3S 0.49774 22 3PX 0.40281 23 3PY 0.20000 24 3PZ 0.21535 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70376 33 2PX 0.60222 34 2PY 0.72576 35 2PZ 0.69720 36 3S 0.58674 37 3PX 0.33982 38 3PY 0.24537 39 3PZ 0.24614 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70887 49 2PY 0.68425 50 2PZ 0.71023 51 3S 0.58577 52 3PX 0.31165 53 3PY 0.27241 54 3PZ 0.30475 55 4XX 0.00443 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00535 60 4YZ 0.00751 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70885 64 2PY 0.68425 65 2PZ 0.71025 66 3S 0.58576 67 3PX 0.31159 68 3PY 0.27243 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70374 78 2PX 0.60231 79 2PY 0.72571 80 2PZ 0.69715 81 3S 0.58683 82 3PX 0.33958 83 3PY 0.24549 84 3PZ 0.24622 85 4XX -0.01605 86 4YY 0.01165 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00784 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34345 95 9 H 1S 0.53316 96 2S 0.34213 97 10 H 1S 0.52925 98 2S 0.32173 99 11 H 1S 0.52925 100 2S 0.32171 101 12 H 1S 0.53316 102 2S 0.34210 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67632 110 2PY 0.53364 111 2PZ 0.77481 112 3S 0.44898 113 3PX 0.18880 114 3PY 0.10122 115 3PZ 0.28845 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01632 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70366 124 2PX 0.60645 125 2PY 0.75457 126 2PZ 0.64393 127 3S 0.48910 128 3PX 0.27373 129 3PY 0.17609 130 3PZ 0.24778 131 4XX -0.00674 132 4YY 0.00491 133 4ZZ -0.00146 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70369 139 2PX 0.60644 140 2PY 0.75459 141 2PZ 0.64390 142 3S 0.48903 143 3PX 0.27372 144 3PY 0.17605 145 3PZ 0.24781 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00148 149 4XY 0.01212 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31108 156 20 H 1S 0.52886 157 2S 0.31106 158 21 H 1S 0.54065 159 2S 0.33334 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90462 163 2PY 0.96627 164 2PZ 1.04402 165 3S 1.01127 166 3PX 0.48633 167 3PY 0.56107 168 3PZ 0.60065 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90461 178 2PY 0.96622 179 2PZ 1.04402 180 3S 1.01135 181 3PX 0.48633 182 3PY 0.56112 183 3PZ 0.60067 184 4XX 0.00298 185 4YY -0.00142 186 4ZZ -0.00757 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863875 0.513846 -0.040452 -0.030126 -0.024792 0.567493 2 C 0.513846 4.863598 0.567623 -0.024799 -0.030109 -0.040452 3 C -0.040452 0.567623 4.996650 0.371270 -0.035101 -0.023077 4 C -0.030126 -0.024799 0.371270 5.075061 0.329148 -0.035082 5 C -0.024792 -0.030109 -0.035101 0.329148 5.075105 0.371206 6 C 0.567493 -0.040452 -0.023077 -0.035082 0.371206 4.996856 7 H 0.366958 -0.050066 0.005862 -0.000116 0.005621 -0.049074 8 H -0.050075 0.366951 -0.049079 0.005622 -0.000117 0.005864 9 H 0.007058 -0.038390 0.361728 -0.053196 0.005215 0.000197 10 H 0.001824 -0.005797 -0.034289 0.368642 -0.035154 0.002211 11 H -0.005815 0.001831 0.002200 -0.035154 0.368640 -0.034289 12 H -0.038392 0.007059 0.000197 0.005215 -0.053186 0.361728 13 H 0.003493 0.000898 0.001633 -0.028747 0.356920 -0.037699 14 H 0.000900 0.003486 -0.037719 0.356902 -0.028741 0.001624 15 C 0.002096 0.002091 0.001060 0.000003 0.000003 0.001064 16 C -0.014320 -0.027117 -0.005093 -0.008672 -0.016366 0.108733 17 C -0.027163 -0.014239 0.108638 -0.016298 -0.008683 -0.005105 18 H -0.000027 -0.000026 0.000223 -0.000003 -0.000003 0.000223 19 H -0.000239 0.001154 0.001567 0.000176 -0.002061 -0.025407 20 H 0.001157 -0.000244 -0.025367 -0.002071 0.000179 0.001566 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000105 22 O 0.002500 0.001622 -0.020417 0.000365 0.000172 -0.000064 23 O 0.001627 0.002490 -0.000062 0.000171 0.000369 -0.020477 7 8 9 10 11 12 1 C 0.366958 -0.050075 0.007058 0.001824 -0.005815 -0.038392 2 C -0.050066 0.366951 -0.038390 -0.005797 0.001831 0.007059 3 C 0.005862 -0.049079 0.361728 -0.034289 0.002200 0.000197 4 C -0.000116 0.005622 -0.053196 0.368642 -0.035154 0.005215 5 C 0.005621 -0.000117 0.005215 -0.035154 0.368640 -0.053186 6 C -0.049074 0.005864 0.000197 0.002211 -0.034289 0.361728 7 H 0.612023 -0.007056 -0.000146 -0.000002 -0.000064 -0.007910 8 H -0.007056 0.612048 -0.007912 -0.000064 -0.000002 -0.000146 9 H -0.000146 -0.007912 0.610162 -0.000544 -0.000109 -0.000003 10 H -0.000002 -0.000064 -0.000544 0.601482 -0.010679 -0.000109 11 H -0.000064 -0.000002 -0.000109 -0.010679 0.601463 -0.000540 12 H -0.007910 -0.000146 -0.000003 -0.000109 -0.000540 0.610150 13 H -0.000185 0.000016 -0.000165 0.004708 -0.043443 -0.001215 14 H 0.000016 -0.000185 -0.001207 -0.043457 0.004714 -0.000165 15 C 0.000109 0.000109 -0.000073 0.000000 0.000000 -0.000074 16 C 0.000045 0.000248 0.000943 0.000389 0.002108 -0.008938 17 C 0.000247 0.000048 -0.008914 0.002105 0.000388 0.000946 18 H 0.000088 0.000088 0.000003 0.000000 0.000000 0.000003 19 H -0.000105 0.000012 -0.000045 0.000014 -0.000275 0.000004 20 H 0.000012 -0.000105 0.000009 -0.000275 0.000014 -0.000045 21 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 22 O -0.000013 0.000453 0.000693 -0.000024 -0.000001 -0.000014 23 O 0.000457 -0.000013 -0.000014 -0.000001 -0.000024 0.000696 13 14 15 16 17 18 1 C 0.003493 0.000900 0.002096 -0.014320 -0.027163 -0.000027 2 C 0.000898 0.003486 0.002091 -0.027117 -0.014239 -0.000026 3 C 0.001633 -0.037719 0.001060 -0.005093 0.108638 0.000223 4 C -0.028747 0.356902 0.000003 -0.008672 -0.016298 -0.000003 5 C 0.356920 -0.028741 0.000003 -0.016366 -0.008683 -0.000003 6 C -0.037699 0.001624 0.001064 0.108733 -0.005105 0.000223 7 H -0.000185 0.000016 0.000109 0.000045 0.000247 0.000088 8 H 0.000016 -0.000185 0.000109 0.000248 0.000048 0.000088 9 H -0.000165 -0.001207 -0.000073 0.000943 -0.008914 0.000003 10 H 0.004708 -0.043457 0.000000 0.000389 0.002105 0.000000 11 H -0.043443 0.004714 0.000000 0.002108 0.000388 0.000000 12 H -0.001215 -0.000165 -0.000074 -0.008938 0.000946 0.000003 13 H 0.625217 -0.011487 -0.000011 -0.005279 0.000463 -0.000001 14 H -0.011487 0.625277 -0.000011 0.000464 -0.005298 -0.000001 15 C -0.000011 -0.000011 4.653397 -0.062511 -0.062513 0.370048 16 C -0.005279 0.000464 -0.062511 4.925893 0.511381 0.005086 17 C 0.000463 -0.005298 -0.062513 0.511381 4.925755 0.005085 18 H -0.000001 -0.000001 0.370048 0.005086 0.005085 0.603081 19 H 0.007905 -0.000512 0.005510 0.363417 -0.045553 -0.000316 20 H -0.000510 0.007920 0.005512 -0.045550 0.363408 -0.000316 21 H 0.000001 0.000001 0.344922 0.005052 0.005053 -0.067649 22 O -0.000004 0.000142 0.265694 -0.040899 0.232679 -0.034080 23 O 0.000142 -0.000004 0.265647 0.232621 -0.040894 -0.034085 19 20 21 22 23 1 C -0.000239 0.001157 0.000173 0.002500 0.001627 2 C 0.001154 -0.000244 0.000173 0.001622 0.002490 3 C 0.001567 -0.025367 -0.000104 -0.020417 -0.000062 4 C 0.000176 -0.002071 0.000003 0.000365 0.000171 5 C -0.002061 0.000179 0.000003 0.000172 0.000369 6 C -0.025407 0.001566 -0.000105 -0.000064 -0.020477 