Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9280. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.c hk 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 0.99099 -1.35672 0.29089 C 0.60051 -0.70408 1.4524 C 0.60016 0.70377 1.45246 C 0.99054 1.3567 0.291 C 2.08128 0.77147 -0.57402 C 2.08121 -0.77108 -0.57444 H 0.83692 -2.43014 0.18884 H 0.1389 -1.24967 2.27014 H 0.13818 1.24911 2.27015 H 0.83622 2.43013 0.18918 H 2.01909 1.15758 -1.60824 H 3.05485 -1.13684 -0.18303 H 2.01839 -1.1565 -1.60888 H 3.05477 1.13688 -0.1819 C -0.62261 0.69978 -0.95559 O -1.74957 1.1642 -0.24382 C -2.4042 -0.00013 0.3281 C -0.62247 -0.69964 -0.95564 H -0.29545 1.41431 -1.68651 H -2.23779 -0.00024 1.41327 H -3.44978 -0.00021 -0.00432 H -0.29519 -1.4143 -1.68634 O -1.74938 -1.16426 -0.24409 Add virtual bond connecting atoms C15 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C18 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5101 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.1422 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4079 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.086 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5101 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.1419 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5426 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4115 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0732 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.453 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(17,23) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0108 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1233 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 97.5159 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 115.5074 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 95.242 calculate D2E/DX2 analytically ! ! A6 A(7,1,18) 98.1188 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.0461 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.8861 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.1481 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.0452 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.1509 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.8847 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0012 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.1198 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 97.5199 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 115.512 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 95.2636 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 98.1141 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8089 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.0896 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 107.648 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.4228 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.2054 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3373 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8112 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 107.6417 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 111.0946 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.2074 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 110.4159 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 105.3414 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 101.9416 calculate D2E/DX2 analytically ! ! A32 A(4,15,18) 107.8572 calculate D2E/DX2 analytically ! ! A33 A(4,15,19) 87.8562 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 109.2155 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5769 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 131.7379 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 107.1301 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 108.7141 calculate D2E/DX2 analytically ! ! A39 A(16,17,21) 108.0687 calculate D2E/DX2 analytically ! ! A40 A(16,17,23) 106.4959 calculate D2E/DX2 analytically ! ! A41 A(20,17,21) 116.3553 calculate D2E/DX2 analytically ! ! A42 A(20,17,23) 108.7138 calculate D2E/DX2 analytically ! ! A43 A(21,17,23) 108.0654 calculate D2E/DX2 analytically ! ! A44 A(1,18,15) 107.866 calculate D2E/DX2 analytically ! ! A45 A(1,18,22) 87.8366 calculate D2E/DX2 analytically ! ! A46 A(1,18,23) 101.9486 calculate D2E/DX2 analytically ! ! A47 A(15,18,22) 131.7559 calculate D2E/DX2 analytically ! ! A48 A(15,18,23) 109.2135 calculate D2E/DX2 analytically ! ! A49 A(22,18,23) 111.563 calculate D2E/DX2 analytically ! ! A50 A(17,23,18) 107.1335 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.4228 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -155.5371 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.0599 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0199 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -65.1 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,8) 103.94 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -33.6827 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 86.8662 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -158.2837 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 169.7182 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -69.7329 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 45.1172 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 68.128 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,12) -171.3231 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,13) -56.473 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,15) 57.2645 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,22) -169.2617 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,23) -57.6733 calculate D2E/DX2 analytically ! ! D19 D(6,1,18,15) -63.982 calculate D2E/DX2 analytically ! ! D20 D(6,1,18,22) 69.4918 calculate D2E/DX2 analytically ! ! D21 D(6,1,18,23) -178.9198 calculate D2E/DX2 analytically ! ! D22 D(7,1,18,15) 179.2805 calculate D2E/DX2 analytically ! ! D23 D(7,1,18,22) -47.2456 calculate D2E/DX2 analytically ! ! D24 D(7,1,18,23) 64.3428 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0102 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 169.1158 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -169.1341 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) -0.0081 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -35.4244 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 169.08 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,15) 65.1241 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 155.533 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0374 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,15) -103.9185 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 33.7325 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 158.3371 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -86.8166 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -169.6908 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -45.0862 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 69.76 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,6) -68.0941 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,11) 56.5105 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,14) 171.3568 calculate D2E/DX2 analytically ! ! D44 D(3,4,15,16) 57.6735 calculate D2E/DX2 analytically ! ! D45 D(3,4,15,18) -57.2599 calculate D2E/DX2 analytically ! ! D46 D(3,4,15,19) 169.28 calculate D2E/DX2 analytically ! ! D47 D(5,4,15,16) 178.9154 calculate D2E/DX2 analytically ! ! D48 D(5,4,15,18) 63.982 calculate D2E/DX2 analytically ! ! D49 D(5,4,15,19) -69.4781 calculate D2E/DX2 analytically ! ! D50 D(10,4,15,16) -64.3389 calculate D2E/DX2 analytically ! ! D51 D(10,4,15,18) -179.2723 calculate D2E/DX2 analytically ! ! D52 D(10,4,15,19) 47.2676 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -0.0352 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -119.6842 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,13) 124.9361 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -125.0036 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 115.3474 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,13) -0.0323 calculate D2E/DX2 analytically ! ! D59 D(14,5,6,1) 119.6189 calculate D2E/DX2 analytically ! ! D60 D(14,5,6,12) -0.0301 calculate D2E/DX2 analytically ! ! D61 D(14,5,6,13) -115.4098 calculate D2E/DX2 analytically ! ! D62 D(4,15,16,17) -108.3956 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,17) 5.5352 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,17) 159.1674 calculate D2E/DX2 analytically ! ! D65 D(4,15,18,1) -0.0035 calculate D2E/DX2 analytically ! ! D66 D(4,15,18,22) -103.5709 calculate D2E/DX2 analytically ! ! D67 D(4,15,18,23) 110.0374 calculate D2E/DX2 analytically ! ! D68 D(16,15,18,1) -110.0328 calculate D2E/DX2 analytically ! ! D69 D(16,15,18,22) 146.3998 calculate D2E/DX2 analytically ! ! D70 D(16,15,18,23) 0.008 calculate D2E/DX2 analytically ! ! D71 D(19,15,18,1) 103.5736 calculate D2E/DX2 analytically ! ! D72 D(19,15,18,22) 0.0062 calculate D2E/DX2 analytically ! ! D73 D(19,15,18,23) -146.3855 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,20) 108.2122 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -124.6634 calculate D2E/DX2 analytically ! ! D76 D(15,16,17,23) -8.7634 calculate D2E/DX2 analytically ! ! D77 D(16,17,23,18) 8.7686 calculate D2E/DX2 analytically ! ! D78 D(20,17,23,18) -108.2071 calculate D2E/DX2 analytically ! ! D79 D(21,17,23,18) 124.6708 calculate D2E/DX2 analytically ! ! D80 D(1,18,23,17) 108.3955 calculate D2E/DX2 analytically ! ! D81 D(15,18,23,17) -5.5479 calculate D2E/DX2 analytically ! ! D82 D(22,18,23,17) -159.1894 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990990 -1.356716 0.290894 2 6 0 0.600509 -0.704084 1.452403 3 6 0 0.600156 0.703772 1.452459 4 6 0 0.990539 1.356704 0.291003 5 6 0 2.081283 0.771471 -0.574024 6 6 0 2.081208 -0.771082 -0.574443 7 1 0 0.836917 -2.430135 0.188844 8 1 0 0.138900 -1.249674 2.270144 9 1 0 0.138175 1.249106 2.270147 10 1 0 0.836219 2.430134 0.189183 11 1 0 2.019085 1.157580 -1.608237 12 1 0 3.054855 -1.136839 -0.183031 13 1 0 2.018387 -1.156498 -1.608881 14 1 0 3.054770 1.136882 -0.181897 15 6 0 -0.622606 0.699775 -0.955593 16 8 0 -1.749565 1.164195 -0.243823 17 6 0 -2.404204 -0.000128 0.328097 18 6 0 -0.622465 -0.699642 -0.955639 19 1 0 -0.295449 1.414311 -1.686512 20 1 0 -2.237794 -0.000236 1.413269 21 1 0 -3.449783 -0.000205 -0.004323 22 1 0 -0.295186 -1.414295 -1.686343 23 8 0 -1.749379 -1.164263 -0.244090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388347 0.000000 3 C 2.397414 1.407856 0.000000 4 C 2.713420 2.397461 1.388416 0.000000 5 C 2.542833 2.911419 2.510967 1.510130 0.000000 6 C 1.510083 2.510988 2.911536 2.542839 1.542553 7 H 1.089211 2.152144 3.387352 3.791330 3.518621 8 H 2.157532 1.086026 2.167329 3.381641 3.993391 9 H 3.381574 2.167351 1.086015 2.157571 3.477515 10 H 3.791376 3.387419 2.152189 1.089235 2.209939 11 H 3.314417 3.853008 3.403992 2.169025 1.105688 12 H 2.128964 2.980895 3.476812 3.271676 2.177697 13 H 2.169050 3.403897 3.852763 3.313943 2.189052 14 H 3.271200 3.476131 2.980576 2.129086 1.111290 15 C 2.895959 3.043891 2.700718 2.141914 2.731621 16 O 3.761855 3.448260 2.934374 2.798440 3.865056 17 C 3.656372 3.284497 3.284181 3.656043 4.639912 18 C 2.142155 2.700806 3.043568 2.895593 3.101622 19 H 3.639183 3.891417 3.340676 2.359587 2.701801 20 H 3.677609 2.924534 2.924230 3.677350 4.816564 21 H 4.652713 4.361463 4.361170 4.652406 5.613620 22 H 2.359455 3.340418 3.891005 3.638876 3.415030 23 O 2.798726 2.934591 3.447919 3.761482 4.304636 6 7 8 9 10 6 C 0.000000 7 H 2.209824 0.000000 8 H 3.477540 2.492494 0.000000 9 H 3.993523 4.284493 2.498780 0.000000 10 H 3.518651 4.860269 4.284582 2.492489 0.000000 11 H 2.189138 4.183147 4.936781 4.311387 2.499857 12 H 1.111292 2.594254 3.812295 4.496425 4.217130 13 H 1.105692 2.499968 4.311379 4.936495 4.182641 14 H 2.177669 4.216626 4.495604 3.812039 2.594642 15 C 3.101501 3.638170 3.845208 3.359457 2.536301 16 O 4.304582 4.449303 3.963974 3.144967 2.911421 17 C 4.639814 4.053294 3.435155 3.434506 4.052877 18 C 2.731348 2.536581 3.359745 3.844722 3.637839 19 H 3.414841 4.424814 4.789635 3.983776 2.414705 20 H 4.816532 4.105785 2.818511 2.817858 4.105440 21 H 5.613479 4.931295 4.428659 4.428028 4.930903 22 H 2.701350 2.414522 3.983632 4.789083 4.424625 23 O 3.864857 2.911836 3.145515 3.963407 4.448902 11 12 13 14 15 11 H 0.000000 12 H 2.892817 0.000000 13 H 2.314078 1.762867 0.000000 14 H 1.762815 2.273721 2.893089 0.000000 15 C 2.759359 4.182550 3.293536 3.783221 0.000000 16 O 4.008041 5.327373 4.631032 4.804812 1.411502 17 C 4.965397 5.599526 4.964714 5.599400 2.304738 18 C 3.294381 3.782955 2.758540 4.182530 1.399417 19 H 2.330044 4.471393 3.459613 3.683042 1.073236 20 H 5.347060 5.643773 5.346532 5.643476 2.951331 21 H 5.815628 6.605618 5.814852 6.605582 3.063954 22 H 3.460707 3.682350 2.329180 4.471473 2.260640 23 O 4.631757 4.804700 4.007340 5.327193 2.291395 16 17 18 19 20 16 O 0.000000 17 C 1.453029 0.000000 18 C 2.291490 2.304754 0.000000 19 H 2.063580 3.241317 2.260511 0.000000 20 H 2.083320 1.097857 2.951302 3.922026 0.000000 21 H 2.074591 1.097150 3.063975 3.844534 1.865070 22 H 3.293128 3.241264 1.073205 2.828606 3.921847 23 O 2.328458 1.453067 1.411421 3.292953 2.083350 21 22 23 21 H 0.000000 22 H 3.844519 0.000000 23 O 2.074583 2.063319 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 0.990990 -1.356716 0.290894 2 6 0 0.600509 -0.704084 1.452403 3 6 0 0.600156 0.703772 1.452459 4 6 0 0.990539 1.356704 0.291003 5 6 0 2.081283 0.771470 -0.574024 6 6 0 2.081208 -0.771083 -0.574443 7 1 0 0.836916 -2.430135 0.188844 8 1 0 0.138900 -1.249674 2.270144 9 1 0 0.138175 1.249106 2.270147 10 1 0 0.836220 2.430134 0.189183 11 1 0 2.019085 1.157579 -1.608237 12 1 0 3.054855 -1.136840 -0.183031 13 1 0 2.018387 -1.156499 -1.608881 14 1 0 3.054770 1.136881 -0.181897 15 6 0 -0.622606 0.699775 -0.955593 16 8 0 -1.749565 1.164195 -0.243823 17 6 0 -2.404204 -0.000127 0.328097 18 6 0 -0.622465 -0.699642 -0.955639 19 1 0 -0.295449 1.414311 -1.686512 20 1 0 -2.237794 -0.000236 1.413269 21 1 0 -3.449783 -0.000204 -0.004323 22 1 0 -0.295186 -1.414295 -1.686343 23 8 0 -1.749379 -1.164263 -0.244090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534958 1.0812912 0.9941345 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.872698981105 -2.563822299507 0.549709970654 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 1.872698981105 -2.563822299507 0.549709970654 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 1.872698981105 -2.563822299507 0.549709970654 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.872698981105 -2.563822299507 0.549709970654 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134797132688 -1.330526373450 2.744643881536 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 1.134797132688 -1.330526373450 2.744643881536 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 1.134797132688 -1.330526373450 2.744643881536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134797132688 -1.330526373450 2.744643881536 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.134130710145 1.329935901253 2.744749706200 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 1.134130710145 1.329935901253 2.744749706200 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 1.134130710145 1.329935901253 2.744749706200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.134130710145 1.329935901253 2.744749706200 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.871847968897 2.563798384196 0.549915950803 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 1.871847968897 2.563798384196 0.549915950803 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 1.871847968897 2.563798384196 0.549915950803 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.871847968897 2.563798384196 0.549915950803 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.933055139461 1.457867786073 -1.084748176749 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 3.933055139461 1.457867786073 -1.084748176749 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 3.933055139461 1.457867786073 -1.084748176749 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.933055139461 1.457867786073 -1.084748176749 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.932912696956 -1.457134929354 -1.085539971999 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 3.932912696956 -1.457134929354 -1.085539971999 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 3.932912696956 -1.457134929354 -1.085539971999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.932912696956 -1.457134929354 -1.085539971999 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.581542710445 -4.592290164123 0.356863418793 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.581542710445 -4.592290164123 0.356863418793 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.262482290014 -2.361541840912 4.289950419168 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 0.262482290014 -2.361541840912 4.289950419168 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.261113393629 2.360468025755 4.289956088347 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 0.261113393629 2.360468025755 4.289956088347 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.580225928263 4.592287178354 0.357504035952 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 1.580225928263 4.592287178354 0.357504035952 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.815518131927 2.187508082266 -3.039127509819 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 3.815518131927 2.187508082266 -3.039127509819 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.772838707991 -2.148315940608 -0.345878486874 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 5.772838707991 -2.148315940608 -0.345878486874 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.814198033404 -2.185465587547 -3.040344493449 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 3.814198033404 -2.185465587547 -3.040344493449 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.772679132297 2.148394052022 -0.343735537439 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 5.772679132297 2.148394052022 -0.343735537439 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.176554597402 1.322383231121 -1.805809087548 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 -1.176554597402 1.322383231121 -1.805809087548 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 -1.176554597402 1.322383231121 -1.805809087548 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.176554597402 1.322383231121 -1.805809087548 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.306198255715 2.200010362693 -0.460758717944 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 O16 Shell 46 SP 3 bf 123 - 126 -3.306198255715 2.200010362693 -0.460758717944 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 O16 Shell 47 SP 1 bf 127 - 130 -3.306198255715 2.200010362693 -0.460758717944 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.306198255715 2.200010362693 -0.460758717944 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.543287219829 -0.000240934920 0.620013451976 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 -4.543287219829 -0.000240934920 0.620013451976 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 -4.543287219829 -0.000240934920 0.620013451976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.543287219829 -0.000240934920 0.620013451976 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.176288792898 -1.322131644648 -1.805896014950 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 C18 Shell 54 SP 3 bf 153 - 156 -1.176288792898 -1.322131644648 -1.805896014950 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 C18 Shell 55 SP 1 bf 157 - 160 -1.176288792898 -1.322131644648 -1.805896014950 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.176288792898 -1.322131644648 -1.805896014950 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.558317134652 2.672660431981 -3.187045822871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.558317134652 2.672660431981 -3.187045822871 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -4.228817894105 -0.000445102266 2.670691339052 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -4.228817894105 -0.000445102266 2.670691339052 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -6.519145180161 -0.000385960514 -0.008169309118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -6.519145180161 -0.000385960514 -0.008169309118 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 -0.557821444201 -2.672630245978 -3.186726459154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 -0.557821444201 -2.672630245978 -3.186726459154 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305847842983 -2.200137569320 -0.461263274821 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 -3.305847842983 -2.200137569320 -0.461263274821 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 -3.305847842983 -2.200137569320 -0.461263274821 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305847842983 -2.200137569320 -0.461263274821 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 658.5892209482 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) = -500.485135114 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= 1.28D-01 1.76D-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= 1.69D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.46D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.00D-10 2.29D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-13 4.87D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.91D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -19.16391 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18715 -10.18714 -10.18684 -10.18668 -10.16896 Alpha occ. eigenvalues -- -10.16845 -1.08230 -0.99339 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73814 -0.73394 -0.63859 -0.60825 -0.60506 Alpha occ. eigenvalues -- -0.58894 -0.52806 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45585 -0.44310 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38373 -0.36043 -0.35579 -0.34230 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31943 -0.27337 -0.19886 Alpha occ. eigenvalues -- -0.18685 Alpha virt. eigenvalues -- 0.00591 0.01912 0.07807 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12970 0.13652 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17115 0.17747 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20490 0.24265 0.24354 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31325 0.32773 0.36080 0.43475 Alpha virt. eigenvalues -- 0.46754 0.47748 0.49763 0.50621 0.52493 Alpha virt. eigenvalues -- 0.53578 0.53750 0.56729 0.56856 0.57740 Alpha virt. eigenvalues -- 0.58339 0.60444 0.64144 0.65227 0.65945 Alpha virt. eigenvalues -- 0.68823 0.70223 0.72661 0.74488 0.77437 Alpha virt. eigenvalues -- 0.77591 0.80105 0.81623 0.83722 0.83795 Alpha virt. eigenvalues -- 0.84856 0.84880 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88424 0.89238 0.89329 0.90779 0.93823 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96256 0.98256 1.02981 Alpha virt. eigenvalues -- 1.06451 1.08623 1.12202 1.14495 1.14726 Alpha virt. eigenvalues -- 1.19643 1.22463 1.23168 1.24548 1.29743 Alpha virt. eigenvalues -- 1.34483 1.37467 1.43122 1.44006 1.46360 Alpha virt. eigenvalues -- 1.47629 1.48045 1.54393 1.58061 1.63311 Alpha virt. eigenvalues -- 1.65296 1.65738 1.71049 1.72678 1.75622 Alpha virt. eigenvalues -- 1.76378 1.78704 1.85415 1.86716 1.89049 Alpha virt. eigenvalues -- 1.90425 1.93705 1.97113 1.98516 1.99433 Alpha virt. eigenvalues -- 2.01700 2.02778 2.02910 2.07052 2.09493 Alpha virt. eigenvalues -- 2.12028 2.15206 2.17231 2.19868 2.24162 Alpha virt. eigenvalues -- 2.24892 2.28816 2.29749 2.31930 2.32804 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41059 2.44802 2.45849 Alpha virt. eigenvalues -- 2.46216 2.51496 2.54838 2.59467 2.63287 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69540 2.70086 2.73519 Alpha virt. eigenvalues -- 2.75548 2.83973 2.85324 2.86962 2.93932 Alpha virt. eigenvalues -- 3.12531 3.13303 4.01595 4.11844 4.15135 Alpha virt. eigenvalues -- 4.24726 4.28716 4.39003 4.42124 4.46469 Alpha virt. eigenvalues -- 4.52186 4.64572 4.89249 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16391 -10.28646 -10.24268 -10.24214 1 1 C 1S 0.00001 -0.00001 0.00005 -0.00006 -0.00019 2 2S 0.00007 -0.00007 0.00017 -0.00047 -0.00102 3 2PX 0.00003 -0.00006 -0.00002 0.00005 -0.00003 4 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 5 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 6 3S -0.00075 0.00058 -0.00123 0.00196 0.00439 7 3PX -0.00007 0.00025 0.00029 -0.00109 -0.00155 8 3PY -0.00032 0.00018 -0.00060 0.00029 0.00116 9 3PZ 0.00011 -0.00032 -0.00042 -0.00013 0.00011 10 4XX -0.00004 0.00003 0.00004 -0.00004 -0.00007 11 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 12 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 13 4XY -0.00001 0.00002 0.00003 -0.00010 -0.00017 14 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 15 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 16 2 C 1S -0.00003 0.00001 -0.00006 -0.00014 -0.00016 17 2S -0.00008 0.00001 -0.00013 -0.00023 -0.00048 18 2PX 0.00004 -0.00004 0.00009 0.00004 0.00000 19 2PY 0.00001 -0.00002 -0.00002 -0.00005 0.00003 20 2PZ 0.00002 -0.00003 -0.00001 0.00015 0.00016 21 3S 0.00091 -0.00014 0.00131 -0.00006 0.00143 22 3PX -0.00006 0.00002 -0.00006 -0.00006 -0.00033 23 3PY 0.00027 -0.00007 -0.00025 0.00029 0.00162 24 3PZ -0.00029 0.00008 -0.00036 -0.00016 0.00003 25 4XX -0.00007 0.00004 -0.00011 -0.00013 -0.00018 26 4YY -0.00005 0.00004 -0.00006 -0.00012 -0.00015 27 4ZZ -0.00003 0.00002 -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 -0.00002 31 3 C 1S 0.00003 0.00000 -0.00006 -0.00014 0.00016 32 2S 0.00008 -0.00002 -0.00013 -0.00024 0.00048 33 2PX -0.00006 -0.00002 0.00009 0.00004 0.00000 34 2PY 0.00002 0.00002 0.00002 0.00005 0.00004 35 2PZ -0.00003 -0.00002 -0.00001 0.00016 -0.00016 36 3S -0.00090 0.00022 0.00131 -0.00003 -0.00143 37 3PX 0.00006 -0.00001 -0.00006 -0.00006 0.00032 38 3PY 0.00028 -0.00004 0.00025 -0.00032 0.00161 39 3PZ 0.00030 -0.00004 -0.00036 -0.00015 -0.00004 40 4XX 0.00008 0.00001 -0.00011 -0.00014 0.00018 41 4YY 0.00006 0.00002 -0.00006 -0.00013 0.00015 42 4ZZ 0.00004 0.00001 -0.00004 -0.00011 0.00011 43 4XY -0.00002 0.00001 -0.00002 0.00006 -0.00008 44 4XZ 0.00002 0.00001 -0.00002 0.00006 -0.00005 45 4YZ -0.00001 0.00000 -0.00001 -0.00004 -0.00003 46 4 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 47 2S -0.00010 -0.00004 0.00017 -0.00049 0.00101 48 2PX -0.00005 -0.00004 -0.00002 0.00004 0.00003 49 2PY -0.00001 0.00000 -0.00004 0.00005 -0.00009 50 2PZ 0.00002 0.00001 0.00000 -0.00005 0.00014 51 3S 0.00091 0.00024 -0.00123 0.00206 -0.00435 52 3PX 0.00016 0.00020 0.00029 -0.00112 0.00153 53 3PY -0.00036 -0.00005 0.00060 -0.00032 0.00116 54 3PZ -0.00023 -0.00025 -0.00042 -0.00013 -0.00011 55 4XX 0.00004 0.00001 0.00004 -0.00004 0.00007 56 4YY 0.00001 0.00000 0.00004 -0.00019 0.00026 57 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 58 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 59 4XZ -0.00001 0.00000 0.00003 0.00010 -0.00014 60 4YZ 0.00002 0.00002 0.00001 0.00001 -0.00004 61 5 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00004 62 2S 0.00013 0.00005 -0.00005 -0.00012 0.00011 63 2PX -0.00001 0.00000 0.00001 0.00014 -0.00013 64 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 65 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 66 3S -0.00096 -0.00030 0.00014 0.00027 0.00031 67 3PX 0.00050 0.00013 -0.00022 -0.00037 0.00039 68 3PY 0.00011 -0.00010 -0.00017 0.00005 -0.00019 69 3PZ -0.00011 -0.00006 0.00008 -0.00036 0.00052 70 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 71 4YY 0.00002 0.00002 -0.00003 -0.00006 0.00005 72 4ZZ 0.00002 0.00002 -0.00001 -0.00003 0.00003 73 4XY 0.00000 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 0.00003 -0.00006 76 6 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 77 2S -0.00010 0.00010 -0.00005 -0.00012 -0.00011 78 2PX 0.00001 0.00000 0.00001 0.00013 0.00014 79 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 80 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00001 81 3S 0.00077 -0.00065 0.00014 0.00028 -0.00031 82 3PX -0.00041 0.00031 -0.00023 -0.00036 -0.00040 83 3PY 0.00014 0.00005 0.00017 -0.00004 -0.00019 84 3PZ 0.00008 -0.00010 0.00008 -0.00034 -0.00053 85 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 86 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 87 4ZZ -0.00001 0.00002 -0.00001 -0.00003 -0.00003 88 4XY 0.00000 -0.00001 -0.00001 0.00003 -0.00001 89 4XZ -0.00002 0.00002 -0.00002 0.00002 0.00001 90 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 91 7 H 1S -0.00001 0.00001 0.00001 -0.00010 -0.00014 92 2S -0.00005 0.00001 -0.00016 -0.00016 -0.00019 93 8 H 1S -0.00003 0.00002 -0.00003 0.00008 0.00000 94 2S 0.00003 -0.00001 -0.00023 -0.00002 0.00006 95 9 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 96 2S -0.00003 0.00000 -0.00023 -0.00002 -0.00006 97 10 H 1S 0.00001 0.00001 0.00001 -0.00011 0.00014 98 2S 0.00005 -0.00001 -0.00016 -0.00016 0.00019 99 11 H 1S 0.00007 0.00002 -0.00002 -0.00005 0.00005 100 2S -0.00003 -0.00001 0.00006 -0.00037 0.00026 101 12 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 102 2S 0.00009 -0.00005 0.00008 0.00038 0.00043 103 13 H 1S -0.00005 0.00005 -0.00002 -0.00005 -0.00005 104 2S 0.00002 -0.00002 0.00006 -0.00036 -0.00027 105 14 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 106 2S -0.00010 -0.00001 0.00008 0.00039 -0.00042 107 15 C 1S 0.00001 0.00000 -0.00015 0.70955 -0.69490 108 2S 0.00017 0.00019 -0.00042 0.03508 -0.03544 109 2PX -0.00025 -0.00012 -0.00001 -0.00032 0.00027 110 2PY 0.00012 0.00010 0.00014 0.00022 0.00013 111 2PZ 0.00016 0.00007 0.00000 0.00054 -0.00062 112 3S -0.00182 -0.00104 0.00097 -0.00829 0.02092 113 3PX 0.00118 0.00024 -0.00072 -0.00014 -0.00040 114 3PY -0.00060 -0.00043 -0.00052 -0.00072 -0.00507 115 3PZ -0.00082 -0.00009 0.00075 -0.00108 0.00365 