7 H -0.000105 0.000012 0.000002 -0.000013 0.000457 8 H 0.000012 -0.000105 0.000002 0.000453 -0.000013 9 H -0.000045 0.000009 0.000000 0.000693 -0.000014 10 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 11 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 12 H 0.000004 -0.000045 0.000000 -0.000014 0.000696 13 H 0.007905 -0.000510 0.000001 -0.000004 0.000142 14 H -0.000512 0.007920 0.000001 0.000142 -0.000004 15 C 0.005510 0.005512 0.344922 0.265694 0.265647 16 C 0.363417 -0.045550 0.005052 -0.040899 0.232621 17 C -0.045553 0.363408 0.005053 0.232679 -0.040894 18 H -0.000316 -0.000316 -0.067649 -0.034080 -0.034085 19 H 0.566985 -0.000242 0.000722 0.002095 -0.034867 20 H -0.000242 0.566918 0.000720 -0.034864 0.002095 21 H 0.000722 0.000720 0.685951 -0.050481 -0.050454 22 O 0.002095 -0.034864 -0.050481 8.198768 -0.046018 23 O -0.034867 0.002095 -0.050454 -0.046018 8.198978 Mulliken charges: 1 1 C -0.101598 2 C -0.101583 3 C -0.147890 4 C -0.278317 5 C -0.278271 6 C -0.147933 7 H 0.123299 8 H 0.123296 9 H 0.124711 10 H 0.149019 11 H 0.149034 12 H 0.124738 13 H 0.127349 14 H 0.127341 15 C 0.207927 16 C 0.078367 17 C 0.078462 18 H 0.152577 19 H 0.160062 20 H 0.160077 21 H 0.126017 22 O -0.478303 23 O -0.478381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021701 2 C 0.021713 3 C -0.023180 4 C -0.001957 5 C -0.001888 6 C -0.023195 15 C 0.486521 16 C 0.238429 17 C 0.238539 22 O -0.478303 23 O -0.478381 APT charges: 1 1 C -0.068276 2 C -0.067822 3 C 0.096231 4 C 0.094293 5 C 0.094283 6 C 0.096492 7 H 0.007994 8 H 0.007976 9 H -0.023365 10 H -0.051910 11 H -0.051923 12 H -0.023330 13 H -0.045908 14 H -0.045918 15 C 0.812943 16 C 0.311396 17 C 0.311692 18 H -0.052747 19 H 0.010283 20 H 0.010274 21 H -0.128396 22 O -0.647268 23 O -0.646994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060282 2 C -0.059847 3 C 0.072866 4 C -0.003535 5 C -0.003548 6 C 0.073162 15 C 0.631800 16 C 0.321679 17 C 0.321966 22 O -0.647268 23 O -0.646994 Electronic spatial extent (au): = 1485.1408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0005 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3031 ZZ= -62.1439 XY= 0.0006 XZ= -2.8244 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8576 XY= 0.0006 XZ= -2.8244 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7696 YYY= 0.0029 ZZZ= -0.9042 XYY= 4.0793 XXY= 0.0021 XXZ= 0.4501 XZZ= -11.0203 YZZ= 0.0028 YYZ= -2.8062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8681 YYYY= -453.5172 ZZZZ= -374.8191 XXXY= -0.0049 XXXZ= -18.8559 YYYX= 0.0091 YYYZ= 0.0023 ZZZX= -10.3960 ZZZY= 0.0067 XXYY= -281.2164 XXZZ= -255.2225 YYZZ= -134.4998 XXYZ= -0.0010 YYXZ= -1.1869 ZZXY= 0.0016 N-N= 6.491493305181D+02 E-N=-2.463406465887D+03 KE= 4.958693177797D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168166 29.026295 2 O -19.168127 29.026324 3 O -10.286021 15.888300 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881681 7 O -10.185615 15.887769 8 O -10.184998 15.891291 9 O -10.184982 15.885123 10 O -10.169177 15.876569 11 O -10.168687 15.886134 12 O -1.102110 2.290467 13 O -1.006402 2.783785 14 O -0.830584 1.393777 15 O -0.761101 1.732926 16 O -0.735993 1.473514 17 O -0.729959 1.511908 18 O -0.641463 1.871417 19 O -0.607850 1.696396 20 O -0.606735 1.505485 21 O -0.585296 1.405905 22 O -0.528809 1.344187 23 O -0.500667 1.235632 24 O -0.494693 0.988553 25 O -0.470843 1.372464 26 O -0.453095 1.129823 27 O -0.451442 1.558002 28 O -0.439883 1.455764 29 O -0.408474 1.373780 30 O -0.397518 1.222881 31 O -0.388484 1.335204 32 O -0.379532 1.738063 33 O -0.362681 1.577114 34 O -0.351207 2.030552 35 O -0.345829 1.372147 36 O -0.328501 2.080087 37 O -0.322521 1.474714 38 O -0.317248 1.376127 39 O -0.274648 1.485714 40 O -0.196483 1.364489 41 O -0.190517 1.731243 42 V -0.004619 1.485940 43 V 0.015435 1.609494 44 V 0.081001 0.915248 45 V 0.109309 1.687726 46 V 0.112675 1.183790 47 V 0.119649 0.934079 48 V 0.130578 1.027801 49 V 0.133835 1.168539 50 V 0.145663 1.769735 51 V 0.154506 1.476275 52 V 0.169647 1.340491 53 V 0.171651 1.165978 54 V 0.175191 1.480810 55 V 0.180017 1.673856 56 V 0.197235 1.280003 57 V 0.202999 1.210209 58 V 0.212510 2.247419 59 V 0.242897 1.377403 60 V 0.243186 1.426318 61 V 0.247894 1.298382 62 V 0.305769 1.659873 63 V 0.317431 1.461577 64 V 0.328671 1.784430 65 V 0.375849 2.420488 66 V 0.435525 1.974849 67 V 0.470778 1.836044 68 V 0.482679 1.849510 69 V 0.487318 1.723789 70 V 0.505737 1.943581 71 V 0.530408 2.089267 72 V 0.534095 2.108622 73 V 0.546821 2.682738 74 V 0.570173 2.010586 75 V 0.573647 2.105087 76 V 0.582500 1.894619 77 V 0.582924 2.331536 78 V 0.605968 2.037511 79 V 0.626451 1.941510 80 V 0.646688 2.544772 81 V 0.651717 2.585729 82 V 0.680285 2.396481 83 V 0.691773 2.207459 84 V 0.725477 2.419977 85 V 0.738155 2.502950 86 V 0.747107 2.102204 87 V 0.763061 2.595432 88 V 0.804862 2.689965 89 V 0.813030 2.493389 90 V 0.824738 2.636213 91 V 0.835676 2.550319 92 V 0.847813 2.543931 93 V 0.849116 2.717367 94 V 0.859111 2.467543 95 V 0.866606 2.758935 96 V 0.882296 2.477130 97 V 0.888055 2.763391 98 V 0.891084 2.716567 99 V 0.897252 2.421035 100 V 0.904017 2.640423 101 V 0.919500 2.645895 102 V 0.950550 2.581716 103 V 0.962275 2.723181 104 V 0.973371 2.502652 105 V 0.985605 2.701806 106 V 1.011360 2.626880 107 V 1.053439 2.444068 108 V 1.076119 2.863409 109 V 1.120439 2.670284 110 V 1.129673 2.448808 111 V 1.140325 2.491362 112 V 1.148110 2.912312 113 V 1.199611 2.730979 114 V 1.203000 2.410698 115 V 1.251521 2.443032 116 V 1.289976 2.614687 117 V 1.314332 3.088217 118 V 1.329329 2.513789 119 V 1.399922 2.550928 120 V 1.415047 2.593813 121 V 1.441407 2.613826 122 V 1.462978 2.614752 123 V 1.486732 2.665680 124 V 1.533141 2.751287 125 V 1.563869 2.815570 126 V 1.584154 2.784683 127 V 1.629007 2.826466 128 V 1.644029 2.794678 129 V 1.679858 2.875101 130 V 1.732422 2.883878 131 V 1.746852 2.873364 132 V 1.759803 3.108724 133 V 1.792155 3.008140 134 V 1.857994 3.081152 135 V 1.870895 3.167650 136 V 1.893823 3.375191 137 V 1.898638 3.266031 138 V 1.944177 3.272841 139 V 1.961289 3.454056 140 V 1.963134 3.439942 141 V 1.988863 3.731300 142 V 2.013157 3.677562 143 V 2.015463 3.676308 144 V 2.023248 3.500495 145 V 2.059252 3.569072 146 V 2.077815 3.498400 147 V 2.098832 3.469764 148 V 2.113564 3.535438 149 V 2.181230 3.674404 150 V 2.183733 3.631580 151 V 2.237844 3.551372 152 V 2.261896 3.625871 153 V 2.278224 3.580927 154 V 2.279630 3.533986 155 V 2.316288 3.724497 156 V 2.318618 3.591524 157 V 2.372401 3.754126 158 V 2.414594 3.847203 159 V 2.448602 3.809391 160 V 2.459894 3.794926 161 V 2.464068 3.874412 162 V 2.482332 3.840175 163 V 2.510896 4.035279 164 V 2.550416 3.953427 165 V 2.590768 4.382821 166 V 2.633659 4.414825 167 V 2.648752 4.252945 168 V 2.674131 4.230548 169 V 2.691908 4.389546 170 V 2.701513 4.314832 171 V 2.754764 4.306840 172 V 2.767595 4.287600 173 V 2.803468 4.638537 174 V 2.888694 4.501891 175 V 2.896740 4.660079 176 V 2.943396 4.756905 177 V 3.132761 4.935456 178 V 3.137589 4.878509 179 V 4.011885 10.923887 180 V 4.124322 10.773851 181 V 4.127740 10.127572 182 V 4.223123 10.317908 183 V 4.288360 10.231824 184 V 4.360772 10.435659 185 V 4.379922 10.329814 186 V 4.448628 10.394592 187 V 4.509006 10.502716 188 V 4.603267 10.567510 189 V 4.870962 11.529695 Total kinetic energy from orbitals= 4.958693177797D+02 Exact polarizability: 113.354 0.005 96.187 1.769 -0.002 95.221 Approx polarizability: 162.473 0.004 175.998 16.889 -0.019 166.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9427 -6.5223 -4.7251 -4.5755 -0.0014 -0.0010 Low frequencies --- -0.0007 65.8797 111.1559 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842330 6.7626504 5.4521880 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9427 65.8692 111.1551 Red. masses -- 7.0573 3.4206 2.2873 Frc consts -- 1.1284 0.0087 0.0167 IR Inten -- 0.5113 0.3410 1.2871 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 5 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 6 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 7 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 8 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 9 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 10 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 11 1 0.06 0.02 -0.15 0.01 0.00 -0.33 0.01 0.00 0.08 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 14 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 16 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 19 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 22 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8470 162.6285 167.6421 Red. masses -- 4.4024 2.6031 4.6577 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.04 0.03 0.09 0.03 0.22 0.00 0.13 2 6 0.08 0.04 0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 3 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 5 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 6 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 7 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 8 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 9 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 10 1 0.20 -0.18 0.12 0.10 -0.18 0.39 -0.05 -0.01 -0.14 11 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.15 12 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.19 0.00 -0.01 14 1 0.22 0.16 0.11 0.41 0.13 0.09 -0.18 0.00 -0.01 15 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 19 1 0.00 -0.04 0.03 0.00 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5668 264.5749 391.1491 Red. masses -- 4.1727 4.1079 3.2720 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7801 3.5613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 2 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 4 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 5 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 6 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 7 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 8 1 0.08 -0.03 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 9 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 10 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 11 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 13 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5246 549.2895 582.5742 Red. masses -- 3.2829 5.4809 3.8358 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 2 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.03 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 5 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 6 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 7 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 -0.01 -0.09 8 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 9 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 10 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 11 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.07 0.02 -0.16 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 13 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 14 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 17 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 18 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 19 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 20 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 21 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 22 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 23 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3805 700.9996 744.6297 Red. masses -- 5.4917 1.1696 6.5796 Frc consts -- 1.1547 0.3386 2.1495 IR Inten -- 2.4053 19.8467 1.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 2 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 3 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 4 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 6 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 7 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 8 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 9 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 10 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 11 1 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 12 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 13 1 0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 14 1 0.09 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 16 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 18 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 19 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 20 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.13 21 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.2038 817.5901 818.3845 Red. masses -- 1.1467 1.6037 1.5530 Frc consts -- 0.4123 0.6316 0.6128 IR Inten -- 15.4350 0.9217 26.6425 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 0.04 0.00 0.02 0.07 0.04 0.08 -0.01 0.00 0.03 3 6 0.01 0.04 0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 0.02 0.02 0.03 0.06 0.02 0.00 0.04 0.00 -0.01 5 6 0.02 -0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 6 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 7 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 8 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 9 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 10 1 0.05 0.10 -0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 11 1 0.05 -0.10 -0.20 -0.10 0.02 0.15 -0.07 -0.02 0.11 12 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 13 1 -0.19 0.10 0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 14 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 17 6 0.01 0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.33 -0.01 -0.02 -0.05 0.40 -0.20 0.48 20 1 -0.38 -0.18 -0.34 0.01 -0.02 0.05 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5982 849.3880 866.8353 Red. masses -- 1.9910 1.6200 3.8470 Frc consts -- 0.8230 0.6886 1.7031 IR Inten -- 0.6363 1.7942 11.9657 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 3 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 5 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 6 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 7 1 0.09 -0.02 -0.04 0.26 0.01 0.19 0.14 -0.01 0.05 8 1 0.09 0.02 -0.05 0.26 -0.01 0.18 -0.14 -0.01 -0.05 9 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 10 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 11 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 12 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 14 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 0.10 -0.06 0.09 0.17 -0.10 0.16 -0.31 0.38 -0.16 20 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 21 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8598 961.4603 961.7351 Red. masses -- 2.1421 1.2958 1.7597 Frc consts -- 1.0819 0.7058 0.9589 IR Inten -- 0.6563 0.1783 0.7958 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 2 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.13 0.04 0.03 3 6 -0.08 0.13 0.03 -0.08 -0.01 -0.01 0.02 -0.10 0.00 4 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.06 0.04 -0.01 5 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 6 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 7 1 -0.10 -0.23 -0.24 -0.34 0.10 -0.15 -0.51 0.12 -0.31 8 1 0.10 -0.23 0.24 -0.29 -0.09 -0.12 0.55 0.13 0.33 9 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.07 -0.11 -0.13 10 1 0.16 -0.21 -0.12 -0.02 0.16 -0.01 0.08 0.06 -0.11 11 1 -0.16 -0.21 0.12 -0.03 -0.15 0.00 -0.08 0.08 0.11 12 1 0.26 0.11 -0.08 0.40 -0.09 0.36 0.02 -0.10 0.09 13 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.02 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 0.02 -0.01 0.00 -0.01 -0.03 -0.03 0.00 0.01 0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.01 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 -0.05 0.03 -0.06 0.08 -0.16 0.12 -0.04 0.01 0.00 20 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.02 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1086 1008.1385 1016.8778 Red. masses -- 3.5435 1.7772 5.8224 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0241 6.3547 2.3020 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 2 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 3 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 4 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 5 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 6 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 7 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 8 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 9 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.11 0.05 -0.05 10 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 11 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 12 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 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 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 15 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 16 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 17 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 18 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 19 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 20 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.23 -0.12 0.13 21 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 22 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9517 1051.8559 1072.3477 Red. masses -- 2.8536 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2808 IR Inten -- 4.6125 5.3949 82.6142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 -0.01 0.12 0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 3 6 -0.04 0.14 -0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.03 -0.15 -0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 5 6 0.03 0.15 -0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 6 6 -0.04 -0.13 -0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 7 1 -0.17 -0.11 0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 8 1 -0.17 0.11 0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 9 1 0.19 0.16 -0.33 0.12 0.07 0.08 0.13 0.02 0.06 10 1 0.04 -0.18 -0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 11 1 0.04 0.18 -0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 12 1 0.19 -0.16 -0.33 -0.12 0.07 -0.08 0.14 -0.02 0.06 13 1 0.18 0.30 -0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 14 1 0.18 -0.30 -0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 15 6 -0.03 0.00 0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 16 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 17 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 1 0.05 -0.10 0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 20 1 0.05 0.10 0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 21 1 -0.03 0.00 0.01 0.00 0.04 0.00 -0.20 0.00 0.11 22 8 -0.01 0.02 0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 23 8 -0.01 -0.02 0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2052 1111.3746 1163.9650 Red. masses -- 3.0194 1.7462 1.5057 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4138 4.7900 9.4449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 7 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 8 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 9 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 10 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 11 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 12 1 -0.01 -0.01 0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 13 1 -0.03 0.03 0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 14 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 15 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 17 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 18 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.60 -0.07 0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 20 1 -0.60 -0.08 -0.08 0.05 -0.08 -0.02 0.07 -0.13 -0.07 21 1 0.00 0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 22 8 0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 -0.12 0.05 0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6605 1191.3321 1198.8516 Red. masses -- 1.1791 1.1627 1.9776 Frc consts -- 0.9799 0.9723 1.6746 IR Inten -- 65.3022 0.0084 235.