116 4XX 0.00013 0.00004 0.00007 -0.00640 0.00598 117 4YY 0.00014 -0.00003 -0.00004 -0.00643 0.00565 118 4ZZ 0.00006 0.00000 -0.00006 -0.00639 0.00594 119 4XY -0.00007 -0.00007 0.00004 -0.00007 -0.00005 120 4XZ -0.00007 -0.00003 -0.00015 -0.00017 0.00015 121 4YZ 0.00004 0.00006 0.00001 -0.00011 0.00003 122 16 O 1S 0.82658 0.54978 -0.00008 -0.00004 0.00015 123 2S 0.02139 0.01430 -0.00008 0.00001 0.00046 124 2PX 0.00020 0.00013 0.00008 -0.00008 0.00005 125 2PY -0.00072 -0.00046 0.00000 -0.00003 -0.00004 126 2PZ -0.00008 -0.00004 -0.00006 0.00007 -0.00001 127 3S 0.01092 0.00709 0.00171 0.00051 -0.00428 128 3PX 0.00037 0.00012 -0.00059 0.00046 -0.00079 129 3PY -0.00026 -0.00030 0.00011 0.00059 0.00051 130 3PZ -0.00013 -0.00007 0.00043 -0.00024 0.00001 131 4XX -0.00683 -0.00452 -0.00019 -0.00020 0.00042 132 4YY -0.00686 -0.00461 -0.00051 -0.00005 0.00042 133 4ZZ -0.00683 -0.00451 -0.00007 -0.00009 0.00036 134 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00015 135 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00033 136 4YZ 0.00001 0.00001 0.00018 -0.00005 0.00012 137 17 C 1S 0.00000 0.00002 0.99308 0.00003 0.00000 138 2S 0.00005 0.00027 0.04856 -0.00063 -0.00001 139 2PX 0.00004 0.00018 0.00075 0.00005 0.00000 140 2PY 0.00039 -0.00008 0.00000 0.00000 0.00012 141 2PZ -0.00004 -0.00018 -0.00055 -0.00008 0.00000 142 3S -0.00054 -0.00268 -0.01419 0.00283 0.00003 143 3PX -0.00011 -0.00056 -0.00099 0.00136 0.00001 144 3PY -0.00106 0.00021 0.00000 0.00000 0.00018 145 3PZ 0.00012 0.00058 0.00022 -0.00066 -0.00001 146 4XX 0.00003 0.00013 -0.00869 0.00008 0.00000 147 4YY 0.00009 0.00042 -0.00878 -0.00001 0.00000 148 4ZZ 0.00002 0.00012 -0.00871 -0.00005 0.00000 149 4XY 0.00017 -0.00003 0.00000 0.00000 0.00000 150 4XZ -0.00002 -0.00011 0.00003 -0.00022 0.00000 151 4YZ -0.00017 0.00003 0.00000 0.00000 0.00002 152 18 C 1S -0.00001 0.00000 -0.00015 0.69453 0.70991 153 2S -0.00008 0.00024 -0.00042 0.03431 0.03618 154 2PX 0.00019 -0.00020 -0.00001 -0.00032 -0.00028 155 2PY 0.00007 -0.00014 -0.00014 -0.00022 0.00013 156 2PZ -0.00012 0.00013 0.00000 0.00053 0.00063 157 3S 0.00128 -0.00166 0.00097 -0.00783 -0.02109 158 3PX -0.00100 0.00068 -0.00072 -0.00015 0.00040 159 3PY -0.00038 0.00063 0.00052 0.00084 -0.00506 160 3PZ 0.00072 -0.00040 0.00075 -0.00099 -0.00367 161 4XX -0.00011 0.00009 0.00007 -0.00627 -0.00612 162 4YY -0.00014 0.00002 -0.00004 -0.00631 -0.00579 163 4ZZ -0.00006 0.00003 -0.00006 -0.00626 -0.00607 164 4XY -0.00004 0.00009 -0.00004 0.00007 -0.00005 165 4XZ 0.00005 -0.00005 -0.00015 -0.00017 -0.00015 166 4YZ 0.00001 -0.00007 -0.00001 0.00011 0.00003 167 19 H 1S 0.00005 0.00011 0.00006 -0.00022 0.00011 168 2S 0.00001 0.00015 0.00034 0.00162 -0.00051 169 20 H 1S 0.00003 0.00015 -0.00007 -0.00013 0.00000 170 2S 0.00001 0.00003 0.00284 -0.00028 0.00000 171 21 H 1S 0.00003 0.00016 -0.00019 -0.00008 0.00000 172 2S 0.00002 0.00008 0.00242 0.00011 0.00000 173 22 H 1S -0.00001 0.00012 0.00006 -0.00022 -0.00011 174 2S 0.00005 0.00014 0.00034 0.00161 0.00054 175 23 O 1S -0.54977 0.82659 -0.00008 -0.00004 -0.00015 176 2S -0.01420 0.02145 -0.00008 0.00003 -0.00046 177 2PX -0.00014 0.00020 0.00008 -0.00008 -0.00005 178 2PY -0.00049 0.00071 0.00000 0.00003 -0.00004 179 2PZ 0.00006 -0.00007 -0.00006 0.00007 0.00001 180 3S -0.00734 0.01076 0.00171 0.00042 0.00429 181 3PX -0.00029 0.00026 -0.00059 0.00045 0.00080 182 3PY -0.00013 0.00038 -0.00011 -0.00060 0.00049 183 3PZ 0.00009 -0.00012 0.00043 -0.00024 -0.00002 184 4XX 0.00455 -0.00681 -0.00019 -0.00019 -0.00042 185 4YY 0.00455 -0.00690 -0.00051 -0.00004 -0.00042 186 4ZZ 0.00455 -0.00680 -0.00007 -0.00008 -0.00036 187 4XY -0.00001 0.00000 0.00017 -0.00008 -0.00015 188 4XZ 0.00000 0.00004 0.00017 0.00028 0.00034 189 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18715 -10.18714 -10.18684 -10.18668 -10.16896 1 1 C 1S 0.15539 0.90402 -0.32623 0.19627 -0.01159 2 2S 0.00695 0.04673 -0.01657 0.01056 -0.00077 3 2PX -0.00004 -0.00014 -0.00005 -0.00009 0.00002 4 2PY -0.00022 0.00052 -0.00015 0.00021 -0.00007 5 2PZ 0.00008 -0.00022 0.00011 -0.00002 -0.00022 6 3S 0.00317 -0.02457 0.00857 -0.01131 0.00268 7 3PX 0.00046 0.00103 0.00100 -0.00133 -0.00056 8 3PY 0.00294 -0.00613 0.00111 -0.00370 0.00060 9 3PZ 0.00010 -0.00085 -0.00118 0.00097 0.00141 10 4XX -0.00170 -0.00805 0.00279 -0.00146 0.00003 11 4YY -0.00157 -0.00768 0.00281 -0.00147 0.00010 12 4ZZ -0.00165 -0.00782 0.00274 -0.00149 -0.00010 13 4XY -0.00001 0.00005 -0.00005 0.00005 0.00001 14 4XZ -0.00009 -0.00005 0.00014 -0.00009 0.00004 15 4YZ 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-0.00428 117 4YY 0.00768 118 4ZZ -0.00638 119 4XY 0.01188 120 4XZ 0.01191 121 4YZ 0.01306 122 16 O 1S 1.99239 123 2S 0.89948 124 2PX 0.91383 125 2PY 0.95083 126 2PZ 1.03263 127 3S 1.02313 128 3PX 0.50559 129 3PY 0.56735 130 3PZ 0.59997 131 4XX 0.00219 132 4YY -0.00149 133 4ZZ -0.00787 134 4XY 0.00778 135 4XZ 0.00380 136 4YZ 0.00596 137 17 C 1S 1.99201 138 2S 0.71441 139 2PX 0.70981 140 2PY 0.51692 141 2PZ 0.73151 142 3S 0.46942 143 3PX 0.23154 144 3PY 0.10868 145 3PZ 0.24868 146 4XX 0.01212 147 4YY 0.00097 148 4ZZ 0.01387 149 4XY 0.01753 150 4XZ 0.00775 151 4YZ 0.01664 152 18 C 1S 1.99235 153 2S 0.70389 154 2PX 0.59062 155 2PY 0.75212 156 2PZ 0.65205 157 3S 0.49973 158 3PX 0.22989 159 3PY 0.17293 160 3PZ 0.28467 161 4XX -0.00428 162 4YY 0.00768 163 4ZZ -0.00639 164 4XY 0.01189 165 4XZ 0.01191 166 4YZ 0.01306 167 19 H 1S 0.53160 168 2S 0.30283 169 20 H 1S 0.53879 170 2S 0.31008 171 21 H 1S 0.53920 172 2S 0.31088 173 22 H 1S 0.53161 174 2S 0.30282 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91380 178 2PY 0.95088 179 2PZ 1.03262 180 3S 1.02311 181 3PX 0.50555 182 3PY 0.56739 183 3PZ 0.59996 184 4XX 0.00219 185 4YY -0.00149 186 4ZZ -0.00787 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 5.034192 0.527943 -0.040473 -0.023542 -0.038513 0.365908 2 C 0.527943 4.882508 0.551475 -0.040474 -0.029294 -0.024934 3 C -0.040473 0.551475 4.882697 0.527886 -0.024932 -0.029311 4 C -0.023542 -0.040474 0.527886 5.034262 0.365858 -0.038494 5 C -0.038513 -0.029294 -0.024932 0.365858 5.086062 0.334358 6 C 0.365908 -0.024934 -0.029311 -0.038494 0.334358 5.086033 7 H 0.361986 -0.036892 0.006848 0.000278 0.005493 -0.051173 8 H -0.050525 0.368953 -0.050679 0.005939 -0.000132 0.005177 9 H 0.005937 -0.050672 0.368957 -0.050522 0.005176 -0.000131 10 H 0.000278 0.006847 -0.036889 0.361981 -0.051159 0.005492 11 H 0.002022 0.000770 0.004050 -0.039149 0.359020 -0.030676 12 H -0.033032 -0.006284 0.002363 0.002077 -0.035437 0.363289 13 H -0.039164 0.004048 0.000771 0.002016 -0.030680 0.359014 14 H 0.002069 0.002368 -0.006290 -0.033016 0.363290 -0.035440 15 C -0.012648 -0.036081 -0.021743 0.159148 -0.025145 -0.012968 16 O -0.000165 0.002947 0.003106 -0.032948 0.000866 0.000256 17 C 0.000363 -0.000111 -0.000110 0.000364 -0.000034 -0.000034 18 C 0.159154 -0.021713 -0.036117 -0.012646 -0.012978 -0.025133 19 H 0.002268 0.001386 0.000170 -0.034843 -0.002540 0.000141 20 H 0.001403 -0.000764 -0.000766 0.001404 -0.000039 -0.000039 21 H -0.000134 0.000461 0.000462 -0.000134 0.000005 0.000005 22 H -0.034845 0.000168 0.001389 0.002269 0.000143 -0.002553 23 O -0.032937 0.003103 0.002955 -0.000168 0.000257 0.000864 7 8 9 10 11 12 1 C 0.361986 -0.050525 0.005937 0.000278 0.002022 -0.033032 2 C -0.036892 0.368953 -0.050672 0.006847 0.000770 -0.006284 3 C 0.006848 -0.050679 0.368957 -0.036889 0.004050 0.002363 4 C 0.000278 0.005939 -0.050522 0.361981 -0.039149 0.002077 5 C 0.005493 -0.000132 0.005176 -0.051159 0.359020 -0.035437 6 C -0.051173 0.005177 -0.000131 0.005492 -0.030676 0.363289 7 H 0.607342 -0.007366 -0.000140 -0.000004 -0.000179 -0.000900 8 H -0.007366 0.612734 -0.007237 -0.000140 0.000015 -0.000024 9 H -0.000140 -0.007237 0.612714 -0.007364 -0.000175 0.000006 10 H -0.000004 -0.000140 -0.007364 0.607330 -0.001367 -0.000119 11 H -0.000179 0.000015 -0.000175 -0.001367 0.627232 0.004903 12 H -0.000900 -0.000024 0.000006 -0.000119 0.004903 0.608941 13 H -0.001363 -0.000175 0.000015 -0.000179 -0.012255 -0.042684 14 H -0.000119 0.000005 -0.000024 -0.000896 -0.042680 -0.011031 15 C 0.001637 0.000524 0.000657 -0.014490 -0.006417 0.000493 16 O -0.000020 -0.000046 0.000096 0.001666 0.000186 -0.000001 17 C -0.000118 -0.000234 -0.000235 -0.000118 -0.000011 0.000001 18 C -0.014482 0.000658 0.000524 0.001638 0.000642 0.002910 19 H -0.000062 0.000013 -0.000176 -0.000546 0.008618 0.000025 20 H -0.000006 0.001127 0.001128 -0.000006 -0.000003 0.000002 21 H 0.000001 -0.000005 -0.000005 0.000001 0.000000 0.000000 22 H -0.000542 -0.000176 0.000013 -0.000062 -0.000585 -0.000344 23 O 0.001666 0.000094 -0.000046 -0.000020 -0.000005 -0.000042 13 14 15 16 17 18 1 C -0.039164 0.002069 -0.012648 -0.000165 0.000363 0.159154 2 C 0.004048 0.002368 -0.036081 0.002947 -0.000111 -0.021713 3 C 0.000771 -0.006290 -0.021743 0.003106 -0.000110 -0.036117 4 C 0.002016 -0.033016 0.159148 -0.032948 0.000364 -0.012646 5 C -0.030680 0.363290 -0.025145 0.000866 -0.000034 -0.012978 6 C 0.359014 -0.035440 -0.012968 0.000256 -0.000034 -0.025133 7 H -0.001363 -0.000119 0.001637 -0.000020 -0.000118 -0.014482 8 H -0.000175 0.000005 0.000524 -0.000046 -0.000234 0.000658 9 H 0.000015 -0.000024 0.000657 0.000096 -0.000235 0.000524 10 H -0.000179 -0.000896 -0.014490 0.001666 -0.000118 0.001638 11 H -0.012255 -0.042680 -0.006417 0.000186 -0.000011 0.000642 12 H -0.042684 -0.011031 0.000493 -0.000001 0.000001 0.002910 13 H 0.627269 0.004907 0.000642 -0.000005 -0.000011 -0.006434 14 H 0.004907 0.608913 0.002908 -0.000042 0.000001 0.000493 15 C 0.000642 0.002908 4.932056 0.226627 -0.053341 0.471437 16 O -0.000005 -0.000042 0.226627 8.234550 0.250644 -0.036303 17 C -0.000011 0.000001 -0.053341 0.250644 4.669251 -0.053345 18 C -0.006434 0.000493 0.471437 -0.036303 -0.053345 4.931962 19 H -0.000587 -0.000343 0.367986 -0.034809 0.005551 -0.040673 20 H -0.000003 0.000002 0.003745 -0.044667 0.361532 0.003749 21 H 0.000000 0.000000 0.004159 -0.037536 0.355664 0.004158 22 H 0.008634 0.000025 -0.040667 0.002058 0.005553 0.367978 23 O 0.000186 -0.000001 -0.036325 -0.040880 0.250647 0.226641 19 20 21 22 23 1 C 0.002268 0.001403 -0.000134 -0.034845 -0.032937 2 C 0.001386 -0.000764 0.000461 0.000168 0.003103 3 C 0.000170 -0.000766 0.000462 0.001389 0.002955 4 C -0.034843 0.001404 -0.000134 0.002269 -0.000168 5 C -0.002540 -0.000039 0.000005 0.000143 0.000257 6 C 0.000141 -0.000039 0.000005 -0.002553 0.000864 7 H -0.000062 -0.000006 0.000001 -0.000542 0.001666 8 H 0.000013 0.001127 -0.000005 -0.000176 0.000094 9 H -0.000176 0.001128 -0.000005 0.000013 -0.000046 10 H -0.000546 -0.000006 0.000001 -0.000062 -0.000020 11 H 0.008618 -0.000003 0.000000 -0.000585 -0.000005 12 H 0.000025 0.000002 0.000000 -0.000344 -0.000042 13 H -0.000587 -0.000003 0.000000 0.008634 0.000186 14 H -0.000343 0.000002 0.000000 0.000025 -0.000001 15 C 0.367986 0.003745 0.004159 -0.040667 -0.036325 16 O -0.034809 -0.044667 -0.037536 0.002058 -0.040880 17 C 0.005551 0.361532 0.355664 0.005553 0.250647 18 C -0.040673 0.003749 0.004158 0.367978 0.226641 19 H 0.562686 -0.000345 0.000066 -0.001620 0.002058 20 H -0.000345 0.626107 -0.059680 -0.000345 -0.044660 21 H 0.000066 -0.059680 0.620062 0.000066 -0.037537 22 H -0.001620 -0.000345 0.000066 0.562687 -0.034819 23 O 0.002058 -0.044660 -0.037537 -0.034819 8.234535 Mulliken charges: 1 1 C -0.157549 2 C -0.105758 3 C -0.105818 4 C -0.157546 5 C -0.269646 6 C -0.269651 7 H 0.128114 8 H 0.121499 9 H 0.121502 10 H 0.128124 11 H 0.126044 12 H 0.144888 13 H 0.126038 14 H 0.144902 15 C 0.087806 16 O -0.495579 17 C 0.208128 18 C 0.087882 19 H 0.165573 20 H 0.151123 21 H 0.149920 22 H 0.165575 23 O -0.495568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029435 2 C 0.015741 3 C 0.015684 4 C -0.029422 5 C 0.001299 6 C 0.001274 15 C 0.253379 16 O -0.495579 17 C 0.509171 18 C 0.253456 23 O -0.495568 APT charges: 1 1 C -0.482116 2 C -0.497418 3 C -0.497521 4 C -0.482174 5 C -0.945995 6 C -0.945868 7 H 0.466579 8 H 0.489232 9 H 0.489165 10 H 0.466582 11 H 0.407896 12 H 0.558200 13 H 0.407704 14 H 0.558188 15 C -0.353803 16 O -0.333006 17 C -0.524124 18 C -0.353866 19 H 0.483230 20 H 0.304412 21 H 0.634444 22 H 0.483187 23 O -0.332927 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015538 2 C -0.008186 3 C -0.008356 4 C -0.015592 5 C 0.020089 6 C 0.020037 15 C 0.129426 16 O -0.333006 17 C 0.414732 18 C 0.129320 23 O -0.332927 Electronic spatial extent (au): = 1411.0180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4386 Y= -0.0001 Z= -0.6644 Tot= 0.7961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6226 YY= -66.2817 ZZ= -62.7821 XY= 0.0001 XZ= -3.8741 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0605 YY= -1.7195 ZZ= 1.7800 XY= 0.0001 XZ= -3.8741 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3736 YYY= -0.0007 ZZZ= -3.1531 XYY= 4.3909 XXY= -0.0028 XXZ= 2.3015 XZZ= -9.8006 YZZ= -0.0004 YYZ= -2.9572 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.8606 YYYY= -455.1709 ZZZZ= -374.1638 XXXY= 0.0089 XXXZ= -9.5908 YYYX= -0.0048 YYYZ= -0.0020 ZZZX= -10.5877 ZZZY= -0.0072 XXYY= -266.4117 XXZZ= -239.6136 YYZZ= -133.2940 XXYZ= -0.0018 YYXZ= -2.6217 ZZXY= -0.0011 N-N= 6.585892209482D+02 E-N=-2.482247303113D+03 KE= 4.957889651975D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163910 29.027121 2 O -19.163906 29.027159 3 O -10.286457 15.889738 4 O -10.242678 15.882577 5 O -10.242142 15.893706 6 O -10.187149 15.884152 7 O -10.187138 15.886942 8 O -10.186843 15.885168 9 O -10.186676 15.891311 10 O -10.168957 15.876886 11 O -10.168449 15.886273 12 O -1.082303 2.281204 13 O -0.993386 2.765567 14 O -0.837187 1.387763 15 O -0.757757 1.701593 16 O -0.738139 1.479149 17 O -0.733937 1.508580 18 O -0.638585 1.878853 19 O -0.608251 1.658453 20 O -0.605058 1.474236 21 O -0.588943 1.404338 22 O -0.528056 1.220441 23 O -0.500994 1.094668 24 O -0.491876 1.131623 25 O -0.473673 1.379826 26 O -0.455845 1.073676 27 O -0.443105 1.579187 28 O -0.425372 1.499057 29 O -0.410451 1.463264 30 O -0.399136 1.225032 31 O -0.392708 1.411948 32 O -0.383729 1.619627 33 O -0.360433 1.478105 34 O -0.355792 1.406978 35 O -0.342296 2.175187 36 O -0.331815 1.832389 37 O -0.323116 1.599623 38 O -0.319428 1.390297 39 O -0.273369 1.543362 40 O -0.198855 1.476976 41 O -0.186853 1.722447 42 V 0.005914 1.530701 43 V 0.019125 1.559412 44 V 0.078067 0.905461 45 V 0.101092 1.301657 46 V 0.106974 1.766191 47 V 0.113309 0.959999 48 V 0.129703 1.412778 49 V 0.136525 1.020802 50 V 0.141419 1.650308 51 V 0.145588 1.327050 52 V 0.165783 1.506334 53 V 0.171151 1.265985 54 V 0.177470 2.081468 55 V 0.186050 1.325692 56 V 0.193993 1.257277 57 V 0.201050 1.189897 58 V 0.204904 1.858217 59 V 0.242648 1.294860 60 V 0.243541 1.344014 61 V 0.246195 1.479856 62 V 0.309023 1.659760 63 V 0.313255 1.479253 64 V 0.327728 1.969547 65 V 0.360799 2.361018 66 V 0.434747 1.985400 67 V 0.467539 1.773583 68 V 0.477480 1.914392 69 V 0.497628 1.772684 70 V 0.506214 2.037966 71 V 0.524931 2.185074 72 V 0.535784 2.539139 73 V 0.537502 1.838511 74 V 0.567291 1.920868 75 V 0.568555 2.043399 76 V 0.577395 1.970118 77 V 0.583385 2.334229 78 V 0.604437 2.046011 79 V 0.641445 2.022109 80 V 0.652273 2.614858 81 V 0.659450 2.489307 82 V 0.688235 2.482766 83 V 0.702229 2.264416 84 V 0.726606 2.406940 85 V 0.744876 2.523128 86 V 0.774369 2.632937 87 V 0.775911 2.352037 88 V 0.801055 2.692924 89 V 0.816234 2.476513 90 V 0.837216 2.554402 91 V 0.837951 2.585633 92 V 0.848558 2.554977 93 V 0.848803 2.770477 94 V 0.863249 2.745943 95 V 0.864889 2.527237 96 V 0.880497 2.371664 97 V 0.884241 2.798010 98 V 0.892375 2.699482 99 V 0.893290 2.452256 100 V 0.907787 2.747464 101 V 0.938230 2.572402 102 V 0.944820 2.524284 103 V 0.954398 2.755095 104 V 0.962556 2.529989 105 V 0.982562 2.441789 106 V 1.029814 2.689863 107 V 1.064513 2.450718 108 V 1.086228 2.994328 109 V 1.122025 2.877081 110 V 1.144951 2.503389 111 V 1.147255 2.553907 112 V 1.196427 2.585724 113 V 1.224634 2.451761 114 V 1.231678 2.878357 115 V 1.245480 2.477229 116 V 1.297430 2.511130 117 V 1.344832 2.607048 118 V 1.374667 3.123992 119 V 1.431216 2.578055 120 V 1.440059 2.656587 121 V 1.463598 2.576065 122 V 1.476286 2.705392 123 V 1.480450 2.654401 124 V 1.543933 2.793958 125 V 1.580606 2.915511 126 V 1.633109 2.802634 127 V 1.652959 2.866901 128 V 1.657377 2.802544 129 V 1.710492 2.860761 130 V 1.726777 2.975213 131 V 1.756224 2.871055 132 V 1.763776 3.101052 133 V 1.787042 3.000069 134 V 1.854149 3.079450 135 V 1.867161 3.244020 136 V 1.890492 3.359016 137 V 1.904250 3.244794 138 V 1.937051 3.851048 139 V 1.971131 3.351410 140 V 1.985156 3.389946 141 V 1.994333 3.626993 142 V 2.016998 3.348550 143 V 2.027781 3.710418 144 V 2.029095 3.573766 145 V 2.070522 3.515131 146 V 2.094925 3.415763 147 V 2.120275 3.509943 148 V 2.152064 3.660077 149 V 2.172306 3.668522 150 V 2.198684 3.524976 151 V 2.241619 3.550280 152 V 2.248920 3.642624 153 V 2.288160 3.667092 154 V 2.297486 3.636030 155 V 2.319301 3.622557 156 V 2.328040 3.671397 157 V 2.367139 3.733058 158 V 2.407000 3.698381 159 V 2.410585 3.830613 160 V 2.448021 3.862567 161 V 2.458493 3.838909 162 V 2.462164 3.861066 163 V 2.514961 3.921376 164 V 2.548384 4.010334 165 V 2.594667 4.320996 166 V 2.632873 4.380393 167 V 2.658543 4.255566 168 V 2.685531 4.264868 169 V 2.695401 4.394380 170 V 2.700863 4.328664 171 V 2.735189 4.248714 172 V 2.755484 4.280629 173 V 2.839728 4.447062 174 V 2.853238 4.627141 175 V 2.869620 4.634633 176 V 2.939324 4.756093 177 V 3.125306 4.954860 178 V 3.133034 4.821052 179 V 4.015951 10.859489 180 V 4.118436 10.602953 181 V 4.151355 10.153238 182 V 4.247256 10.260401 183 V 4.287159 10.374873 184 V 4.390030 10.569176 185 V 4.421240 10.507221 186 V 4.464694 10.424628 187 V 4.521863 10.546614 188 V 4.645721 10.713021 189 V 4.892495 11.635561 Total kinetic energy from orbitals= 4.957889651975D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.841 -0.010 173.584 16.433 0.002 165.659 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 -0.011054103 0.001667016 -0.018283159 2 6 0.004962685 0.015218870 0.013734988 3 6 0.005005386 -0.015182714 0.013698724 4 6 -0.011049871 -0.001675478 -0.018233801 5 6 0.014026471 0.008935318 -0.000095080 6 6 0.014050819 -0.008916002 -0.000114107 7 1 0.001642559 -0.000161983 0.003606892 8 1 -0.001479246 -0.000384614 -0.000146897 9 1 -0.001475574 0.000383334 -0.000137956 10 1 0.001646183 0.000143541 0.003603812 11 1 -0.000769660 0.000209590 0.004946173 12 1 -0.005671597 0.002518405 -0.003754306 13 1 -0.000765525 -0.000230492 0.004953891 14 1 -0.005680135 -0.002506849 -0.003743378 15 6 -0.004257904 0.014606651 0.020464711 16 8 -0.003944174 -0.018068008 -0.000487972 17 6 0.022888100 -0.000007161 -0.021285347 18 6 -0.004314023 -0.014616249 0.020456986 19 1 -0.000366046 -0.003902764 -0.011763522 20 1 -0.008499148 -0.000001076 -0.002823398 21 1 -0.000563302 0.000000091 0.007628949 22 1 -0.000348994 0.003911830 -0.011796437 23 8 -0.003982902 0.018058745 -0.000429766 ------------------------------------------------------------------- Cartesian Forces: Max 0.022888100 RMS 0.009293353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015483429 RMS 0.003589620 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 0.00189 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02528 0.02904 0.03344 0.03486 Eigenvalues --- 0.03606 0.04080 0.04375 0.04644 0.05189 Eigenvalues --- 0.05194 0.05538 0.07204 0.07277 0.07504 Eigenvalues --- 0.07650 0.07882 0.08527 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10657 0.10978 0.11819 Eigenvalues --- 0.11897 0.12702 0.14580 0.18652 0.19122 Eigenvalues --- 0.23562 0.25507 0.25893 0.26150 0.28652 Eigenvalues --- 0.29814 0.29992 0.30413 0.31515 0.31910 Eigenvalues --- 0.32180 0.32741 0.33972 0.35270 0.35275 Eigenvalues --- 0.35973 0.36062 0.37418 0.38797 0.39134 Eigenvalues --- 0.41540 0.41730 0.43879 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 0.55199 0.55182 -0.18627 0.18625 0.14236 D82 R18 D29 D1 D32 1 -0.14227 -0.13198 0.12186 -0.12184 0.12039 RFO step: Lambda0=4.226055580D-03 Lambda=-1.19530256D-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)= 0.03928208 RMS(Int)= 0.00049642 Iteration 2 RMS(Cart)= 0.00048792 RMS(Int)= 0.00016089 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62360 0.01194 0.00000 -0.00450 -0.00464 2.61895 R2 2.85364 0.00361 0.00000 0.00566 0.00562 2.85926 R3 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R4 4.04809 0.00081 0.00000 0.18355 0.18367 4.23176 R5 2.66046 -0.01153 0.00000 0.00290 0.00261 2.66307 R6 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R7 2.62373 0.01189 0.00000 -0.00460 -0.00474 2.61899 R8 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R9 2.85373 0.00359 0.00000 0.00560 0.00556 2.85929 R10 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05759 R11 4.04763 0.00081 0.00000 0.18367 0.18379 4.23142 R12 2.91500 0.00339 0.00000 0.01879 0.01867 2.93367 R13 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R14 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R15 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R16 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R17 2.66735 -0.00897 0.00000 -0.03083 -0.03091 2.63644 R18 2.64451 0.00246 0.00000 -0.02300 -0.02284 2.62168 R19 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R20 2.74583 -0.01546 0.00000 -0.04364 -0.04343 2.70239 R21 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07271 R22 2.07331 -0.00177 0.00000 0.00231 0.00231 2.07562 R23 2.74590 -0.01548 0.00000 -0.04369 -0.04349 2.70241 R24 2.02806 0.00532 0.00000 0.00891 0.00891 2.03697 R25 2.66720 -0.00892 0.00000 -0.03072 -0.03080 2.63640 A1 2.09458 0.00006 0.00000 0.00583 0.00598 2.10057 A2 2.09655 -0.00076 0.00000 -0.00755 -0.00769 2.08885 A3 1.70197 0.00255 0.00000 0.00336 0.00337 1.70534 A4 2.01598 -0.00078 0.00000 0.00430 0.00429 2.02027 A5 1.66229 0.00100 0.00000 -0.01271 -0.01288 1.64941 A6 1.71250 0.00001 0.00000 0.00303 0.00321 1.71571 A7 2.06029 -0.00030 0.00000 0.00494 0.00479 2.06508 A8 2.10986 -0.00011 0.00000 -0.00749 -0.00757 2.10229 A9 2.09698 0.00015 0.00000 -0.00216 -0.00228 2.09470 A10 2.06028 -0.00031 0.00000 0.00493 0.00477 2.06505 A11 2.09703 0.00015 0.00000 -0.00220 -0.00231 2.09471 A12 2.10984 -0.00010 0.00000 -0.00745 -0.00753 2.10230 A13 2.09442 0.00007 0.00000 0.00587 0.00602 2.10044 A14 2.09649 -0.00077 0.00000 -0.00750 -0.00765 2.08883 A15 1.70204 0.00255 0.00000 0.00336 0.00337 1.70541 A16 2.01606 -0.00079 0.00000 0.00426 0.00425 2.02031 A17 1.66266 0.00099 0.00000 -0.01282 -0.01298 1.64968 A18 1.71241 0.00002 0.00000 0.00302 0.00321 1.71562 A19 1.96889 -0.00149 0.00000 -0.00030 -0.00050 1.96839 A20 1.93888 -0.00148 0.00000 -0.00830 -0.00822 1.93066 A21 1.87881 0.00168 0.00000 0.00312 0.00318 1.88199 A22 1.92724 0.00169 0.00000 0.00910 0.00909 1.93633 A23 1.90599 0.00024 0.00000 -0.00326 -0.00312 1.90287 A24 1.83848 -0.00054 0.00000 -0.00053 -0.00055 1.83793 A25 1.96893 -0.00151 0.00000 -0.00034 -0.00054 1.96839 A26 1.87870 0.00170 0.00000 0.00324 0.00329 1.88200 A27 1.93897 -0.00149 0.00000 -0.00837 -0.00830 1.93067 A28 1.90603 0.00023 0.00000 -0.00329 -0.00315 1.90288 A29 1.92712 0.00172 0.00000 0.00919 0.00918 1.93630 A30 1.83855 -0.00055 0.00000 -0.00059 -0.00062 1.83794 A31 1.77922 0.00555 0.00000 0.01658 0.01649 1.79571 A32 1.88246 -0.00059 0.00000 -0.00879 -0.00857 1.87389 A33 1.53338 0.00226 0.00000 0.00123 0.00040 1.53378 A34 1.90617 -0.00306 0.00000 -0.00135 -0.00144 1.90474 A35 1.94738 0.00302 0.00000 0.03831 0.03844 1.98582 A36 2.29926 -0.00319 0.00000 -0.03801 -0.03810 2.26116 A37 1.86977 0.00120 0.00000 -0.00281 -0.00282 1.86696 A38 1.89742 0.00171 0.00000 0.01534 0.01504 1.91245 A39 1.88615 0.00076 0.00000 0.01877 0.01838 1.90453 A40 1.85870 0.00364 0.00000 0.01217 0.01208 1.87078 A41 2.03078 -0.00764 0.00000 -0.07380 -0.07371 1.95707 A42 1.89741 0.00171 0.00000 0.01535 0.01504 1.91245 A43 1.88610 0.00076 0.00000 0.01881 0.01842 1.90451 A44 1.88262 -0.00062 0.00000 -0.00890 -0.00869 1.87393 A45 1.53304 0.00227 0.00000 0.00135 0.00051 1.53355 A46 1.77934 0.00555 0.00000 0.01655 0.01647 1.79581 A47 2.29957 -0.00320 0.00000 -0.03818 -0.03826 2.26131 A48 1.90614 -0.00305 0.00000 -0.00132 -0.00140 1.90474 A49 1.94714 0.00303 0.00000 0.03846 0.03859 1.98573 A50 1.86983 0.00118 0.00000 -0.00286 -0.00286 1.86697 D1 0.61825 0.00355 0.00000 -0.01811 -0.01807 0.60017 D2 -2.71464 0.00202 0.00000 -0.04608 -0.04609 -2.76073 D3 -2.95065 -0.00061 0.00000 -0.01017 -0.01013 -2.96078 D4 -0.00035 -0.00214 0.00000 -0.03815 -0.03815 -0.03849 D5 -1.13621 0.00080 0.00000 -0.00657 -0.00637 -1.14258 D6 1.81410 -0.00073 0.00000 -0.03455 -0.03439 1.77971 D7 -0.58787 -0.00302 0.00000 0.01876 0.01869 -0.56919 D8 1.51610 -0.00252 0.00000 0.01664 0.01665 1.53275 D9 -2.76257 -0.00298 0.00000 0.01336 0.01340 -2.74917 D10 2.96214 0.00097 0.00000 0.01401 0.01389 2.97603 D11 -1.21707 0.00147 0.00000 0.01188 0.01185 -1.20522 D12 0.78744 0.00100 0.00000 0.00860 0.00860 0.79605 D13 1.18906 0.00060 0.00000 0.01621 0.01601 1.20507 D14 -2.99015 0.00110 0.00000 0.01409 0.01397 -2.97618 D15 -0.98564 0.00063 0.00000 0.01081 0.01072 -0.97492 D16 0.99945 -0.00063 0.00000 -0.00380 -0.00369 0.99576 D17 -2.95417 -0.00332 0.00000 -0.04677 -0.04672 -3.00090 D18 -1.00659 0.00050 0.00000 -0.00643 -0.00619 -1.01278 D19 -1.11670 -0.00138 0.00000 -0.00774 -0.00775 -1.12445 D20 1.21286 -0.00407 0.00000 -0.05071 -0.05078 1.16208 D21 -3.12274 -0.00025 0.00000 -0.01037 -0.01025 -3.13299 D22 3.12904 -0.00079 0.00000 -0.01006 -0.01005 3.11899 D23 -0.82459 -0.00348 0.00000 -0.05304 -0.05308 -0.87767 D24 1.12299 0.00034 0.00000 -0.01269 -0.01255 1.11044 D25 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00013 D26 2.95163 -0.00155 0.00000 -0.02836 -0.02849 2.92314 D27 -2.95195 0.00155 0.00000 0.02842 0.02855 -2.92340 D28 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D29 -0.61827 -0.00355 0.00000 0.01806 0.01802 -0.60025 D30 2.95100 0.00060 0.00000 0.01002 0.00997 2.96097 D31 1.13663 -0.00081 0.00000 0.00641 0.00621 1.14284 D32 2.71456 -0.00202 0.00000 0.04607 0.04609 2.76065 D33 0.00065 0.00214 0.00000 0.03804 0.03803 0.03869 D34 -1.81372 0.00072 0.00000 0.03443 0.03427 -1.77945 D35 0.58874 0.00302 0.00000 -0.01884 -0.01876 0.56998 D36 2.76350 0.00298 0.00000 -0.01347 -0.01350 2.75000 D37 -1.51524 0.00251 0.00000 -0.01670 -0.01670 -1.53194 D38 -2.96166 -0.00096 0.00000 -0.01397 -0.01385 -2.97551 D39 -0.78690 -0.00100 0.00000 -0.00859 -0.00859 -0.79549 D40 1.21754 -0.00147 0.00000 -0.01182 -0.01179 1.20575 D41 -1.18847 -0.00059 0.00000 -0.01624 -0.01604 -1.20450 D42 0.98629 -0.00063 0.00000 -0.01086 -0.01078 0.97551 D43 2.99074 -0.00110 0.00000 -0.01409 -0.01398 2.97676 D44 1.00659 -0.00050 0.00000 0.00651 0.00628 1.01287 D45 -0.99937 0.00063 0.00000 0.00388 0.00377 -0.99561 D46 2.95449 0.00331 0.00000 0.04669 0.04664 3.00113 D47 3.12266 0.00026 0.00000 0.01048 0.01036 3.13302 D48 1.11670 0.00139 0.00000 0.00784 0.00784 1.12454 D49 -1.21262 0.00406 0.00000 0.05065 0.05071 -1.16191 D50 -1.12292 -0.00034 0.00000 0.01273 0.01259 -1.11033 D51 -3.12889 0.00079 0.00000 0.01009 0.01008 -3.11881 D52 0.82498 0.00346 0.00000 0.05291 0.05295 0.87793 D53 -0.00061 0.00001 0.00000 0.00008 0.00008 -0.00053 D54 -2.08888 -0.00132 0.00000 -0.00154 -0.00158 -2.09046 D55 2.18055 -0.00176 0.00000 -0.00410 -0.00417 2.17638 D56 -2.18172 0.00176 0.00000 0.00420 0.00427 -2.17746 D57 2.01319 0.00044 0.00000 0.00258 0.00261 2.01581 D58 -0.00056 0.00000 0.00000 0.00002 0.00002 -0.00054 D59 2.08774 0.00132 0.00000 0.00160 0.00164 2.08938 D60 -0.00053 0.00000 0.00000 -0.00002 -0.00002 -0.00054 D61 -2.01428 -0.00044 0.00000 -0.00258 -0.00261 -2.01689 D62 -1.89186 -0.00059 0.00000 -0.01086 -0.01095 -1.90281 D63 0.09661 0.00019 0.00000 -0.01342 -0.01332 0.08329 D64 2.77799 -0.00601 0.00000 -0.02768 -0.02777 2.75023 D65 -0.00006 -0.00001 0.00000 -0.00005 -0.00005 -0.00011 D66 -1.80765 -0.00093 0.00000 0.02776 0.02742 -1.78023 D67 1.92051 0.00469 0.00000 0.01416 0.01411 1.93463 D68 -1.92043 -0.00471 0.00000 -0.01432 -0.01427 -1.93471 D69 2.55516 -0.00563 0.00000 0.01348 0.01320 2.56836 D70 0.00014 -0.00001 0.00000 -0.00011 -0.00011 0.00003 D71 1.80770 0.00093 0.00000 -0.02780 -0.02747 1.78023 D72 0.00011 0.00001 0.00000 0.00000 0.00000 0.00011 D73 -2.55491 0.00562 0.00000 -0.01359 -0.01331 -2.56822 D74 1.88866 0.00396 0.00000 0.05226 0.05249 1.94114 D75 -2.17579 -0.00393 0.00000 -0.01702 -0.01729 -2.19308 D76 -0.15295 -0.00084 0.00000 0.02010 0.02011 -0.13284 D77 0.15304 0.00083 0.00000 -0.02017 -0.02018 0.13286 D78 -1.88857 -0.00396 0.00000 -0.05234 -0.05256 -1.94113 D79 2.17592 0.00393 0.00000 0.01692 0.01719 2.19311 D80 1.89186 0.00058 0.00000 0.01092 0.01100 1.90286 D81 -0.09683 -0.00018 0.00000 0.01360 0.01350 -0.08333 D82 -2.77838 0.00602 0.00000 0.02788 0.02796 -2.75042 Item Value Threshold Converged? Maximum Force 0.015483 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.190649 0.001800 NO RMS Displacement 0.039239 0.001200 NO Predicted change in Energy=-3.991237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032558 -1.362070 0.324769 2 6 0 0.656905 -0.704758 1.485594 3 6 0 0.656612 0.704479 1.485686 4 6 0 1.032151 1.362071 0.324958 5 6 0 2.098599 0.776428 -0.574537 6 6 0 2.098551 -0.776005 -0.574965 7 1 0 0.881147 -2.437040 0.240752 8 1 0 0.180218 -1.248712 2.297091 9 1 0 0.179600 1.248143 2.297182 10 1 0 0.880472 2.437022 0.241118 11 1 0 2.001689 1.170017 -1.597464 12 1 0 3.077022 -1.135420 -0.217279 13 1 0 2.001060 -1.168995 -1.598072 14 1 0 3.076900 1.135574 -0.216119 15 6 0 -0.672447 0.693682 -0.964029 16 8 0 -1.789522 1.150877 -0.264356 17 6 0 -2.441846 -0.000131 0.278489 18 6 0 -0.672369 -0.693650 -0.964077 19 1 0 -0.320078 1.380174 -1.716689 20 1 0 -2.338681 -0.000181 1.370456 21 1 0 -3.493701 -0.000188 -0.037777 22 1 0 -0.319889 -1.380166 -1.716645 23 8 0 -1.789390 -1.151018 -0.264478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385890 0.000000 3 C 2.399936 1.409237 0.000000 4 C 2.724141 2.399930 1.385909 0.000000 5 C 2.553110 2.918310 2.515754 1.513070 0.000000 6 C 1.513055 2.515815 2.918442 2.553123 1.552433 7 H 1.088827 2.144929 3.386653 3.803043 3.531750 8 H 2.151601 1.087035 2.168015 3.381018 4.003451 9 H 3.381001 2.168021 1.087031 2.151625 3.485949 10 H 3.803055 