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 2 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 4 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 7 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.12 8 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 9 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 10 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 11 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 12 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 13 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 14 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 15 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 18 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 19 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.37 0.35 -0.20 20 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 21 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.5584 1233.9236 1290.5932 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3217 4.8127 3.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 -0.01 0.03 5 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 6 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 7 1 0.00 0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 8 1 0.00 0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 9 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.03 -0.01 0.01 10 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 11 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 12 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.43 0.14 14 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 -0.01 17 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 0.01 18 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 20 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 21 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 22 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0070 1324.0200 1370.2913 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5257 9.8576 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 5 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 6 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 7 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 8 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 9 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 10 1 0.02 -0.07 -0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 11 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 12 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 1 0.01 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 14 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 20 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1408 1459.6374 1461.2749 Red. masses -- 1.5823 1.3463 2.8437 Frc consts -- 1.8407 1.6900 3.5776 IR Inten -- 2.7883 5.4395 58.7382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 3 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 5 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 6 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 7 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 8 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.11 0.08 9 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 10 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 11 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 12 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 13 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 14 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 20 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 21 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5705 1518.1616 1539.0099 Red. masses -- 1.8470 1.0984 1.2155 Frc consts -- 2.3952 1.4916 1.6962 IR Inten -- 9.7099 0.8048 9.8816 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 -0.04 -0.02 2 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 0.04 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 0.01 -0.01 -0.01 0.02 4 6 0.01 0.03 -0.01 0.03 0.04 -0.03 0.04 0.04 -0.04 5 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 0.04 -0.04 -0.04 6 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 -0.01 0.01 0.02 7 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 8 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 9 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 0.02 -0.01 -0.01 10 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 -0.25 0.42 11 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 0.25 0.42 12 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 0.02 0.01 -0.01 13 1 0.11 0.10 -0.09 0.45 -0.21 0.01 -0.44 0.23 -0.02 14 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 -0.44 -0.23 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 19 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 0.07 0.03 -0.05 20 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 0.07 -0.03 -0.05 21 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9907 1573.4775 1613.1561 Red. masses -- 2.6927 1.2350 3.8026 Frc consts -- 3.9055 1.8016 5.8302 IR Inten -- 18.6542 1.1918 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 0.05 0.02 -0.07 0.12 0.21 2 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 0.12 -0.22 3 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 4 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 5 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 6 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 7 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 8 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 9 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 10 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 11 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 12 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 13 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 14 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 15 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 18 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 19 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 20 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 21 1 -0.23 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6960 3016.5036 3032.3289 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7453 IR Inten -- 203.6959 36.2198 76.