3.386662 2.144940 1.088832 2.215107 11 H 3.323502 3.850776 3.395846 2.161619 1.100311 12 H 2.127209 2.990353 3.484781 3.273068 2.177179 13 H 2.161617 3.395771 3.850585 3.323119 2.200411 14 H 3.272633 3.484110 2.989946 2.127220 1.102054 15 C 2.965494 3.118247 2.787044 2.239170 2.799508 16 O 3.824409 3.534220 3.040640 2.890282 3.918406 17 C 3.732090 3.399391 3.399153 3.731810 4.684691 18 C 2.239349 2.787110 3.118059 2.965296 3.160875 19 H 3.676558 3.944117 3.415507 2.448913 2.742083 20 H 3.783312 3.079484 3.079221 3.783028 4.906686 21 H 4.740589 4.477121 4.476895 4.740323 5.671425 22 H 2.448839 3.415354 3.943885 3.676414 3.435752 23 O 2.890526 3.040766 3.533959 3.824152 4.350590 6 7 8 9 10 6 C 0.000000 7 H 2.215063 0.000000 8 H 3.485995 2.476278 0.000000 9 H 4.003596 4.278043 2.496856 0.000000 10 H 3.531749 4.874062 4.278086 2.476298 0.000000 11 H 2.200429 4.200656 4.933109 4.300509 2.498562 12 H 1.102054 2.593429 3.837494 4.516518 4.218684 13 H 1.100315 2.498683 4.300478 4.932877 4.200201 14 H 2.177171 4.218250 4.515730 3.837148 2.593671 15 C 3.160661 3.696833 3.890352 3.415978 2.627388 16 O 4.350456 4.501195 4.024788 3.232396 3.006417 17 C 4.684610 4.120950 3.536797 3.536282 4.120547 18 C 2.799319 2.627629 3.416170 3.890015 3.696608 19 H 3.435463 4.454844 4.824083 4.047008 2.528094 20 H 4.906689 4.193066 2.960124 2.959540 4.192650 21 H 5.671309 5.015488 4.528588 4.528080 5.015094 22 H 2.741769 2.528018 4.046909 4.823724 4.454731 23 O 3.918306 3.006805 3.232729 4.024300 4.500869 11 12 13 14 15 11 H 0.000000 12 H 2.894183 0.000000 13 H 2.339012 1.750832 0.000000 14 H 1.750823 2.270994 2.894523 0.000000 15 C 2.789110 4.238132 3.319520 3.848667 0.000000 16 O 4.018809 5.377046 4.639947 4.866686 1.395144 17 C 4.963209 5.656197 4.962573 5.656061 2.270683 18 C 3.320394 3.848480 2.788391 4.238221 1.387332 19 H 2.334305 4.485168 3.449639 3.721693 1.077930 20 H 5.386717 5.756692 5.386245 5.756360 2.950865 21 H 5.831065 6.670485 5.830354 6.670425 3.049406 22 H 3.450705 3.721156 2.333550 4.485388 2.234183 23 O 4.640725 4.866665 4.018246 5.376953 2.267124 16 17 18 19 20 16 O 0.000000 17 C 1.430045 0.000000 18 C 2.267139 2.270680 0.000000 19 H 2.078729 3.223023 2.234117 0.000000 20 H 2.073433 1.096830 2.950854 3.938351 0.000000 21 H 2.068941 1.098373 3.049399 3.846561 1.821316 22 H 3.267284 3.223005 1.077918 2.760340 3.938283 23 O 2.301895 1.430053 1.395120 3.267220 2.073440 21 22 23 21 H 0.000000 22 H 3.846560 0.000000 23 O 2.068932 2.078637 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042549 -1.362080 0.294402 2 6 0 0.700444 -0.704705 1.465518 3 6 0 0.700194 0.704532 1.465554 4 6 0 1.042226 1.362061 0.294480 5 6 0 2.082356 0.776347 -0.635277 6 6 0 2.082251 -0.776086 -0.635634 7 1 0 0.888754 -2.437049 0.214821 8 1 0 0.247269 -1.248609 2.290408 9 1 0 0.246726 1.248246 2.290405 10 1 0 0.888231 2.437013 0.214987 11 1 0 1.956089 1.169894 -1.655013 12 1 0 3.070590 -1.135515 -0.306210 13 1 0 1.955374 -1.169118 -1.655497 14 1 0 3.070568 1.135479 -0.305149 15 6 0 -0.698744 0.693667 -0.944937 16 8 0 -1.795229 1.150927 -0.213458 17 6 0 -2.431710 -0.000038 0.347968 18 6 0 -0.698708 -0.693664 -0.944925 19 1 0 -0.368140 1.380115 -1.707448 20 1 0 -2.297194 -0.000043 1.436518 21 1 0 -3.492223 -0.000076 0.062073 22 1 0 -0.368030 -1.380225 -1.707285 23 8 0 -1.795167 -1.150968 -0.213480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9377013 1.0403677 0.9658938 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 653.9079206324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000026 -0.013859 0.000013 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) = -500.489127110 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004635720 0.000736904 -0.006812708 2 6 0.002927687 0.004694837 0.004946410 3 6 0.002941049 -0.004686058 0.004936648 4 6 -0.004633011 -0.000736265 -0.006796057 5 6 0.004715770 0.002885820 0.000219414 6 6 0.004724210 -0.002879025 0.000216678 7 1 0.000902068 -0.000173699 0.001924282 8 1 -0.000908749 -0.000055848 -0.000294517 9 1 -0.000905434 0.000055512 -0.000290861 10 1 0.000902571 0.000168695 0.001922572 11 1 -0.000434653 0.000030795 0.001381202 12 1 -0.001479891 0.000607726 -0.001112428 13 1 -0.000432286 -0.000037788 0.001383931 14 1 -0.001482581 -0.000604279 -0.001108801 15 6 -0.000421210 0.006627328 0.006946552 16 8 -0.001776141 -0.004427208 -0.000191723 17 6 0.005967380 -0.000001298 -0.006580879 18 6 -0.000443526 -0.006639980 0.006943146 19 1 -0.000160074 -0.002429676 -0.004632723 20 1 -0.002964839 -0.000000468 -0.000670339 21 1 -0.000465591 0.000000634 0.002489097 22 1 -0.000155963 0.002435538 -0.004644787 23 8 -0.001781068 0.004427800 -0.000174109 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946552 RMS 0.003209145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003899521 RMS 0.001173978 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 0.00189 0.00250 0.00411 Eigenvalues --- 0.01344 0.01405 0.01498 0.01585 0.02297 Eigenvalues --- 0.02371 0.02528 0.02882 0.03274 0.03485 Eigenvalues --- 0.03606 0.04080 0.04366 0.04643 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07277 0.07504 Eigenvalues --- 0.07636 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09551 0.10089 0.10655 0.10976 0.11814 Eigenvalues --- 0.11890 0.12699 0.14577 0.18649 0.19101 Eigenvalues --- 0.23560 0.25520 0.25892 0.26143 0.28657 Eigenvalues --- 0.29813 0.29990 0.30414 0.31515 0.31910 Eigenvalues --- 0.32142 0.32741 0.33972 0.35270 0.35275 Eigenvalues --- 0.35972 0.36064 0.37513 0.38797 0.39132 Eigenvalues --- 0.41537 0.41746 0.43859 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 -0.55914 -0.55900 0.17953 -0.17952 -0.14573 D82 R18 D29 D1 D32 1 0.14568 0.12721 -0.11963 0.11962 -0.11605 RFO step: Lambda0=5.931251414D-04 Lambda=-2.36380809D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03502724 RMS(Int)= 0.00048785 Iteration 2 RMS(Cart)= 0.00053707 RMS(Int)= 0.00009797 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61895 0.00390 0.00000 -0.00451 -0.00456 2.61440 R2 2.85926 0.00122 0.00000 0.00298 0.00298 2.86224 R3 2.05758 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R4 4.23176 0.00084 0.00000 0.11059 0.11063 4.34238 R5 2.66307 -0.00348 0.00000 0.00364 0.00353 2.66661 R6 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R7 2.61899 0.00389 0.00000 -0.00454 -0.00459 2.61440 R8 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R9 2.85929 0.00121 0.00000 0.00296 0.00295 2.86224 R10 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R11 4.23142 0.00084 0.00000 0.11070 0.11074 4.34215 R12 2.93367 0.00109 0.00000 0.01025 0.01023 2.94390 R13 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R14 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R15 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R16 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R17 2.63644 -0.00147 0.00000 -0.01140 -0.01141 2.62503 R18 2.62168 0.00190 0.00000 -0.01001 -0.00995 2.61173 R19 2.03699 0.00163 0.00000 0.00459 0.00459 2.04159 R20 2.70239 -0.00359 0.00000 -0.01188 -0.01184 2.69055 R21 2.07271 -0.00094 0.00000 0.00072 0.00072 2.07343 R22 2.07562 -0.00027 0.00000 0.00265 0.00265 2.07828 R23 2.70241 -0.00359 0.00000 -0.01188 -0.01184 2.69057 R24 2.03697 0.00164 0.00000 0.00461 0.00461 2.04158 R25 2.63640 -0.00146 0.00000 -0.01138 -0.01140 2.62500 A1 2.10057 -0.00011 0.00000 0.00307 0.00313 2.10370 A2 2.08885 -0.00032 0.00000 -0.00969 -0.00979 2.07906 A3 1.70534 0.00113 0.00000 0.00253 0.00256 1.70790 A4 2.02027 -0.00020 0.00000 0.00408 0.00412 2.02439 A5 1.64941 0.00031 0.00000 -0.00911 -0.00919 1.64022 A6 1.71571 0.00006 0.00000 0.01315 0.01324 1.72895 A7 2.06508 -0.00011 0.00000 0.00316 0.00310 2.06818 A8 2.10229 -0.00008 0.00000 -0.00570 -0.00587 2.09641 A9 2.09470 0.00005 0.00000 -0.00333 -0.00352 2.09117 A10 2.06505 -0.00011 0.00000 0.00316 0.00310 2.06815 A11 2.09471 0.00005 0.00000 -0.00335 -0.00354 2.09118 A12 2.10230 -0.00008 0.00000 -0.00570 -0.00586 2.09644 A13 2.10044 -0.00010 0.00000 0.00312 0.00318 2.10362 A14 2.08883 -0.00032 0.00000 -0.00966 -0.00976 2.07907 A15 1.70541 0.00113 0.00000 0.00253 0.00256 1.70797 A16 2.02031 -0.00020 0.00000 0.00406 0.00410 2.02441 A17 1.64968 0.00031 0.00000 -0.00924 -0.00932 1.64036 A18 1.71562 0.00007 0.00000 0.01315 0.01323 1.72886 A19 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96857 A20 1.93066 -0.00057 0.00000 -0.00577 -0.00574 1.92491 A21 1.88199 0.00059 0.00000 0.00298 0.00300 1.88500 A22 1.93633 0.00054 0.00000 0.00173 0.00174 1.93807 A23 1.90287 0.00005 0.00000 0.00064 0.00067 1.90354 A24 1.83793 -0.00013 0.00000 0.00032 0.00031 1.83824 A25 1.96839 -0.00044 0.00000 0.00026 0.00017 1.96856 A26 1.88200 0.00060 0.00000 0.00302 0.00305 1.88504 A27 1.93067 -0.00058 0.00000 -0.00581 -0.00578 1.92489 A28 1.90288 0.00005 0.00000 0.00063 0.00066 1.90355 A29 1.93630 0.00055 0.00000 0.00177 0.00177 1.93807 A30 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A31 1.79571 0.00234 0.00000 0.01191 0.01191 1.80762 A32 1.87389 -0.00033 0.00000 -0.00518 -0.00511 1.86878 A33 1.53378 0.00095 0.00000 0.01017 0.00982 1.54360 A34 1.90474 -0.00104 0.00000 0.00229 0.00216 1.90690 A35 1.98582 0.00117 0.00000 0.02798 0.02792 2.01375 A36 2.26116 -0.00151 0.00000 -0.03780 -0.03776 2.22340 A37 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A38 1.91245 0.00062 0.00000 0.00443 0.00447 1.91693 A39 1.90453 0.00032 0.00000 0.00995 0.00989 1.91443 A40 1.87078 0.00096 0.00000 0.00816 0.00776 1.87854 A41 1.95707 -0.00267 0.00000 -0.03496 -0.03495 1.92212 A42 1.91245 0.00062 0.00000 0.00441 0.00445 1.91691 A43 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A44 1.87393 -0.00034 0.00000 -0.00525 -0.00518 1.86875 A45 1.53355 0.00095 0.00000 0.01028 0.00992 1.54347 A46 1.79581 0.00235 0.00000 0.01189 0.01189 1.80769 A47 2.26131 -0.00151 0.00000 -0.03792 -0.03788 2.22343 A48 1.90474 -0.00104 0.00000 0.00230 0.00217 1.90691 A49 1.98573 0.00117 0.00000 0.02809 0.02803 2.01376 A50 1.86697 0.00055 0.00000 -0.00233 -0.00278 1.86419 D1 0.60017 0.00134 0.00000 -0.01192 -0.01191 0.58826 D2 -2.76073 0.00062 0.00000 -0.04242 -0.04243 -2.80316 D3 -2.96078 -0.00040 0.00000 -0.01786 -0.01779 -2.97857 D4 -0.03849 -0.00112 0.00000 -0.04836 -0.04831 -0.08680 D5 -1.14258 0.00029 0.00000 -0.00344 -0.00336 -1.14594 D6 1.77971 -0.00043 0.00000 -0.03394 -0.03388 1.74583 D7 -0.56919 -0.00118 0.00000 0.01207 0.01204 -0.55715 D8 1.53275 -0.00099 0.00000 0.01506 0.01505 1.54780 D9 -2.74917 -0.00111 0.00000 0.01404 0.01404 -2.73514 D10 2.97603 0.00053 0.00000 0.02095 0.02094 2.99697 D11 -1.20522 0.00072 0.00000 0.02394 0.02395 -1.18127 D12 0.79605 0.00059 0.00000 0.02292 0.02294 0.81898 D13 1.20507 0.00033 0.00000 0.01006 0.01001 1.21508 D14 -2.97618 0.00052 0.00000 0.01305 0.01302 -2.96316 D15 -0.97492 0.00039 0.00000 0.01203 0.01201 -0.96291 D16 0.99576 -0.00028 0.00000 -0.00272 -0.00268 0.99308 D17 -3.00090 -0.00161 0.00000 -0.04057 -0.04057 -3.04146 D18 -1.01278 -0.00004 0.00000 -0.00858 -0.00841 -1.02119 D19 -1.12445 -0.00043 0.00000 -0.00442 -0.00443 -1.12888 D20 1.16208 -0.00176 0.00000 -0.04228 -0.04232 1.11976 D21 -3.13299 -0.00019 0.00000 -0.01029 -0.01016 3.14004 D22 3.11899 -0.00031 0.00000 -0.00888 -0.00886 3.11012 D23 -0.87767 -0.00164 0.00000 -0.04674 -0.04675 -0.92442 D24 1.11044 -0.00007 0.00000 -0.01475 -0.01459 1.09586 D25 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00008 D26 2.92314 -0.00073 0.00000 -0.03062 -0.03068 2.89246 D27 -2.92340 0.00074 0.00000 0.03072 0.03078 -2.89261 D28 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D29 -0.60025 -0.00134 0.00000 0.01192 0.01191 -0.58834 D30 2.96097 0.00039 0.00000 0.01772 0.01765 2.97862 D31 1.14284 -0.00030 0.00000 0.00330 0.00322 1.14605 D32 2.76065 -0.00062 0.00000 0.04241 0.04243 2.80308 D33 0.03869 0.00112 0.00000 0.04821 0.04816 0.08685 D34 -1.77945 0.00042 0.00000 0.03379 0.03373 -1.74572 D35 0.56998 0.00117 0.00000 -0.01228 -0.01226 0.55772 D36 2.75000 0.00111 0.00000 -0.01427 -0.01427 2.73573 D37 -1.53194 0.00098 0.00000 -0.01526 -0.01525 -1.54719 D38 -2.97551 -0.00053 0.00000 -0.02103 -0.02102 -2.99653 D39 -0.79549 -0.00059 0.00000 -0.02302 -0.02303 -0.81853 D40 1.20575 -0.00072 0.00000 -0.02400 -0.02401 1.18174 D41 -1.20450 -0.00033 0.00000 -0.01021 -0.01016 -1.21466 D42 0.97551 -0.00039 0.00000 -0.01220 -0.01217 0.96334 D43 2.97676 -0.00052 0.00000 -0.01319 -0.01315 2.96361 D44 1.01287 0.00004 0.00000 0.00871 0.00854 1.02141 D45 -0.99561 0.00028 0.00000 0.00282 0.00279 -0.99282 D46 3.00113 0.00160 0.00000 0.04058 0.04057 3.04170 D47 3.13302 0.00020 0.00000 0.01044 0.01031 -3.13986 D48 1.12454 0.00043 0.00000 0.00455 0.00456 1.12910 D49 -1.16191 0.00176 0.00000 0.04230 0.04234 -1.11957 D50 -1.11033 0.00007 0.00000 0.01485 0.01469 -1.09564 D51 -3.11881 0.00031 0.00000 0.00896 0.00894 -3.10987 D52 0.87793 0.00163 0.00000 0.04671 0.04672 0.92465 D53 -0.00053 0.00000 0.00000 0.00015 0.00015 -0.00038 D54 -2.09046 -0.00050 0.00000 -0.00424 -0.00425 -2.09471 D55 2.17638 -0.00067 0.00000 -0.00596 -0.00598 2.17040 D56 -2.17746 0.00068 0.00000 0.00624 0.00627 -2.17119 D57 2.01581 0.00017 0.00000 0.00185 0.00186 2.01767 D58 -0.00054 0.00000 0.00000 0.00013 0.00013 -0.00041 D59 2.08938 0.00050 0.00000 0.00450 0.00451 2.09389 D60 -0.00054 0.00000 0.00000 0.00011 0.00011 -0.00043 D61 -2.01689 -0.00017 0.00000 -0.00161 -0.00163 -2.01852 D62 -1.90281 -0.00032 0.00000 -0.03268 -0.03265 -1.93545 D63 0.08329 0.00001 0.00000 -0.03190 -0.03180 0.05149 D64 2.75023 -0.00275 0.00000 -0.05666 -0.05692 2.69331 D65 -0.00011 0.00000 0.00000 -0.00005 -0.00005 -0.00016 D66 -1.78023 -0.00027 0.00000 0.00924 0.00919 -1.77104 D67 1.93463 0.00206 0.00000 0.01220 0.01217 1.94680 D68 -1.93471 -0.00207 0.00000 -0.01236 -0.01232 -1.94703 D69 2.56836 -0.00233 0.00000 -0.00307 -0.00308 2.56527 D70 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D71 1.78023 0.00026 0.00000 -0.00937 -0.00931 1.77091 D72 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 D73 -2.56822 0.00233 0.00000 0.00289 0.00290 -2.56532 D74 1.94114 0.00147 0.00000 0.06293 0.06291 2.00406 D75 -2.19308 -0.00124 0.00000 0.02883 0.02879 -2.16429 D76 -0.13284 -0.00015 0.00000 0.05052 0.05052 -0.08232 D77 0.13286 0.00015 0.00000 -0.05059 -0.05058 0.08227 D78 -1.94113 -0.00148 0.00000 -0.06300 -0.06299 -2.00411 D79 2.19311 0.00123 0.00000 -0.02890 -0.02887 2.16424 D80 1.90286 0.00032 0.00000 0.03276 0.03273 1.93558 D81 -0.08333 -0.00001 0.00000 0.03207 0.03196 -0.05137 D82 -2.75042 0.00275 0.00000 0.05687 0.05713 -2.69328 Item Value Threshold Converged? Maximum Force 0.003900 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.217337 0.001800 NO RMS Displacement 0.035003 0.001200 NO Predicted change in Energy=-9.700232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065849 -1.365633 0.348098 2 6 0 0.706140 -0.705713 1.509618 3 6 0 0.705897 0.705394 1.509751 4 6 0 1.065473 1.365628 0.348367 5 6 0 2.110444 0.779151 -0.578018 6 6 0 2.110459 -0.778695 -0.578400 7 1 0 0.923845 -2.443311 0.285267 8 1 0 0.213631 -1.246567 2.314276 9 1 0 0.213146 1.245928 2.314476 10 1 0 0.923164 2.443275 0.285713 11 1 0 1.982411 1.173758 -1.594935 12 1 0 3.095666 -1.137658 -0.250202 13 1 0 1.982013 -1.172816 -1.595458 14 1 0 3.095504 1.137968 -0.249216 15 6 0 -0.701436 0.691010 -0.956495 16 8 0 -1.813474 1.149102 -0.261418 17 6 0 -2.486562 -0.000101 0.242001 18 6 0 -0.701405 -0.691059 -0.956532 19 1 0 -0.339100 1.347098 -1.734595 20 1 0 -2.453691 -0.000103 1.338720 21 1 0 -3.530038 -0.000159 -0.105370 22 1 0 -0.339023 -1.347112 -1.734638 23 8 0 -1.813350 -1.149252 -0.261404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383479 0.000000 3 C 2.401699 1.411107 0.000000 4 C 2.731261 2.401682 1.383480 0.000000 5 C 2.559095 2.921491 2.517334 1.514631 0.000000 6 C 1.514630 2.517390 2.921590 2.559104 1.557847 7 H 1.088808 2.136744 3.385440 3.812093 3.540839 8 H 2.146231 1.087457 2.167887 3.378460 4.008340 9 H 3.378461 2.167889 1.087457 2.146246 3.490579 10 H 3.812090 3.385434 2.136750 1.088807 2.219228 11 H 3.326255 3.847015 3.389385 2.157316 1.098285 12 H 2.128402 2.998896 3.493605 3.278172 2.179973 13 H 2.157300 3.389326 3.846877 3.325988 2.204962 14 H 3.277850 3.493095 2.998551 2.128370 1.098728 15 C 3.009160 3.164462 2.839570 2.297769 2.838606 16 O 3.871163 3.595186 3.111454 2.950773 3.954015 17 C 3.807303 3.506863 3.506665 3.807031 4.734145 18 C 2.297889 2.839593 3.164353 3.009083 3.195510 19 H 3.697350 3.978878 3.468368 2.512349 2.767761 20 H 3.902969 3.242164 3.241908 3.902631 5.011232 21 H 4.815842 4.588159 4.587981 4.815597 5.713647 22 H 2.512329 3.468278 3.978781 3.697361 3.443640 23 O 2.950949 3.111443 3.594900 3.870926 4.383508 6 7 8 9 10 6 C 0.000000 7 H 2.219216 0.000000 8 H 3.490620 2.460381 0.000000 9 H 4.008445 4.270043 2.492495 0.000000 10 H 3.540826 4.886585 4.270062 2.460415 0.000000 11 H 2.204953 4.211759 4.926305 4.291737 2.504099 12 H 1.098727 2.590032 3.859344 4.535193 4.222564 13 H 1.098288 2.504197 4.291693 4.926134 4.211422 14 H 2.179971 4.222242 4.534609 3.859036 2.590180 15 C 3.195270 3.742657 3.910178 3.441459 2.693109 16 O 4.383393 4.549419 4.059875 3.278992 3.076268 17 C 4.734117 4.195476 3.624781 3.624384 4.195024 18 C 2.838528 2.693305 3.441521 3.909963 3.742518 19 H 3.443272 4.476838 4.840037 4.087809 2.622319 20 H 5.011289 4.299625 3.101611 3.101082 4.299077 21 H 5.713588 5.094965 4.628530 4.628155 5.094539 22 H 2.767661 2.622309 4.087694 4.839842 4.476825 23 O 3.953995 3.076634 3.279063 4.059400 4.549076 11 12 13 14 15 11 H 0.000000 12 H 2.896600 0.000000 13 H 2.346575 1.746761 0.000000 14 H 1.746774 2.275626 2.896887 0.000000 15 C 2.800658 4.273274 3.329117 3.888029 0.000000 16 O 4.023384 5.415631 4.645072 4.909006 1.389104 17 C 4.972323 5.718179 4.971888 5.718037 2.258473 18 C 3.329860 3.887943 2.800187 4.273423 1.382069 19 H 2.332158 4.491665 3.428833 3.747878 1.080361 20 H 5.446400 5.883372 5.446110 5.883052 2.969182 21 H 5.829578 6.724199 5.829082 6.724123 3.033664 22 H 3.429776 3.747601 2.331729 4.492001 2.211514 23 O 4.645695 4.909043 4.023063 5.415567 2.259661 16 17 18 19 20 16 O 0.000000 17 C 1.423778 0.000000 18 C 2.259662 2.258471 0.000000 19 H 2.093618 3.214572 2.211500 0.000000 20 H 2.071470 1.097211 2.969193 3.966322 0.000000 21 H 2.071652 1.099778 3.033643 3.827736 1.801089 22 H 3.251994 3.214570 1.080359 2.694211 3.966331 23 O 2.298353 1.423790 1.389089 3.251995 2.071467 21 22 23 21 H 0.000000 22 H 3.827711 0.000000 23 O 2.071661 2.093611 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079926 -1.365650 0.295427 2 6 0 0.772046 -0.705698 1.471729 3 6 0 0.771855 0.705409 1.471846 4 6 0 1.079651 1.365611 0.295661 5 6 0 2.082538 0.779083 -0.676095 6 6 0 2.082486 -0.778764 -0.676447 7 1 0 0.935243 -2.443324 0.238970 8 1 0 0.315650 -1.246521 2.297426 9 1 0 0.315254 1.245974 2.297600 10 1 0 0.934741 2.443261 0.239352 11 1 0 1.909594 1.173676 -1.686350 12 1 0 3.081253 -1.137753 -0.392209 13 1 0 1.909097 -1.172898 -1.686809 14 1 0 3.081208 1.137872 -0.391260 15 6 0 -0.743351 0.691029 -0.929633 16 8 0 -1.823491 1.149170 -0.185984 17 6 0 -2.473653 -0.000002 0.346780 18 6 0 -0.743366 -0.691040 -0.929646 19 1 0 -0.415818 1.347091 -1.723033 20 1 0 -2.392230 0.000015 1.440965 21 1 0 -3.531494 -0.000031 0.045975 22 1 0 -0.415832 -1.347119 -1.723028 23 8 0 -1.823441 -1.149184 -0.185932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282085 1.0116316 0.9431715 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 650.1539000056 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000011 -0.008546 0.000002 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) = -500.490149602 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 -0.000539246 0.000004957 -0.000934615 2 6 0.000392956 0.000457827 0.000596249 3 6 0.000393647 -0.000458803 0.000596933 4 6 -0.000540185 -0.000002526 -0.000934938 5 6 0.000500086 0.000109354 0.000201612 6 6 0.000500850 -0.000109384 0.000202360 7 1 0.000218694 -0.000046186 0.000258980 8 1 0.000031220 0.000000478 0.000052950 9 1 0.000032366 -0.000000405 0.000053365 10 1 0.000219622 0.000046376 0.000259845 11 1 -0.000090745 -0.000019586 0.000022872 12 1 0.000050039 -0.000021463 -0.000074246 13 1 -0.000089822 0.000019150 0.000022829 14 1 0.000049948 0.000021988 -0.000075100 15 6 0.000668628 0.001225191 0.000487148 16 8 -0.000619737 -0.000155512 0.000095327 17 6 -0.000491388 -0.000001237 0.000084954 18 6 0.000668896 -0.001228962 0.000484348 19 1 -0.000239947 -0.000254018 -0.000523502 20 1 -0.000191551 -0.000000077 -0.000208572 21 1 -0.000063337 0.000000131 -0.000241329 22 1 -0.000240136 0.000254217 -0.000524183 23 8 -0.000620859 0.000158490 0.000096711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228962 RMS 0.000400276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851632 RMS 0.000235038 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 0.00189 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03484 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05188 Eigenvalues --- 0.05190 0.05463 0.07199 0.07239 0.07504 Eigenvalues --- 0.07567 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10655 0.10971 0.11803 Eigenvalues --- 0.11867 0.12691 0.14572 0.18643 0.19023 Eigenvalues --- 0.23549 0.25514 0.25891 0.26124 0.28656 Eigenvalues --- 0.29806 0.29978 0.30414 0.31514 0.31908 Eigenvalues --- 0.32090 0.32740 0.33970 0.35270 0.35275 Eigenvalues --- 0.35972 0.36062 0.37504 0.38797 0.39118 Eigenvalues --- 0.41532 0.41741 0.43844 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D73 D82 1 -0.56218 -0.56207 -0.17455 0.17454 0.15432 D64 R18 D29 D1 D7 1 -0.15432 0.12450 -0.11764 0.11763 -0.11196 RFO step: Lambda0=7.409653924D-06 Lambda=-1.88603698D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02394157 RMS(Int)= 0.00047474 Iteration 2 RMS(Cart)= 0.00056896 RMS(Int)= 0.00011900 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 0.00051 0.00000 -0.00036 -0.00038 2.61401 R2 2.86224 0.00018 0.00000 0.00065 0.00067 2.86291 R3 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R4 4.34238 0.00050 0.00000 0.02108 0.02107 4.36345 R5 2.66661 -0.00030 0.00000 0.00077 0.00072 2.66733 R6 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R7 2.61440 0.00051 0.00000 -0.00038 -0.00040 2.61400 R8 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R9 2.86224 0.00018 0.00000 0.00062 0.00065 2.86289 R10 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R11 4.34215 0.00050 0.00000 0.02161 0.02160 4.36375 R12 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R14 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R15 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R16 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R17 2.62503 0.00072 0.00000 0.00071 0.00072 2.62574 R18 2.61173 0.00085 0.00000 0.00046 0.00046 2.61219 R19 2.04159 0.00014 0.00000 0.00087 0.00087 2.04246 R20 2.69055 0.00008 0.00000 0.00001 -0.00001 2.69054 R21 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R22 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R23 2.69057 0.00007 0.00000 -0.00004 -0.00006 2.69051 R24 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R25 2.62500 0.00072 0.00000 0.00078 0.00079 2.62578 A1 2.10370 -0.00013 0.00000 0.00016 0.00015 2.10385 A2 2.07906 -0.00001 0.00000 -0.00174 -0.00178 2.07728 A3 1.70790 0.00034 0.00000 -0.00016 -0.00013 1.70777 A4 2.02439 0.00000 0.00000 -0.00023 -0.00020 2.02420 A5 1.64022 -0.00002 0.00000 -0.00091 -0.00095 1.63927 A6 1.72895 -0.00001 0.00000 0.00560 0.00562 1.73457 A7 2.06818 0.00000 0.00000 0.00063 0.00064 2.06882 A8 2.09641 0.00003 0.00000 0.00037 0.00036 2.09678 A9 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A10 2.06815 0.00000 0.00000 0.00067 0.00069 2.06884 A11 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A12 2.09644 0.00003 0.00000 0.00034 0.00033 2.09676 A13 2.10362 -0.00013 0.00000 0.00029 0.00028 2.10390 A14 2.07907 -0.00001 0.00000 -0.00175 -0.00178 2.07729 A15 1.70797 0.00034 0.00000 -0.00030 -0.00027 1.70770 A16 2.02441 0.00000 0.00000 -0.00024 -0.00020 2.02421 A17 1.64036 -0.00002 0.00000 -0.00113 -0.00117 1.63919 A18 1.72886 -0.00001 0.00000 0.00568 0.00569 1.73455 A19 1.96857 0.00000 0.00000 0.00042 0.00041 1.96897 A20 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A21 1.88500 0.00006 0.00000 0.00085 0.00085 1.88585 A22 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A23 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A24 1.83824 0.00000 0.00000 -0.00005 -0.00005 1.83819 A25 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A26 1.88504 0.00007 0.00000 0.00078 0.00079 1.88583 A27 1.92489 -0.00007 0.00000 -0.00134 -0.00134 1.92355 A28 1.90355 -0.00002 0.00000 0.00127 0.00126 1.90481 A29 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A30 1.83822 0.00000 0.00000 -0.00001 -0.00002 1.83820 A31 1.80762 0.00078 0.00000 0.00147 0.00159 1.80921 A32 1.86878 -0.00012 0.00000 -0.00121 -0.00120 1.86758 A33 1.54360 -0.00001 0.00000 0.00352 0.00348 1.54708 A34 1.90690 -0.00029 0.00000 0.00032 0.00011 1.90700 A35 2.01375 0.00004 0.00000 0.00361 0.00371 2.01746 A36 2.22340 -0.00006 0.00000 -0.00593 -0.00586 2.21754 A37 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A38 1.91693 0.00009 0.00000 -0.00182 -0.00166 1.91527 A39 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A40 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A41 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A42 1.91691 0.00009 0.00000 -0.00178 -0.00161 1.91530 A43 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A44 1.86875 -0.00012 0.00000 -0.00110 -0.00109 1.86766 A45 1.54347 0.00000 0.00000 0.00374 0.00371 1.54718 A46 1.80769 0.00078 0.00000 0.00144 0.00156 1.80925 A47 2.22343 -0.00006 0.00000 -0.00602 -0.00595 2.21748 A48 1.90691 -0.00029 0.00000 0.00027 0.00006 1.90697 A49 2.01376 0.00005 0.00000 0.00356 0.00367 2.01742 A50 1.86419 0.00037 0.00000 0.00225 0.00143 1.86561 D1 0.58826 0.00023 0.00000 -0.00248 -0.00248 0.58578 D2 -2.80316 0.00020 0.00000 -0.00014 -0.00016 -2.80332 D3 -2.97857 -0.00011 0.00000 -0.00736 -0.00734 -2.98591 D4 -0.08680 -0.00014 0.00000 -0.00503 -0.00502 -0.09182 D5 -1.14594 0.00008 0.00000 -0.00135 -0.00131 -1.14724 D6 1.74583 0.00005 0.00000 0.00099 0.00101 1.74684 D7 -0.55715 -0.00022 0.00000 0.00212 0.00212 -0.55502 D8 1.54780 -0.00020 0.00000 0.00451 0.00451 1.55230 D9 -2.73514 -0.00020 0.00000 0.00422 0.00422 -2.73091 D10 2.99697 0.00011 0.00000 0.00721 0.00722 3.00420 D11 -1.18127 0.00013 0.00000 0.00960 0.00960 -1.17166 D12 0.81898 0.00014 0.00000 0.00932 0.00932 0.82830 D13 1.21508 0.00014 0.00000 0.00140 0.00142 1.21650 D14 -2.96316 0.00016 0.00000 0.00380 0.00380 -2.95936 D15 -0.96291 0.00016 0.00000 0.00351 0.00352 -0.95939 D16 0.99308 -0.00011 0.00000 -0.00035 -0.00039 0.99269 D17 -3.04146 -0.00020 0.00000 -0.00561 -0.00560 -3.04706 D18 -1.02119 -0.00009 0.00000 -0.00086 -0.00072 -1.02191 D19 -1.12888 -0.00003 0.00000 -0.00030 -0.00033 -1.12921 D20 1.11976 -0.00012 0.00000 -0.00557 -0.00554 1.11422 D21 3.14004 -0.00001 0.00000 -0.00081 -0.00066 3.13938 D22 3.11012 -0.00003 0.00000 -0.00077 -0.00083 3.10930 D23 -0.92442 -0.00012 0.00000 -0.00603 -0.00603 -0.93045 D24 1.09586 -0.00001 0.00000 -0.00128 -0.00115 1.09470 D25 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00003 D26 2.89246 -0.00002 0.00000 0.00250 0.00249 2.89495 D27 -2.89261 0.00002 0.00000 -0.00241 -0.00239 -2.89500 D28 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D29 -0.58834 -0.00023 0.00000 0.00268 0.00267 -0.58567 D30 2.97862 0.00011 0.00000 0.00724 0.00722 2.98584 D31 1.14605 -0.00008 0.00000 0.00122 0.00119 1.14724 D32 2.80308 -0.00020 0.00000 0.00033 0.00034 2.80341 D33 0.08685 0.00014 0.00000 0.00489 0.00488 0.09173 D34 -1.74572 -0.00005 0.00000 -0.00113 -0.00115 -1.74687 D35 0.55772 0.00022 0.00000 -0.00292 -0.00292 0.55480 D36 2.73573 0.00020 0.00000 -0.00503 -0.00503 2.73070 D37 -1.54719 0.00020 0.00000 -0.00534 -0.00534 -1.55253 D38 -2.99653 -0.00011 0.00000 -0.00770 -0.00771 -3.00424 D39 -0.81853 -0.00014 0.00000 -0.00982 -0.00982 -0.82834 D40 1.18174 -0.00013 0.00000 -0.01012 -0.01012 1.17162 D41 -1.21466 -0.00014 0.00000 -0.00192 -0.00194 -1.21660 D42 0.96334 -0.00016 0.00000 -0.00404 -0.00405 0.95929 D43 2.96361 -0.00016 0.00000 -0.00435 -0.00435 2.95926 D44 1.02141 0.00009 0.00000 0.00056 0.00042 1.02183 D45 -0.99282 0.00011 0.00000 0.00003 0.00007 -0.99275 D46 3.04170 0.00020 0.00000 0.00531 0.00529 3.04699 D47 -3.13986 0.00001 0.00000 0.00058 0.00042 -3.13943 D48 1.12910 0.00003 0.00000 0.00005 0.00008 1.12917 D49 -1.11957 0.00012 0.00000 0.00532 0.00529 -1.11427 D50 -1.09564 0.00001 0.00000 0.00100 0.00087 -1.09477 D51 -3.10987 0.00003 0.00000 0.00047 0.00053 -3.10934 D52 0.92465 0.00012 0.00000 0.00575 0.00575 0.93040 D53 -0.00038 0.00000 0.00000 0.00051 0.00051 0.00013 D54 -2.09471 -0.00007 0.00000 -0.00163 -0.00162 -2.09633 D55 2.17040 -0.00007 0.00000 -0.00175 -0.00175 2.16864 D56 -2.17119 0.00007 0.00000 0.00281 0.00281 -2.16838 D57 2.01767 0.00000 0.00000 0.00068 0.00068 2.01835 D58 -0.00041 0.00000 0.00000 0.00055 0.00055 0.00013 D59 2.09389 0.00007 0.00000 0.00272 0.00271 2.09660 D60 -0.00043 0.00000 0.00000 0.00058 0.00058 0.00015 D61 -2.01852 0.00000 0.00000 0.00045 0.00045 -2.01807 D62 -1.93545 -0.00018 0.00000 -0.04160 -0.04158 -1.97704 D63 0.05149 -0.00006 0.00000 -0.04213 -0.04213 0.00936 D64 2.69331 -0.00058 0.00000 -0.04736 -0.04742 2.64589 D65 -0.00016 0.00000 0.00000 0.00019 0.00019 0.00004 D66 -1.77104 0.00013 0.00000 -0.00109 -0.00108 -1.77212 D67 1.94680 0.00071 0.00000 0.00144 0.00148 1.94828 D68 -1.94703 -0.00071 0.00000 -0.00106 -0.00110 -1.94813 D69 2.56527 -0.00057 0.00000 -0.00234 -0.00238 2.56289 D70 -0.00008 0.00000 0.00000 0.00019 0.00019 0.00011 D71 1.77091 -0.00013 0.00000 0.00112 0.00111 1.77202 D72 0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00013 D73 -2.56532 0.00057 0.00000 0.00237 0.00240 -2.56292 D74 2.00406 0.00016 0.00000 0.06498 0.06488 2.06894 D75 -2.16429 0.00022 0.00000 0.06469 0.06478 -2.09951 D76 -0.08232 0.00009 0.00000 0.06724 0.06723 -0.01509 D77 0.08227 -0.00009 0.00000 -0.06713 -0.06712 0.01515 D78 -2.00411 -0.00016 0.00000 -0.06484 -0.06474 -2.06886 D79 2.16424 -0.00022 0.00000 -0.06458 -0.06467 2.09957 D80 1.93558 0.00018 0.00000 0.04139 0.04138 1.97696 D81 -0.05137 0.00006 0.00000 0.04183 0.04183 -0.00954 