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.01 0.00 0.00 0.53 0.18 0.15 0.48 0.16 0.14 11 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.50 -0.17 0.15 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.40 14 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.44 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4185 3058.2838 3111.4615 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9807 6.0807 6.2503 IR Inten -- 3.8141 54.7736 40.9716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.38 -0.14 -0.09 0.42 0.15 0.10 0.00 0.00 0.00 11 1 0.34 -0.12 0.08 0.42 -0.15 0.10 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.11 0.21 0.55 0.10 0.19 0.49 0.00 0.00 0.00 14 1 -0.11 0.20 -0.52 0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3522 3163.3298 3182.8047 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0063 2.4063 29.6851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 7 1 -0.13 -0.16 0.24 0.08 0.10 -0.16 -0.26 -0.31 0.48 8 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 0.26 -0.31 -0.49 9 1 -0.08 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 10 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 11 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.09 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6373 3240.2377 3259.6226 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2848 0.3592 8.2287 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.44 0.52 -0.20 0.43 0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.21 -0.44 0.52 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.881361806.406221945.91309 X 0.99964 0.00001 -0.02684 Y 0.00000 1.00000 0.00003 Z 0.02684 -0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.8 (Joules/Mol) 121.38786 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.93 189.70 233.99 241.20 (Kelvin) 334.61 380.66 562.78 758.99 790.30 838.19 859.50 1008.58 1071.35 1123.98 1176.33 1177.47 1205.12 1222.08 1247.18 1332.10 1383.33 1383.72 1398.65 1450.48 1463.06 1474.68 1513.38 1542.87 1554.17 1599.02 1674.68 1708.78 1714.06 1724.88 1744.60 1775.34 1856.87 1877.61 1904.97 1971.54 2021.68 2100.09 2102.45 2134.52 2184.29 2214.29 2257.42 2263.88 2320.97 4268.41 4340.07 4362.84 4364.41 4400.18 4476.69 4547.04 4551.32 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133000D-72 -72.876147 -167.803530 Total V=0 0.126377D+17 16.101667 37.075458 Vib (Bot) 0.279672D-86 -86.553350 -199.296454 Vib (Bot) 1 0.313280D+01 0.495933 1.141928 Vib (Bot) 2 0.184212D+01 0.265318 0.610918 Vib (Bot) 3 0.154551D+01 0.189071 0.435352 Vib (Bot) 4 0.124210D+01 0.094157 0.216804 Vib (Bot) 5 0.120304D+01 0.080280 0.184851 Vib (Bot) 6 0.845934D+00 -0.072663 -0.167314 Vib (Bot) 7 0.732464D+00 -0.135214 -0.311341 Vib (Bot) 8 0.458606D+00 -0.338560 -0.779564 Vib (Bot) 9 0.303867D+00 -0.517316 -1.191164 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252128 Vib (Bot) 11 0.260892D+00 -0.583539 -1.343648 Vib (Bot) 12 0.250631D+00 -0.600966 -1.383775 Vib (V=0) 0.265744D+03 2.424464 5.582534 Vib (V=0) 1 0.367245D+01 0.564956 1.300859 Vib (V=0) 2 0.240877D+01 0.381796 0.879117 Vib (V=0) 3 0.212437D+01 0.327231 0.753477 Vib (V=0) 4 0.183896D+01 0.264572 0.609200 Vib (V=0) 5 0.180281D+01 0.255949 0.589345 Vib (V=0) 6 0.148265D+01 0.171039 0.393832 Vib (V=0) 7 0.138685D+01 0.142030 0.327035 Vib (V=0) 8 0.117847D+01 0.071318 0.164216 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031798 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645095D+06 5.809624 13.377153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001030 0.000000051 0.000001899 2 6 0.000003660 -0.000001938 0.000006170 3 6 -0.000001940 0.000000218 -0.000011525 4 6 -0.000002975 0.000002590 -0.000001277 5 6 0.000001583 0.000002031 -0.000000097 6 6 0.000002870 -0.000003953 0.000003325 7 1 0.000001802 -0.000001441 0.000000528 8 1 0.000000127 -0.000001389 -0.000000993 9 1 -0.000001159 -0.000000171 -0.000001925 10 1 -0.000000536 -0.000000783 0.000000193 11 1 0.000000451 -0.000000351 -0.000002455 12 1 0.000003161 -0.000000434 -0.000000058 13 1 -0.000003702 0.000000885 -0.000000795 14 1 0.000001383 0.000000180 -0.000001127 15 6 0.000007834 -0.000070575 0.000003122 16 6 0.000017589 -0.000010886 -0.000005986 17 6 -0.000022550 0.000010620 0.000011639 18 1 0.000000044 0.000007167 0.000001489 19 1 0.000004589 -0.000002584 0.000001986 20 1 -0.000008650 -0.000001534 -0.000003062 21 1 0.000003536 -0.000007848 0.000001156 22 8 0.000044714 0.000041531 -0.000000507 23 8 -0.000050803 0.000038616 -0.000001700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070575 RMS 0.000014558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044671 RMS 0.000005922 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 --- -0.03049 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28373 Eigenvalues --- 0.31353 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33664 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37096 0.37101 0.40583 Eigenvalues --- 0.42544 0.43452 0.44316 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56959 -0.56928 -0.17310 0.17305 0.15261 D82 D5 D11 D44 D17 1 -0.15247 0.12045 -0.12035 -0.11465 0.11462 Angle between quadratic step and forces= 79.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033170 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R2 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 2.61302 0.00001 0.00000 0.00004 0.00004 2.61306 R5 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34928 0.00000 0.00000 -0.00096 -0.00096 4.34832 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R12 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34728 0.00001 0.00000 0.00105 0.00105 4.34833 R17 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R18 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R19 2.68424 0.00004 0.00000 0.00016 0.00016 2.68440 R20 2.68457 -0.00004 0.00000 -0.00017 -0.00017 2.68440 R21 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R22 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R23 2.63213 0.00001 0.00000 -0.00001 -0.00001 2.63212 R24 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R25 2.63213 -0.00002 0.00000 -0.00001 -0.00001 2.63212 A1 2.06888 0.00000 0.00000 0.00005 0.00005 2.06893 A2 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09668 A4 2.06899 0.00000 0.00000 -0.00005 -0.00005 2.06893 A5 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A7 2.10620 0.00000 0.00000 -0.00013 -0.00013 2.10607 A8 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A9 1.69830 0.00000 0.00000 0.00020 0.00020 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64362 0.00000 0.00000 0.00031 0.00031 1.64394 A12 1.73645 0.00000 0.00000 -0.00019 -0.00019 1.73626 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.88603 0.00000 0.00000 -0.00006 -0.00006 1.88597 A15 1.92269 0.00000 0.00000 0.00005 0.00005 1.92274 A16 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A17 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A18 1.83821 0.00000 0.00000 0.00003 0.00003 1.83825 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A22 1.88592 0.00000 0.00000 0.00005 0.00005 1.88597 A23 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A24 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83825 A25 2.10595 0.00000 0.00000 0.00012 0.00012 2.10607 A26 2.07692 0.00000 0.00000 0.00003 0.00003 2.07695 A27 1.69868 0.00000 0.00000 -0.00019 -0.00019 1.69849 A28 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A29 1.64425 0.00000 0.00000 -0.00031 -0.00031 1.64394 A30 1.73607 0.00000 0.00000 0.00019 0.00019 1.73626 A31 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A32 1.91229 -0.00001 0.00000 -0.00009 -0.00009 1.91220 A33 1.91209 0.00000 0.00000 0.00011 0.00011 1.91220 A34 