D82 -2.69328 0.00058 0.00000 0.04739 0.04744 -2.64584 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178813 0.001800 NO RMS Displacement 0.023900 0.001200 NO Predicted change in Energy=-9.433731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079321 -1.366503 0.354044 2 6 0 0.729132 -0.705872 1.517827 3 6 0 0.729077 0.705618 1.517991 4 6 0 1.079250 1.366569 0.354396 5 6 0 2.114487 0.779303 -0.582917 6 6 0 2.114599 -0.778923 -0.583044 7 1 0 0.942224 -2.445226 0.297285 8 1 0 0.244808 -1.246233 2.327774 9 1 0 0.244697 1.245745 2.328060 10 1 0 0.942006 2.445286 0.297874 11 1 0 1.973316 1.172682 -1.598605 12 1 0 3.103378 -1.139103 -0.266919 13 1 0 1.973618 -1.172150 -1.598816 14 1 0 3.103264 1.139566 -0.266877 15 6 0 -0.708477 0.691209 -0.941876 16 8 0 -1.815591 1.149417 -0.238311 17 6 0 -2.517555 -0.000243 0.222835 18 6 0 -0.708333 -0.691104 -0.942026 19 1 0 -0.352006 1.342625 -1.727220 20 1 0 -2.548315 -0.000398 1.319460 21 1 0 -3.540063 -0.000243 -0.185066 22 1 0 -0.351814 -1.342226 -1.727598 23 8 0 -1.815459 -1.149663 -0.238664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383277 0.000000 3 C 2.402317 1.411490 0.000000 4 C 2.733072 2.402325 1.383268 0.000000 5 C 2.560068 2.921999 2.517658 1.514976 0.000000 6 C 1.514986 2.517640 2.921965 2.560054 1.558227 7 H 1.088881 2.135529 3.385760 3.814685 3.542111 8 H 2.146273 1.087462 2.167945 3.378942 4.008817 9 H 3.378932 2.167941 1.087463 2.146259 3.491056 10 H 3.814675 3.385764 2.135525 1.088880 2.219460 11 H 3.325587 3.845661 3.388134 2.156654 1.098317 12 H 2.129345 3.001675 3.496599 3.280475 2.181294 13 H 2.156665 3.388159 3.845696 3.325661 2.204556 14 H 3.280590 3.496758 3.001805 2.129353 1.098795 15 C 3.018246 3.173120 2.849161 2.309199 2.847058 16 O 3.880884 3.605792 3.123602 2.962863 3.962481 17 C 3.849858 3.565935 3.565991 3.849999 4.765789 18 C 2.309041 2.849105 3.173116 3.018307 3.203025 19 H 3.704016 3.986920 3.479355 2.526300 2.776751 20 H 3.994748 3.358377 3.358447 3.994893 5.095949 21 H 4.847269 4.650138 4.650183 4.847396 5.721880 22 H 2.526256 3.479392 3.986958 3.704080 3.448742 23 O 2.962782 3.123644 3.605908 3.881042 4.391344 6 7 8 9 10 6 C 0.000000 7 H 2.219461 0.000000 8 H 3.491039 2.459037 0.000000 9 H 4.008783 4.270113 2.491978 0.000000 10 H 3.542106 4.890512 4.270115 2.459022 0.000000 11 H 2.204561 4.212696 4.924971 4.290940 2.505944 12 H 1.098794 2.587445 3.862037 4.538004 4.223548 13 H 1.098315 2.505932 4.290965 4.925012 4.212778 14 H 2.181289 4.223637 4.538174 3.862174 2.587448 15 C 3.203093 3.754671 3.918296 3.450875 2.708848 16 O 4.391325 4.562222 4.070526 3.292465 3.093721 17 C 4.765778 4.237164 3.689704 3.689783 4.237311 18 C 2.847021 2.708722 3.450832 3.918305 3.754718 19 H 3.448804 4.485696 4.847819 4.100090 2.644113 20 H 5.095919 4.382452 3.220301 3.220413 4.382618 21 H 5.721882 5.128499 4.710850 4.710913 5.128624 22 H 2.776780 2.644105 4.100148 4.847864 4.485727 23 O 3.962500 3.093629 3.292512 4.070663 4.562362 11 12 13 14 15 11 H 0.000000 12 H 2.897374 0.000000 13 H 2.344832 1.746825 0.000000 14 H 1.746820 2.278669 2.897273 0.000000 15 C 2.802699 4.282037 3.331262 3.896924 0.000000 16 O 4.025762 5.425348 4.647446 4.918948 1.389482 17 C 4.986113 5.756019 4.986223 5.756092 2.259961 18 C 3.331071 3.896872 2.802791 4.281992 1.382313 19 H 2.335068 4.497903 3.427697 3.756691 1.080823 20 H 5.507846 5.979538 5.507923 5.979660 2.996159 21 H 5.811299 6.740847 5.811432 6.740895 3.011436 22 H 3.427482 3.756753 2.335197 4.497840 2.208942 23 O 4.647316 4.918930 4.025870 5.425423 2.260249 16 17 18 19 20 16 O 0.000000 17 C 1.423772 0.000000 18 C 2.260255 2.259973 0.000000 19 H 2.096726 3.208678 2.208970 0.000000 20 H 2.070172 1.097057 2.996152 3.988702 0.000000 21 H 2.073248 1.100866 3.011474 3.787511 1.801989 22 H 3.250985 3.208667 1.080828 2.684851 3.988694 23 O 2.299080 1.423759 1.389505 3.250999 2.070179 21 22 23 21 H 0.000000 22 H 3.787513 0.000000 23 O 2.073234 2.096726 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091895 -1.366526 0.293773 2 6 0 0.795401 -0.705676 1.472257 3 6 0 0.795467 0.705814 1.472189 4 6 0 1.092059 1.366546 0.293674 5 6 0 2.083257 0.779038 -0.689948 6 6 0 2.083237 -0.779189 -0.689821 7 1 0 0.952256 -2.445246 0.243529 8 1 0 0.348618 -1.245862 2.303616 9 1 0 0.348721 1.246116 2.303493 10 1 0 0.952458 2.445266 0.243316 11 1 0 1.895769 1.172264 -1.698175 12 1 0 3.085422 -1.139404 -0.419232 13 1 0 1.895874 -1.172568 -1.698010 14 1 0 3.085494 1.139265 -0.419564 15 6 0 -0.753187 0.691133 -0.919289 16 8 0 -1.826897 1.149553 -0.165857 17 6 0 -2.507107 0.000029 0.327130 18 6 0 -0.753161 -0.691180 -0.919216 19 1 0 -0.432989 1.342390 -1.720236 20 1 0 -2.487634 0.000054 1.424014 21 1 0 -3.547216 0.000053 -0.033536 22 1 0 -0.433030 -1.342461 -1.720177 23 8 0 -1.826966 -1.149528 -0.165834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294027 1.0021210 0.9342757 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 648.8465966441 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000064 -0.002193 0.000024 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) = -500.490276797 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.000055920 -0.000021774 0.000091548 2 6 0.000112584 -0.000066383 -0.000099929 3 6 0.000114160 0.000065712 -0.000097562 4 6 0.000050470 0.000024152 0.000088648 5 6 -0.000067094 -0.000080728 -0.000035894 6 6 -0.000071227 0.000079032 -0.000036178 7 1 -0.000003331 0.000012901 -0.000035087 8 1 -0.000006131 -0.000015794 -0.000026976 9 1 -0.000005089 0.000016148 -0.000026514 10 1 -0.000001537 -0.000012530 -0.000034005 11 1 0.000024789 -0.000015325 0.000009858 12 1 -0.000041787 0.000015519 0.000016433 13 1 0.000024666 0.000015085 0.000009418 14 1 -0.000042100 -0.000015331 0.000016465 15 6 -0.000086970 -0.000198060 -0.000084109 16 8 0.000051029 -0.000159484 0.000188020 17 6 -0.000012294 0.000001746 0.000305301 18 6 -0.000096882 0.000197769 -0.000092026 19 1 0.000047763 0.000072422 0.000104172 20 1 -0.000162454 -0.000000090 -0.000376442 21 1 0.000007587 0.000000214 -0.000180810 22 1 0.000048520 -0.000072398 0.000105588 23 8 0.000059409 0.000157197 0.000190083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376442 RMS 0.000099485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371341 RMS 0.000069607 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 0.00083 0.00189 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07932 0.08525 0.09189 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10968 0.11804 Eigenvalues --- 0.11870 0.12686 0.14570 0.18639 0.19000 Eigenvalues --- 0.23518 0.25513 0.25890 0.26094 0.28656 Eigenvalues --- 0.29780 0.29950 0.30413 0.31514 0.31907 Eigenvalues --- 0.32079 0.32721 0.33951 0.35269 0.35275 Eigenvalues --- 0.35972 0.36062 0.37483 0.38797 0.39114 Eigenvalues --- 0.41530 0.41726 0.43834 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D73 D82 1 0.56192 0.56183 0.17433 -0.17433 -0.15275 D64 R18 D29 D1 D7 1 0.15274 -0.12460 0.11762 -0.11761 0.11192 RFO step: Lambda0=2.197274745D-07 Lambda=-1.56728000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03949942 RMS(Int)= 0.00176714 Iteration 2 RMS(Cart)= 0.00213084 RMS(Int)= 0.00050125 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00050124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 -0.00015 0.00000 -0.00013 -0.00021 2.61380 R2 2.86291 -0.00005 0.00000 -0.00024 -0.00012 2.86279 R3 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R4 4.36345 0.00002 0.00000 -0.00074 -0.00078 4.36267 R5 2.66733 0.00005 0.00000 -0.00019 -0.00036 2.66697 R6 2.05501 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R7 2.61400 -0.00015 0.00000 0.00012 0.00004 2.61404 R8 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R9 2.86289 -0.00005 0.00000 -0.00004 0.00007 2.86296 R10 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R11 4.36375 0.00002 0.00000 -0.00525 -0.00528 4.35847 R12 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R13 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07558 R14 2.07642 -0.00004 0.00000 -0.00019 -0.00019 2.07623 R15 2.07642 -0.00004 0.00000 -0.00016 -0.00016 2.07626 R16 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07561 R17 2.62574 0.00005 0.00000 0.00031 0.00036 2.62610 R18 2.61219 -0.00010 0.00000 0.00000 -0.00003 2.61217 R19 2.04246 -0.00002 0.00000 0.00060 0.00060 2.04306 R20 2.69054 -0.00012 0.00000 -0.00288 -0.00296 2.68757 R21 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R22 2.08034 0.00006 0.00000 0.00403 0.00403 2.08436 R23 2.69051 -0.00011 0.00000 -0.00255 -0.00265 2.68787 R24 2.04247 -0.00002 0.00000 0.00050 0.00050 2.04297 R25 2.62578 0.00005 0.00000 -0.00026 -0.00023 2.62555 A1 2.10385 -0.00002 0.00000 0.00100 0.00096 2.10481 A2 2.07728 0.00002 0.00000 -0.00002 -0.00013 2.07716 A3 1.70777 0.00006 0.00000 -0.00351 -0.00339 1.70438 A4 2.02420 0.00000 0.00000 -0.00085 -0.00070 2.02350 A5 1.63927 -0.00007 0.00000 0.00167 0.00150 1.64077 A6 1.73457 0.00000 0.00000 0.00169 0.00172 1.73629 A7 2.06882 0.00000 0.00000 -0.00001 0.00007 2.06889 A8 2.09678 -0.00003 0.00000 0.00032 0.00028 2.09706 A9 2.09070 0.00002 0.00000 0.00043 0.00038 2.09108 A10 2.06884 0.00000 0.00000 -0.00031 -0.00023 2.06862 A11 2.09069 0.00002 0.00000 0.00051 0.00046 2.09115 A12 2.09676 -0.00003 0.00000 0.00046 0.00042 2.09718 A13 2.10390 -0.00002 0.00000 0.00039 0.00035 2.10425 A14 2.07729 0.00002 0.00000 -0.00015 -0.00026 2.07703 A15 1.70770 0.00006 0.00000 -0.00245 -0.00233 1.70537 A16 2.02421 0.00000 0.00000 -0.00098 -0.00084 2.02337 A17 1.63919 -0.00007 0.00000 0.00269 0.00252 1.64171 A18 1.73455 0.00000 0.00000 0.00169 0.00172 1.73626 A19 1.96897 0.00001 0.00000 0.00002 -0.00003 1.96895 A20 1.92355 0.00002 0.00000 -0.00018 -0.00017 1.92338 A21 1.88585 -0.00003 0.00000 -0.00008 -0.00006 1.88579 A22 1.93703 -0.00001 0.00000 -0.00010 -0.00006 1.93697 A23 1.90480 0.00000 0.00000 0.00035 0.00034 1.90514 A24 1.83819 0.00001 0.00000 -0.00001 -0.00001 1.83818 A25 1.96898 0.00002 0.00000 0.00000 -0.00005 1.96893 A26 1.88583 -0.00003 0.00000 0.00015 0.00016 1.88599 A27 1.92355 0.00002 0.00000 -0.00024 -0.00022 1.92333 A28 1.90481 0.00000 0.00000 0.00027 0.00026 1.90507 A29 1.93702 -0.00001 0.00000 -0.00002 0.00003 1.93705 A30 1.83820 0.00001 0.00000 -0.00017 -0.00018 1.83803 A31 1.80921 0.00017 0.00000 -0.00681 -0.00628 1.80294 A32 1.86758 0.00000 0.00000 0.00068 0.00070 1.86828 A33 1.54708 -0.00014 0.00000 -0.00021 -0.00032 1.54676 A34 1.90700 -0.00006 0.00000 -0.00091 -0.00180 1.90520 A35 2.01746 -0.00004 0.00000 0.00385 0.00432 2.02178 A36 2.21754 0.00009 0.00000 0.00045 0.00069 2.21823 A37 1.86561 0.00010 0.00000 0.00173 -0.00170 1.86391 A38 1.91527 0.00006 0.00000 -0.00184 -0.00112 1.91415 A39 1.91551 -0.00001 0.00000 0.00208 0.00272 1.91823 A40 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87726 A41 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A42 1.91530 0.00006 0.00000 -0.00216 -0.00144 1.91385 A43 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A44 1.86766 0.00000 0.00000 -0.00048 -0.00046 1.86720 A45 1.54718 -0.00014 0.00000 -0.00174 -0.00185 1.54533 A46 1.80925 0.00017 0.00000 -0.00695 -0.00642 1.80283 A47 2.21748 0.00009 0.00000 0.00127 0.00151 2.21899 A48 1.90697 -0.00005 0.00000 -0.00053 -0.00143 1.90554 A49 2.01742 -0.00004 0.00000 0.00430 0.00476 2.02219 A50 1.86561 0.00010 0.00000 0.00167 -0.00180 1.86381 D1 0.58578 0.00000 0.00000 -0.00175 -0.00174 0.58404 D2 -2.80332 -0.00002 0.00000 0.00167 0.00162 -2.80169 D3 -2.98591 0.00000 0.00000 -0.00162 -0.00156 -2.98747 D4 -0.09182 -0.00001 0.00000 0.00180 0.00181 -0.09002 D5 -1.14724 0.00004 0.00000 -0.00179 -0.00164 -1.14888 D6 1.74684 0.00003 0.00000 0.00163 0.00173 1.74857 D7 -0.55502 0.00000 0.00000 0.00244 0.00247 -0.55255 D8 1.55230 -0.00001 0.00000 0.00288 0.00287 1.55518 D9 -2.73091 -0.00001 0.00000 0.00264 0.00264 -2.72828 D10 3.00420 -0.00001 0.00000 0.00213 0.00217 3.00637 D11 -1.17166 -0.00002 0.00000 0.00258 0.00258 -1.16909 D12 0.82830 -0.00002 0.00000 0.00233 0.00234 0.83064 D13 1.21650 0.00003 0.00000 -0.00048 -0.00042 1.21608 D14 -2.95936 0.00001 0.00000 -0.00004 -0.00001 -2.95937 D15 -0.95939 0.00002 0.00000 -0.00028 -0.00025 -0.95964 D16 0.99269 -0.00003 0.00000 0.00211 0.00195 0.99464 D17 -3.04706 0.00001 0.00000 0.00272 0.00278 -3.04428 D18 -1.02191 -0.00005 0.00000 0.00607 0.00665 -1.01526 D19 -1.12921 -0.00001 0.00000 0.00133 0.00123 -1.12799 D20 1.11422 0.00003 0.00000 0.00194 0.00205 1.11627 D21 3.13938 -0.00003 0.00000 0.00529 0.00592 -3.13789 D22 3.10930 0.00000 0.00000 0.00156 0.00133 3.11063 D23 -0.93045 0.00004 0.00000 0.00217 0.00216 -0.92829 D24 1.09470 -0.00002 0.00000 0.00551 0.00603 1.10073 D25 -0.00003 0.00000 0.00000 0.00037 0.00037 0.00034 D26 2.89495 -0.00002 0.00000 0.00342 0.00338 2.89833 D27 -2.89500 0.00002 0.00000 -0.00302 -0.00297 -2.89797 D28 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D29 -0.58567 0.00000 0.00000 0.00028 0.00027 -0.58540 D30 2.98584 0.00000 0.00000 0.00248 0.00242 2.98826 D31 1.14724 -0.00004 0.00000 0.00204 0.00189 1.14913 D32 2.80341 0.00002 0.00000 -0.00279 -0.00275 2.80067 D33 0.09173 0.00001 0.00000 -0.00059 -0.00060 0.09114 D34 -1.74687 -0.00003 0.00000 -0.00103 -0.00112 -1.74799 D35 0.55480 0.00000 0.00000 0.00065 0.00062 0.55542 D36 2.73070 0.00001 0.00000 0.00040 0.00040 2.73110 D37 -1.55253 0.00001 0.00000 0.00025 0.00026 -1.55227 D38 -3.00424 0.00001 0.00000 -0.00130 -0.00134 -3.00558 D39 -0.82834 0.00002 0.00000 -0.00155 -0.00156 -0.82991 D40 1.17162 0.00002 0.00000 -0.00170 -0.00170 1.16992 D41 -1.21660 -0.00003 0.00000 0.00180 0.00174 -1.21486 D42 0.95929 -0.00002 0.00000 0.00155 0.00152 0.96081 D43 2.95926 -0.00001 0.00000 0.00140 0.00138 2.96063 D44 1.02183 0.00005 0.00000 -0.00472 -0.00530 1.01653 D45 -0.99275 0.00003 0.00000 -0.00089 -0.00073 -0.99348 D46 3.04699 -0.00001 0.00000 -0.00143 -0.00149 3.04550 D47 -3.13943 0.00002 0.00000 -0.00418 -0.00481 3.13894 D48 1.12917 0.00001 0.00000 -0.00035 -0.00024 1.12893 D49 -1.11427 -0.00003 0.00000 -0.00089 -0.00101 -1.11528 D50 -1.09477 0.00001 0.00000 -0.00433 -0.00483 -1.09960 D51 -3.10934 0.00000 0.00000 -0.00049 -0.00026 -3.10961 D52 0.93040 -0.00004 0.00000 -0.00103 -0.00103 0.92937 D53 0.00013 0.00000 0.00000 -0.00182 -0.00182 -0.00169 D54 -2.09633 0.00002 0.00000 -0.00220 -0.00218 -2.09850 D55 2.16864 0.00003 0.00000 -0.00214 -0.00213 2.16651 D56 -2.16838 -0.00003 0.00000 -0.00152 -0.00154 -2.16992 D57 2.01835 0.00000 0.00000 -0.00190 -0.00189 2.01645 D58 0.00013 0.00000 0.00000 -0.00185 -0.00185 -0.00171 D59 2.09660 -0.00002 0.00000 -0.00167 -0.00169 2.09491 D60 0.00015 0.00000 0.00000 -0.00204 -0.00204 -0.00190 D61 -2.01807 0.00000 0.00000 -0.00199 -0.00200 -2.02006 D62 -1.97704 -0.00013 0.00000 -0.08243 -0.08226 -2.05930 D63 0.00936 -0.00006 0.00000 -0.08537 -0.08527 -0.07590 D64 2.64589 -0.00005 0.00000 -0.07987 -0.07996 2.56594 D65 0.00004 0.00000 0.00000 -0.00072 -0.00072 -0.00068 D66 -1.77212 0.00014 0.00000 0.00142 0.00143 -1.77069 D67 1.94828 0.00018 0.00000 -0.00925 -0.00903 1.93925 D68 -1.94813 -0.00018 0.00000 0.00726 0.00704 -1.94110 D69 2.56289 -0.00003 0.00000 0.00939 0.00918 2.57208 D70 0.00011 0.00000 0.00000 -0.00128 -0.00128 -0.00117 D71 1.77202 -0.00014 0.00000 -0.00022 -0.00024 1.77179 D72 -0.00013 0.00000 0.00000 0.00191 0.00191 0.00178 D73 -2.56292 0.00003 0.00000 -0.00876 -0.00855 -2.57147 D74 2.06894 0.00016 0.00000 0.13450 0.13408 2.20301 D75 -2.09951 0.00019 0.00000 0.13383 0.13421 -1.96529 D76 -0.01509 0.00010 0.00000 0.13783 0.13773 0.12265 D77 0.01515 -0.00011 0.00000 -0.13859 -0.13849 -0.12334 D78 -2.06886 -0.00016 0.00000 -0.13546 -0.13504 -2.20389 D79 2.09957 -0.00019 0.00000 -0.13458 -0.13496 1.96461 D80 1.97696 0.00013 0.00000 0.08321 0.08304 2.06001 D81 -0.00954 0.00007 0.00000 0.08739 0.08728 0.07774 D82 -2.64584 0.00005 0.00000 0.07896 0.07904 -2.56681 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301464 0.001800 NO RMS Displacement 0.039385 0.001200 NO Predicted change in Energy=-9.027450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095106 -1.366572 0.356952 2 6 0 0.758699 -0.706020 1.524705 3 6 0 0.757933 0.705280 1.524796 4 6 0 1.093305 1.366074 0.356736 5 6 0 2.116761 0.779238 -0.593754 6 6 0 2.116836 -0.778674 -0.594588 7 1 0 0.959186 -2.445612 0.302619 8 1 0 0.287371 -1.246845 2.341743 9 1 0 0.286055 1.245551 2.341871 10 1 0 0.956927 2.445077 0.302688 11 1 0 1.962608 1.173035 -1.607429 12 1 0 3.109980 -1.139251 -0.293232 13 1 0 1.960986 -1.171482 -1.608405 14 1 0 3.109255 1.139656 -0.290141 15 6 0 -0.712052 0.691053 -0.909963 16 8 0 -1.803110 1.147663 -0.180384 17 6 0 -2.554201 0.000466 0.197061 18 6 0 -0.712758 -0.691246 -0.910062 19 1 0 -0.367796 1.343013 -1.700726 20 1 0 -2.707843 0.000715 1.281953 21 1 0 -3.526629 0.000273 -0.323505 22 1 0 -0.367980 -1.344071 -1.699817 23 8 0 -1.803077 -1.147188 -0.179510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383165 0.000000 3 C 2.402107 1.411300 0.000000 4 C 2.732646 2.402017 1.383289 0.000000 5 C 2.559711 2.922019 2.517963 1.515014 0.000000 6 C 1.514921 2.518178 2.922418 2.559800 1.557912 7 H 1.088923 2.135385 3.385608 3.814428 3.541627 8 H 2.146197 1.087286 2.167861 3.378924 4.008593 9 H 3.379002 2.167898 1.087277 2.146379 3.490963 10 H 3.814538 3.385562 2.135425 1.088930 2.218972 11 H 3.325802 3.845843 3.388344 2.156593 1.098351 12 H 2.129350 3.003516 3.498521 3.281171 2.181146 13 H 2.156487 3.387997 3.845324 3.324731 2.204334 14 H 3.279742 3.496470 3.001899 2.129265 1.098693 15 C 3.017402 3.168996 2.844136 2.306402 2.847796 16 O 3.874243 3.592540 3.108422 2.953883 3.958788 17 C 3.900231 3.638279 3.637289 3.898036 4.801017 18 C 2.308628 2.844908 3.168873 3.016489 3.204458 19 H 3.703508 3.983835 3.475337 2.523588 2.777814 20 H 4.145783 3.546169 3.544994 4.143544 5.234613 21 H 4.867414 4.720039 4.719187 4.865381 5.703303 22 H 2.524168 3.474775 3.983171 3.702654 3.450472 23 O 2.955569 3.108324 3.590970 3.872089 4.387237 6 7 8 9 10 6 C 0.000000 7 H 2.218968 0.000000 8 H 3.491155 2.458943 0.000000 9 H 4.008995 4.270402 2.492396 0.000000 10 H 3.541618 4.890689 4.270402 2.459106 0.000000 11 H 2.204269 4.213045 4.925261 4.291044 2.505600 12 H 1.098711 2.586027 3.862873 4.539339 4.223524 13 H 1.098367 2.505798 4.290726 4.924644 4.211876 14 H 2.181186 4.222358 4.537095 3.861238 2.586133 15 C 3.203461 3.755271 3.915084 3.446463 2.707879 16 O 4.387291 4.557981 4.057697 3.276579 3.087790 17 C 4.801288 4.282328 3.772264 3.770610 4.279638 18 C 2.848469 2.709944 3.447200 3.914573 3.754348 19 H 3.449419 4.486419 4.845427 4.096293 2.642556 20 H 5.235110 4.515607 3.413337 3.411227 4.512693 21 H 5.703415 5.147515 4.817203 4.815757 5.145042 22 H 2.777682 2.642823 4.095503 4.844496 4.485871 23 O 3.959017 3.090057 3.276679 4.055495 4.555711 11 12 13 14 15 11 H 0.000000 12 H 2.896592 0.000000 13 H 2.344518 1.746684 0.000000 14 H 1.746757 2.278909 2.897878 0.000000 15 C 2.805810 4.282324 3.331965 3.897153 0.000000 16 O 4.027125 5.420440 4.646084 4.913598 1.389671 17 C 5.003266 5.798473 5.002009 5.797401 2.257416 18 C 3.334584 3.898015 2.804856 4.283023 1.382299 19 H 2.338457 4.498622 3.428474 3.757790 1.081143 20 H 5.615690 6.134149 5.614817 6.132478 3.043722 21 H 5.758086 6.733796 5.756553 6.733072 2.956849 22 H 3.431618 3.757212 2.337141 4.499694 2.209974 23 O 4.647878 4.914380 4.026227 5.419677 2.258988 16 17 18 19 20 16 O 0.000000 17 C 1.422203 0.000000 18 C 2.258956 2.257233 0.000000 19 H 2.099935 3.191300 2.209606 0.000000 20 H 2.066993 1.095717 3.043699 4.021686 0.000000 21 H 2.075453 1.102998 2.956368 3.698366 1.802195 22 H 3.252231 3.191471 1.081094 2.687084 4.021735 23 O 2.294850 1.422358 1.389383 3.251958 2.066919 21 22 23 21 H 0.000000 22 H 3.698453 0.000000 23 O 2.075579 2.099905 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100963 -1.366505 0.289405 2 6 0 0.811293 -0.706806 1.470097 3 6 0 0.810177 0.704494 1.471150 4 6 0 1.098471 1.366139 0.291065 5 6 0 2.083300 0.780204 -0.699924 6 6 0 2.083732 -0.777707 -0.701790 7 1 0 0.963252 -2.445547 0.239831 8 1 0 0.373104 -1.248291 2.304947 9 1 0 0.371170 1.244103 2.306774 10 1 0 0.959773 2.445139 0.243218 11 1 0 1.888691 1.174617 -1.706375 12 1 0 3.088209 -1.138205 -0.440572 13 1 0 1.887619 -1.169899 -1.708832 14 1 0 3.087037 1.140699 -0.435950 15 6 0 -0.755861 0.691442 -0.902973 16 8 0 -1.817029 1.147276 -0.130105 17 6 0 -2.552160 -0.000373 0.276276 18 6 0 -0.756225 -0.690856 -0.903957 19 1 0 -0.443622 1.344011 -1.706423 20 1 0 -2.662355 -0.000871 1.366438 21 1 0 -3.544601 -0.000497 -0.205042 22 1 0 -0.443097 -1.343073 -1.707281 23 8 0 -1.816386 -1.147574 -0.130748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399596 0.9975011 0.9284073 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 648.5642307529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000388 -0.000515 -0.000151 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490424548 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001490 -0.000060311 0.000121681 2 6 0.000111094 -0.000181940 -0.000120843 3 6 0.000102048 0.000194390 -0.000159178 4 6 0.000044825 0.000041401 0.000164731 5 6 -0.000224638 -0.000068309 -0.000067440 6 6 -0.000189116 0.000076084 -0.000065334 7 1 -0.000027392 0.000010864 -0.000007120 8 1 -0.000130509 0.000003576 -0.000060707 9 1 -0.000137429 -0.000005124 -0.000062818 10 1 -0.000044611 -0.000014812 -0.000017765 11 1 -0.000008156 -0.000021098 0.000004610 12 1 -0.000007751 -0.000024424 0.000033048 13 1 -0.000007997 0.000021919 0.000007082 14 1 -0.000003832 0.000023439 0.000033590 15 6 0.000063811 0.000041629 -0.000619593 16 8 -0.000140798 0.000479470 0.000792054 17 6 -0.000052597 -0.000022362 0.000164927 18 6 0.000179761 -0.000037247 -0.000561859 19 1 0.000202152 -0.000015138 0.000090816 20 1 0.000089585 0.000003113 -0.000217150 21 1 0.000222658 -0.000003400 -0.000314394 22 1 0.000187788 0.000019354 0.000074002 23 8 -0.000227406 -0.000461073 0.000787658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792054 RMS 0.000214185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465341 RMS 0.000107054 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 -0.00007 0.00022 0.00189 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07547 0.07929 0.08525 0.09189 0.09482 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11873 0.12670 0.14569 0.18627 0.18990 Eigenvalues --- 0.23390 0.25511 0.25890 0.25955 0.28655 Eigenvalues --- 0.29606 0.29901 0.30413 0.31513 0.31906 Eigenvalues --- 0.32035 0.32720 0.33948 0.35269 0.35274 Eigenvalues --- 0.35972 0.36062 0.37398 0.38796 0.39101 Eigenvalues --- 0.41528 0.41665 0.43832 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D73 D64 1 -0.56185 -0.56168 -0.17475 0.17470 -0.15237 D82 R18 D1 D29 D7 1 0.15231 0.12435 0.11768 -0.11765 -0.11199 RFO step: Lambda0=6.737387013D-09 Lambda=-4.52273205D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05907206 RMS(Int)= 0.03276054 Iteration 2 RMS(Cart)= 0.04439091 RMS(Int)= 0.00459117 Iteration 3 RMS(Cart)= 0.00273967 RMS(Int)= 0.00388909 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00388909 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00388909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61380 -0.00015 0.00000 -0.00010 -0.00057 2.61323 R2 2.86279 -0.00009 0.00000 -0.00006 0.00083 2.86362 R3 2.05777 -0.00001 0.00000 0.00020 0.00020 2.05797 R4 4.36267 -0.00028 0.00000 -0.03888 -0.03924 4.32343 R5 2.66697 0.00020 0.00000 -0.00036 -0.00132 2.66565 R6 2.05467 0.00001 0.00000 -0.00093 -0.00093 2.05375 R7 2.61404 -0.00017 0.00000 -0.00231 -0.00276 2.61128 R8 2.05466 0.00001 0.00000 -0.00076 -0.00076 2.05389 R9 2.86296 -0.00011 0.00000 -0.00156 -0.00068 2.86229 R10 2.05778 -0.00001 0.00000 0.00007 0.00007 2.05784 R11 4.35847 -0.00028 0.00000 -0.00200 -0.00242 4.35605 R12 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94585 R13 2.07558 -0.00001 0.00000 0.00026 0.00026 2.07585 R14 2.07623 0.00001 0.00000 0.00030 0.00030 2.07653 R15 2.07626 0.00001 0.00000 -0.00004 -0.00004 2.07622 R16 2.07561 -0.00001 0.00000 0.00010 0.00010 2.07571 R17 2.62610 0.00042 0.00000 0.00471 0.00478 2.63088 R18 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R19 2.04306 -0.00001 0.00000 0.00089 0.00089 2.04395 R20 2.68757 0.00008 0.00000 -0.00357 -0.00438 2.68319 R21 2.07060 -0.00023 0.00000 -0.00723 -0.00723 2.06338 R22 2.08436 -0.00005 0.00000 0.00946 0.00946 2.09383 R23 2.68787 0.00005 0.00000 -0.00640 -0.00689 2.68097 R24 2.04297 -0.00001 0.00000 0.00170 0.00170 2.04467 R25 2.62555 0.00047 0.00000 0.00963 0.01008 2.63564 A1 2.10481 -0.00001 0.00000 0.00109 0.00074 2.10555 A2 2.07716 0.00001 0.00000 -0.00140 -0.00210 2.07505 A3 1.70438 -0.00004 0.00000 -0.00718 -0.00637 1.69801 A4 2.02350 0.00004 0.00000 -0.00094 0.00016 2.02366 A5 1.64077 -0.00005 0.00000 0.00975 0.00851 1.64927 A6 1.73629 0.00000 0.00000 0.00083 0.00110 1.73739 A7 2.06889 0.00001 0.00000 -0.00126 -0.00064 2.06825 A8 2.09706 -0.00003 0.00000 0.00038 0.00009 2.09715 A9 2.09108 0.00001 0.00000 -0.00022 -0.00063 2.09045 A10 2.06862 0.00002 0.00000 0.00106 0.00170 2.07032 A11 2.09115 0.00000 0.00000 -0.00084 -0.00126 2.08989 A12 2.09718 -0.00003 0.00000 -0.00054 -0.00084 2.09635 A13 2.10425 0.00000 0.00000 0.00522 0.00484 2.10909 A14 2.07703 0.00001 0.00000 -0.00014 -0.00091 2.07613 A15 1.70537 -0.00004 0.00000 -0.01564 -0.01483 1.69054 A16 2.02337 0.00003 0.00000 0.00039 0.00150 2.02487 A17 1.64171 -0.00005 0.00000 0.00257 0.00133 1.64304 A18 1.73626 -0.00001 0.00000 0.00061 0.00091 1.73717 A19 1.96895 0.00004 0.00000 -0.00012 -0.00043 1.96852 A20 1.92338 0.00000 0.00000 -0.00114 -0.00105 1.92233 A21 1.88579 -0.00004 0.00000 0.00132 0.00142 1.88720 A22 1.93697 -0.00001 0.00000 0.00011 0.00037 1.93734 A23 1.90514 -0.00001 0.00000 0.00045 0.00037 1.90551 A24 1.83818 0.00002 0.00000 -0.00059 -0.00063 1.83754 A25 1.96893 0.00003 0.00000 -0.00019 -0.00048 1.96846 A26 1.88599 -0.00004 0.00000 0.00013 0.00021 1.88621 A27 1.92333 0.00000 0.00000 -0.00109 -0.00100 1.92233 A28 1.90507 0.00000 0.00000 0.00117 0.00108 1.90614 A29 1.93705 -0.00001 0.00000 -0.00048 -0.00022 1.93682 A30 1.83803 0.00001 0.00000 0.00056 0.00052 1.83855 A31 1.80294 -0.00020 0.00000 -0.03148 -0.02712 1.77582 A32 1.86828 0.00001 0.00000 -0.00374 -0.00342 1.86486 A33 1.54676 -0.00002 0.00000 -0.00818 -0.00861 1.53815 A34 1.90520 0.00006 0.00000 -0.00369 -0.01095 1.89425 A35 2.02178 0.00005 0.00000 0.02021 0.02366 2.04544 A36 2.21823 -0.00001 0.00000 0.00721 0.00852 2.22674 A37 1.86391 -0.00027 0.00000 -0.01924 -0.04564 1.81827 A38 1.91415 -0.00014 0.00000 -0.00735 -0.00131 1.91284 A39 1.91823 -0.00018 0.00000 0.00553 0.01007 1.92830 A40 1.87726 0.00041 0.00000 -0.00752 -0.02905 1.84821 A41 1.92162 0.00022 0.00000 0.00795 0.00764 1.92926 A42 1.91385 -0.00014 0.00000 -0.00460 0.00143 1.91528 A43 1.91822 -0.00018 0.00000 0.00558 0.01010 1.92832 A44 1.86720 0.00001 0.00000 0.00573 0.00595 1.87315 A45 1.54533 -0.00001 0.00000 0.00429 0.00377 1.54910 A46 1.80283 -0.00018 0.00000 -0.02965 -0.02511 1.77773 A47 2.21899 -0.00001 0.00000 0.00044 0.00186 2.22085 A48 1.90554 0.00005 0.00000 -0.00696 -0.01381 1.89173 A49 2.02219 0.00006 0.00000 0.01653 0.02018 2.04237 A50 1.86381 -0.00027 0.00000 -0.01836 -0.04397 1.81984 D1 0.58404 -0.00009 0.00000 0.00027 0.00032 0.58436 D2 -2.80169 -0.00013 0.00000 -0.00477 -0.00511 -2.80680 D3 -2.98747 0.00001 0.00000 -0.00324 -0.00278 -2.99025 D4 -0.09002 -0.00003 0.00000 -0.00828 -0.00821 -0.09822 D5 -1.14888 0.00000 0.00000 -0.00707 -0.00597 -1.15485 D6 1.74857 -0.00005 0.00000 -0.01211 -0.01139 1.73717 D7 -0.55255 0.00008 0.00000 -0.00488 -0.00466 -0.55721 D8 1.55518 0.00007 0.00000 -0.00345 -0.00346 1.55172 D9 -2.72828 0.00007 0.00000 -0.00328 -0.00325 -2.73152 D10 3.00637 -0.00001 0.00000 -0.00134 -0.00110 3.00527 D11 -1.16909 -0.00002 0.00000 0.00009 0.00010 -1.16899 D12 0.83064 -0.00003 0.00000 0.00026 0.00031 0.83095 D13 1.21608 0.00000 0.00000 -0.00711 -0.00676 1.20933 D14 -2.95937 -0.00001 0.00000 -0.00568 -0.00556 -2.96493 D15 -0.95964 -0.00001 0.00000 -0.00551 -0.00535 -0.96499 D16 0.99464 0.00000 0.00000 0.00092 -0.00028 0.99436 D17 -3.04428 -0.00002 0.00000 0.00418 0.00441 -3.03987 D18 -1.01526 0.00002 0.00000 0.01970 0.02389 -0.99136 D19 -1.12799 0.00002 0.00000 -0.00097 -0.00167 -1.12966 D20 1.11627 0.00000 0.00000 0.00229 0.00303 1.11930 D21 -3.13789 0.00004 0.00000 0.01781 0.02251 -3.11538 D22 3.11063 0.00000 0.00000 -0.00232 -0.00395 3.10668 D23 -0.92829 -0.00002 0.00000 0.00094 0.00075 -0.92755 D24 1.10073 0.00002 0.00000 0.01646 0.02022 1.12095 D25 0.00034 0.00000 0.00000 -0.00376 -0.00376 -0.00342 D26 2.89833 -0.00005 0.00000 -0.00527 -0.00565 2.89268 D27 -2.89797 0.00005 0.00000 0.00117 0.00155 -2.89642 D28 0.00002 0.00000 0.00000 -0.00034 -0.00035 -0.00033 D29 -0.58540 0.00009 0.00000 0.01103 0.01100 -0.57440 D30 2.98826 -0.00002 0.00000 -0.00331 -0.00378 2.98448 D31 1.14913 0.00001 0.00000 0.00559 0.00443 1.15356 D32 2.80067 0.00014 0.00000 0.01259 0.01296 2.81362 D33 0.09114 0.00002 0.00000 -0.00175 -0.00182 0.08931 D34 -1.74799 0.00005 0.00000 0.00715 0.00639 -1.74160 D35 0.55542 -0.00008 0.00000 -0.01496 -0.01521 0.54021 D36 2.73110 -0.00007 0.00000 -0.01578 -0.01585 2.71525 D37 -1.55227 -0.00007 0.00000 -0.01635 -0.01637 -1.56863 D38 -3.00558 0.00002 0.00000 -0.00122 -0.00145 -3.00703 D39 -0.82991 0.00003 0.00000 -0.00204 -0.00208 -0.83199 D40 1.16992 0.00003 0.00000 -0.00260 -0.00261 1.16731 D41 -1.21486 -0.00001 0.00000 0.00087 0.00053 -1.21433 D42 0.96081 0.00001 0.00000 0.00005 -0.00010 0.96071 D43 2.96063 0.00000 0.00000 -0.00052 -0.00062 2.96001 D44 1.01653 -0.00002 0.00000 -0.02872 -0.03304 0.98349 D45 -0.99348 0.00000 0.00000 -0.00891 -0.00772 -1.00120 D46 3.04550 0.00002 0.00000 -0.01276 -0.01293 3.03257 D47 3.13894 -0.00004 0.00000 -0.02547 -0.03026 3.10868 D48 1.12893 -0.00002 0.00000 -0.00566 -0.00495 1.12399 D49 -1.11528 0.00000 0.00000 -0.00951 -0.01015 -1.12543 D50 -1.09960 -0.00001 0.00000 -0.02439 -0.02827 -1.12787 D51 -3.10961 0.00001 0.00000 -0.00458 -0.00296 -3.11256 D52 0.92937 0.00002 0.00000 -0.00843 -0.00816 0.92121 D53 -0.00169 0.00000 0.00000 0.01133 0.01132 0.00963 D54 -2.09850 0.00003 0.00000 0.01049 0.01062 -2.08789 D55 2.16651 0.00002 0.00000 0.00938 0.00947 2.17599 D56 -2.16992 -0.00002 0.00000 0.01284 0.01274 -2.15718 D57 2.01645 0.00001 0.00000 0.01200 0.01204 2.02849 D58 -0.00171 0.00000 0.00000 0.01089 0.01089 0.00918 D59 2.09491 -0.00003 0.00000 0.01323 0.01308 2.10800 D60 -0.00190 0.00000 0.00000 0.01238 0.01238 0.01048 D61 -2.02006 -0.00001 0.00000 0.01128 0.01123 -2.00883 D62 -2.05930 -0.00002 0.00000 -0.22278 -0.21925 -2.27855 D63 -0.07590 -0.00008 0.00000 -0.24373 -0.23995 -0.31585 D64 2.56594 0.00009 0.00000 -0.20311 -0.20152 2.36442 D65 -0.00068 0.00000 0.00000 0.00465 0.00465 0.00398 D66 -1.77069 0.00002 0.00000 -0.00607 -0.00627 -1.77696 D67 1.93925 -0.00018 0.00000 -0.03000 -0.02766 1.91159 D68 -1.94110 0.00019 0.00000 0.04458 0.04234 -1.89876 D69 2.57208 0.00021 0.00000 0.03385 0.03141 2.60349 D70 -0.00117 0.00001 0.00000 0.00993 0.01002 0.00885 D71 1.77179 -0.00003 0.00000 -0.00604 -0.00581 1.76598 D72 0.00178 -0.00001 0.00000 -0.01676 -0.01673 -0.01496 D73 -2.57147 -0.00021 0.00000 -0.04069 -0.03812 -2.60959 D74 2.20301 0.00014 0.00000 0.36734 0.36361 2.56663 D75 -1.96529 0.00022 0.00000 0.37601 0.37878 -1.58652 D76 0.12265 0.00015 0.00000 0.38141 0.37923 0.50188 D77 -0.12334 -0.00014 0.00000 -0.37553 -0.37340 -0.49674 D78 -2.20389 -0.00013 0.00000 -0.35970 -0.35597 -2.55986 D79 1.96461 -0.00021 0.00000 -0.37016 -0.37296 1.59165 D80 2.06001 0.00001 0.00000 0.21745 0.21415 2.27415 D81 0.07774 0.00006 0.00000 0.22811 0.22454 0.30228 D82 -2.56681 -0.00009 0.00000 0.21195 0.21084 -2.35597 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686046 0.001800 NO RMS Displacement 0.100631 0.001200 NO Predicted change in Energy=-4.824977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117698 -1.364124 0.360932 2 6 0 0.821099 -0.703706 1.539147 3 6 0 0.824952 0.706888 1.539491 4 6 0 1.128620 1.368253 0.364830 5 6 0 2.111141 0.779408 -0.626177 6 6 0 2.110611 -0.779463 -0.623253 7 1 0 0.978492 -2.443162 0.313150 8 1 0 0.370129 -1.242356 2.368369 9 1 0 0.376483 1.247103 2.369151 10 1 0 0.990136 2.447291 0.316420 11 1 0 1.913425 1.171276 -1.633167 12 1 0 3.112151 -1.140871 -0.352295 13 1 0 1.921849 -1.174424 -1.630673 14 1 0 3.116077 1.140519 -0.366994 15 6 0 -0.728986 0.691418 -0.820402 16 8 0 -1.764305 1.129431 0.000865 17 6 0 -2.608993 -0.004500 0.130389 18 6 0 -0.722716 -0.691502 -0.820069 19 1 0 -0.417205 1.352333 -1.617815 20 1 0 -3.070882 -0.006004 1.119775 21 1 0 -3.384725 -0.002522 -0.660757 22 1 0 -0.415458 -1.345160 -1.625694 23 8 0 -1.764029 -1.135994 -0.005614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382864 0.000000 3 C 2.400790 1.410600 0.000000 4 C 2.732402 2.401376 1.381827 0.000000 5 C 2.560478 2.924460 2.519854 1.514656 0.000000 6 C 1.515363 2.518840 2.922263 2.559942 1.558874 7 H 1.089028 2.133904 3.383829 3.814720 3.542624 8 H 2.145574 1.086796 2.166438 3.377093 4.010731 9 H 3.376515 2.166159 1.086873 2.144223 3.492817 10 H 3.813809 3.384142 2.133587 1.088965 2.219679 11 H 3.322329 3.843477 3.386177 2.155624 1.098490 12 H 2.129877 3.002929 3.496333 3.277860 2.182774 13 H 2.156186 3.388361 3.846097 3.328130 2.205063 14 H 3.285823 3.507344 3.011972 2.130121 1.098851 15 C 3.005170 3.149065 2.825608 2.305121 2.848121 16 O 3.827977 3.522928 3.041409 2.925495 3.941419 17 C 3.973657 3.773463 3.779368 3.988629 4.844231 18 C 2.287862 2.819471 3.149333 3.012312 3.198737 19 H 3.694660 3.965742 3.453714 2.514102 2.775630 20 H 4.468169 3.976202 3.982701 4.482671 5.524363 21 H 4.813483 4.797937 4.802681 4.827125 5.551321 22 H 2.509504 3.457854 3.970884 3.702563 3.449134 23 O 2.913889 3.042376 3.533609 3.843943 4.367014 6 7 8 9 10 6 C 0.000000 7 H 2.219557 0.000000 8 H 3.491897 2.456820 0.000000 9 H 4.008573 4.267038 2.489467 0.000000 10 H 3.542653 4.890468 4.267130 2.455754 0.000000 11 H 2.205492 4.210274 4.921349 4.287948 2.506306 12 H 1.098687 2.586750 3.864064 4.537903 4.221970 13 H 1.098418 2.505607 4.290080 4.924484 4.216169 14 H 2.182421 4.227840 4.549784 3.873400 2.587341 15 C 3.204009 3.745132 3.887904 3.421125 2.707552 16 O 4.364445 4.514851 3.973193 3.194620 3.069736 17 C 4.841819 4.341719 3.926323 3.935941 4.358855 18 C 2.841517 2.691953 3.415244 3.890701 3.751998 19 H 3.453052 4.481337 4.820993 4.066560 2.630743 20 H 5.521255 4.794561 3.863692 3.874989 4.812058 21 H 5.550114 5.093416 4.981137 4.988847 5.108412 22 H 2.775955 2.628273 4.071886 4.827607 4.486668 23 O 3.939725 3.054787 3.194017 3.987537 4.530901 11 12 13 14 15 11 H 0.000000 12 H 2.902343 0.000000 13 H 2.345716 1.747053 0.000000 14 H 1.746571 2.281440 2.895173 0.000000 15 C 2.805921 4.281441 3.341381 3.897664 0.000000 16 O 4.024614 5.390623 4.642994 4.894239 1.392200 17 C 4.994481 5.852846 4.999859 5.859598 2.218722 18 C 3.328710 3.889338 2.807849 4.277606 1.382933 19 H 2.337703 4.502661 3.443231 3.754131 1.081612 20 H 5.814465 6.456377 5.818723 6.465560 3.120122 21 H 5.513056 6.603059 5.520310 6.607062 2.749543 22 H 3.428732 3.755969 2.343540 4.498296 2.212339 23 O 4.636388 4.888491 4.028398 5.397086 2.252693 16 17 18 19 20 16 O 0.000000 17 C 1.419885 0.000000 18 C 2.252695 2.221122 0.000000 19 H 2.117662 3.114667 2.215174 0.000000 20 H 2.061144 1.091892 3.121984 4.047404 0.000000 21 H 2.084424 1.108005 2.754336 3.399672 1.807983 22 H 3.254026 3.113325 1.081993 2.697506 4.047495 23 O 2.265434 1.418711 1.394720 3.256516 2.061854 21 22 23 21 H 0.000000 22 H 3.398577 0.000000 23 O 2.083417 2.118267 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101247 -1.364883 0.285923 2 6 0 0.831676 -0.697230 1.466552 3 6 0 0.839016 0.713330 1.458979 4 6 0 1.118992 1.367437 0.274410 5 6 0 2.078527 0.770612 -0.734191 6 6 0 2.074213 -0.788213 -0.722598 7 1 0 0.958385 -2.443803 0.247136 8 1 0 0.397308 -1.230143 2.308250 9 1 0 0.409819 1.259258 2.295068 10 1 0 0.982162 2.446547 0.222993 11 1 0 1.860176 1.157445 -1.738862 12 1 0 3.080451 -1.150714 -0.471216 13 1 0 1.862864 -1.188219 -1.723521 14 1 0 3.089690 1.130543 -0.498667 15 6 0 -0.765328 0.688900 -0.866864 16 8 0 -1.781669 1.134099 -0.025990 17 6 0 -2.626173 0.003086 0.127946 18 6 0 -0.762465 -0.694008 -0.858985 19 1 0 -0.469131 1.344611 -1.674450 20 1 0 -3.066688 0.008218 1.127020 21 1 0 -3.418726 0.002719 -0.646350 22 1 0 -0.474210 -1.352880 -1.667382 23 8 0 -1.787122 -1.131320 -0.019891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697554 0.9967874 0.9246212 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 649.6482182900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003005 -0.000912 0.001186 Ang= 0.38 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) = -500.489932096 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 0.000115116 -0.000160497 -0.000064222 2 6 0.000200692 -0.000195797 0.000165749 3 6 0.000282144 0.000093281 0.000538167 4 6 -0.000218024 0.000295618 -0.000420964 5 6 -0.000050288 -0.000468120 0.000001028 6 6 -0.000348429 0.000421113 -0.000004163 7 1 0.000047273 0.000034114 -0.000126049 8 1 -0.000162043 0.000014201 -0.000046958 9 1 -0.000113944 -0.000005156 -0.000034111 10 1 0.000185235 -0.000002420 -0.000051262 11 1 -0.000038360 -0.000124227 0.000100291 12 1 -0.000090578 0.000017477 0.000093977 13 1 -0.000018646 0.000120113 0.000083994 14 1 -0.000123925 -0.000008725 0.000080393 15 6 0.003281446 0.001533761 -0.000372289 16 8 -0.005217953 0.001858446 -0.001721915 17 6 0.001611032 0.000214829 0.003283030 18 6 0.001969851 -0.001568778 -0.000713834 19 1 -0.000098992 -0.000006865 -0.000117788 20 1 0.000706513 -0.000100367 0.000677182 21 1 0.002267085 0.000074333 0.000291887 22 1 0.000018242 -0.000049514 0.000011010 23 8 -0.004203445 -0.001986819 -0.001653154 ------------------------------------------------------------------- Cartesian Forces: Max 0.005217953 RMS 0.001199617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002661077 RMS 0.000559305 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 0.00022 0.00188 0.00288 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 --- 0.03605 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05188 0.05472 0.07197 0.07202 0.07503 Eigenvalues --- 0.07547 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09514 0.09998 0.10655 0.10954 0.11804 Eigenvalues --- 0.11870 0.12546 0.14559 0.18548 0.18959 Eigenvalues --- 0.22671 0.25196 0.25519 0.25887 0.28330 Eigenvalues --- 0.28655 0.29879 0.30407 0.31508 0.31781 Eigenvalues --- 0.31909 0.32733 0.33953 0.35263 0.35271 Eigenvalues --- 0.35970 0.36061 0.36915 0.38793 0.39043 Eigenvalues --- 0.41435 0.41514 0.43829 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D69 D82 1 -0.56231 -0.56148 0.17503 -0.17470 0.15566 D64 R18 D29 D1 D7 1 -0.15492 0.12354 -0.11778 0.11776 -0.11206 RFO step: Lambda0=9.777416499D-06 Lambda=-1.71783302D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05531003 RMS(Int)= 0.00370193 Iteration 2 RMS(Cart)= 0.00444913 RMS(Int)= 0.00122984 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00122983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61323 0.00031 0.00000 -0.00002 -0.00020 2.61304 R2 2.86362 -0.00025 0.00000 -0.00182 -0.00152 2.86210 R3 2.05797 -0.00003 0.00000 -0.00026 -0.00026 2.05770 R4 4.32343 -0.00021 0.00000 0.02564 0.02554 4.34897 R5 2.66565 0.00053 0.00000 0.00266 0.00231 2.66796 R6 2.05375 0.00002 0.00000 0.00053 0.00053 2.05428 R7 2.61128 0.00056 0.00000 0.00179 0.00163 2.61291 R8 2.05389 0.00002 0.00000 0.00040 0.00040 2.05429 R9 2.86229 -0.00015 0.00000 -0.00057 -0.00029 2.86200 R10 2.05784 -0.00002 0.00000 -0.00013 -0.00013 2.05772 R11 4.35605 -0.00020 0.00000 -0.00005 -0.00017 4.35587 R12 2.94585 -0.00023 0.00000 -0.00342 -0.00268 2.94317 R13 2.07585 -0.00013 0.00000 -0.00034 -0.00034 2.07550 R14 2.07653 -0.00010 0.00000 -0.00024 -0.00024 2.07629 R15 2.07622 -0.00006 0.00000 0.00008 0.00008 2.07630 R16 2.07571 -0.00012 0.00000 -0.00032 -0.00032 2.07539 R17 2.63088 0.00266 0.00000 0.00338 0.00336 2.63424 R18 2.61337 0.00205 0.00000 0.00147 0.00128 2.61464 R19 2.04395 0.00005 0.00000 -0.00052 -0.00052 2.04344 R20 2.68319 -0.00059 0.00000 0.00161 0.00139 2.68459 R21 2.06338 0.00031 0.00000 0.00361 0.00361 2.06698 R22 2.09383 -0.00180 0.00000 -0.00759 -0.00759 2.08624 R23 2.68097 -0.00028 0.00000 0.00409 0.00400 2.68498 R24 2.04467 0.00003 0.00000 -0.00109 -0.00109 2.04358 R25 2.63564 0.00209 0.00000 -0.00141 -0.00127 2.63437 A1 2.10555 -0.00023 0.00000 -0.00027 -0.00038 2.10517 A2 2.07505 0.00012 0.00000 0.00271 0.00247 2.07753 A3 1.69801 0.00020 0.00000 0.00143 0.00171 1.69972 A4 2.02366 0.00012 0.00000 -0.00048 -0.00013 2.02353 A5 1.64927 -0.00013 0.00000 -0.00448 -0.00488 1.64439 A6 1.73739 -0.00010 0.00000 -0.00182 -0.00174 1.73565 A7 2.06825 0.00005 0.00000 0.00045 0.00065 2.06891 A8 2.09715 -0.00003 0.00000 -0.00032 -0.00041 2.09674 A9 2.09045 -0.00002 0.00000 -0.00023 -0.00036 2.09009 A10 2.07032 -0.00004 0.00000 -0.00123 -0.00102 2.06930 A11 2.08989 0.00003 0.00000 0.00035 0.00021 2.09010 A12 2.09635 0.00000 0.00000 0.00017 0.00007 2.09642 A13 2.10909 -0.00028 0.00000 -0.00234 -0.00245 2.10664 A14 2.07613 0.00013 0.00000 0.00184 0.00158 2.07771 A15 1.69054 0.00018 0.00000 0.00713 0.00740 1.69794 A16 2.02487 0.00013 0.00000 -0.00182 -0.00146 2.02341 A17 1.64304 -0.00013 0.00000 -0.00102 -0.00143 1.64161 A18 1.73717 -0.00002 0.00000 -0.00070 -0.00061 1.73656 A19 1.96852 0.00022 0.00000 0.00110 0.00099 1.96950 A20 1.92233 -0.00004 0.00000 0.00022 0.00026 1.92259 A21 1.88720 -0.00013 0.00000 -0.00127 -0.00123 1.88597 A22 1.93734 -0.00008 0.00000 -0.00072 -0.00064 1.93670 A23 1.90551 -0.00006 0.00000 0.00007 0.00004 1.90555 A24 1.83754 0.00008 0.00000 0.00054 0.00053 1.83807 A25 1.96846 0.00029 0.00000 0.00122 0.00112 1.96958 A26 1.88621 -0.00016 0.00000 -0.00110 -0.00107 1.88514 A27 1.92233 -0.00004 0.00000 0.00079 0.00082 1.92315 A28 1.90614 -0.00009 0.00000 -0.00060 -0.00064 1.90551 A29 1.93682 -0.00010 0.00000 -0.00038 -0.00029 1.93653 A30 1.83855 0.00009 0.00000 -0.00006 -0.00008 1.83847 A31 1.77582 0.00034 0.00000 0.01123 0.01254 1.78836 A32 1.86486 -0.00009 0.00000 0.00257 0.00268 1.86754 A33 1.53815 0.00032 0.00000 0.00670 0.00652 1.54467 A34 1.89425 -0.00016 0.00000 0.00950 0.00718 1.90143 A35 2.04544 0.00012 0.00000 -0.01505 -0.01389 2.03155 A36 2.22674 -0.00023 0.00000 -0.00560 -0.00514 2.22160 A37 1.81827 -0.00057 0.00000 0.03860 0.03007 1.84834 A38 1.91284 -0.00007 0.00000 0.00035 0.00196 1.91480 A39 1.92830 -0.00168 0.00000 -0.01583 -0.01417 1.91413 A40 1.84821 0.00237 0.00000 0.03162 0.02492 1.87313 A41 1.92926 0.00120 0.00000 0.00289 0.00273 1.93199 A42 1.91528 -0.00018 0.00000 -0.00252 -0.00093 1.91435 A43 1.92832 -0.00161 0.00000 -0.01546 -0.01381 1.91451 A44 1.87315 -0.00014 0.00000 -0.00431 -0.00425 1.86889 A45 1.54910 0.00028 0.00000 -0.00173 -0.00195 1.54715 A46 1.77773 0.00016 0.00000 0.00749 0.00894 1.78666 A47 2.22085 -0.00020 0.00000 -0.00091 -0.00040 2.22045 A48 1.89173 0.00000 0.00000 0.01199 0.00982 1.90154 A49 2.04237 0.00005 0.00000 -0.01230 -0.01113 2.03124 A50 1.81984 -0.00053 0.00000 0.03651 0.02834 1.84818 D1 0.58436 -0.00013 0.00000 -0.00292 -0.00290 0.58146 D2 -2.80680 -0.00013 0.00000 -0.00336 -0.00347 -2.81027 D3 -2.99025 -0.00008 0.00000 0.00207 0.00222 -2.98803 D4 -0.09822 -0.00008 0.00000 0.00163 0.00165 -0.09657 D5 -1.15485 -0.00005 0.00000 0.00156 0.00191 -1.15294 D6 1.73717 -0.00005 0.00000 0.00111 0.00134 1.73851 D7 -0.55721 0.00004 0.00000 0.00280 0.00287 -0.55434 D8 1.55172 0.00000 0.00000 0.00206 0.00205 1.55377 D9 -2.73152 0.00000 0.00000 0.00180 0.00180 -2.72972 D10 3.00527 0.00000 0.00000 -0.00281 -0.00272 3.00255 D11 -1.16899 -0.00004 0.00000 -0.00355 -0.00354 -1.17253 D12 0.83095 -0.00005 0.00000 -0.00381 -0.00379 0.82716 D13 1.20933 0.00015 0.00000 0.00166 0.00179 1.21112 D14 -2.96493 0.00011 0.00000 0.00091 0.00097 -2.96396 D15 -0.96499 0.00011 0.00000 0.00065 0.00072 -0.96427 D16 0.99436 -0.00003 0.00000 0.00064 0.00025 0.99461 D17 -3.03987 -0.00018 0.00000 -0.00196 -0.00185 -3.04171 D18 -0.99136 -0.00005 0.00000 -0.01433 -0.01297 -1.00433 D19 -1.12966 0.00020 0.00000 0.00156 0.00132 -1.12833 D20 1.11930 0.00005 0.00000 -0.00104 -0.00077 1.11853 D21 -3.11538 0.00018 0.00000 -0.01341 -0.01189 -3.12727 D22 3.10668 0.00012 0.00000 0.00340 0.00286 3.10954 D23 -0.92755 -0.00002 0.00000 0.00080 0.00076 -0.92678 D24 1.12095 0.00011 0.00000 -0.01157 -0.01035 1.11060 D25 -0.00342 0.00004 0.00000 0.00364 0.00364 0.00022 D26 2.89268 0.00001 0.00000 0.00043 0.00031 2.89299 D27 -2.89642 0.00004 0.00000 0.00410 0.00422 -2.89221 D28 -0.00033 0.00001 0.00000 0.00089 0.00089 0.00056 D29 -0.57440 0.00007 0.00000 -0.00435 -0.00437 -0.57877 D30 2.98448 0.00010 0.00000 0.00237 0.00222 2.98669 D31 1.15356 -0.00002 0.00000 -0.00162 -0.00199 1.15157 D32 2.81362 0.00010 0.00000 -0.00116 -0.00105 2.81257 D33 0.08931 0.00013 0.00000 0.00556 0.00554 0.09485 D34 -1.74160 0.00000 0.00000 0.00158 0.00133 -1.74027 D35 0.54021 -0.00002 0.00000 0.00498 0.00490 0.54511 D36 2.71525 0.00001 0.00000 0.00501 0.00499 2.72024 D37 -1.56863 0.00001 0.00000 0.00507 0.00507 -1.56356 D38 -3.00703 -0.00004 0.00000 -0.00071 -0.00079 -3.00781 D39 -0.83199 -0.00002 0.00000 -0.00068 -0.00070 -0.83269 D40 1.16731 -0.00002 0.00000 -0.00062 -0.00062 1.16669 D41 -1.21433 -0.00010 0.00000 -0.00236 -0.00248 -1.21681 D42 0.96071 -0.00008 0.00000 -0.00234 -0.00239 0.95831 D43 2.96001 -0.00008 0.00000 -0.00227 -0.00231 2.95770 D44 0.98349 0.00000 0.00000 0.01913 0.01769 1.00119 D45 -1.00120 0.00007 0.00000 0.00297 0.00335 -0.99785 D46 3.03257 0.00022 0.00000 0.00598 0.00589 3.03846 D47 3.10868 -0.00028 0.00000 0.01769 0.01612 3.12480 D48 1.12399 -0.00021 0.00000 0.00153 0.00178 1.12576 D49 -1.12543 -0.00006 0.00000 0.00454 0.00431 -1.12112 D50 -1.12787 -0.00018 0.00000 0.01547 0.01420 -1.11368 D51 -3.11256 -0.00011 0.00000 -0.00069 -0.00014 -3.11271 D52 0.92121 0.00004 0.00000 0.00232 0.00239 0.92360 D53 0.00963 -0.00002 0.00000 -0.00383 -0.00383 0.00580 D54 -2.08789 0.00006 0.00000 -0.00281 -0.00276 -2.09065 D55 2.17599 0.00006 0.00000 -0.00216 -0.00213 2.17386 D56 -2.15718 -0.00007 0.00000 -0.00438 -0.00441 -2.16159 D57 2.02849 0.00001 0.00000 -0.00337 -0.00335 2.02514 D58 0.00918 0.00001 0.00000 -0.00272 -0.00272 0.00646 D59 2.10800 -0.00008 0.00000 -0.00467 -0.00472 2.10328 D60 0.01048 -0.00001 0.00000 -0.00366 -0.00366 0.00683 D61 -2.00883 0.00000 0.00000 -0.00301 -0.00302 -2.01185 D62 -2.27855 0.00146 0.00000 0.12003 0.12092 -2.15763 D63 -0.31585 0.00145 0.00000 0.13138 0.13236 -0.18349 D64 2.36442 0.00088 0.00000 0.11005 0.11039 2.47481 D65 0.00398 0.00000 0.00000 -0.00203 -0.00203 0.00194 D66 -1.77696 -0.00016 0.00000 0.00436 0.00435 -1.77260 D67 1.91159 0.00012 0.00000 0.00991 0.01064 1.92223 D68 -1.89876 -0.00027 0.00000 -0.02017 -0.02083 -1.91959 D69 2.60349 -0.00043 0.00000 -0.01377 -0.01444 2.58905 D70 0.00885 -0.00016 0.00000 -0.00822 -0.00816 0.00069 D71 1.76598 0.00026 0.00000 0.00656 0.00659 1.77257 D72 -0.01496 0.00010 0.00000 0.01296 0.01298 -0.00198 D73 -2.60959 0.00038 0.00000 0.01850 0.01926 -2.59033 D74 2.56663 -0.00042 0.00000 -0.19191 -0.19289 2.37374 D75 -1.58652 -0.00006 0.00000 -0.19841 -0.19739 -1.78391 D76 0.50188 -0.00150 0.00000 -0.20674 -0.20706 0.29482 D77 -0.49674 0.00137 0.00000 0.20207 0.20236 -0.29438 D78 -2.55986 0.00022 0.00000 0.18526 0.18628 -2.37358 D79 1.59165 -0.00011 0.00000 0.19350 0.19246 1.78411 D80 2.27415 -0.00133 0.00000 -0.11607 -0.11688 2.15728 D81 0.30228 -0.00124 0.00000 -0.11906 -0.11991 0.18236 D82 -2.35597 -0.00091 0.00000 -0.11721 -0.11731 -2.47328 Item Value Threshold Converged? Maximum Force 0.002661 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.360489 0.001800 NO RMS Displacement 0.055227 0.001200 NO Predicted change in Energy=-1.130852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107510 -1.366280 0.358279 2 6 0 0.786160 -0.705700 1.529772 3 6 0 0.788162 0.706121 1.530392 4 6 0 1.111040 1.367256 0.359716 5 6 0 2.115245 0.778492 -0.609122 6 6 0 2.116430 -0.778964 -0.606617 7 1 0 0.969480 -2.445069 0.304957 8 1 0 0.318347 -1.244874 2.349637 9 1 0 0.322338 1.245916 2.350990 10 1 0 0.974827 2.446321 0.307172 11 1 0 1.939826 1.169703 -1.620291 12 1 0 3.113252 -1.138667 -0.316500 13 1 0 1.948142 -1.173494 -1.617645 14 1 0 3.113451 1.140676 -0.326983 15 6 0 -0.717607 0.692706 -0.870808 16 8 0 -1.784838 1.143551 -0.095607 17 6 0 -2.581021 -0.001632 0.174232 18 6 0 -0.716333 -0.690902 -0.872084 19 1 0 -0.389468 1.348848 -1.665224 20 1 0 -2.880120 -0.003394 1.226343 21 1 0 -3.467731 -0.001141 -0.483445 22 1 0 -0.388250 -1.344025 -1.669110 23 8 0 -1.783279 -1.145314 -0.098450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382761 0.000000 3 C 2.402223 1.411822 0.000000 4 C 2.733539 2.402441 1.382690 0.000000 5 C 2.559578 2.923040 2.518712 1.514503 0.000000 6 C 1.514558 2.517766 2.921743 2.559467 1.557458 7 H 1.088890 2.135225 3.385937 3.815346 3.541139 8 H 2.145466 1.087077 2.167549 3.378072 4.009627 9 H 3.378011 2.167564 1.087084 2.145215 3.492172 10 H 3.815251 3.386086 2.135277 1.088896 2.218514 11 H 3.322454 3.843303 3.386450 2.155537 1.098308 12 H 2.128411 3.001922 3.495754 3.278074 2.181087 13 H 2.155947 3.387517 3.845601 3.326577 2.203472 14 H 3.283019 3.503274 3.007599 2.128978 1.098725 15 C 3.013491 3.159056 2.834305 2.305028 2.846206 16 O 3.856286 3.559721 3.074988 2.939978 3.950647 17 C 3.937182 3.697446 3.700200 3.942027 4.824640 18 C 2.301377 2.833129 3.160233 3.015400 3.200953 19 H 3.702354 3.976338 3.465815 2.520366 2.777452 20 H 4.302579 3.745252 3.748620 4.308025 5.379028 21 H 4.848189 4.758680 4.761134 4.852688 5.638550 22 H 2.519544 3.466921 3.977922 3.703384 3.449078 23 O 2.934977 3.073497 3.562759 3.860053 4.377249 6 7 8 9 10 6 C 0.000000 7 H 2.218642 0.000000 8 H 3.491363 2.458691 0.000000 9 H 4.008284 4.269475 2.490793 0.000000 10 H 3.541289 4.891394 4.269373 2.458436 0.000000 11 H 2.203639 4.208887 4.921352 4.288723 2.505213 12 H 1.098729 2.586243 3.864073 4.537724 4.220659 13 H 1.098251 2.504214 4.289599 4.924109 4.213707 14 H 2.181115 4.225344 4.546180 3.869487 2.584681 15 C 3.204275 3.751576 3.898549 3.430380 2.706868 16 O 4.379165 4.541466 4.013375 3.230558 3.078179 17 C 4.824938 4.312022 3.832019 3.837206 4.319051 18 C 2.846538 2.702683 3.428839 3.901065 3.754043 19 H 3.453658 4.485773 4.831926 4.080103 2.637441 20 H 5.378361 4.650822 3.610159 3.616814 4.659033 21 H 5.639419 5.126715 4.889542 4.894262 5.133368 22 H 2.778779 2.636791 4.081597 4.834660 4.486691 23 O 3.949706 3.070795 3.227983 4.018876 4.546594 11 12 13 14 15 11 H 0.000000 12 H 2.899202 0.000000 13 H 2.343214 1.746904 0.000000 14 H 1.746679 2.279367 2.894674 0.000000 15 C 2.801999 4.282133 3.338666 3.895309 0.000000 16 O 4.024731 5.408197 4.649778 4.903752 1.393979 17 C 5.003039 5.827384 5.009731 5.829503 2.246447 18 C 3.328190 3.895496 2.808591 4.280078 1.383609 19 H 2.336604 4.502869 3.439316 3.755618 1.081340 20 H 5.719384 6.292035 5.724466 6.296397 3.091772 21 H 5.648448 6.680657 5.656192 6.681332 2.862631 22 H 3.426536 3.759287 2.343173 4.498551 2.212247 23 O 4.640777 4.901388 4.028927 5.408877 2.260644 16 17 18 19 20 16 O 0.000000 17 C 1.420622 0.000000 18 C 2.260495 2.246538 0.000000 19 H 2.110190 3.163906 2.212802 0.000000 20 H 2.064625 1.093801 3.091607 4.048835 0.000000 21 H 2.071924 1.103990 2.863041 3.562973 1.807946 22 H 3.257975 3.163570 1.081415 2.692876 4.048500 23 O 2.288868 1.420830 1.394049 3.258579 2.064489 21 22 23 21 H 0.000000 22 H 3.562632 0.000000 23 O 2.072374 2.110110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102372 -1.366466 0.288059 2 6 0 0.815958 -0.704251 1.467663 3 6 0 0.818780 0.707568 1.466463 4 6 0 1.107496 1.367067 0.285982 5 6 0 2.082465 0.776503 -0.711209 6 6 0 2.082838 -0.780948 -0.706797 7 1 0 0.962221 -2.445237 0.240162 8 1 0 0.372131 -1.242133 2.301592 9 1 0 0.377576 1.248653 2.299720 10 1 0 0.970411 2.446148 0.236117 11 1 0 1.877632 1.166577 -1.717274 12 1 0 3.087549 -1.140897 -0.445646 13 1 0 1.884691 -1.176620 -1.711951 14 1 0 3.088736 1.138431 -0.458974 15 6 0 -0.756902 0.692109 -0.889438 16 8 0 -1.800637 1.144553 -0.083777 17 6 0 -2.589199 0.000185 0.210768 18 6 0 -0.756452 -0.691500 -0.889025 19 1 0 -0.451873 1.347075 -1.693971 20 1 0 -2.857255 -0.000102 1.271214 21 1 0 -3.494850 0.000403 -0.420572 22 1 0 -0.452301 -1.345802 -1.694531 23 8 0 -1.800464 -1.144314 -0.083809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522394 0.9973074 0.9259801 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 648.8387103474 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002130 0.001346 -0.000824 Ang= -0.30 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) = -500.490576912 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.000004005 0.000075104 0.000115807 2 6 -0.000082882 0.000092469 -0.000090691 3 6 -0.000033912 -0.000077888 -0.000136777 4 6 -0.000075473 -0.000102290 0.000099282 5 6 0.000031023 0.000073093 -0.000002592 6 6 0.000035219 -0.000067265 -0.000005235 7 1 -0.000034433 -0.000007520 0.000037839 8 1 0.000010345 0.000006209 0.000009980 9 1 0.000014118 -0.000005045 0.000014325 10 1 -0.000028320 0.000006611 0.000052977 11 1 0.000008666 0.000018015 -0.000018729 12 1 0.000009294 -0.000006545 -0.000034924 13 1 -0.000013518 -0.000020185 -0.000018258 14 1 0.000007552 0.000006134 -0.000010780 15 6 -0.000955955 -0.000338188 0.000373629 16 8 0.001034753 -0.000069582 0.000147974 17 6 0.000278986 -0.000103986 -0.001221339 18 6 -0.000814044 0.000329938 0.000289553 19 1 0.000056777 0.000004915 0.000044408 20 1 0.000227112 0.000027446 -0.000128413 21 1 -0.000599914 -0.000027565 0.000271003 22 1 0.000090958 -0.000012875 0.000067806 23 8 0.000829641 0.000198999 0.000143156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221339 RMS 0.000297027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000957816 RMS 0.000149992 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 0.00022 0.00189 0.00406 0.00442 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04641 0.05187 Eigenvalues --- 0.05189 0.05473 0.07199 0.07203 0.07503 Eigenvalues --- 0.07548 0.07941 0.08525 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10657 0.10959 0.11803 Eigenvalues --- 0.11868 0.12631 0.14565 0.18600 0.18980 Eigenvalues --- 0.23124 0.25516 0.25777 0.25889 0.28656 Eigenvalues --- 0.29150 0.29884 0.30411 0.31511 0.31910 Eigenvalues --- 0.31967 0.32746 0.33965 0.35267 0.35272 Eigenvalues --- 0.35971 0.36063 0.37265 0.38795 0.39085 Eigenvalues --- 0.41522 0.41592 0.43833 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D73 D82 1 -0.56236 -0.56144 -0.17446 0.17437 0.15657 D64 R18 D1 D29 D7 1 -0.15617 0.12391 0.11775 -0.11758 -0.11211 RFO step: Lambda0=5.720038422D-07 Lambda=-2.09108854D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00533880 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 -0.00008 0.00000 -0.00048 -0.00047 2.61256 R2 2.86210 0.00002 0.00000 -0.00024 -0.00024 2.86186 R3 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R4 4.34897 -0.00003 0.00000 0.00928 0.00928 4.35825 R5 2.66796 -0.00015 0.00000 -0.00074 -0.00074 2.66722 R6 2.05428 0.00000 0.00000 0.00005 0.00005 2.05433 R7 2.61291 -0.00012 0.00000 0.00068 0.00069 2.61359 R8 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R9 2.86200 0.00002 0.00000 0.00067 0.00067 2.86267 R10 2.05772 0.00001 0.00000 0.00008 0.00008 2.05779 R11 4.35587 -0.00004 0.00000 -0.01584 -0.01584 4.34003 R12 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R13 2.07550 0.00002 0.00000 -0.00004 -0.00004 2.07546 R14 2.07629 0.00001 0.00000 -0.00008 -0.00008 2.07621 R15 2.07630 0.00000 0.00000 0.00006 0.00006 2.07636 R16 2.07539 0.00003 0.00000 0.00023 0.00023 2.07563 R17 2.63424 -0.00096 0.00000 -0.00140 -0.00140 2.63284 R18 2.61464 -0.00031 0.00000 -0.00041 -0.00042 2.61423 R19 2.04344 -0.00001 0.00000 0.00030 0.00030 2.04373 R20 2.68459 -0.00009 0.00000 -0.00059 -0.00059 2.68400 R21 2.06698 -0.00019 0.00000 -0.00044 -0.00044 2.06654 R22 2.08624 0.00032 0.00000 0.00096 0.00096 2.08720 R23 2.68498 -0.00022 0.00000 -0.00002 -0.00001 2.68496 R24 2.04358 -0.00001 0.00000 -0.00026 -0.00026 2.04332 R25 2.63437 -0.00087 0.00000 -0.00411 -0.00411 2.63026 A1 2.10517 0.00006 0.00000 0.00217 0.00215 2.10732 A2 2.07753 -0.00002 0.00000 -0.00023 -0.00023 2.07730 A3 1.69972 -0.00007 0.00000 -0.00293 -0.00292 1.69680 A4 2.02353 -0.00003 0.00000 0.00038 0.00038 2.02391 A5 1.64439 0.00004 0.00000 -0.00293 -0.00293 1.64146 A6 1.73565 0.00001 0.00000 0.00037 0.00038 1.73602 A7 2.06891 0.00000 0.00000 0.00063 0.00063 2.06953 A8 2.09674 0.00001 0.00000 -0.00027 -0.00027 2.09647 A9 2.09009 -0.00001 0.00000 0.00005 0.00005 2.09014 A10 2.06930 0.00001 0.00000 -0.00101 -0.00101 2.06829 A11 2.09010 -0.00001 0.00000 0.00035 0.00035 2.09046 A12 2.09642 0.00000 0.00000 0.00066 0.00067 2.09708 A13 2.10664 0.00005 0.00000 -0.00208 -0.00211 2.10454 A14 2.07771 -0.00002 0.00000 -0.00089 -0.00089 2.07681 A15 1.69794 -0.00006 0.00000 0.00330 0.00331 1.70125 A16 2.02341 -0.00002 0.00000 0.00003 0.00003 2.02343 A17 1.64161 0.00005 0.00000 0.00441 0.00441 1.64602 A18 1.73656 0.00001 0.00000 -0.00061 -0.00061 1.73595 A19 1.96950 -0.00004 0.00000 -0.00027 -0.00030 1.96920 A20 1.92259 0.00001 0.00000 0.00039 0.00040 1.92298 A21 1.88597 0.00002 0.00000 -0.00062 -0.00061 1.88536 A22 1.93670 0.00002 0.00000 -0.00016 -0.00015 1.93655 A23 1.90555 0.00001 0.00000 0.00015 0.00016 1.90571 A24 1.83807 -0.00001 0.00000 0.00055 0.00055 1.83862 A25 1.96958 -0.00006 0.00000 -0.00046 -0.00049 1.96909 A26 1.88514 0.00003 0.00000 0.00137 0.00138 1.88652 A27 1.92315 0.00001 0.00000 -0.00052 -0.00051 1.92263 A28 1.90551 0.00001 0.00000 -0.00011 -0.00010 1.90540 A29 1.93653 0.00003 0.00000 0.00036 0.00036 1.93690 A30 1.83847 -0.00002 0.00000 -0.00061 -0.00062 1.83786 A31 1.78836 -0.00025 0.00000 -0.00201 -0.00200 1.78636 A32 1.86754 0.00000 0.00000 0.00311 0.00310 1.87063 A33 1.54467 0.00001 0.00000 0.00405 0.00406 1.54873 A34 1.90143 0.00016 0.00000 -0.00023 -0.00023 1.90120 A35 2.03155 -0.00006 0.00000 -0.00024 -0.00025 2.03130 A36 2.22160 0.00000 0.00000 -0.00257 -0.00259 2.21902 A37 1.84834 -0.00022 0.00000 -0.00059 -0.00059 1.84774 A38 1.91480 -0.00029 0.00000 -0.00215 -0.00215 1.91265 A39 1.91413 0.00039 0.00000 0.00394 0.00393 1.91806 A40 1.87313 0.00002 0.00000 0.00000 -0.00001 1.87312 A41 1.93199 -0.00020 0.00000 -0.00232 -0.00231 1.92968 A42 1.91435 -0.00025 0.00000 -0.00299 -0.00299 1.91136 A43 1.91451 0.00034 0.00000 0.00360 0.00359 1.91810 A44 1.86889 0.00002 0.00000 -0.00289 -0.00290 1.86599 A45 1.54715 -0.00001 0.00000 -0.00512 -0.00511 1.54204 A46 1.78666 -0.00023 0.00000 -0.00077 -0.00077 1.78590 A47 2.22045 0.00002 0.00000 0.00212 0.00210 2.22255 A48 1.90154 0.00012 0.00000 0.00092 0.00091 1.90245 A49 2.03124 -0.00004 0.00000 0.00191 0.00189 2.03313 A50 1.84818 -0.00019 0.00000 -0.00091 -0.00092 1.84727 D1 0.58146 0.00000 0.00000 -0.00337 -0.00338 0.57808 D2 -2.81027 0.00001 0.00000 -0.00154 -0.00154 -2.81181 D3 -2.98803 0.00001 0.00000 0.00283 0.00282 -2.98520 D4 -0.09657 0.00002 0.00000 0.00466 0.00466 -0.09191 D5 -1.15294 -0.00002 0.00000 0.00142 0.00142 -1.15152 D6 1.73851 -0.00001 0.00000 0.00325 0.00326 1.74177 D7 -0.55434 0.00002 0.00000 0.01083 0.01083 -0.54350 D8 1.55377 0.00002 0.00000 0.01134 0.01135 1.56511 D9 -2.72972 0.00002 0.00000 0.01110 0.01111 -2.71862 D10 3.00255 0.00000 0.00000 0.00498 0.00497 3.00752 D11 -1.17253 0.00000 0.00000 0.00549 0.00549 -1.16705 D12 0.82716 0.00000 0.00000 0.00525 0.00525 0.83241 D13 1.21112 -0.00002 0.00000 0.00599 0.00599 1.21710 D14 -2.96396 -0.00002 0.00000 0.00651 0.00650 -2.95746 D15 -0.96427 -0.00002 0.00000 0.00626 0.00626 -0.95801 D16 0.99461 0.00001 0.00000 0.00465 0.00465 0.99926 D17 -3.04171 0.00003 0.00000 0.00437 0.00438 -3.03734 D18 -1.00433 -0.00002 0.00000 0.00507 0.00507 -0.99926 D19 -1.12833 -0.00004 0.00000 0.00351 0.00350 -1.12483 D20 1.11853 -0.00002 0.00000 0.00323 0.00323 1.12176 D21 -3.12727 -0.00008 0.00000 0.00392 0.00393 -3.12335 D22 3.10954 -0.00003 0.00000 0.00371 0.00371 3.11324 D23 -0.92678 0.00000 0.00000 0.00343 0.00344 -0.92335 D24 1.11060 -0.00006 0.00000 0.00413 0.00413 1.11473 D25 0.00022 0.00001 0.00000 0.00112 0.00112 0.00134 D26 2.89299 0.00002 0.00000 0.00126 0.00126 2.89425 D27 -2.89221 -0.00001 0.00000 -0.00066 -0.00066 -2.89287 D28 0.00056 0.00000 0.00000 -0.00052 -0.00052 0.00004 D29 -0.57877 0.00000 0.00000 -0.00572 -0.00572 -0.58449 D30 2.98669 -0.00001 0.00000 0.00213 0.00213 2.98882 D31 1.15157 0.00003 0.00000 0.00108 0.00108 1.15265 D32 2.81257 -0.00001 0.00000 -0.00582 -0.00581 2.80676 D33 0.09485 -0.00002 0.00000 