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A35 1.91800 -0.00001 0.00000 -0.00005 -0.00005 1.91795 A36 1.87259 0.00001 0.00000 0.00002 0.00002 1.87260 A37 1.86860 0.00000 0.00000 -0.00022 -0.00022 1.86838 A38 1.54630 0.00000 0.00000 -0.00025 -0.00025 1.54605 A39 1.78464 0.00001 0.00000 0.00019 0.00019 1.78483 A40 2.22073 0.00000 0.00000 0.00016 0.00016 2.22089 A41 1.90157 -0.00001 0.00000 -0.00001 -0.00001 1.90156 A42 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A43 1.86817 0.00000 0.00000 0.00021 0.00021 1.86838 A44 1.54578 0.00000 0.00000 0.00027 0.00027 1.54605 A45 1.78502 0.00000 0.00000 -0.00019 -0.00019 1.78483 A46 2.22105 0.00000 0.00000 -0.00016 -0.00016 2.22089 A47 1.90155 0.00001 0.00000 0.00001 0.00001 1.90156 A48 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A49 1.84728 -0.00001 0.00000 -0.00007 -0.00007 1.84721 A50 1.84717 0.00001 0.00000 0.00004 0.00004 1.84721 D1 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D2 2.89307 0.00000 0.00000 -0.00008 -0.00008 2.89299 D3 -2.89292 0.00000 0.00000 -0.00006 -0.00006 -2.89298 D4 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D5 0.58125 0.00000 0.00000 -0.00029 -0.00029 0.58096 D6 -2.98730 0.00000 0.00000 0.00006 0.00006 -2.98724 D7 -1.15251 0.00000 0.00000 0.00017 0.00017 -1.15234 D8 -2.81000 0.00000 0.00000 -0.00018 -0.00018 -2.81018 D9 -0.09537 0.00000 0.00000 0.00017 0.00017 -0.09520 D10 1.73942 0.00000 0.00000 0.00028 0.00028 1.73970 D11 -0.58068 0.00000 0.00000 -0.00029 -0.00029 -0.58096 D12 2.98717 0.00000 0.00000 0.00007 0.00007 2.98724 D13 1.15217 0.00000 0.00000 0.00018 0.00017 1.15234 D14 2.81033 0.00000 0.00000 -0.00015 -0.00015 2.81018 D15 0.09499 0.00000 0.00000 0.00021 0.00021 0.09520 D16 -1.74001 0.00000 0.00000 0.00031 0.00031 -1.73970 D17 0.54969 0.00000 0.00000 0.00078 0.00078 0.55047 D18 -1.55892 0.00000 0.00000 0.00083 0.00083 -1.55809 D19 2.72462 0.00000 0.00000 0.00080 0.00080 2.72542 D20 -3.00577 0.00000 0.00000 0.00043 0.00043 -3.00534 D21 1.16880 0.00000 0.00000 0.00048 0.00048 1.16928 D22 -0.83084 0.00000 0.00000 0.00045 0.00045 -0.83039 D23 -1.21381 0.00000 0.00000 0.00038 0.00038 -1.21343 D24 2.96076 0.00000 0.00000 0.00043 0.00043 2.96119 D25 0.96112 0.00000 0.00000 0.00040 0.00040 0.96152 D26 -0.99664 0.00000 0.00000 0.00013 0.00013 -0.99651 D27 3.03971 0.00000 0.00000 0.00016 0.00016 3.03986 D28 1.00131 0.00000 0.00000 0.00014 0.00014 1.00145 D29 1.12697 0.00000 0.00000 0.00009 0.00009 1.12706 D30 -1.11987 0.00000 0.00000 0.00012 0.00012 -1.11975 D31 3.12492 0.00000 0.00000 0.00010 0.00010 3.12501 D32 -3.11079 0.00000 0.00000 0.00013 0.00013 -3.11066 D33 0.92555 0.00000 0.00000 0.00016 0.00016 0.92572 D34 -1.11284 0.00000 0.00000 0.00014 0.00014 -1.11270 D35 0.00096 0.00000 0.00000 -0.00096 -0.00096 0.00001 D36 -2.09628 0.00000 0.00000 -0.00103 -0.00103 -2.09731 D37 2.16833 0.00000 0.00000 -0.00100 -0.00100 2.16732 D38 2.09836 0.00000 0.00000 -0.00104 -0.00104 2.09732 D39 0.00112 0.00000 0.00000 -0.00111 -0.00111 0.00001 D40 -2.01746 0.00000 0.00000 -0.00108 -0.00108 -2.01854 D41 -2.16631 0.00000 0.00000 -0.00101 -0.00101 -2.16731 D42 2.01964 0.00000 0.00000 -0.00108 -0.00108 2.01856 D43 0.00106 0.00000 0.00000 -0.00105 -0.00105 0.00001 D44 -0.55127 0.00000 0.00000 0.00079 0.00079 -0.55048 D45 3.00490 0.00000 0.00000 0.00044 0.00044 3.00534 D46 1.21303 0.00000 0.00000 0.00039 0.00039 1.21342 D47 1.55725 0.00000 0.00000 0.00083 0.00083 1.55808 D48 -1.16977 0.00000 0.00000 0.00048 0.00048 -1.16929 D49 -2.96164 0.00000 0.00000 0.00043 0.00043 -2.96120 D50 -2.72623 0.00000 0.00000 0.00081 0.00081 -2.72543 D51 0.82993 0.00000 0.00000 0.00046 0.00046 0.83039 D52 -0.96194 0.00000 0.00000 0.00041 0.00041 -0.96153 D53 0.99638 0.00000 0.00000 0.00013 0.00013 0.99651 D54 -3.04003 0.00000 0.00000 0.00016 0.00016 -3.03987 D55 -1.00159 0.00000 0.00000 0.00014 0.00014 -1.00145 D56 -1.12716 0.00000 0.00000 0.00010 0.00010 -1.12706 D57 1.11962 0.00000 0.00000 0.00013 0.00013 1.11975 D58 -3.12513 0.00000 0.00000 0.00011 0.00011 -3.12502 D59 3.11050 0.00000 0.00000 0.00015 0.00015 3.11065 D60 -0.92591 0.00000 0.00000 0.00018 0.00018 -0.92572 D61 1.11253 0.00000 0.00000 0.00016 0.00016 1.11270 D62 2.37590 0.00001 0.00000 0.00013 0.00013 2.37604 D63 -1.78334 0.00001 0.00000 0.00009 0.00009 -1.78325 D64 0.30140 0.00000 0.00000 0.00004 0.00004 0.30144 D65 -2.37605 0.00000 0.00000 0.00001 0.00001 -2.37604 D66 1.78328 0.00000 0.00000 -0.00004 -0.00004 1.78325 D67 -0.30141 0.00000 0.00000 -0.00003 -0.00003 -0.30144 D68 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D69 1.77257 0.00000 0.00000 0.00028 0.00028 1.77285 D70 -1.91788 0.00000 0.00000 -0.00006 -0.00006 -1.91794 D71 -1.77311 0.00000 0.00000 0.00026 0.00026 -1.77285 D72 -0.00071 0.00000 0.00000 0.00072 0.00072 0.00000 D73 2.59202 0.00000 0.00000 0.00037 0.00037 2.59240 D74 1.91801 0.00001 0.00000 -0.00007 -0.00007 1.91794 D75 -2.59278 0.00001 0.00000 0.00039 0.00039 -2.59239 D76 -0.00004 0.00001 0.00000 0.00004 0.00004 0.00000 D77 2.16082 0.00000 0.00000 -0.00016 -0.00016 2.16065 D78 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D79 -2.47140 0.00000 0.00000 -0.00034 -0.00034 -2.47174 D80 -2.16046 0.00000 0.00000 -0.00019 -0.00019 -2.16065 D81 -0.18713 0.00000 0.00000 -0.00004 -0.00004 -0.18717 D82 2.47213 0.00000 0.00000 -0.00039 -0.00039 2.47174 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001522 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-2.999834D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3827 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3015 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3005 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4204 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4206 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5382 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7617 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1329 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5441 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7626 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1292 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6762 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0012 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3052 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9484 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.1728 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.4911 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8255 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0615 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.1622 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1846 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9635 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3218 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8248 