0.00203 0.00203 0.09689 D34 -1.74027 0.00002 0.00000 0.00098 0.00098 -1.73929 D35 0.54511 -0.00001 0.00000 0.01295 0.01295 0.55807 D36 2.72024 -0.00001 0.00000 0.01284 0.01283 2.73307 D37 -1.56356 -0.00001 0.00000 0.01335 0.01335 -1.55021 D38 -3.00781 -0.00001 0.00000 0.00514 0.00514 -3.00267 D39 -0.83269 -0.00001 0.00000 0.00503 0.00502 -0.82767 D40 1.16669 -0.00001 0.00000 0.00554 0.00554 1.17224 D41 -1.21681 0.00002 0.00000 0.00673 0.00674 -1.21008 D42 0.95831 0.00002 0.00000 0.00661 0.00662 0.96493 D43 2.95770 0.00002 0.00000 0.00713 0.00714 2.96483 D44 1.00119 0.00005 0.00000 0.00452 0.00452 1.00571 D45 -0.99785 -0.00002 0.00000 0.00447 0.00447 -0.99337 D46 3.03846 -0.00003 0.00000 0.00505 0.00505 3.04350 D47 3.12480 0.00010 0.00000 0.00379 0.00379 3.12858 D48 1.12576 0.00003 0.00000 0.00373 0.00374 1.12950 D49 -1.12112 0.00002 0.00000 0.00432 0.00431 -1.11680 D50 -1.11368 0.00009 0.00000 0.00470 0.00470 -1.10897 D51 -3.11271 0.00001 0.00000 0.00465 0.00466 -3.10805 D52 0.92360 0.00001 0.00000 0.00524 0.00523 0.92883 D53 0.00580 -0.00001 0.00000 -0.01451 -0.01451 -0.00871 D54 -2.09065 -0.00002 0.00000 -0.01587 -0.01587 -2.10652 D55 2.17386 -0.00002 0.00000 -0.01527 -0.01527 2.15858 D56 -2.16159 0.00001 0.00000 -0.01469 -0.01469 -2.17628 D57 2.02514 -0.00001 0.00000 -0.01606 -0.01605 2.00909 D58 0.00646 -0.00001 0.00000 -0.01545 -0.01545 -0.00899 D59 2.10328 0.00000 0.00000 -0.01536 -0.01536 2.08792 D60 0.00683 -0.00001 0.00000 -0.01672 -0.01672 -0.00990 D61 -2.01185 -0.00001 0.00000 -0.01612 -0.01612 -2.02798 D62 -2.15763 -0.00015 0.00000 0.00106 0.00106 -2.15656 D63 -0.18349 -0.00020 0.00000 0.00353 0.00352 -0.17997 D64 2.47481 -0.00002 0.00000 -0.00248 -0.00249 2.47232 D65 0.00194 0.00000 0.00000 -0.00536 -0.00536 -0.00342 D66 -1.77260 -0.00001 0.00000 0.00294 0.00295 -1.76966 D67 1.92223 -0.00020 0.00000 -0.00721 -0.00722 1.91501 D68 -1.91959 0.00022 0.00000 -0.00443 -0.00443 -1.92402 D69 2.58905 0.00020 0.00000 0.00387 0.00388 2.59292 D70 0.00069 0.00002 0.00000 -0.00628 -0.00629 -0.00559 D71 1.77257 0.00002 0.00000 0.00147 0.00146 1.77403 D72 -0.00198 0.00001 0.00000 0.00977 0.00977 0.00779 D73 -2.59033 -0.00018 0.00000 -0.00038 -0.00040 -2.59072 D74 2.37374 -0.00014 0.00000 -0.00438 -0.00438 2.36936 D75 -1.78391 -0.00032 0.00000 -0.00610 -0.00611 -1.79002 D76 0.29482 0.00031 0.00000 0.00040 0.00040 0.29522 D77 -0.29438 -0.00030 0.00000 -0.00415 -0.00415 -0.29854 D78 -2.37358 0.00018 0.00000 0.00009 0.00008 -2.37350 D79 1.78411 0.00036 0.00000 0.00257 0.00257 1.78668 D80 2.15728 0.00015 0.00000 0.00308 0.00307 2.16035 D81 0.18236 0.00019 0.00000 0.00634 0.00635 0.18871 D82 -2.47328 0.00001 0.00000 -0.00269 -0.00269 -2.47597 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.025899 0.001800 NO RMS Displacement 0.005339 0.001200 NO Predicted change in Energy=-1.022140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111538 -1.367391 0.359328 2 6 0 0.787140 -0.706696 1.529619 3 6 0 0.783839 0.704733 1.529411 4 6 0 1.103922 1.365335 0.357239 5 6 0 2.115819 0.779536 -0.605933 6 6 0 2.115228 -0.778109 -0.609615 7 1 0 0.974819 -2.446398 0.306541 8 1 0 0.322302 -1.247203 2.350335 9 1 0 0.316608 1.243585 2.349813 10 1 0 0.965477 2.444155 0.304667 11 1 0 1.949399 1.174795 -1.617026 12 1 0 3.113871 -1.139986 -0.328485 13 1 0 1.939429 -1.168846 -1.620973 14 1 0 3.111719 1.139594 -0.313278 15 6 0 -0.715014 0.690890 -0.872059 16 8 0 -1.781786 1.145953 -0.100031 17 6 0 -2.578957 0.002646 0.173182 18 6 0 -0.718469 -0.692494 -0.871340 19 1 0 -0.387025 1.342633 -1.670364 20 1 0 -2.874149 0.004678 1.226153 21 1 0 -3.469985 0.000981 -0.479493 22 1 0 -0.388500 -1.349615 -1.664106 23 8 0 -1.781664 -1.142642 -0.093977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382510 0.000000 3 C 2.402119 1.411433 0.000000 4 C 2.732737 2.401695 1.383053 0.000000 5 C 2.559219 2.921448 2.517829 1.514859 0.000000 6 C 1.514429 2.518976 2.923499 2.559667 1.557649 7 H 1.088914 2.134878 3.385485 3.814256 3.541347 8 H 2.145099 1.087105 2.167253 3.377679 4.007979 9 H 3.378038 2.167421 1.087072 2.145934 3.491266 10 H 3.814735 3.385288 2.135083 1.088937 2.218882 11 H 3.327266 3.846067 3.388149 2.156122 1.098287 12 H 2.129351 3.008981 3.504827 3.284318 2.181203 13 H 2.155555 3.386382 3.843255 3.321667 2.203999 14 H 3.276904 3.494099 3.000605 2.128803 1.098684 15 C 3.014818 3.158761 2.830868 2.296645 2.844697 16 O 3.859952 3.561944 3.071187 2.929937 3.947343 17 C 3.940990 3.697795 3.693329 3.931207 4.821981 18 C 2.306287 2.834019 3.157971 3.010843 3.204763 19 H 3.702643 3.977223 3.466468 2.516865 2.777467 20 H 4.303447 3.742082 3.736699 4.293186 5.371845 21 H 4.854525 4.760299 4.756678 4.845844 5.641218 22 H 2.518872 3.463430 3.974075 3.699204 3.453205 23 O 2.937110 3.069994 3.553870 3.849694 4.375756 6 7 8 9 10 6 C 0.000000 7 H 2.218798 0.000000 8 H 3.492268 2.457833 0.000000 9 H 4.010049 4.268978 2.490795 0.000000 10 H 3.541302 4.890562 4.269023 2.458662 0.000000 11 H 2.203681 4.214612 4.924782 4.290285 2.504453 12 H 1.098762 2.585636 3.870456 4.547457 4.226410 13 H 1.098374 2.505578 4.288652 4.921434 4.208379 14 H 2.181375 4.220173 4.535690 3.862061 2.586521 15 C 3.199547 3.753293 3.900777 3.427853 2.698643 16 O 4.375888 4.546334 4.019786 3.227154 3.065381 17 C 4.822625 4.317976 3.836590 3.829092 4.305957 18 C 2.847045 2.707546 3.430758 3.898155 3.749298 19 H 3.447318 4.485479 4.834916 4.082491 2.635026 20 H 5.373702 4.654891 3.612242 3.602559 4.641434 21 H 5.640790 5.134568 4.893601 4.887466 5.124191 22 H 2.776188 2.635340 4.078170 4.830466 4.483527 23 O 3.947724 3.075449 3.226805 4.008607 4.535506 11 12 13 14 15 11 H 0.000000 12 H 2.893880 0.000000 13 H 2.343666 1.746617 0.000000 14 H 1.746994 2.279632 2.900557 0.000000 15 C 2.808601 4.278778 3.326494 3.893259 0.000000 16 O 4.027883 5.407879 4.638858 4.898153 1.393237 17 C 5.008471 5.827998 5.000720 5.823495 2.245104 18 C 3.340709 3.896379 2.802372 4.282327 1.383388 19 H 2.343052 4.496699 3.423793 3.758207 1.081497 20 H 5.720092 6.291544 5.714352 6.283988 3.087919 21 H 5.660525 6.683694 5.650950 6.681535 2.867045 22 H 3.441022 3.754254 2.335336 4.502492 2.213055 23 O 4.648766 4.901148 4.022305 5.403878 2.259423 16 17 18 19 20 16 O 0.000000 17 C 1.420309 0.000000 18 C 2.259523 2.244028 0.000000 19 H 2.109498 3.162086 2.211342 0.000000 20 H 2.062651 1.093567 3.087471 4.045456 0.000000 21 H 2.074842 1.104499 2.864488 3.566910 1.806727 22 H 3.258134 3.162648 1.081280 2.692255 4.045511 23 O 2.288603 1.420822 1.391873 3.256778 2.062186 21 22 23 21 H 0.000000 22 H 3.566927 0.000000 23 O 2.075313 2.109277 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108778 -1.367161 0.282978 2 6 0 0.817789 -0.710984 1.464540 3 6 0 0.812674 0.700431 1.469385 4 6 0 1.097598 1.365542 0.290708 5 6 0 2.081736 0.784493 -0.703602 6 6 0 2.083036 -0.773129 -0.712735 7 1 0 0.971963 -2.446167 0.230410 8 1 0 0.377771 -1.254981 2.296555 9 1 0 0.368868 1.235784 2.304945 10 1 0 0.956296 2.444346 0.245983 11 1 0 1.885402 1.183030 -1.708020 12 1 0 3.089914 -1.134597 -0.462107 13 1 0 1.878328 -1.160595 -1.719905 14 1 0 3.085282 1.144911 -0.438839 15 6 0 -0.755537 0.692852 -0.887408 16 8 0 -1.799930 1.143754 -0.083019 17 6 0 -2.587329 -0.001598 0.209300 18 6 0 -0.757195 -0.690530 -0.891446 19 1 0 -0.451797 1.347816 -1.692640 20 1 0 -2.851699 -0.003631 1.270428 21 1 0 -3.497004 -0.002231 -0.417127 22 1 0 -0.449635 -1.344437 -1.695796 23 8 0 -1.796695 -1.144846 -0.085007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529495 0.9986174 0.9271100 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 649.0843325489 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002160 0.000181 -0.000843 Ang= -0.27 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) = -500.490584278 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113256 -0.000060949 -0.000077217 2 6 0.000040255 0.000006375 0.000083749 3 6 -0.000032043 0.000045077 -0.000084725 4 6 0.000100693 -0.000032622 0.000100648 5 6 -0.000101650 0.000026404 -0.000010037 6 6 0.000070004 0.000015179 -0.000011288 7 1 0.000048090 -0.000009967 0.000035818 8 1 -0.000002045 -0.000001826 -0.000005827 9 1 -0.000038503 -0.000006958 -0.000020132 10 1 -0.000028087 -0.000006130 -0.000010173 11 1 -0.000005767 -0.000002395 -0.000005156 12 1 -0.000013866 -0.000007179 0.000003712 13 1 -0.000000507 0.000007054 0.000008401 14 1 0.000006962 0.000002534 -0.000005450 15 6 -0.000176502 -0.000005486 -0.000280860 16 8 0.000201864 -0.000035521 0.000108014 17 6 -0.000128909 -0.000070113 0.000136276 18 6 0.000412186 0.000045948 -0.000015896 19 1 0.000045073 0.000007107 0.000029320 20 1 -0.000030410 0.000030829 0.000029384 21 1 0.000025892 -0.000023235 -0.000030509 22 1 -0.000016663 0.000025129 -0.000047559 23 8 -0.000262812 0.000050743 0.000069506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412186 RMS 0.000089268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290305 RMS 0.000037032 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 --- -0.03893 -0.00009 0.00253 0.00401 0.00470 Eigenvalues --- 0.01344 0.01445 0.01500 0.01603 0.02304 Eigenvalues --- 0.02371 0.02528 0.02838 0.03216 0.03502 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05187 Eigenvalues --- 0.05189 0.05473 0.07199 0.07203 0.07503 Eigenvalues --- 0.07548 0.07945 0.08525 0.09193 0.09441 Eigenvalues --- 0.09552 0.10146 0.10658 0.10958 0.11804 Eigenvalues --- 0.11869 0.12635 0.14566 0.18600 0.18979 Eigenvalues --- 0.23121 0.25517 0.25791 0.25890 0.28656 Eigenvalues --- 0.29168 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31973 0.32751 0.33970 0.35268 0.35272 Eigenvalues --- 0.35971 0.36063 0.37327 0.38795 0.39097 Eigenvalues --- 0.41525 0.41596 0.43833 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D73 D82 1 -0.56286 -0.56112 -0.17463 0.17416 0.15648 D64 R18 D1 D29 D7 1 -0.15622 0.12378 0.11809 -0.11706 -0.11232 RFO step: Lambda0=7.330001640D-10 Lambda=-8.67826981D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.202 Iteration 1 RMS(Cart)= 0.12786085 RMS(Int)= 0.08698850 Iteration 2 RMS(Cart)= 0.06779703 RMS(Int)= 0.02159622 Iteration 3 RMS(Cart)= 0.01754070 RMS(Int)= 0.00589190 Iteration 4 RMS(Cart)= 0.00044161 RMS(Int)= 0.00587479 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00587479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61256 0.00004 0.00000 0.00843 0.00856 2.62112 R2 2.86186 0.00004 0.00000 0.00190 0.00222 2.86407 R3 2.05775 0.00000 0.00000 0.00196 0.00196 2.05971 R4 4.35825 -0.00002 0.00000 -0.03757 -0.03775 4.32050 R5 2.66722 0.00001 0.00000 0.00087 0.00076 2.66798 R6 2.05433 0.00000 0.00000 -0.00133 -0.00133 2.05300 R7 2.61359 -0.00006 0.00000 -0.00945 -0.00962 2.60397 R8 2.05427 0.00000 0.00000 0.00071 0.00071 2.05497 R9 2.86267 -0.00004 0.00000 -0.00311 -0.00197 2.86070 R10 2.05779 0.00000 0.00000 -0.00200 -0.00200 2.05579 R11 4.34003 -0.00004 0.00000 0.01479 0.01391 4.35394 R12 2.94353 0.00003 0.00000 0.00066 0.00236 2.94589 R13 2.07546 0.00000 0.00000 -0.00538 -0.00538 2.07008 R14 2.07621 0.00001 0.00000 0.00263 0.00263 2.07884 R15 2.07636 -0.00001 0.00000 -0.00254 -0.00254 2.07382 R16 2.07563 -0.00001 0.00000 0.00458 0.00458 2.08020 R17 2.63284 0.00001 0.00000 0.00657 0.00576 2.63860 R18 2.61423 -0.00006 0.00000 -0.00206 -0.00724 2.60699 R19 2.04373 0.00000 0.00000 -0.00161 -0.00161 2.04212 R20 2.68400 0.00009 0.00000 0.00576 0.00890 2.69289 R21 2.06654 0.00004 0.00000 0.00196 0.00196 2.06851 R22 2.08720 0.00000 0.00000 0.00036 0.00036 2.08756 R23 2.68496 -0.00001 0.00000 -0.00493 -0.00236 2.68261 R24 2.04332 0.00002 0.00000 0.00188 0.00188 2.04521 R25 2.63026 0.00029 0.00000 0.02190 0.02042 2.65068 A1 2.10732 -0.00001 0.00000 0.04755 0.03696 2.14428 A2 2.07730 -0.00001 0.00000 -0.01349 -0.01331 2.06399 A3 1.69680 -0.00002 0.00000 -0.02163 -0.01652 1.68027 A4 2.02391 0.00001 0.00000 -0.01872 -0.00878 2.01513 A5 1.64146 -0.00001 0.00000 -0.06392 -0.07131 1.57015 A6 1.73602 0.00004 0.00000 0.05013 0.05284 1.78886 A7 2.06953 -0.00002 0.00000 0.00364 -0.00354 2.06600 A8 2.09647 0.00000 0.00000 -0.01392 -0.01096 2.08551 A9 2.09014 0.00001 0.00000 -0.00024 0.00303 2.09316 A10 2.06829 0.00002 0.00000 -0.00333 -0.01105 2.05724 A11 2.09046 -0.00001 0.00000 -0.00114 0.00270 2.09316 A12 2.09708 -0.00001 0.00000 0.00977 0.01338 2.11046 A13 2.10454 0.00002 0.00000 -0.04465 -0.05374 2.05080 A14 2.07681 -0.00001 0.00000 0.00943 0.00966 2.08647 A15 1.70125 -0.00001 0.00000 0.00747 0.01223 1.71348 A16 2.02343 0.00000 0.00000 0.02085 0.02986 2.05329 A17 1.64602 -0.00001 0.00000 0.06763 0.06087 1.70689 A18 1.73595 -0.00001 0.00000 -0.04194 -0.04045 1.69550 A19 1.96920 0.00001 0.00000 0.00663 -0.02696 1.94224 A20 1.92298 0.00000 0.00000 0.02433 0.03706 1.96005 A21 1.88536 -0.00001 0.00000 -0.03346 -0.02569 1.85967 A22 1.93655 0.00000 0.00000 -0.00413 0.00629 1.94284 A23 1.90571 -0.00001 0.00000 -0.00579 0.00301 1.90873 A24 1.83862 0.00000 0.00000 0.01144 0.00662 1.84524 A25 1.96909 -0.00002 0.00000 -0.00841 -0.03970 1.92940 A26 1.88652 0.00000 0.00000 0.03479 0.04603 1.93255 A27 1.92263 0.00000 0.00000 -0.02470 -0.01647 1.90616 A28 1.90540 0.00001 0.00000 0.00759 0.01896 1.92436 A29 1.93690 0.00000 0.00000 0.00316 0.00999 1.94688 A30 1.83786 0.00000 0.00000 -0.01121 -0.01586 1.82200 A31 1.78636 -0.00008 0.00000 -0.09197 -0.08600 1.70036 A32 1.87063 0.00000 0.00000 -0.01028 -0.02026 1.85037 A33 1.54873 -0.00001 0.00000 0.02404 0.02797 1.57670 A34 1.90120 0.00000 0.00000 0.01223 0.01324 1.91443 A35 2.03130 0.00002 0.00000 0.00821 0.00861 2.03992 A36 2.21902 0.00002 0.00000 0.01657 0.01267 2.23168 A37 1.84774 0.00010 0.00000 -0.00160 -0.00439 1.84336 A38 1.91265 0.00003 0.00000 0.00062 -0.00024 1.91240 A39 1.91806 0.00001 0.00000 -0.00295 -0.00244 1.91562 A40 1.87312 -0.00010 0.00000 -0.00996 -0.00934 1.86378 A41 1.92968 0.00001 0.00000 0.00488 0.00488 1.93456 A42 1.91136 0.00006 0.00000 0.01187 0.01098 1.92235 A43 1.91810 -0.00001 0.00000 -0.00480 -0.00428 1.91382 A44 1.86599 0.00002 0.00000 0.01203 0.00022 1.86621 A45 1.54204 0.00002 0.00000 -0.00714 -0.00149 1.54055 A46 1.78590 0.00001 0.00000 0.05588 0.06148 1.84737 A47 2.22255 -0.00002 0.00000 -0.00768 -0.01142 2.21113 A48 1.90245 -0.00006 0.00000 -0.02136 -0.01812 1.88434 A49 2.03313 0.00005 0.00000 0.00054 -0.00014 2.03299 A50 1.84727 0.00005 0.00000 0.01033 0.00614 1.85341 D1 0.57808 0.00000 0.00000 -0.02825 -0.03437 0.54371 D2 -2.81181 -0.00001 0.00000 -0.07569 -0.08069 -2.89250 D3 -2.98520 0.00000 0.00000 0.00824 0.00588 -2.97933 D4 -0.09191 -0.00002 0.00000 -0.03920 -0.04044 -0.13235 D5 -1.15152 0.00003 0.00000 0.05032 0.05416 -1.09736 D6 1.74177 0.00001 0.00000 0.00288 0.00784 1.74961 D7 -0.54350 0.00000 0.00000 0.34613 0.34387 -0.19963 D8 1.56511 0.00001 0.00000 0.37418 0.37314 1.93826 D9 -2.71862 0.00001 0.00000 0.36707 0.37060 -2.34802 D10 3.00752 0.00001 0.00000 0.31013 0.30610 -2.96957 D11 -1.16705 0.00002 0.00000 0.33817 0.33537 -0.83168 D12 0.83241 0.00002 0.00000 0.33107 0.33282 1.16523 D13 1.21710 -0.00003 0.00000 0.28992 0.28407 1.50118 D14 -2.95746 -0.00002 0.00000 0.31797 0.31334 -2.64412 D15 -0.95801 -0.00002 0.00000 0.31086 0.31080 -0.64721 D16 0.99926 0.00000 0.00000 0.17794 0.18077 1.18003 D17 -3.03734 -0.00001 0.00000 0.16963 0.16812 -2.86921 D18 -0.99926 0.00004 0.00000 0.17290 0.17338 -0.82588 D19 -1.12483 0.00001 0.00000 0.14520 0.15677 -0.96806 D20 1.12176 0.00000 0.00000 0.13689 0.14412 1.26588 D21 -3.12335 0.00006 0.00000 0.14016 0.14938 -2.97397 D22 3.11324 -0.00001 0.00000 0.17046 0.17533 -2.99461 D23 -0.92335 -0.00001 0.00000 0.16214 0.16268 -0.76067 D24 1.11473 0.00004 0.00000 0.16541 0.16794 1.28267 D25 0.00134 -0.00003 0.00000 -0.13005 -0.12972 -0.12837 D26 2.89425 -0.00003 0.00000 -0.10498 -0.10437 2.78988 D27 -2.89287 -0.00001 0.00000 -0.08079 -0.08115 -2.97402 D28 0.00004 -0.00001 0.00000 -0.05572 -0.05581 -0.05577 D29 -0.58449 0.00003 0.00000 -0.01810 -0.01256 -0.59705 D30 2.98882 -0.00001 0.00000 0.01411 0.01494 3.00376 D31 1.15265 0.00002 0.00000 0.05628 0.05249 1.20514 D32 2.80676 0.00003 0.00000 -0.04165 -0.03655 2.77021 D33 0.09689 0.00000 0.00000 -0.00944 -0.00905 0.08783 D34 -1.73929 0.00002 0.00000 0.03273 0.02849 -1.71080 D35 0.55807 -0.00002 0.00000 0.33693 0.33469 0.89275 D36 2.73307 -0.00002 0.00000 0.35502 0.35098 3.08405 D37 -1.55021 -0.00002 0.00000 0.36290 0.36358 -1.18663 D38 -3.00267 0.00001 0.00000 0.30359 0.30346 -2.69921 D39 -0.82767 0.00001 0.00000 0.32168 0.31975 -0.50791 D40 1.17224 0.00001 0.00000 0.32956 0.33235 1.50459 D41 -1.21008 -0.00001 0.00000 0.29507 0.29676 -0.91331 D42 0.96493 0.00000 0.00000 0.31315 0.31306 1.27798 D43 2.96483 0.00000 0.00000 0.32104 0.32566 -2.99270 D44 1.00571 -0.00003 0.00000 0.14263 0.14278 1.14849 D45 -0.99337 0.00000 0.00000 0.17338 0.16947 -0.82391 D46 3.04350 -0.00002 0.00000 0.14882 0.15006 -3.08962 D47 3.12858 -0.00001 0.00000 0.11180 0.10343 -3.05117 D48 1.12950 0.00002 0.00000 0.14254 0.13011 1.25961 D49 -1.11680 0.00000 0.00000 0.11798 0.11071 -1.00610 D50 -1.10897 -0.00001 0.00000 0.14138 0.13971 -0.96926 D51 -3.10805 0.00002 0.00000 0.17213 0.16639 -2.94166 D52 0.92883 0.00000 0.00000 0.14757 0.14699 1.07582 D53 -0.00871 0.00001 0.00000 -0.46163 -0.45640 -0.46511 D54 -2.10652 0.00001 0.00000 -0.50536 -0.50126 -2.60778 D55 2.15858 0.00001 0.00000 -0.49806 -0.49914 1.65944 D56 -2.17628 0.00000 0.00000 -0.49549 -0.48967 -2.66595 D57 2.00909 0.00000 0.00000 -0.53922 -0.53452 1.47457 D58 -0.00899 0.00000 0.00000 -0.53192 -0.53241 -0.54139 D59 2.08792 0.00001 0.00000 -0.50358 -0.50318 1.58473 D60 -0.00990 0.00001 0.00000 -0.54732 -0.54804 -0.55794 D61 -2.02798 0.00000 0.00000 -0.54001 -0.54592 -2.57390 D62 -2.15656 -0.00002 0.00000 0.06414 0.07020 -2.08637 D63 -0.17997 -0.00006 0.00000 0.01431 0.01364 -0.16633 D64 2.47232 0.00002 0.00000 0.08190 0.08093 2.55324 D65 -0.00342 -0.00001 0.00000 -0.20547 -0.20426 -0.20767 D66 -1.76966 -0.00005 0.00000 -0.20244 -0.19724 -1.96690 D67 1.91501 -0.00001 0.00000 -0.14513 -0.14176 1.77325 D68 -1.92402 0.00008 0.00000 -0.10029 -0.10248 -2.02651 D69 2.59292 0.00004 0.00000 -0.09726 -0.09547 2.49745 D70 -0.00559 0.00007 0.00000 -0.03995 -0.03999 -0.04558 D71 1.77403 -0.00001 0.00000 -0.17398 -0.17781 1.59623 D72 0.00779 -0.00005 0.00000 -0.17095 -0.17079 -0.16300 D73 -2.59072 -0.00001 0.00000 -0.11364 -0.11531 -2.70603 D74 2.36936 0.00004 0.00000 0.02356 0.02408 2.39344 D75 -1.79002 0.00008 0.00000 0.02812 0.02842 -1.76161 D76 0.29522 0.00001 0.00000 0.01478 0.01649 0.31171 D77 -0.29854 0.00005 0.00000 -0.04096 -0.04267 -0.34121 D78 -2.37350 0.00003 0.00000 -0.04250 -0.04299 -2.41649 D79 1.78668 -0.00001 0.00000 -0.05312 -0.05341 1.73327 D80 2.16035 -0.00005 0.00000 0.08160 0.07316 2.23351 D81 0.18871 -0.00006 0.00000 0.05019 0.05135 0.24006 D82 -2.47597 0.00000 0.00000 0.10241 0.10358 -2.37239 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.925512 0.001800 NO RMS Displacement 0.187924 0.001200 NO Predicted change in Energy=-2.199754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196886 -1.354798 0.352198 2 6 0 0.871234 -0.707808 1.535089 3 6 0 0.704996 0.693970 1.509321 4 6 0 1.026267 1.359485 0.346288 5 6 0 2.182166 0.822014 -0.470207 6 6 0 2.022484 -0.705008 -0.740144 7 1 0 1.173928 -2.444399 0.336754 8 1 0 0.485113 -1.284161 2.371150 9 1 0 0.145704 1.188623 2.299922 10 1 0 0.788928 2.416796 0.250153 11 1 0 2.326519 1.378298 -1.402785 12 1 0 3.007667 -1.182129 -0.818245 13 1 0 1.548002 -0.895819 -1.714931 14 1 0 3.092082 0.994228 0.123563 15 6 0 -0.685967 0.560408 -0.972114 16 8 0 -1.740400 1.163195 -0.283321 17 6 0 -2.562058 0.092335 0.173637 18 6 0 -0.717804 -0.803776 -0.769211 19 1 0 -0.289026 1.095379 -1.823018 20 1 0 -2.873485 0.283605 1.205428 21 1 0 -3.439847 -0.013668 -0.488625 22 1 0 -0.475557 -1.571006 -1.493087 23 8 0 -1.772270 -1.085631 0.111790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387039 0.000000 3 C 2.403818 1.411836 0.000000 4 C 2.719646 2.389767 1.377960 0.000000 5 C 2.526982 2.842553 2.473249 1.513817 0.000000 6 C 1.515602 2.549915 2.958548 2.536713 1.558897 7 H 1.089953 2.131520 3.382924 3.806761 3.512433 8 H 2.141910 1.086402 2.168893 3.373689 3.922916 9 H 3.371588 2.169750 1.087446 2.149714 3.457628 10 H 3.794965 3.379494 2.135574 1.087878 2.236819 11 H 3.438874 3.885975 3.402647 2.179510 1.095441 12 H 2.163025 3.213644 3.773540 3.426643 2.195261 13 H 2.146385 3.325056 3.692410 3.099552 2.214148 14 H 3.026873 3.133927 2.776448 2.109647 1.100076 15 C 2.994487 3.212369 2.847830 2.304007 2.923446 16 O 3.920691 3.691599 3.068175 2.844184 3.941808 17 C 4.031841 3.779058 3.580455 3.809403 4.842998 18 C 2.286312 2.800724 3.075600 2.994298 3.338027 19 H 3.597619 3.984290 3.500527 2.550614 2.830480 20 H 4.469931 3.887737 3.614730 4.135663 5.353246 21 H 4.899480 4.812762 4.655348 4.746451 5.683813 22 H 2.499777 3.424735 3.941862 3.771810 3.719720 23 O 2.991009 3.025995 3.355133 3.723625 4.428927 6 7 8 9 10 6 C 0.000000 7 H 2.214777 0.000000 8 H 3.518391 2.441185 0.000000 9 H 4.043531 4.255599 2.496985 0.000000 10 H 3.499715 4.877186 4.276448 2.474610 0.000000 11 H 2.207192 4.355167 4.972127 4.301391 2.484928 12 H 1.097419 2.507977 4.067669 4.851212 4.360795 13 H 1.100796 2.597585 4.239882 4.736073 3.925706 14 H 2.185733 3.943212 4.127831 3.668170 2.710026 15 C 2.998466 3.768450 3.993905 3.434028 2.667476 16 O 4.225892 4.678946 4.241306 3.198621 2.872909 17 C 4.742234 4.518763 4.001132 3.613158 4.078980 18 C 2.742222 2.737417 3.397006 3.759638 3.698842 19 H 3.123634 4.397145 4.883907 4.146844 2.684430 20 H 5.360328 4.957636 3.885483 3.336537 4.344689 21 H 5.511649 5.279832 5.019739 4.698689 4.933101 22 H 2.749015 2.613797 3.992179 4.731642 4.532149 23 O 3.907790 3.252222 3.199984 3.693072 4.341183 11 12 13 14 15 11 H 0.000000 12 H 2.713197 0.000000 13 H 2.423867 1.736847 0.000000 14 H 1.750238 2.372900 3.055571 0.000000 15 C 3.151110 4.086935 2.768211 3.957570 0.000000 16 O 4.223660 5.322671 4.135533 4.852523 1.396287 17 C 5.294997 5.799131 4.629874 5.725838 2.247566 18 C 3.798786 3.744955 2.456977 4.306402 1.379559 19 H 2.664154 4.130955 2.711314 3.902729 1.080645 20 H 5.919559 6.389959 5.428544 6.104376 3.098958 21 H 6.002020 6.560822 5.211589 6.637524 2.854326 22 H 4.069175 3.569241 2.144734 4.682096 2.204226 23 O 5.016469 4.870531 3.794358 5.290356 2.250410 16 17 18 19 20 16 O 0.000000 17 C 1.425017 0.000000 18 C 2.269530 2.256823 0.000000 19 H 2.117015 3.187382 2.213854 0.000000 20 H 2.067350 1.094607 3.119064 4.063236 0.000000 21 H 2.077325 1.104691 2.848248 3.596979 1.810788 22 H 3.246416 3.146134 1.082276 2.693187 4.058525 23 O 2.283494 1.419575 1.402677 3.271131 2.069667 21 22 23 21 H 0.000000 22 H 3.495892 0.000000 23 O 2.071332 2.119596 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200328 -1.366224 0.149130 2 6 0 0.902387 -0.838241 1.396664 3 6 0 0.720388 0.557341 1.508503 4 6 0 1.000402 1.333948 0.405213 5 6 0 2.137702 0.891584 -0.490613 6 6 0 1.986658 -0.605148 -0.899440 7 1 0 1.188660 -2.449711 0.031164 8 1 0 0.547053 -1.496098 2.184847 9 1 0 0.179113 0.967568 2.357781 10 1 0 0.748992 2.392317 0.416384 11 1 0 2.248785 1.535318 -1.369965 12 1 0 2.974220 -1.059444 -1.049983 13 1 0 1.486015 -0.709460 -1.874236 14 1 0 3.062650 1.019221 0.091063 15 6 0 -0.740873 0.639900 -0.934454 16 8 0 -1.781185 1.160705 -0.162359 17 6 0 -2.577585 0.040514 0.213928 18 6 0 -0.752090 -0.737651 -0.860910 19 1 0 -0.374713 1.258111 -1.741631 20 1 0 -2.860812 0.129310 1.267523 21 1 0 -3.473133 -0.014315 -0.430531 22 1 0 -0.522824 -1.429784 -1.660730 23 8 0 -1.777304 -1.115602 0.018632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9666271 1.0083790 0.9406771 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 651.2416469590 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= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 -0.033992 -0.000239 -0.006115 Ang= -3.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.486969862 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001191928 -0.003505688 0.002224449 2 6 -0.000671097 -0.000151836 -0.003023130 3 6 -0.001752126 -0.001498688 0.003104888 4 6 0.001872551 0.004457669 -0.001783931 5 6 0.000378517 -0.005934017 -0.002739099 6 6 0.001599871 0.006326004 0.000611984 7 1 -0.001610720 0.000214395 -0.000527573 8 1 0.000543224 -0.000197437 0.000462827 9 1 0.000225279 -0.000176291 0.000039545 10 1 0.000619740 0.000292801 0.000366785 11 1 -0.001900246 -0.000385935 -0.001263768 12 1 0.001452618 0.001212336 0.003206376 13 1 0.002561582 0.001407792 -0.000467671 14 1 0.000826571 -0.002144620 -0.001215899 15 6 -0.000021075 0.004144331 0.004929978 16 8 -0.001982067 -0.000713202 -0.001614819 17 6 0.003807850 0.000908387 -0.003622719 18 6 -0.010771876 -0.002733626 0.001893548 19 1 -0.001874033 0.000247187 -0.000239129 20 1 0.000850863 -0.000863829 -0.000640182 21 1 -0.000368967 0.000727910 0.000601244 22 1 0.001063606 -0.000723823 0.001643663 23 8 0.003958008 -0.000909820 -0.001947367 ------------------------------------------------------------------- Cartesian Forces: Max 0.010771876 RMS 0.002495621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006861496 RMS 0.001333757 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 --- -0.03886 0.00128 0.00275 0.00407 0.00480 Eigenvalues --- 0.01344 0.01446 0.01500 0.01603 0.02303 Eigenvalues --- 0.02370 0.02526 0.02837 0.03216 0.03500 Eigenvalues --- 0.03564 0.04063 0.04361 0.04632 0.05175 Eigenvalues --- 0.05179 0.05463 0.07158 0.07188 0.07497 Eigenvalues --- 0.07538 0.07945 0.08515 0.09087 0.09431 Eigenvalues --- 0.09572 0.10130 0.10651 0.10960 0.11761 Eigenvalues --- 0.11844 0.12583 0.14394 0.18063 0.18937 Eigenvalues --- 0.23023 0.25356 0.25401 0.25726 0.28387 Eigenvalues --- 0.29062 0.29868 0.30382 0.31476 0.31875 Eigenvalues --- 0.31917 0.32752 0.33963 0.35266 0.35271 Eigenvalues --- 0.35967 0.36062 0.37309 0.38795 0.39096 Eigenvalues --- 0.41295 0.41421 0.43775 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 0.56204 0.56092 -0.17567 0.17364 0.15651 D82 R18 D1 D66 D29 1 -0.15579 -0.12290 -0.12160 0.11585 0.11333 RFO step: Lambda0=4.582492163D-05 Lambda=-4.03150779D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05357820 RMS(Int)= 0.00206696 Iteration 2 RMS(Cart)= 0.00248994 RMS(Int)= 0.00062548 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00062548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62112 -0.00150 0.00000 -0.00297 -0.00304 2.61809 R2 2.86407 0.00321 0.00000 0.00362 0.00360 2.86767 R3 2.05971 -0.00017 0.00000 -0.00158 -0.00158 2.05813 R4 4.32050 0.00239 0.00000 0.06048 0.06030 4.38080 R5 2.66798 0.00024 0.00000 -0.00020 -0.00057 2.66742 R6 2.05300 0.00027 0.00000 0.00139 0.00139 2.05439 R7 2.60397 0.00326 0.00000 0.01629 0.01601 2.61998 R8 2.05497 -0.00017 0.00000 -0.00084 -0.00084 2.05413 R9 2.86070 0.00290 0.00000 0.00585 0.00632 2.86702 R10 2.05579 0.00012 0.00000 0.00051 0.00051 2.05630 R11 4.35394 0.00159 0.00000 -0.06421 -0.06417 4.28977 R12 2.94589 -0.00686 0.00000 -0.02098 -0.02044 2.92545 R13 2.07008 0.00063 0.00000 0.00245 0.00245 2.07254 R14 2.07884 -0.00031 0.00000 -0.00183 -0.00183 2.07702 R15 2.07382 0.00055 0.00000 0.00187 0.00187 2.07569 R16 2.08020 -0.00093 0.00000 -0.00320 -0.00320 2.07701 R17 2.63860 -0.00270 0.00000 0.00112 0.00123 2.63983 R18 2.60699 0.00388 0.00000 0.01341 0.01327 2.62026 R19 2.04212 -0.00038 0.00000 0.00165 0.00165 2.04377 R20 2.69289 -0.00209 0.00000 -0.01382 -0.01373 2.67916 R21 2.06851 -0.00100 0.00000 -0.00218 -0.00218 2.06633 R22 2.08756 -0.00014 0.00000 -0.00016 -0.00016 2.08740 R23 2.68261 -0.00007 0.00000 0.00461 0.00454 2.68714 R24 2.04521 -0.00035 0.00000 -0.00171 -0.00171 2.04350 R25 2.65068 -0.00649 0.00000 -0.02655 -0.02665 2.62402 A1 2.14428 -0.00146 0.00000 -0.01719 -0.01778 2.12650 A2 2.06399 0.00043 0.00000 0.01053 0.01004 2.07403 A3 1.68027 -0.00120 0.00000 -0.01991 -0.01894 1.66134 A4 2.01513 0.00093 0.00000 0.00511 0.00631 2.02144 A5 1.57015 0.00209 0.00000 0.03730 0.03589 1.60604 A6 1.78886 -0.00068 0.00000 -0.01432 -0.01411 1.77475 A7 2.06600 0.00108 0.00000 0.01040 0.00971 2.07571 A8 2.08551 -0.00040 0.00000 0.00191 0.00198 2.08749 A9 2.09316 -0.00042 0.00000 -0.00393 -0.00377 2.08940 A10 2.05724 -0.00068 0.00000 0.00192 0.00109 2.05832 A11 2.09316 0.00029 0.00000 -0.00142 -0.00102 2.09214 A12 2.11046 0.00043 0.00000 -0.00298 -0.00258 2.10788 A13 2.05080 -0.00104 0.00000 0.00757 0.00653 2.05733 A14 2.08647 0.00032 0.00000 -0.00196 -0.00191 2.08456 A15 1.71348 -0.00128 0.00000 -0.00279 -0.00232 1.71116 A16 2.05329 0.00071 0.00000 -0.00985 -0.00894 2.04435 A17 1.70689 0.00121 0.00000 0.00049 0.00013 1.70702 A18 1.69550 0.00012 0.00000 0.01155 0.01155 1.70704 A19 1.94224 0.00095 0.00000 0.01982 0.01718 1.95942 A20 1.96005 0.00014 0.00000 -0.01303 -0.01187 1.94818 A21 1.85967 0.00050 0.00000 0.00471 0.00528 1.86495 A22 1.94284 -0.00048 0.00000 -0.00166 -0.00085 1.94198 A23 1.90873 -0.00193 0.00000 -0.01834 -0.01759 1.89113 A24 1.84524 0.00077 0.00000 0.00751 0.00708 1.85232 A25 1.92940 0.00172 0.00000 0.02835 0.02535 1.95475 A26 1.93255 -0.00041 0.00000 -0.02303 -0.02168 1.91087 A27 1.90616 0.00073 0.00000 0.00957 0.01029 1.91646 A28 1.92436 -0.00100 0.00000 -0.01397 -0.01285 1.91151 A29 1.94688 -0.00199 0.00000 -0.01447 -0.01394 1.93294 A30 1.82200 0.00086 0.00000 0.01187 0.01137 1.83336 A31 1.70036 0.00158 0.00000 0.03569 0.03619 1.73656 A32 1.85037 -0.00013 0.00000 0.02714 0.02669 1.87706 A33 1.57670 -0.00009 0.00000 0.01615 0.01665 1.59335 A34 1.91443 0.00008 0.00000 -0.01059 -0.01122 1.90322 A35 2.03992 -0.00032 0.00000 -0.00926 -0.01057 2.02935 A36 2.23168 -0.00031 0.00000 -0.01627 -0.01780 2.21388 A37 1.84336 -0.00247 0.00000 0.00162 0.00175 1.84510 A38 1.91240 -0.00090 0.00000 0.00539 0.00545 1.91785 A39 1.91562 -0.00057 0.00000 0.00116 0.00111 1.91673 A40 1.86378 0.00328 0.00000 0.00757 0.00749 1.87127 A41 1.93456 -0.00005 0.00000 -0.00398 -0.00399 1.93056 A42 1.92235 -0.00182 0.00000 -0.01528 -0.01526 1.90709 A43 1.91382 0.00017 0.00000 0.00559 0.00557 1.91939 A44 1.86621 -0.00054 0.00000 -0.01635 -0.01715 1.84906 A45 1.54055 -0.00051 0.00000 -0.02237 -0.02153 1.51902 A46 1.84737 0.00019 0.00000 -0.01833 -0.01818 1.82920 A47 2.21113 0.00016 0.00000 0.01841 0.01702 2.22815 A48 1.88434 0.00093 0.00000 0.00943 0.00983 1.89417 A49 2.03299 -0.00061 0.00000 0.00560 0.00474 2.03773 A50 1.85341 -0.00196 0.00000 -0.00654 -0.00687 1.84654 