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.184 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9625 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0551 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.1674 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3253 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.662 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.999 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3274 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9494 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.2084 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4697 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.583 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5663 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5549 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.89 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8934 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2913 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.0628 -DE/DX = 0.0 ! ! A38 A(6,16,19) 88.5963 -DE/DX = 0.0 ! ! A39 A(6,16,23) 102.2526 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2382 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9518 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4606 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0384 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5669 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.2743 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2568 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9505 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4631 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8413 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8353 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0026 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7605 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7523 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0108 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.3034 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1595 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.034 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0012 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4642 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6613 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2702 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1522 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 66.0144 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0203 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4427 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -99.695 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.4951 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -89.3197 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 156.1094 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2181 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 66.9671 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -47.6038 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -69.546 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 169.6391 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 55.0683 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -57.1032 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 174.1624 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 57.3708 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 64.5704 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -64.164 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 179.0445 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -178.2352 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 53.0304 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -63.7612 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.055 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.1081 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 124.2359 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.2272 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0641 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -115.5919 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -124.1202 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 115.7167 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0607 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5852 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.168 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 69.5015 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 89.224 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -67.0228 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -169.6893 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -156.2017 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 47.5514 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -55.1151 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 57.0884 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) -174.1809 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -57.3869 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -64.5814 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 64.1493 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -179.0567 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 178.2187 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -53.0505 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 63.7434 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1293 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1777 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2688 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1375 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1747 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2697 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0103 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 101.5609 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -109.8862 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -101.5915 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0409 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.512 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 109.894 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5553 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0025 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 123.8056 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.724 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6008 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -123.7855 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7217 -DE/DX = 0.0 ! ! 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"MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 9 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:46:19 2018.