D1 0.54371 0.00000 0.00000 0.00501 0.00413 0.54784 D2 -2.89250 0.00089 0.00000 0.03559 0.03489 -2.85761 D3 -2.97933 -0.00010 0.00000 0.00163 0.00137 -2.97796 D4 -0.13235 0.00079 0.00000 0.03222 0.03213 -0.10022 D5 -1.09736 -0.00150 0.00000 -0.02405 -0.02378 -1.12114 D6 1.74961 -0.00061 0.00000 0.00653 0.00698 1.75660 D7 -0.19963 -0.00089 0.00000 -0.09766 -0.09761 -0.29725 D8 1.93826 -0.00125 0.00000 -0.11170 -0.11171 1.82654 D9 -2.34802 -0.00002 0.00000 -0.10468 -0.10432 -2.45234 D10 -2.96957 -0.00071 0.00000 -0.09564 -0.09589 -3.06545 D11 -0.83168 -0.00107 0.00000 -0.10968 -0.10999 -0.94166 D12 1.16523 0.00016 0.00000 -0.10266 -0.10259 1.06264 D13 1.50118 -0.00108 0.00000 -0.09857 -0.09888 1.40230 D14 -2.64412 -0.00145 0.00000 -0.11261 -0.11298 -2.75710 D15 -0.64721 -0.00022 0.00000 -0.10559 -0.10559 -0.75280 D16 1.18003 0.00038 0.00000 -0.03806 -0.03741 1.14262 D17 -2.86921 0.00026 0.00000 -0.02984 -0.02988 -2.89909 D18 -0.82588 -0.00052 0.00000 -0.03281 -0.03281 -0.85869 D19 -0.96806 0.00166 0.00000 -0.02419 -0.02254 -0.99060 D20 1.26588 0.00154 0.00000 -0.01596 -0.01501 1.25087 D21 -2.97397 0.00076 0.00000 -0.01893 -0.01794 -2.99191 D22 -2.99461 0.00027 0.00000 -0.03710 -0.03616 -3.03077 D23 -0.76067 0.00014 0.00000 -0.02888 -0.02863 -0.78930 D24 1.28267 -0.00063 0.00000 -0.03185 -0.03156 1.25110 D25 -0.12837 0.00063 0.00000 0.05255 0.05232 -0.07605 D26 2.78988 0.00088 0.00000 0.03995 0.03996 2.82983 D27 -2.97402 -0.00027 0.00000 0.02080 0.02053 -2.95349 D28 -0.05577 -0.00002 0.00000 0.00820 0.00816 -0.04761 D29 -0.59705 0.00037 0.00000 -0.01379 -0.01334 -0.61038 D30 3.00376 0.00020 0.00000 -0.00137 -0.00106 3.00271 D31 1.20514 0.00076 0.00000 -0.01277 -0.01275 1.19238 D32 2.77021 0.00013 0.00000 -0.00128 -0.00107 2.76914 D33 0.08783 -0.00004 0.00000 0.01114 0.01121 0.09904 D34 -1.71080 0.00052 0.00000 -0.00026 -0.00048 -1.71128 D35 0.89275 -0.00110 0.00000 -0.08596 -0.08583 0.80692 D36 3.08405 -0.00089 0.00000 -0.08272 -0.08280 3.00126 D37 -1.18663 0.00040 0.00000 -0.07771 -0.07741 -1.26404 D38 -2.69921 -0.00103 0.00000 -0.09615 -0.09607 -2.79528 D39 -0.50791 -0.00082 0.00000 -0.09290 -0.09303 -0.60095 D40 1.50459 0.00047 0.00000 -0.08789 -0.08765 1.41694 D41 -0.91331 -0.00002 0.00000 -0.08501 -0.08496 -0.99827 D42 1.27798 0.00019 0.00000 -0.08177 -0.08192 1.19606 D43 -2.99270 0.00148 0.00000 -0.07676 -0.07654 -3.06924 D44 1.14849 0.00005 0.00000 -0.02476 -0.02445 1.12404 D45 -0.82391 -0.00058 0.00000 -0.03366 -0.03427 -0.85818 D46 -3.08962 -0.00017 0.00000 -0.02908 -0.02895 -3.11857 D47 -3.05117 -0.00103 0.00000 -0.01745 -0.01819 -3.06936 D48 1.25961 -0.00166 0.00000 -0.02635 -0.02801 1.23160 D49 -1.00610 -0.00126 0.00000 -0.02177 -0.02269 -1.02879 D50 -0.96926 0.00000 0.00000 -0.02490 -0.02476 -0.99402 D51 -2.94166 -0.00063 0.00000 -0.03379 -0.03458 -2.97624 D52 1.07582 -0.00023 0.00000 -0.02922 -0.02926 1.04656 D53 -0.46511 0.00105 0.00000 0.12567 0.12646 -0.33865 D54 -2.60778 0.00107 0.00000 0.14509 0.14570 -2.46207 D55 1.65944 0.00181 0.00000 0.14770 0.14770 1.80714 D56 -2.66595 0.00051 0.00000 0.12893 0.12959 -2.53636 D57 1.47457 0.00053 0.00000 0.14835 0.14883 1.62340 D58 -0.54139 0.00128 0.00000 0.15096 0.15083 -0.39057 D59 1.58473 0.00103 0.00000 0.13191 0.13209 1.71683 D60 -0.55794 0.00105 0.00000 0.15134 0.15134 -0.40660 D61 -2.57390 0.00180 0.00000 0.15394 0.15333 -2.42057 D62 -2.08637 0.00004 0.00000 -0.01362 -0.01351 -2.09988 D63 -0.16633 0.00059 0.00000 0.02855 0.02829 -0.13804 D64 2.55324 -0.00062 0.00000 -0.04885 -0.04902 2.50422 D65 -0.20767 0.00053 0.00000 0.04194 0.04224 -0.16544 D66 -1.96690 0.00158 0.00000 0.07664 0.07755 -1.88935 D67 1.77325 0.00092 0.00000 0.01733 0.01761 1.79086 D68 -2.02651 -0.00123 0.00000 -0.00630 -0.00630 -2.03281 D69 2.49745 -0.00018 0.00000 0.02840 0.02902 2.52647 D70 -0.04558 -0.00084 0.00000 -0.03091 -0.03092 -0.07650 D71 1.59623 0.00014 0.00000 0.07954 0.07889 1.67512 D72 -0.16300 0.00119 0.00000 0.11425 0.11421 -0.04879 D73 -2.70603 0.00053 0.00000 0.05494 0.05427 -2.65176 D74 2.39344 -0.00058 0.00000 -0.02649 -0.02649 2.36695 D75 -1.76161 -0.00159 0.00000 -0.02722 -0.02721 -1.78882 D76 0.31171 0.00019 0.00000 -0.01557 -0.01558 0.29613 D77 -0.34121 -0.00086 0.00000 -0.00204 -0.00201 -0.34322 D78 -2.41649 -0.00071 0.00000 -0.00457 -0.00450 -2.42099 D79 1.73327 0.00043 0.00000 0.00671 0.00674 1.74002 D80 2.23351 0.00031 0.00000 -0.00504 -0.00560 2.22791 D81 0.24006 0.00042 0.00000 0.01824 0.01834 0.25840 D82 -2.37239 -0.00039 0.00000 -0.03900 -0.03873 -2.41112 Item Value Threshold Converged? Maximum Force 0.006861 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.309691 0.001800 NO RMS Displacement 0.053241 0.001200 NO Predicted change in Energy=-2.854309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185573 -1.370653 0.347697 2 6 0 0.843530 -0.717727 1.520776 3 6 0 0.716055 0.687980 1.507603 4 6 0 1.031096 1.357722 0.335260 5 6 0 2.165775 0.811439 -0.510823 6 6 0 2.070115 -0.721946 -0.700917 7 1 0 1.133403 -2.458099 0.317427 8 1 0 0.441836 -1.287427 2.355014 9 1 0 0.178861 1.190386 2.307965 10 1 0 0.819223 2.421934 0.253852 11 1 0 2.235584 1.328312 -1.475606 12 1 0 3.075872 -1.161018 -0.654363 13 1 0 1.697938 -0.967307 -1.705564 14 1 0 3.099123 1.036287 0.024291 15 6 0 -0.691966 0.602248 -0.934955 16 8 0 -1.759719 1.172140 -0.237415 17 6 0 -2.569476 0.085733 0.179755 18 6 0 -0.742974 -0.776113 -0.793085 19 1 0 -0.332606 1.152991 -1.793572 20 1 0 -2.871725 0.225591 1.221256 21 1 0 -3.455555 0.005993 -0.474965 22 1 0 -0.474293 -1.526013 -1.524404 23 8 0 -1.780108 -1.092319 0.074382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385432 0.000000 3 C 2.409108 1.411537 0.000000 4 C 2.732773 2.397523 1.386432 0.000000 5 C 2.541531 2.866021 2.488167 1.517161 0.000000 6 C 1.517507 2.537804 2.949395 2.545239 1.548081 7 H 1.089117 2.135642 3.389470 3.817234 3.527275 8 H 2.142287 1.087138 2.166918 3.379859 3.948446 9 H 3.378616 2.168490 1.087000 2.155429 3.469438 10 H 3.811396 3.385729 2.142226 1.088148 2.234195 11 H 3.422188 3.886180 3.408596 2.175060 1.096739 12 H 2.149721 3.148188 3.696164 3.391830 2.177032 13 H 2.154318 3.346875 3.745465 3.164711 2.193220 14 H 3.091864 3.225481 2.828523 2.115835 1.099109 15 C 3.010430 3.182876 2.820632 2.270051 2.896607 16 O 3.934832 3.666026 3.067403 2.855004 3.951501 17 C 4.031087 3.753998 3.594523 3.821814 4.840057 18 C 2.318222 2.806129 3.092814 2.995620 3.325780 19 H 3.641248 3.983439 3.494808 2.536439 2.829136 20 H 4.446658 3.844826 3.628769 4.159173 5.359078 21 H 4.910397 4.794673 4.668834 4.755384 5.678854 22 H 2.506801 3.415129 3.938497 3.747062 3.668922 23 O 2.991226 3.019247 3.384438 3.738132 4.420040 6 7 8 9 10 6 C 0.000000 7 H 2.220063 0.000000 8 H 3.508529 2.449591 0.000000 9 H 4.035744 4.264368 2.492173 0.000000 10 H 3.515722 4.890549 4.279796 2.479143 0.000000 11 H 2.197972 4.332052 4.973255 4.308659 2.488597 12 H 1.098407 2.529818 4.001309 4.764154 4.330689 13 H 1.099105 2.575588 4.262459 4.803296 4.012283 14 H 2.162445 4.020039 4.230022 3.710370 2.677809 15 C 3.072027 3.777057 3.959832 3.408927 2.647303 16 O 4.297677 4.675109 4.197261 3.199592 2.907623 17 C 4.791005 4.494591 3.960470 3.647314 4.116626 18 C 2.815119 2.753744 3.402314 3.785949 3.709992 19 H 3.237646 4.432322 4.875056 4.133474 2.669995 20 H 5.386498 4.905115 3.815012 3.379029 4.402600 21 H 5.577991 5.268603 4.987120 4.728263 4.964038 22 H 2.792609 2.616451 3.993256 4.742625 4.519034 23 O 3.944931 3.226914 3.190044 3.746625 4.374781 11 12 13 14 15 11 H 0.000000 12 H 2.752688 0.000000 13 H 2.368926 1.743917 0.000000 14 H 1.755183 2.299840 2.995013 0.000000 15 C 3.064314 4.169465 2.961246 3.934577 0.000000 16 O 4.185684 5.385203 4.322972 4.867781 1.396939 17 C 5.231904 5.841241 4.782692 5.749847 2.243749 18 C 3.710289 3.840700 2.612895 4.326038 1.386581 19 H 2.593731 4.274360 2.937094 3.885229 1.081518 20 H 5.879937 6.388626 5.556177 6.143368 3.089088 21 H 5.927805 6.637291 5.387038 6.653914 2.864357 22 H 3.936113 3.673399 2.250235 4.661881 2.219082 23 O 4.938390 4.910838 3.909046 5.323567 2.252637 16 17 18 19 20 16 O 0.000000 17 C 1.417751 0.000000 18 C 2.266767 2.241720 0.000000 19 H 2.111550 3.168067 2.211520 0.000000 20 H 2.064033 1.093453 3.097187 4.049245 0.000000 21 H 2.071760 1.104605 2.840949 3.578707 1.807276 22 H 3.254027 3.145103 1.081372 2.696218 4.044063 23 O 2.285916 1.421975 1.388572 3.259745 2.060057 21 22 23 21 H 0.000000 22 H 3.512306 0.000000 23 O 2.077305 2.109350 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200207 -1.374974 0.152466 2 6 0 0.874648 -0.840881 1.388660 3 6 0 0.722929 0.557233 1.509883 4 6 0 0.998943 1.339222 0.398801 5 6 0 2.122647 0.896020 -0.519153 6 6 0 2.048741 -0.614531 -0.849804 7 1 0 1.165908 -2.455667 0.021693 8 1 0 0.502388 -1.493437 2.174447 9 1 0 0.196137 0.972478 2.365238 10 1 0 0.767090 2.402130 0.421978 11 1 0 2.161003 1.501789 -1.432613 12 1 0 3.062659 -1.036661 -0.866415 13 1 0 1.657371 -0.772301 -1.864679 14 1 0 3.064301 1.087885 0.014247 15 6 0 -0.740260 0.672491 -0.898801 16 8 0 -1.800949 1.154321 -0.127947 17 6 0 -2.582053 0.018438 0.203209 18 6 0 -0.764401 -0.713816 -0.885484 19 1 0 -0.410565 1.307637 -1.709708 20 1 0 -2.862161 0.054815 1.259550 21 1 0 -3.481737 -0.016926 -0.436688 22 1 0 -0.500169 -1.387015 -1.689443 23 8 0 -1.775381 -1.129313 -0.029087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9701113 1.0040154 0.9318439 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 650.4286003203 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= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002552 0.002506 -0.001838 Ang= -0.46 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) = -500.489336757 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 0.000375234 0.001377059 0.000615910 2 6 0.000225413 0.000299117 0.000154896 3 6 0.000005531 -0.000425736 -0.001061128 4 6 -0.000590740 -0.001328373 0.000514840 5 6 0.000562800 0.000527036 0.001622905 6 6 -0.001386444 -0.000970608 -0.000927836 7 1 -0.000711122 0.000070672 -0.000251903 8 1 0.000069989 0.000032535 0.000032429 9 1 0.000172314 -0.000000922 0.000084434 10 1 0.000557068 0.000151488 0.000401837 11 1 -0.000866899 -0.000485536 -0.000162364 12 1 0.000095583 0.000419860 0.000888420 13 1 0.000517971 -0.001054615 -0.000624355 14 1 0.000500072 0.000959591 -0.000903953 15 6 0.000863683 -0.000480971 0.000783004 16 8 0.000489311 0.000666700 -0.000261202 17 6 -0.000148072 -0.000719566 0.000323467 18 6 0.000480053 0.001069323 -0.000909832 19 1 -0.000883661 0.000097692 -0.000242682 20 1 0.000066782 0.000096127 0.000006627 21 1 0.000000527 -0.000196617 0.000046236 22 1 0.000723846 0.000130736 0.000167387 23 8 -0.001119238 -0.000234993 -0.000297137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622905 RMS 0.000638580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797478 RMS 0.000278252 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00111 0.00269 0.00444 0.00509 Eigenvalues --- 0.01346 0.01451 0.01505 0.01606 0.02305 Eigenvalues --- 0.02377 0.02530 0.02843 0.03221 0.03507 Eigenvalues --- 0.03598 0.04073 0.04364 0.04639 0.05181 Eigenvalues --- 0.05183 0.05468 0.07192 0.07197 0.07504 Eigenvalues --- 0.07546 0.07945 0.08534 0.09165 0.09438 Eigenvalues --- 0.09622 0.10143 0.10667 0.10960 0.11797 Eigenvalues --- 0.11859 0.12602 0.14484 0.18303 0.18957 Eigenvalues --- 0.23056 0.25468 0.25615 0.25745 0.28545 Eigenvalues --- 0.29105 0.29877 0.30400 0.31495 0.31895 Eigenvalues --- 0.31936 0.32752 0.33966 0.35267 0.35272 Eigenvalues --- 0.35969 0.36063 0.37320 0.38795 0.39097 Eigenvalues --- 0.41405 0.41512 0.43817 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 0.56268 0.56041 -0.17470 0.17400 0.15842 D82 R18 D1 D66 D29 1 -0.15408 -0.12331 -0.12047 0.11521 0.11433 RFO step: Lambda0=2.696177355D-07 Lambda=-1.38609075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06264494 RMS(Int)= 0.00216287 Iteration 2 RMS(Cart)= 0.00276080 RMS(Int)= 0.00049594 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00049593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61809 -0.00029 0.00000 -0.00513 -0.00503 2.61306 R2 2.86767 -0.00062 0.00000 -0.00483 -0.00476 2.86291 R3 2.05813 -0.00003 0.00000 0.00014 0.00014 2.05827 R4 4.38080 -0.00023 0.00000 -0.01587 -0.01588 4.36493 R5 2.66742 -0.00070 0.00000 -0.00394 -0.00381 2.66361 R6 2.05439 -0.00002 0.00000 -0.00009 -0.00009 2.05430 R7 2.61998 -0.00080 0.00000 -0.00801 -0.00798 2.61199 R8 2.05413 -0.00002 0.00000 -0.00002 -0.00002 2.05411 R9 2.86702 -0.00032 0.00000 -0.00230 -0.00236 2.86466 R10 2.05630 0.00001 0.00000 0.00097 0.00097 2.05727 R11 4.28977 -0.00008 0.00000 0.02965 0.02958 4.31935 R12 2.92545 0.00058 0.00000 0.01343 0.01343 2.93888 R13 2.07254 -0.00014 0.00000 0.00095 0.00095 2.07348 R14 2.07702 0.00018 0.00000 0.00034 0.00034 2.07736 R15 2.07569 -0.00004 0.00000 0.00050 0.00050 2.07619 R16 2.07701 0.00063 0.00000 0.00244 0.00244 2.07944 R17 2.63983 0.00001 0.00000 -0.00628 -0.00637 2.63346 R18 2.62026 -0.00059 0.00000 -0.00531 -0.00602 2.61424 R19 2.04377 -0.00005 0.00000 -0.00015 -0.00015 2.04362 R20 2.67916 0.00060 0.00000 0.01116 0.01171 2.69087 R21 2.06633 0.00000 0.00000 0.00037 0.00037 2.06669 R22 2.08740 -0.00001 0.00000 -0.00047 -0.00047 2.08693 R23 2.68714 -0.00050 0.00000 -0.00700 -0.00662 2.68052 R24 2.04350 -0.00002 0.00000 -0.00069 -0.00069 2.04281 R25 2.62402 0.00067 0.00000 0.00906 0.00877 2.63279 A1 2.12650 0.00042 0.00000 0.00434 0.00383 2.13033 A2 2.07403 -0.00009 0.00000 -0.00230 -0.00202 2.07201 A3 1.66134 0.00037 0.00000 0.02875 0.02864 1.68997 A4 2.02144 -0.00028 0.00000 -0.00218 -0.00193 2.01951 A5 1.60604 -0.00039 0.00000 -0.00487 -0.00553 1.60051 A6 1.77475 -0.00012 0.00000 -0.02465 -0.02410 1.75066 A7 2.07571 -0.00020 0.00000 -0.00402 -0.00456 2.07115 A8 2.08749 0.00015 0.00000 0.00330 0.00358 2.09107 A9 2.08940 0.00004 0.00000 0.00246 0.00265 2.09204 A10 2.05832 0.00019 0.00000 0.00565 0.00507 2.06339 A11 2.09214 -0.00012 0.00000 -0.00081 -0.00055 2.09159 A12 2.10788 -0.00006 0.00000 -0.00422 -0.00396 2.10392 A13 2.05733 0.00019 0.00000 0.02302 0.02266 2.08000 A14 2.08456 -0.00006 0.00000 -0.00706 -0.00707 2.07749 A15 1.71116 0.00034 0.00000 -0.00248 -0.00241 1.70876 A16 2.04435 -0.00017 0.00000 -0.01206 -0.01157 2.03278 A17 1.70702 -0.00026 0.00000 -0.02493 -0.02554 1.68148 A18 1.70704 0.00003 0.00000 0.01860 0.01905 1.72610 A19 1.95942 -0.00021 0.00000 0.00762 0.00531 1.96473 A20 1.94818 0.00001 0.00000 -0.01276 -0.01210 1.93608 A21 1.86495 0.00014 0.00000 0.01109 0.01155 1.87650 A22 1.94198 -0.00009 0.00000 -0.01122 -0.01066 1.93132 A23 1.89113 0.00034 0.00000 0.01503 0.01561 1.90674 A24 1.85232 -0.00016 0.00000 -0.00868 -0.00891 1.84341 A25 1.95475 -0.00034 0.00000 0.00479 0.00301 1.95776 A26 1.91087 0.00011 0.00000 -0.00731 -0.00686 1.90401 A27 1.91646 -0.00014 0.00000 -0.00201 -0.00147 1.91498 A28 1.91151 -0.00023 0.00000 -0.00929 -0.00848 1.90302 A29 1.93294 0.00068 0.00000 0.01238 0.01263 1.94557 A30 1.83336 -0.00007 0.00000 0.00088 0.00063 1.83399 A31 1.73656 0.00010 0.00000 0.02065 0.02171 1.75827 A32 1.87706 -0.00017 0.00000 -0.00275 -0.00458 1.87248 A33 1.59335 0.00019 0.00000 -0.01914 -0.01838 1.57496 A34 1.90322 0.00013 0.00000 0.00202 0.00180 1.90502 A35 2.02935 -0.00027 0.00000 -0.00253 -0.00233 2.02702 A36 2.21388 0.00006 0.00000 0.00288 0.00295 2.21683 A37 1.84510 -0.00002 0.00000 0.00199 0.00133 1.84643 A38 1.91785 -0.00003 0.00000 -0.00789 -0.00803 1.90983 A39 1.91673 0.00017 0.00000 0.00181 0.00203 1.91876 A40 1.87127 -0.00014 0.00000 0.00189 0.00172 1.87299 A41 1.93056 0.00002 0.00000 -0.00017 -0.00018 1.93039 A42 1.90709 0.00011 0.00000 0.00811 0.00805 1.91514 A43 1.91939 -0.00014 0.00000 -0.00369 -0.00353 1.91585 A44 1.84906 0.00005 0.00000 0.01278 0.01115 1.86021 A45 1.51902 -0.00013 0.00000 0.00503 0.00568 1.52470 A46 1.82920 -0.00002 0.00000 -0.01393 -0.01292 1.81628 A47 2.22815 0.00017 0.00000 -0.00308 -0.00299 2.22516 A48 1.89417 -0.00003 0.00000 0.00487 0.00466 1.89882 A49 2.03773 -0.00009 0.00000 -0.00532 -0.00517 2.03256 A50 1.84654 0.00009 0.00000 0.00579 0.00463 1.85117 D1 0.54784 -0.00002 0.00000 0.00692 0.00685 0.55469 D2 -2.85761 -0.00002 0.00000 0.01461 0.01442 -2.84319 D3 -2.97796 0.00009 0.00000 0.00599 0.00605 -2.97191 D4 -0.10022 0.00009 0.00000 0.01368 0.01362 -0.08660 D5 -1.12114 0.00015 0.00000 -0.00617 -0.00550 -1.12664 D6 1.75660 0.00015 0.00000 0.00153 0.00207 1.75867 D7 -0.29725 0.00008 0.00000 -0.07956 -0.07979 -0.37703 D8 1.82654 -0.00036 0.00000 -0.09322 -0.09325 1.73330 D9 -2.45234 -0.00046 0.00000 -0.09737 -0.09712 -2.54947 D10 -3.06545 -0.00006 0.00000 -0.07858 -0.07894 3.13879 D11 -0.94166 -0.00050 0.00000 -0.09223 -0.09240 -1.03407 D12 1.06264 -0.00060 0.00000 -0.09639 -0.09628 0.96636 D13 1.40230 0.00032 0.00000 -0.04812 -0.04889 1.35341 D14 -2.75710 -0.00012 0.00000 -0.06177 -0.06235 -2.81945 D15 -0.75280 -0.00022 0.00000 -0.06593 -0.06623 -0.81903 D16 1.14262 -0.00025 0.00000 -0.08015 -0.08042 1.06220 D17 -2.89909 -0.00011 0.00000 -0.07971 -0.07980 -2.97889 D18 -0.85869 -0.00024 0.00000 -0.08493 -0.08462 -0.94331 D19 -0.99060 -0.00067 0.00000 -0.08674 -0.08651 -1.07711 D20 1.25087 -0.00052 0.00000 -0.08631 -0.08589 1.16499 D21 -2.99191 -0.00065 0.00000 -0.09153 -0.09071 -3.08262 D22 -3.03077 -0.00026 0.00000 -0.07972 -0.08001 -3.11078 D23 -0.78930 -0.00012 0.00000 -0.07929 -0.07938 -0.86868 D24 1.25110 -0.00024 0.00000 -0.08451 -0.08421 1.16690 D25 -0.07605 0.00005 0.00000 0.02715 0.02733 -0.04872 D26 2.82983 0.00010 0.00000 0.02949 0.02942 2.85925 D27 -2.95349 0.00003 0.00000 0.01932 0.01961 -2.93388 D28 -0.04761 0.00008 0.00000 0.02166 0.02170 -0.02590 D29 -0.61038 -0.00005 0.00000 0.01090 0.01118 -0.59921 D30 3.00271 0.00011 0.00000 0.00515 0.00491 3.00762 D31 1.19238 -0.00011 0.00000 -0.01332 -0.01409 1.17829 D32 2.76914 -0.00009 0.00000 0.00804 0.00857 2.77771 D33 0.09904 0.00007 0.00000 0.00230 0.00231 0.10136 D34 -1.71128 -0.00015 0.00000 -0.01618 -0.01669 -1.72797 D35 0.80692 -0.00001 0.00000 -0.08781 -0.08793 0.71899 D36 3.00126 -0.00029 0.00000 -0.10689 -0.10742 2.89384 D37 -1.26404 -0.00039 0.00000 -0.11752 -0.11777 -1.38182 D38 -2.79528 -0.00014 0.00000 -0.08113 -0.08091 -2.87620 D39 -0.60095 -0.00041 0.00000 -0.10021 -0.10041 -0.70135 D40 1.41694 -0.00052 0.00000 -0.11084 -0.11076 1.30618 D41 -0.99827 -0.00030 0.00000 -0.07670 -0.07588 -1.07416 D42 1.19606 -0.00058 0.00000 -0.09578 -0.09538 1.10069 D43 -3.06924 -0.00068 0.00000 -0.10641 -0.10573 3.10822 D44 1.12404 0.00010 0.00000 -0.06431 -0.06453 1.05951 D45 -0.85818 -0.00002 0.00000 -0.07428 -0.07414 -0.93232 D46 -3.11857 -0.00012 0.00000 -0.06842 -0.06842 3.09620 D47 -3.06936 0.00031 0.00000 -0.04703 -0.04761 -3.11697 D48 1.23160 0.00019 0.00000 -0.05699 -0.05722 1.17438 D49 -1.02879 0.00009 0.00000 -0.05114 -0.05150 -1.08029 D50 -0.99402 0.00008 0.00000 -0.06099 -0.06136 -1.05538 D51 -2.97624 -0.00005 0.00000 -0.07096 -0.07097 -3.04721 D52 1.04656 -0.00015 0.00000 -0.06510 -0.06525 0.98130 D53 -0.33865 0.00000 0.00000 0.11228 0.11217 -0.22648 D54 -2.46207 0.00024 0.00000 0.12479 0.12470 -2.33738 D55 1.80714 0.00008 0.00000 0.12210 0.12176 1.92890 D56 -2.53636 0.00023 0.00000 0.13218 0.13243 -2.40393 D57 1.62340 0.00047 0.00000 0.14470 0.14495 1.76835 D58 -0.39057 0.00030 0.00000 0.14200 0.14201 -0.24855 D59 1.71683 0.00026 0.00000 0.14002 0.14000 1.85683 D60 -0.40660 0.00051 0.00000 0.15254 0.15253 -0.25407 D61 -2.42057 0.00034 0.00000 0.14984 0.14959 -2.27098 D62 -2.09988 0.00010 0.00000 -0.03233 -0.03111 -2.13099 D63 -0.13804 0.00000 0.00000 -0.02558 -0.02584 -0.16389 D64 2.50422 -0.00011 0.00000 -0.02064 -0.02080 2.48342 D65 -0.16544 0.00020 0.00000 0.08832 0.08829 -0.07715 D66 -1.88935 0.00025 0.00000 0.07236 0.07277 -1.81658 D67 1.79086 0.00019 0.00000 0.08064 0.08092 1.87178 D68 -2.03281 0.00010 0.00000 0.06507 0.06474 -1.96807 D69 2.52647 0.00016 0.00000 0.04911 0.04923 2.57569 D70 -0.07650 0.00010 0.00000 0.05739 0.05737 -0.01913 D71 1.67512 0.00034 0.00000 0.06147 0.06097 1.73610 D72 -0.04879 0.00040 0.00000 0.04552 0.04546 -0.00333 D73 -2.65176 0.00034 0.00000 0.05379 0.05361 -2.59815 D74 2.36695 -0.00001 0.00000 -0.00714 -0.00714 2.35981 D75 -1.78882 0.00011 0.00000 -0.01130 -0.01124 -1.80006 D76 0.29613 -0.00004 0.00000 -0.01360 -0.01334 0.28279 D77 -0.34322 0.00012 0.00000 0.04866 0.04826 -0.29496 D78 -2.42099 0.00017 0.00000 0.05255 0.05244 -2.36856 D79 1.74002 0.00016 0.00000 0.04990 0.04974 1.78976 D80 2.22791 -0.00001 0.00000 -0.05343 -0.05485 2.17306 D81 0.25840 -0.00005 0.00000 -0.06344 -0.06334 0.19505 D82 -2.41112 -0.00019 0.00000 -0.05652 -0.05654 -2.46766 Item Value Threshold Converged? Maximum Force 0.000797 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.256277 0.001800 NO RMS Displacement 0.062773 0.001200 NO Predicted change in Energy=-1.027397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149224 -1.361145 0.366817 2 6 0 0.819656 -0.701084 1.536330 3 6 0 0.746571 0.706454 1.520834 4 6 0 1.066071 1.364723 0.348187 5 6 0 2.150137 0.796721 -0.546334 6 6 0 2.073591 -0.751859 -0.667349 7 1 0 1.050665 -2.445311 0.332159 8 1 0 0.394282 -1.256100 2.368663 9 1 0 0.243787 1.230859 2.329381 10 1 0 0.894145 2.437613 0.280890 11 1 0 2.124385 1.264259 -1.538644 12 1 0 3.081039 -1.171427 -0.540493 13 1 0 1.759085 -1.062086 -1.675175 14 1 0 3.119501 1.078751 -0.111325 15 6 0 -0.701746 0.643862 -0.908642 16 8 0 -1.769142 1.154746 -0.172643 17 6 0 -2.574696 0.032284 0.172007 18 6 0 -0.720951 -0.737535 -0.836856 19 1 0 -0.363343 1.247983 -1.739321 20 1 0 -2.864561 0.101986 1.224235 21 1 0 -3.468422 -0.002932 -0.475774 22 1 0 -0.405569 -1.440247 -1.595347 23 8 0 -1.788146 -1.130381 -0.031991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401843 1.409520 0.000000 4 C 2.727199 2.395822 1.382208 0.000000 5 C 2.547951 2.889825 2.500266 1.515913 0.000000 6 C 1.514986 2.535968 2.945472 2.554668 1.555186 7 H 1.089189 2.132070 3.382166 3.810099 3.534312 8 H 2.142046 1.087089 2.166688 3.376734 3.974205 9 H 3.374902 2.166324 1.086987 2.149232 3.477410 10 H 3.808281 3.381286 2.134514 1.088660 2.225835 11 H 3.387398 3.875611 3.401459 2.165700 1.097240 12 H 2.142688 3.106166 3.636653 3.358854 2.177204 13 H 2.151999 3.365504 3.790435 3.234759 2.209608 14 H 3.172334 3.342435 2.904022 2.123560 1.099291 15 C 3.012132 3.178276 2.829116 2.285703 2.878866 16 O 3.890705 3.614771 3.065557 2.890292 3.953299 17 C 3.980851 3.731063 3.647555 3.880930 4.839878 18 C 2.309821 2.829631 3.130084 3.002875 3.268254 19 H 3.678481 3.991020 3.486226 2.532695 2.818587 20 H 4.357337 3.783620 3.673367 4.220406 5.363279 21 H 4.886447 4.787859 4.717610 4.807392 5.675617 22 H 2.504740 3.443100 3.955545 3.716303 3.554727 23 O 2.973288 3.073200 3.494284 3.810070 4.414560 6 7 8 9 10 6 C 0.000000 7 H 2.216568 0.000000 8 H 3.505953 2.447940 0.000000 9 H 4.032338 4.260772 2.491818 0.000000 10 H 3.530294 4.885701 4.272255 2.464860 0.000000 11 H 2.196922 4.291117 4.961100 4.301091 2.490172 12 H 1.098672 2.550827 3.960937 4.696504 4.299109 13 H 1.100394 2.538614 4.272348 4.856974 4.101488 14 H 2.180418 4.110447 4.362188 3.774906 2.636768 15 C 3.115887 3.762117 3.943585 3.423944 2.679440 16 O 4.318156 4.600712 4.117137 3.212133 2.990742 17 C 4.788107 4.394015 3.911529 3.746290 4.222597 18 C 2.799714 2.724284 3.433366 3.851019 3.733558 19 H 3.329735 4.464400 4.870313 4.113786 2.660404 20 H 5.356536 4.755367 3.711356 3.486765 4.524701 21 H 5.595668 5.200012 4.957997 4.813692 5.055769 22 H 2.735195 2.616495 4.048091 4.791655 4.499702 23 O 3.931917 3.149682 3.246834 3.909000 4.474724 11 12 13 14 15 11 H 0.000000 12 H 2.800724 0.000000 13 H 2.358806 1.745571 0.000000 14 H 1.749831 2.291062 2.979856 0.000000 15 C 2.961218 4.211920 3.090877 3.927693 0.000000 16 O 4.127651 5.391720 4.429485 4.889618 1.393568 17 C 5.150286 5.826140 4.836464 5.796486 2.247170 18 C 3.549030 3.838127 2.637933 4.309798 1.383394 19 H 2.495861 4.376584 3.137711 3.848274 1.081437 20 H 5.820133 6.331350 5.580300 6.208606 3.085540 21 H 5.832234 6.653195 5.466919 6.686075 2.874059 22 H 3.703813 3.652590 2.198887 4.579715 2.214226 23 O 4.828271 4.895837 3.909932 5.382523 2.257592 16 17 18 19 20 16 O 0.000000 17 C 1.423946 0.000000 18 C 2.262877 2.246507 0.000000 19 H 2.106999 3.165625 2.210114 0.000000 20 H 2.063859 1.093647 3.089976 4.043768 0.000000 21 H 2.078380 1.104358 2.866814 3.578108 1.807121 22 H 3.258437 3.161803 1.081008 2.692414 4.046624 23 O 2.289531 1.418473 1.393213 3.256018 2.062886 21 22 23 21 H 0.000000 22 H 3.563761 0.000000 23 O 2.071572 2.109886 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148548 -1.366463 0.259436 2 6 0 0.853001 -0.737146 1.454705 3 6 0 0.775465 0.670065 1.476899 4 6 0 1.057093 1.358695 0.312008 5 6 0 2.114925 0.817239 -0.629167 6 6 0 2.039131 -0.728084 -0.786756 7 1 0 1.052067 -2.449768 0.200505 8 1 0 0.454852 -1.314402 2.285376 9 1 0 0.296137 1.172199 2.313348 10 1 0 0.880133 2.432307 0.277025 11 1 0 2.057521 1.309427 -1.608142 12 1 0 3.051178 -1.147054 -0.701278 13 1 0 1.694852 -1.014067 -1.792019 14 1 0 3.096325 1.091773 -0.216947 15 6 0 -0.746253 0.663199 -0.908102 16 8 0 -1.792105 1.151593 -0.127271 17 6 0 -2.583544 0.017930 0.213397 18 6 0 -0.759316 -0.719624 -0.870577 19 1 0 -0.435122 1.289188 -1.733232 20 1 0 -2.841308 0.060164 1.275394 21 1 0 -3.496549 -0.004258 -0.407518 22 1 0 -0.465263 -1.401942 -1.655787 23 8 0 -1.800286 -1.136397 -0.043701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559726 1.0006843 0.9302839 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 649.6094972953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 0.030273 -0.002387 0.006402 Ang= 3.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490110358 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304409 -0.001732252 -0.001231499 2 6 -0.000025052 -0.000471066 0.000042243 3 6 -0.000119279 0.000477679 0.001249617 4 6 0.000740115 0.001181318 -0.000833600 5 6 -0.000829577 -0.000299599 -0.001319110 6 6 0.001108018 0.000348604 0.001016085 7 1 -0.000065872 -0.000055564 -0.000088313 8 1 0.000000900 -0.000021016 -0.000001485 9 1 -0.000074347 0.000069756 -0.000023791 10 1 0.000059701 -0.000005635 -0.000168104 11 1 -0.000475978 0.000253735 -0.000002967 12 1 -0.000144588 -0.000159369 0.000474571 13 1 0.000950078 0.000677831 0.000435477 14 1 -0.000113798 -0.000352856 -0.000117706 15 6 0.001030233 0.000796132 0.000406991 16 8 -0.001925470 -0.001621654 0.000211739 17 6 0.000410030 0.002225717 -0.000541920 18 6 -0.002506888 -0.000725736 0.000650215 19 1 0.000349422 -0.000012532 -0.000014473 20 1 -0.000005787 -0.000291881 0.000010004 21 1 -0.000060690 0.000412970 0.000061211 22 1 -0.000198236 -0.000036298 -0.000035083 23 8 0.002201476 -0.000658284 -0.000180099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506888 RMS 0.000790637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656112 RMS 0.000360590 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00120 0.00273 0.00452 0.00510 Eigenvalues --- 0.01346 0.01451 0.01505 0.01609 0.02306 Eigenvalues --- 0.02382 0.02536 0.02845 0.03222 0.03510 Eigenvalues --- 0.03618 0.04080 0.04365 0.04644 0.05185 Eigenvalues --- 0.05186 0.05471 0.07200 0.07223 0.07508 Eigenvalues --- 0.07550 0.07946 0.08544 0.09210 0.09459 Eigenvalues --- 0.09648 0.10156 0.10675 0.10966 0.11808 Eigenvalues --- 0.11869 0.12633 0.14532 0.18470 0.18988 Eigenvalues --- 0.23136 0.25519 0.25764 0.25810 0.28632 Eigenvalues --- 0.29227 0.29884 0.30411 0.31508 0.31907 Eigenvalues --- 0.31981 0.32752 0.33971 0.35268 0.35273 Eigenvalues --- 0.35971 0.36063 0.37379 0.38796 0.39108 Eigenvalues --- 0.41484 0.41589 0.43849 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 -0.56217 -0.56135 0.17512 -0.17378 -0.15770 D82 R18 D1 D29 D7 1 0.15424 0.12362 0.11989 -0.11521 -0.11490 RFO step: Lambda0=1.469470675D-07 Lambda=-6.07508367D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03605926 RMS(Int)= 0.00094903 Iteration 2 RMS(Cart)= 0.00116412 RMS(Int)= 0.00028082 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00056 0.00000 -0.00006 -0.00010 2.61295 R2 2.86291 0.00045 0.00000 -0.00222 -0.00221 2.86070 R3 2.05827 0.00006 0.00000 -0.00022 -0.00022 2.05805 R4 4.36493 0.00052 0.00000 0.01501 0.01500 4.37993 R5 2.66361 0.00104 0.00000 0.00404 0.00401 2.66761 R6 2.05430 0.00001 0.00000 0.00000 0.00000 2.05430 R7 2.61199 0.00107 0.00000 0.00167 0.00168 2.61367 R8 2.05411 0.00005 0.00000 0.00020 0.00020 2.05431 R9 2.86466 -0.00003 0.00000 -0.00252 -0.00246 2.86220 R10 2.05727 -0.00001 0.00000 0.00029 0.00029 2.05756 R11 4.31935 -0.00010 0.00000 0.00199 0.00196 4.32131 R12 2.93888 -0.00009 0.00000 0.00449 0.00459 2.94347 R13 2.07348 0.00012 0.00000 0.00083 0.00083 2.07431 R14 2.07736 -0.00024 0.00000 -0.00082 -0.00082 2.07654 R15 2.07619 -0.00002 0.00000 -0.00012 -0.00012 2.07607 R16 2.07944 -0.00086 0.00000 -0.00280 -0.00280 2.07664 R17 2.63346 0.00045 0.00000 0.00459 0.00454 2.63801 R18 2.61424 0.00064 0.00000 -0.00111 -0.00132 2.61291 R19 2.04362 0.00011 0.00000 0.00010 0.00010 2.04372 R20 2.69087 -0.00166 0.00000 -0.01318 -0.01305 2.67782 R21 2.06669 -0.00001 0.00000 0.00015 0.00015 2.06685 R22 2.08693 0.00000 0.00000 0.00009 0.00009 2.08703 R23 2.68052 0.00130 0.00000 0.01119 0.01131 2.69184 R24 2.04281 -0.00001 0.00000 0.00020 0.00020 2.04301 R25 2.63279 -0.00145 0.00000 -0.00758 -0.00764 2.62515 A1 2.13033 -0.00061 0.00000 -0.01198 -0.01247 2.11786 A2 2.07201 0.00019 0.00000 0.00416 0.00413 2.07614 A3 1.68997 -0.00042 0.00000 -0.00232 -0.00197 1.68801 A4 2.01951 0.00035 0.00000 0.00280 0.00324 2.02275 A5 1.60051 0.00056 0.00000 0.02227 0.02193 1.62244 A6 1.75066 0.00004 0.00000 -0.00700 -0.00699 1.74366 A7 2.07115 0.00026 0.00000 0.00145 0.00108 2.07223 A8 2.09107 -0.00013 0.00000 0.00210 0.00227 2.09334 A9 2.09204 -0.00010 0.00000 -0.00299 -0.00279 2.08925 A10 2.06339 -0.00024 0.00000 0.00234 0.00202 2.06541 A11 2.09159 0.00017 0.00000 -0.00049 -0.00031 2.09127 A12 2.10392 0.00004 0.00000 -0.00355 -0.00341 2.10051 A13 2.08000 -0.00020 0.00000 0.01101 0.01050 2.09050 A14 2.07749 0.00011 0.00000 0.00090 0.00091 2.07839 A15 1.70876 -0.00033 0.00000 0.00084 0.00118 1.70993 A16 2.03278 0.00010 0.00000 -0.00625 -0.00585 2.02693 A17 1.68148 0.00026 0.00000 -0.01668 -0.01696 1.66452 A18 1.72610 0.00006 0.00000 0.00324 0.00319 1.72929 A19 1.96473 0.00032 0.00000 0.00572 0.00410 1.96882 A20 1.93608 -0.00009 0.00000 -0.00777 -0.00715 1.92893 A21 1.87650 -0.00024 0.00000 0.00191 0.00228 1.87878 A22 1.93132 0.00010 0.00000 0.00220 0.00266 1.93398 A23 1.90674 -0.00028 0.00000 -0.00071 -0.00020 1.90654 A24 1.84341 0.00017 0.00000 -0.00176 -0.00201 1.84140 A25 1.95776 0.00042 0.00000 0.00991 0.00825 1.96601 A26 1.90401 -0.00025 0.00000 -0.01035 -0.00976 1.89425 A27 1.91498 0.00026 0.00000 0.00477 0.00523 1.92021 A28 1.90302 0.00035 0.00000 0.00181 0.00231 1.90533 A29 1.94557 -0.00085 0.00000 -0.00751 -0.00702 1.93855 A30 1.83399 0.00004 0.00000 0.00051 0.00026 1.83425 A31 1.75827 0.00022 0.00000 0.01732 0.01750 1.77577 A32 1.87248 0.00039 0.00000 0.00298 0.00276 1.87524 A33 1.57496 -0.00026 0.00000 -0.01298 -0.01290 1.56206 A34 1.90502 -0.00033 0.00000 -0.00462 -0.00456 1.90046 A35 2.02702 0.00029 0.00000 0.00054 0.00065 2.02767 A36 2.21683 -0.00012 0.00000 0.00155 0.00136 2.21819 A37 1.84643 0.00009 0.00000 0.00399 0.00384 1.85027 A38 1.90983 0.00012 0.00000 0.00734 0.00733 1.91716 A39 1.91876 -0.00032 0.00000 -0.00070 -0.00072 1.91804 A40 1.87299 0.00024 0.00000 0.00022 0.00028 1.87327 A41 1.93039 -0.00005 0.00000 -0.00100 -0.00101 1.92938 A42 1.91514 -0.00027 0.00000 -0.00771 -0.00772 1.90742 A43 1.91585 0.00028 0.00000 0.00188 0.00187 1.91772 A44 1.86021 -0.00013 0.00000 0.00037 0.00014 1.86035 A45 1.52470 0.00004 0.00000 0.00399 0.00410 1.52880 A46 1.81628 -0.00006 0.00000 -0.01576 -0.01561 1.80067 A47 2.22516 -0.00019 0.00000 -0.00180 -0.00203 2.22314 A48 1.89882 0.00024 0.00000 0.00479 0.00491 1.90373 A49 2.03256 0.00001 0.00000 0.00203 0.00207 2.03463 A50 1.85117 -0.00024 0.00000 -0.00413 -0.00431 1.84686 D1 0.55469 0.00009 0.00000 0.01161 0.01128 0.56597 D2 -2.84319 0.00016 0.00000 0.01356 0.01331 -2.82988 D3 -2.97191 -0.00004 0.00000 -0.00278 -0.00289 -2.97480 D4 -0.08660 0.00003 0.00000 -0.00083 -0.00086 -0.08747 D5 -1.12664 -0.00019 0.00000 -0.01124 -0.01116 -1.13779 D6 1.75867 -0.00012 0.00000 -0.00928 -0.00913 1.74954 D7 -0.37703 -0.00059 0.00000 -0.07936 -0.07928 -0.45631 D8 1.73330 -0.00004 0.00000 -0.07772 -0.07774 1.65555 D9 -2.54947 0.00001 0.00000 -0.08024 -0.08001 -2.62948 D10 3.13879 -0.00043 0.00000 -0.06578 -0.06583 3.07296 D11 -1.03407 0.00011 0.00000 -0.06414 -0.06429 -1.09836 D12 0.96636 0.00016 0.00000 -0.06666 -0.06656 0.89980 D13 1.35341 -0.00081 0.00000 -0.06945 -0.06952 1.28388 D14 -2.81945 -0.00026 0.00000 -0.06782 -0.06799 -2.88744 D15 -0.81903 -0.00021 0.00000 -0.07033 -0.07026 -0.88928 D16 1.06220 0.00012 0.00000 -0.01899 -0.01882 1.04338 D17 -2.97889 -0.00009 0.00000 -0.01946 -0.01952 -2.99841 D18 -0.94331 -0.00007 0.00000 -0.01751 -0.01749 -0.96080 D19 -1.07711 0.00069 0.00000 -0.01017 -0.00956 -1.08668 D20 1.16499 0.00049 0.00000 -0.01064 -0.01027 1.15472 D21 -3.08262 0.00051 0.00000 -0.00869 -0.00824 -3.09086 D22 -3.11078 0.00021 0.00000 -0.01703 -0.01677 -3.12755 D23 -0.86868 0.00000 0.00000 -0.01750 -0.01747 -0.88615 D24 1.16690 0.00002 0.00000 -0.01555 -0.01544 1.15146 D25 -0.04872 0.00015 0.00000 0.02539 0.02536 -0.02336 D26 2.85925 0.00001 0.00000 0.01688 0.01696 2.87621 D27 -2.93388 0.00008 0.00000 0.02267 0.02258 -2.91130 D28 -0.02590 -0.00005 0.00000 0.01416 0.01418 -0.01173 D29 -0.59921 -0.00009 0.00000 0.00333 0.00365 -0.59556 D30 3.00762 -0.00014 0.00000 -0.00832 -0.00816 2.99947 D31 1.17829 -0.00004 0.00000 -0.01291 -0.01291 1.16538 D32 2.77771 0.00003 0.00000 0.01146 0.01166 2.78938 D33 0.10136 -0.00002 0.00000 -0.00018 -0.00014 0.10122 D34 -1.72797 0.00008 0.00000 -0.00477 -0.00489 -1.73286 D35 0.71899 -0.00028 0.00000 -0.07399 -0.07393 0.64506 D36 2.89384 0.00002 0.00000 -0.07277 -0.07287 2.82097 D37 -1.38182 0.00004 0.00000 -0.07787 -0.07773 -1.45954 D38 -2.87620 -0.00023 0.00000 -0.06092 -0.06086 -2.93706 D39 -0.70135 0.00007 0.00000 -0.05970 -0.05980 -0.76115 D40 1.30618 0.00009 0.00000 -0.06480 -0.06466 1.24152 D41 -1.07416 0.00000 0.00000 -0.06764 -0.06753 -1.14168 D42 1.10069 0.00030 0.00000 -0.06642 -0.06647 1.03422 D43 3.10822 0.00032 0.00000 -0.07152 -0.07132 3.03690 D44 1.05951 -0.00023 0.00000 -0.01267 -0.01262 1.04689 D45 -0.93232 -0.00009 0.00000 -0.01598 -0.01612 -0.94844 D46 3.09620 0.00004 0.00000 -0.01317 -0.01311 3.08309 D47 -3.11697 -0.00045 0.00000 -0.00493 -0.00536 -3.12233 D48 1.17438 -0.00031 0.00000 -0.00824 -0.00886 1.16552 D49 -1.08029 -0.00018 0.00000 -0.00543 -0.00585 -1.08614 D50 -1.05538 -0.00027 0.00000 -0.01467 -0.01471 -1.07009 D51 -3.04721 -0.00013 0.00000 -0.01798 -0.01822 -3.06543 D52 0.98130 0.00000 0.00000 -0.01517 -0.01520 0.96610 D53 -0.22648 0.00057 0.00000 0.10229 0.10251 -0.12397 D54 -2.33738 0.00038 0.00000 0.10767 0.10789 -2.22949 D55 1.92890 0.00059 0.00000 0.11025 0.11019 2.03909 D56 -2.40393 0.00038 0.00000 0.10655 0.10682 -2.29711 D57 1.76835 0.00018 0.00000 0.11193 0.11220 1.88055 D58 -0.24855 0.00040 0.00000 0.11451 0.11450 -0.13405 D59 1.85683 0.00028 0.00000 0.10784 0.10785 1.96468 D60 -0.25407 0.00008 0.00000 0.11322 0.11323 -0.14084 D61 -2.27098 0.00030 0.00000 0.11580 0.11554 -2.15544 D62 -2.13099 -0.00021 0.00000 0.00088 0.00100 -2.12999 D63 -0.16389 0.00021 0.00000 0.01048 0.01046 -0.15342 D64 2.48342 -0.00009 0.00000 0.00668 0.00659 2.49002 D65 -0.07715 -0.00006 0.00000 0.02152 0.02154 -0.05561 D66 -1.81658 0.00008 0.00000 0.01667 0.01684 -1.79973 D67 1.87178 -0.00008 0.00000 0.00575 0.00588 1.87766 D68 -1.96807 -0.00035 0.00000 0.00229 0.00218 -1.96588 D69 2.57569 -0.00021 0.00000 -0.00255 -0.00252 2.57318 D70 -0.01913 -0.00037 0.00000 -0.01348 -0.01348 -0.03261 D71 1.73610 -0.00014 0.00000 0.00731 0.00717 1.74326 D72 -0.00333 0.00000 0.00000 0.00247 0.00246 -0.00086 D73 -2.59815 -0.00016 0.00000 -0.00846 -0.00850 -2.60665 D74 2.35981 -0.00023 0.00000 -0.01011 -0.01011 2.34970 D75 -1.80006 -0.00042 0.00000 -0.00708 -0.00708 -1.80714 D76 0.28279 -0.00012 0.00000 -0.00508 -0.00508 0.27771 D77 -0.29496 -0.00012 0.00000 -0.00219 -0.00218 -0.29714 D78 -2.36856 -0.00026 0.00000 -0.00685 -0.00685 -2.37540 D79 1.78976 -0.00021 0.00000 -0.00185 -0.00184 1.78792 D80 2.17306 0.00008 0.00000 0.00361 0.00348 2.17653 D81 0.19505 0.00015 0.00000 0.00873 0.00875 0.20380 D82 -2.46766 0.00009 0.00000 0.00065 0.00070 -2.46696 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.192959 0.001800 NO RMS Displacement 0.035999 0.001200 NO Predicted change in Energy=-3.665950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138234 -1.369450 0.362549 2 6 0 0.808415 -0.709841 1.532181 3 6 0 0.762308 0.701030 1.525701 4 6 0 1.077604 1.362850 0.352867 5 6 0 2.131553 0.791907 -0.573021 6 6 0 2.098261 -0.763949 -0.639125 7 1 0 1.023195 -2.451473 0.317032 8 1 0 0.364711 -1.259535 2.358452 9 1 0 0.274269 1.229726 2.340607 10 1 0 0.918040 2.438223 0.292663 11 1 0 2.038581 1.226924 -1.576523 12 1 0 3.105045 -1.155133 -0.438384 13 1 0 1.853131 -1.111172 -1.652513 14 1 0 3.113074 1.117571 -0.201470 15 6 0 -0.705848 0.662908 -0.895558 16 8 0 -1.781848 1.155283 -0.154930 17 6 0 -2.578522 0.030058 0.172466 18 6 0 -0.726479 -0.718900 -0.850566 19 1 0 -0.365309 1.283884 -1.712899 20 1 0 -2.867237 0.073563 1.226502 21 1 0 -3.473687 0.002508 -0.473783 22 1 0 -0.407506 -1.405499 -1.622347 23 8 0 -1.784424 -1.131349 -0.050296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382716 0.000000 3 C 2.404398 1.411640 0.000000 4 C 2.732990 2.399853 1.383096 0.000000 5 C 2.556059 2.904792 2.507533 1.514613 0.000000 6 C 1.513815 2.526105 2.935542 2.559114 1.557615 7 H 1.089072 2.134478 3.386328 3.814879 3.541209 8 H 2.143373 1.087088 2.166882 3.377498 3.990448 9 H 3.378589 2.168129 1.087094 2.148064 3.482875 10 H 3.814674 3.385074 2.135994 1.088812 2.220896 11 H 3.363300 3.863730 3.395472 2.159745 1.097680 12 H 2.134426 3.058745 3.576505 3.328188 2.181003 13 H 2.153662 3.375615 3.817724 3.277770 2.205568 14 H 3.225428 3.414152 2.946646 2.123815 1.098858 15 C 3.018932 3.173539 2.831860 2.286741 2.858586 16 O 3.894732 3.610332 3.082790 2.911598 3.952411 17 C 3.976057 3.723925 3.666414 3.895656 4.829179 18 C 2.317761 2.834337 3.143140 3.006101 3.244675 19 H 3.688944 3.985363 3.478472 2.521036 2.788491 20 H 4.344248 3.770620 3.695515 4.241140 5.361175 21 H 4.883803 4.782021 4.735981 4.821631 5.661423 22 H 2.516033 3.451586 3.964357 3.710899 3.518024 23 O 2.961259 3.066710 3.511014 3.817691 4.393976 6 7 8 9 10 6 C 0.000000 7 H 2.217598 0.000000 8 H 3.498038 2.453917 0.000000 9 H 4.022498 4.266962 2.490968 0.000000 10 H 3.537662 4.890886 4.271659 2.463530 0.000000 11 H 2.201329 4.259948 4.946549 4.296128 2.493334 12 H 1.098607 2.566174 3.916966 4.628567 4.269616 13 H 1.098912 2.522758 4.280800 4.890564 4.154072 14 H 2.182087 4.168274 4.444922 3.812289 2.608920 15 C 3.156692 3.762889 3.928163 3.428509 2.683398 16 O 4.355817 4.593441 4.093428 3.234326 3.022527 17 C 4.812632 4.376215 3.886413 3.778684 4.247311 18 C 2.833000 2.725152 3.432314 3.870688 3.738828 19 H 3.378726 4.472299 4.855699 4.104011 2.646084 20 H 5.370117 4.726351 3.674772 3.528031 4.559824 21 H 5.626846 5.183566 4.934329 4.845000 5.080099 22 H 2.767160 2.627196 4.057633 4.807726 4.494277 23 O 3.944229 3.124160 3.230678 3.940724 4.490297 11 12 13 14 15 11 H 0.000000 12 H 2.847262 0.000000 13 H 2.346670 1.744515 0.000000 14 H 1.748504 2.285032 2.942835 0.000000 15 C 2.883352 4.247021 3.204484 3.908022 0.000000 16 O 4.076976 5.412956 4.537912 4.895288 1.395972 17 C 5.080265 5.837872 4.926714 5.806615 2.246794 18 C 3.458149 3.878243 2.729722 4.305358 1.382694 19 H 2.408428 4.429058 3.265183 3.796212 1.081492 20 H 5.766648 6.320576 5.654573 6.236439 3.085785 21 H 5.753288 6.679903 5.568185 6.686025 2.876622 22 H 3.593757 3.715167 2.279916 4.558426 2.212586 23 O 4.744068 4.904904 3.974835 5.391286 2.257687 16 17 18 19 20 16 O 0.000000 17 C 1.417043 0.000000 18 C 2.260592 2.244459 0.000000 19 H 2.109594 3.166228 2.210250 0.000000 20 H 2.063139 1.093728 3.086269 4.045319 0.000000 21 H 2.071925 1.104408 2.865231 3.583203 1.806599 22 H 3.255722 3.161564 1.081114 2.691238 4.043988 23 O 2.289026 1.424458 1.389170 3.257528 2.062646 21 22 23 21 H 0.000000 22 H 3.564147 0.000000 23 O 2.078120 2.107701 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143706 -1.371596 0.245654 2 6 0 0.845489 -0.752193 1.445367 3 6 0 0.789695 0.657770 1.485607 4 6 0 1.064388 1.359074 0.325576 5 6 0 2.093258 0.826105 -0.649834 6 6 0 2.068444 -0.727061 -0.764826 7 1 0 1.034623 -2.452472 0.168936 8 1 0 0.431063 -1.331370 2.266686 9 1 0 0.323335 1.156422 2.331555 10 1 0 0.895806 2.434555 0.304826 11 1 0 1.966609 1.292176 -1.635551 12 1 0 3.083528 -1.116663 -0.607501 13 1 0 1.794684 -1.043669 -1.780908 14 1 0 3.083499 1.147322 -0.298076 15 6 0 -0.751769 0.685556 -0.889798 16 8 0 -1.807833 1.145737 -0.101318 17 6 0 -2.586483 0.004525 0.213880 18 6 0 -0.761693 -0.697101 -0.888599 19 1 0 -0.440662 1.334896 -1.696765 20 1 0 -2.843008 0.012160 1.277072 21 1 0 -3.500848 -0.009310 -0.405363 22 1 0 -0.461928 -1.356253 -1.691386 23 8 0 -1.791781 -1.143020 -0.070143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534831 0.9982818 0.9270476 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 649.0929388039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005063 -0.000099 -0.001361 Ang= -0.60 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) = -500.490457198 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.000336794 -0.000061451 0.000261478 2 6 -0.000124206 -0.000023200 -0.000136525 3 6 -0.000047047 -0.000121970 0.000094372 4 6 0.000155719 0.000201996 0.000302914 5 6 -0.000169269 -0.000395210 -0.000578594 6 6 0.000574264 0.000455730 0.000017458 7 1 0.000053380 0.000030336 0.000024035 8 1 0.000017997 -0.000057289 0.000019184 9 1 -0.000067608 -0.000069166 -0.000030691 10 1 -0.000064160 -0.000017292 0.000015594 11 1 -0.000188761 0.000038584 -0.000065214 12 1 0.000057402 0.000057682 0.000249864 13 1 0.000077177 0.000021928 -0.000013493 14 1 0.000057794 -0.000167813 -0.000120829 15 6 -0.000960709 0.000608519 0.000163787 16 8 0.001697670 0.001046281 -0.000021655 17 6 -0.000062564 -0.002025349 0.000148700 18 6 0.000684301 -0.000442410 -0.000622823 19 1 -0.000118435 -0.000047624 -0.000054686 20 1 -0.000001852 0.000176800 -0.000020693 21 1 -0.000001165 -0.000225385 -0.000005962 22 1 0.000268311 -0.000102264 0.000077371 23 8 -0.001501444 0.001118567 0.000296408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025349 RMS 0.000480153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365178 RMS 0.000197041 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 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00064 0.00269 0.00450 0.00514 Eigenvalues --- 0.01346 0.01451 0.01504 0.01608 0.02307 Eigenvalues --- 0.02390 0.02538 0.02840 0.03222 0.03517 Eigenvalues --- 0.03620 0.04083 0.04364 0.04646 0.05187 Eigenvalues --- 0.05189 0.05472 0.07195 0.07225 0.07509 Eigenvalues --- 0.07547 0.07946 0.08543 0.09219 0.09483 Eigenvalues --- 0.09668 0.10158 0.10679 0.10969 0.11811 Eigenvalues --- 0.11869 0.12641 0.14560 0.18563 0.18990 Eigenvalues --- 0.23160 0.25530 0.25812 0.25852 0.28653 Eigenvalues --- 0.29255 0.29887 0.30414 0.31515 0.31910 Eigenvalues --- 0.31985 0.32752 0.33971 0.35268 0.35273 Eigenvalues --- 0.35971 0.36063 0.37380 0.38796 0.39108 Eigenvalues --- 0.41518 0.41610 0.43855 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 0.56314 0.56043 -0.17462 0.17431 0.15659 D82 R18 D1 D29 D7 1 -0.15516 -0.12362 -0.11897 0.11637 0.11455 RFO step: Lambda0=6.113155905D-08 Lambda=-2.65922592D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04009807 RMS(Int)= 0.00099608 Iteration 2 RMS(Cart)= 0.00124793 RMS(Int)= 0.00029215 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00029215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61295 -0.00015 0.00000 -0.00056 -0.00048 2.61248 R2 2.86070 0.00037 0.00000 0.00191 0.00190 2.86260 R3 2.05805 -0.00004 0.00000 -0.00011 -0.00011 2.05794 R4 4.37993 0.00010 0.00000 -0.02807 -0.02807 4.35187 R5 2.66761 -0.00008 0.00000 0.00000 0.00012 2.66773 R6 2.05430 0.00004 0.00000 0.00005 0.00005 2.05434 R7 2.61367 0.00014 0.00000 -0.00152 -0.00148 2.61219 R8 2.05431 -0.00003 0.00000 0.00002 0.00002 2.05433 R9 2.86220 0.00035 0.00000 -0.00083 -0.00088 2.86133 R10 2.05756 -0.00001 0.00000 0.00013 0.00013 2.05769 R11 4.32131 -0.00012 0.00000 0.03247 0.03244 4.35375 R12 2.94347 -0.00036 0.00000 0.00252 0.00245 2.94592 R13 2.07431 0.00009 0.00000 0.00101 0.00101 2.07533 R14 2.07654 -0.00004 0.00000 -0.00019 -0.00019 2.07636 R15 2.07607 0.00008 0.00000 0.00004 0.00004 2.07611 R16 2.07664 -0.00001 0.00000 -0.00080 -0.00080 2.07585 R17 2.63801 -0.00066 0.00000 -0.00918 -0.00926 2.62875 R18 2.61291 0.00037 0.00000 0.00099 0.00069 2.61361 R19 2.04372 -0.00002 0.00000 -0.00020 -0.00020 2.04353 R20 2.67782 0.00137 0.00000 0.01480 0.01500 2.69282 R21 2.06685 -0.00001 0.00000 -0.00016 -0.00016 2.06669 R22 2.08703 0.00001 0.00000 0.00003 0.00003 2.08706 R23 2.69184 -0.00119 0.00000 -0.01461 -0.01441 2.67742 R24 2.04301 0.00009 0.00000 0.00048 0.00048 2.04349 R25 2.62515 0.00070 0.00000 0.00920 0.00912 2.63427 A1 2.11786 0.00001 0.00000 -0.00854 -0.00916 2.10870 A2 2.07614 -0.00005 0.00000 0.00114 0.00115 2.07729 A3 1.68801 -0.00005 0.00000 0.01215 0.01234 1.70035 A4 2.02275 0.00003 0.00000 -0.00157 -0.00126 2.02149 A5 1.62244 0.00003 0.00000 0.01626 0.01601 1.63845 A6 1.74366 0.00005 0.00000 -0.00585 -0.00570 1.73796 A7 2.07223 0.00005 0.00000 -0.00356 -0.00388 2.06835 A8 2.09334 -0.00006 0.00000 0.00312 0.00328 2.09662 A9 2.08925 0.00003 0.00000 0.00158 0.00174 2.09100 A10 2.06541 -0.00001 0.00000 0.00406 0.00369 2.06910 A11 2.09127 -0.00003 0.00000 -0.00168 -0.00149 2.08979 A12 2.10051 0.00004 0.00000 -0.00373 -0.00357 2.09694 A13 2.09050 0.00000 0.00000 0.01557 0.01498 2.10548 A14 2.07839 0.00000 0.00000 -0.00150 -0.00152 2.07687 A15 1.70993 -0.00003 0.00000 -0.00839 -0.00817 1.70177 A16 2.02693 0.00004 0.00000 -0.00277 -0.00252 2.02441 A17 1.66452 0.00001 0.00000 -0.02030 -0.02052 1.64400 A18 1.72929 -0.00007 0.00000 0.00322 0.00333 1.73262 A19 1.96882 0.00002 0.00000 0.00094 -0.00075 1.96807 A20 1.92893 -0.00002 0.00000 -0.00568 -0.00514 1.92379 A21 1.87878 0.00006 0.00000 0.00543 0.00594 1.88472 A22 1.93398 0.00010 0.00000 0.00327 0.00372 1.93770 A23 1.90654 -0.00021 0.00000 -0.00102 -0.00047 1.90607 A24 1.84140 0.00004 0.00000 -0.00309 -0.00334 1.83806 A25 1.96601 0.00002 0.00000 0.00459 0.00295 1.96896 A26 1.89425 0.00002 0.00000 -0.00729 -0.00682 1.88743 A27 1.92021 -0.00003 0.00000 -0.00027 0.00028 1.92049 A28 1.90533 -0.00001 0.00000 0.00133 0.00192 1.90725 A29 1.93855 -0.00004 0.00000 -0.00171 -0.00130 1.93724 A30 1.83425 0.00005 0.00000 0.00307 0.00281 1.83706 A31 1.77577 -0.00021 0.00000 0.00446 0.00484 1.78061 A32 1.87524 -0.00006 0.00000 -0.00744 -0.00802 1.86722 A33 1.56206 0.00006 0.00000 -0.01699 -0.01678 1.54529 A34 1.90046 0.00017 0.00000 0.00468 0.00461 1.90507 A35 2.02767 -0.00001 0.00000 0.00609 0.00612 2.03379 A36 2.21819 -0.00006 0.00000 0.00126 0.00105 2.21923 A37 1.85027 -0.00016 0.00000 -0.00426 -0.00458 1.84569 A38 1.91716 -0.00014 0.00000 -0.00947 -0.00949 1.90767 A39 1.91804 0.00016 0.00000 0.00015 0.00016 1.91819 A40 1.87327 0.00004 0.00000 0.00028 0.00030 1.87356 A41 1.92938 0.00000 0.00000 0.00012 0.00010 1.92949 A42 1.90742 0.00009 0.00000 0.00913 0.00910 1.91651 A43 1.91772 -0.00015 0.00000 -0.00016 -0.00015 1.91757 A44 1.86035 -0.00003 0.00000 0.00899 0.00842 1.86877 A45 1.52880 0.00000 0.00000 0.01190 0.01207 1.54087 A46 1.80067 0.00009 0.00000 -0.00732 -0.00693 1.79374 A47 2.22314 0.00008 0.00000 0.00006 -0.00008 2.22305 A48 1.90373 -0.00023 0.00000 -0.00414 -0.00419 1.89954 A49 2.03463 0.00014 0.00000 -0.00380 -0.00373 2.03090 A50 1.84686 0.00018 0.00000 0.00467 0.00434 1.85119 D1 0.56597 -0.00005 0.00000 0.01331 0.01301 0.57898 D2 -2.82988 0.00002 0.00000 0.01855 0.01832 -2.81156 D3 -2.97480 -0.00007 0.00000 -0.01276 -0.01290 -2.98770 D4 -0.08747 0.00000 0.00000 -0.00751 -0.00759 -0.09506 D5 -1.13779 -0.00006 0.00000 -0.01196 -0.01178 -1.14957 D6 1.74954 0.00001 0.00000 -0.00672 -0.00647 1.74307 D7 -0.45631 -0.00008 0.00000 -0.08069 -0.08075 -0.53706 D8 1.65555 -0.00006 0.00000 -0.08109 -0.08114 1.57441 D9 -2.62948 0.00000 0.00000 -0.08161 -0.08141 -2.71089 D10 3.07296 -0.00004 0.00000 -0.05603 -0.05622 3.01674 D11 -1.09836 -0.00002 0.00000 -0.05643 -0.05662 -1.15497 D12 0.89980 0.00003 0.00000 -0.05695 -0.05689 0.84291 D13 1.28388 -0.00011 0.00000 -0.05749 -0.05776 1.22612 D14 -2.88744 -0.00010 0.00000 -0.05788 -0.05816 -2.94559 D15 -0.88928 -0.00004 0.00000 -0.05840 -0.05843 -0.94771 D16 1.04338 -0.00002 0.00000 -0.04048 -0.04056 1.00283 D17 -2.99841 0.00006 0.00000 -0.03465 -0.03467 -3.03308 D18 -0.96080 0.00021 0.00000 -0.03622 -0.03614 -0.99694 D19 -1.08668 -0.00004 0.00000 -0.03623 -0.03598 -1.12265 D20 1.15472 0.00005 0.00000 -0.03039 -0.03009 1.12463 D21 -3.09086 0.00020 0.00000 -0.03196 -0.03156 -3.12242 D22 -3.12755 -0.00008 0.00000 -0.03737 -0.03738 3.11826 D23 -0.88615 0.00000 0.00000 -0.03154 -0.03149 -0.91764 D24 1.15146 0.00015 0.00000 -0.03310 -0.03296 1.11849 D25 -0.02336 0.00005 0.00000 0.01920 0.01924 -0.00412 D26 2.87621 0.00005 0.00000 0.01253 0.01259 2.88881 D27 -2.91130 -0.00001 0.00000 0.01374 0.01371 -2.89759 D28 -0.01173 -0.00001 0.00000 0.00707 0.00707 -0.00466 D29 -0.59556 0.00009 0.00000 0.01275 0.01308 -0.58248 D30 2.99947 -0.00002 0.00000 -0.01416 -0.01408 2.98539 D31 1.16538 0.00008 0.00000 -0.01238 -0.01258 1.15280 D32 2.78938 0.00010 0.00000 0.01915 0.01944 2.80882 D33 0.10122 -0.00001 0.00000 -0.00776 -0.00771 0.09351 D34 -1.73286 0.00010 0.00000 -0.00597 -0.00621 -1.73908 D35 0.64506 -0.00022 0.00000 -0.08175 -0.08177 0.56329 D36 2.82097 -0.00008 0.00000 -0.08111 -0.08139 2.73958 D37 -1.45954 -0.00001 0.00000 -0.08472 -0.08475 -1.54429 D38 -2.93706 -0.00012 0.00000 -0.05547 -0.05532 -2.99238 D39 -0.76115 0.00002 0.00000 -0.05484 -0.05494 -0.81609 D40 1.24152 0.00009 0.00000 -0.05845 -0.05830 1.18323 D41 -1.14168 -0.00019 0.00000 -0.06305 -0.06271 -1.20440 D42 1.03422 -0.00005 0.00000 -0.06241 -0.06233 0.97189 D43 3.03690 0.00002 0.00000 -0.06602 -0.06569 2.97121 D44 1.04689 0.00002 0.00000 -0.03583 -0.03591 1.01098 D45 -0.94844 -0.00006 0.00000 -0.04024 -0.04016 -0.98860 D46 3.08309 0.00000 0.00000 -0.03304 -0.03302 3.05007 D47 -3.12233 0.00002 0.00000 -0.02592 -0.02634 3.13451 D48 1.16552 -0.00005 0.00000 -0.03033 -0.03059 1.13492 D49 -1.08614 0.00000 0.00000 -0.02313 -0.02345 -1.10959 D50 -1.07009 0.00005 0.00000 -0.03282 -0.03296 -1.10305 D51 -3.06543 -0.00003 0.00000 -0.03722 -0.03721 -3.10264 D52 0.96610 0.00003 0.00000 -0.03002 -0.03007 0.93603 D53 -0.12397 0.00018 0.00000 0.10649 0.10646 -0.01750 D54 -2.22949 0.00015 0.00000 0.11180 0.11184 -2.11765 D55 2.03909 0.00011 0.00000 0.10825 0.10804 2.14713 D56 -2.29711 0.00011 0.00000 0.11075 0.11094 -2.18617 D57 1.88055 0.00008 0.00000 0.11606 0.11632 1.99687 D58 -0.13405 0.00004 0.00000 0.11252 0.11251 -0.02154 D59 1.96468 0.00013 0.00000 0.11324 0.11315 2.07783 D60 -0.14084 0.00010 0.00000 0.11854 0.11853 -0.02231 D61 -2.15544 0.00006 0.00000 0.11500 0.11472 -2.04072 D62 -2.12999 -0.00002 0.00000 -0.02425 -0.02386 -2.15385 D63 -0.15342 -0.00012 0.00000 -0.02878 -0.02888 -0.18231 D64 2.49002 0.00002 0.00000 -0.00867 -0.00871 2.48131 D65 -0.05561 0.00008 0.00000 0.04774 0.04772 -0.00788 D66 -1.79973 0.00006 0.00000 0.02443 0.02461 -1.77513 D67 1.87766 0.00006 0.00000 0.04180 0.04190 1.91957 D68 -1.96588 0.00027 0.00000 0.04401 0.04389 -1.92199 D69 2.57318 0.00025 0.00000 0.02070 0.02078 2.59395 D70 -0.03261 0.00025 0.00000 0.03806 0.03807 0.00546 D71 1.74326 0.00008 0.00000 0.01914 0.01894 1.76220 D72 -0.00086 0.00006 0.00000 -0.00417 -0.00418 -0.00504 D73 -2.60665 0.00006 0.00000 0.01319 0.01312 -2.59353 D74 2.34970 0.00018 0.00000 0.01702 0.01703 2.36673 D75 -1.80714 0.00019 0.00000 0.01111 0.01114 -1.79600 D76 0.27771 0.00012 0.00000 0.01116 0.01122 0.28894 D77 -0.29714 0.00003 0.00000 0.01093 0.01088 -0.28626 D78 -2.37540 0.00013 0.00000 0.01704 0.01704 -2.35836 D79 1.78792 0.00016 0.00000 0.01118 0.01116 1.79908 D80 2.17653 -0.00017 0.00000 -0.02386 -0.02422 2.15231 D81 0.20380 -0.00008 0.00000 -0.02889 -0.02879 0.17501 D82 -2.46696 -0.00008 0.00000 -0.01499 -0.01493 -2.48189 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.193926 0.001800 NO RMS Displacement 0.040063 0.001200 NO Predicted change in Energy=-1.645071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111638 -1.365849 0.361153 2 6 0 0.788983 -0.706045 1.532373 3 6 0 0.782492 0.705643 1.530612 4 6 0 1.103737 1.366327 0.359678 5 6 0 2.116955 0.782867 -0.602409 6 6 0 2.111842 -0.776008 -0.611661 7 1 0 0.979744 -2.445615 0.309524 8 1 0 0.327386 -1.247503 2.354301 9 1 0 0.311788 1.243718 2.349583 10 1 0 0.959735 2.444273 0.305269 11 1 0 1.956053 1.183354 -1.612260 12 1 0 3.110881 -1.143608 -0.340044 13 1 0 1.926516 -1.162999 -1.622885 14 1 0 3.112541 1.139364 -0.304091 15 6 0 -0.715912 0.685762 -0.878745 16 8 0 -1.778992 1.147005 -0.109198 17 6 0 -2.578814 0.001587 0.171628 18 6 0 -0.716002 -0.697272 -0.870155 19 1 0 -0.380332 1.333892 -1.676689 20 1 0 -2.867902 0.012318 1.226318 21 1 0 -3.473672 -0.000023 -0.475657 22 1 0 -0.385481 -1.358579 -1.659322 23 8 0 -1.787621 -1.142475 -0.097720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382463 0.000000 3 C 2.401469 1.411704 0.000000 4 C 2.732189 2.401876 1.382312 0.000000 5 C 2.560488 2.921928 2.517247 1.514150 0.000000 6 C 1.514822 2.520264 2.924345 2.559175 1.558912 7 H 1.089015 2.134913 3.385320 3.814288 3.542311 8 H 2.145156 1.087112 2.168032 3.378365 4.008378 9 H 3.376900 2.167285 1.087106 2.145213 3.490741 10 H 3.813558 3.385180 2.134411 1.088881 2.218852 11 H 3.332542 3.849753 3.388672 2.156029 1.098216 12 H 2.130268 3.014734 3.512903 3.289076 2.183582 13 H 2.154433 3.385032 3.839942 3.317380 2.205455 14 H 3.274486 3.489564 2.997229 2.127768 1.098760 15 C 3.014365 3.164700 2.837360 2.303906 2.847970 16 O 3.858939 3.566938 3.073268 2.928835 3.943889 17 C 3.940208 3.700599 3.693360 3.931801 4.822840 18 C 2.302908 2.834996 3.158693 3.013699 3.207515 19 H 3.696941 3.978281 3.468953 2.519981 2.773833 20 H 4.299371 3.739322 3.728092 4.284661 5.365332 21 H 4.857036 4.764544 4.757942 4.849471 5.646600 22 H 2.514704 3.462958 3.975028 3.703950 3.459052 23 O 2.943834 3.080026 3.559843 3.855289 4.382621 6 7 8 9 10 6 C 0.000000 7 H 2.217614 0.000000 8 H 3.493353 2.458079 0.000000 9 H 4.011041 4.268393 2.491274 0.000000 10 H 3.540949 4.889930 4.269380 2.457720 0.000000 11 H 2.205577 4.220882 4.929018 4.289925 2.501896 12 H 1.098629 2.580485 3.875324 4.557230 4.232818 13 H 1.098491 2.505132 4.287465 4.917330 4.202957 14 H 2.182808 4.216327 4.530041 3.859676 2.590112 15 C 3.194417 3.754032 3.908781 3.433597 2.702229 16 O 4.369100 4.548942 4.029805 3.228981 3.058645 17 C 4.818760 4.321013 3.843213 3.826481 4.301849 18 C 2.840725 2.706271 3.433443 3.897500 3.749536 19 H 3.434660 4.481018 4.838733 4.086322 2.637590 20 H 5.366328 4.656858 3.615157 3.590055 4.627476 21 H 5.640799 5.141045 4.900297 4.884524 5.122453 22 H 2.770126 2.630939 4.077951 4.830057 4.486747 23 O 3.950220 3.085828 3.239859 4.011324 4.535981 11 12 13 14 15 11 H 0.000000 12 H 2.892562 0.000000 13 H 2.346562 1.746075 0.000000 14 H 1.746626 2.283256 2.906329 0.000000 15 C 2.815145 4.275645 3.309695 3.897824 0.000000 16 O 4.026299 5.404726 4.621488 4.895420 1.391074 17 C 5.014365 5.826313 4.987438 5.823433 2.245392 18 C 3.350725 3.889122 2.786827 4.283854 1.383060 19 H 2.342116 4.484773 3.399838 3.757928 1.081389 20 H 5.718338 6.287727 5.699629 6.275196 3.084781 21 H 5.672227 6.684498 5.641867 6.686242 2.870195 22 H 3.456359 3.743161 2.320540 4.506941 2.213100 23 O 4.660301 4.904492 4.015141 5.409340 2.258541 16 17 18 19 20 16 O 0.000000 17 C 1.424978 0.000000 18 C 2.260611 2.245837 0.000000 19 H 2.109077 3.166171 2.211063 0.000000 20 H 2.063212 1.093644 3.086971 4.044999 0.000000 21 H 2.078919 1.104423 2.871676 3.576389 1.806607 22 H 3.259250 3.164355 1.081367 2.692531 4.045824 23 O 2.289525 1.416832 1.393997 3.256685 2.062433 21 22 23 21 H 0.000000 22 H 3.575424 0.000000 23 O 2.071425 2.109810 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107746 -1.367189 0.284126 2 6 0 0.821854 -0.710967 1.466853 3 6 0 0.815629 0.700721 1.469651 4 6 0 1.100419 1.364980 0.291330 5 6 0 2.083068 0.784366 -0.703627 6 6 0 2.077317 -0.774473 -0.717526 7 1 0 0.974066 -2.446772 0.233296 8 1 0 0.385943 -1.254903 2.301076 9 1 0 0.370767 1.236322 2.304534 10 1 0 0.955037 2.443107 0.244756 11 1 0 1.890900 1.187993 -1.706739 12 1 0 3.084244 -1.143040 -0.478275 13 1 0 1.860517 -1.158311 -1.723680 14 1 0 3.087538 1.139810 -0.435346 15 6 0 -0.757050 0.688482 -0.891946 16 8 0 -1.795557 1.147482 -0.088261 17 6 0 -2.586509 0.001305 0.213790 18 6 0 -0.757185 -0.694571 -0.887625 19 1 0 -0.446324 1.339033 -1.697945 20 1 0 -2.842624 0.008813 1.276996 21 1 0 -3.501081 0.001812 -0.405328 22 1 0 -0.451538 -1.353478 -1.688735 23 8 0 -1.804341 -1.142021 -0.083585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505050 0.9979816 0.9269405 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 648.9360270280 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011972 -0.000174 0.003629 Ang= 1.43 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) = -500.490554647 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308105 -0.000309551 0.000055885 2 6 0.000051197 0.000002347 -0.000127710 3 6 -0.000220173 0.000031256 0.000003804 4 6 0.000114175 0.000376520 0.000065684 5 6 0.000177981 -0.000628484 0.000108474 6 6 -0.000206292 0.000434665 -0.000179486 7 1 -0.000101557 0.000021390 0.000049077 8 1 -0.000049482 0.000038152 -0.000030852 9 1 0.000012470 0.000022345 -0.000001868 10 1 0.000075354 0.000033613 0.000030704 11 1 -0.000054191 -0.000148475 -0.000041557 12 1 0.000039063 0.000161273 0.000136876 13 1 0.000106387 0.000123165 -0.000043831 14 1 0.000070112 -0.000127056 -0.000010444 15 6 0.000888976 -0.000254772 -0.000315624 16 8 -0.001706777 -0.001651647 0.000164471 17 6 -0.000022279 0.002700531 -0.000022090 18 6 -0.001232582 0.000274694 0.000007529 19 1 0.000019883 0.000119133 0.000115202 20 1 -0.000028851 -0.000274137 0.000023886 21 1 0.000016133 0.000344992 -0.000020840 22 1 -0.000122862 0.000117634 -0.000008263 23 8 0.001865210 -0.001407588 0.000040972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700531 RMS 0.000571030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001700365 RMS 0.000231936 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00055 0.00090 0.00297 0.00533 Eigenvalues --- 0.01344 0.01451 0.01502 0.01608 0.02306 Eigenvalues --- 0.02421 0.02538 0.02823 0.03208 0.03542 Eigenvalues --- 0.03643 0.04084 0.04361 0.04666 0.05184 Eigenvalues --- 0.05194 0.05472 0.07194 0.07228 0.07511 Eigenvalues --- 0.07542 0.07941 0.08547 0.09221 0.09624 Eigenvalues --- 0.09812 0.10080 0.10669 0.11016 0.11809 Eigenvalues --- 0.11869 0.12663 0.14572 0.18611 0.18988 Eigenvalues --- 0.23360 0.25506 0.25785 0.25891 0.28667 Eigenvalues --- 0.29367 0.29891 0.30415 0.31518 0.31912 Eigenvalues --- 0.31969 0.32738 0.33966 0.35268 0.35273 Eigenvalues --- 0.35971 0.36062 0.37347 0.38797 0.39103 Eigenvalues --- 0.41537 0.41606 0.43859 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D69 D64 1 0.56343 0.56025 -0.17489 0.17427 0.15316 D82 R18 D1 D29 D7 1 -0.15192 -0.12375 -0.11814 0.11763 0.11269 RFO step: Lambda0=1.963778226D-06 Lambda=-7.61354940D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01034090 RMS(Int)= 0.00006476 Iteration 2 RMS(Cart)= 0.00008148 RMS(Int)= 0.00001658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61248 -0.00005 0.00000 0.00083 0.00083 2.61331 R2 2.86260 0.00008 0.00000 -0.00034 -0.00034 2.86226 R3 2.05794 -0.00001 0.00000 -0.00015 -0.00015 2.05779 R4 4.35187 0.00014 0.00000 -0.00979 -0.00980 4.34206 R5 2.66773 0.00002 0.00000 -0.00045 -0.00044 2.66730 R6 2.05434 -0.00002 0.00000 -0.00010 -0.00010 2.05425 R7 2.61219 -0.00002 0.00000 0.00046 0.00046 2.61265 R8 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 R9 2.86133 0.00021 0.00000 0.00072 0.00072 2.86205 R10 2.05769 0.00002 0.00000 0.00009 0.00009 2.05778 R11 4.35375 0.00019 0.00000 0.00199 0.00199 4.35575 R12 2.94592 -0.00057 0.00000 -0.00185 -0.00185 2.94407 R13 2.07533 -0.00001 0.00000 0.00025 0.00025 2.07557 R14 2.07636 0.00002 0.00000 -0.00004 -0.00004 2.07631 R15 2.07611 0.00002 0.00000 0.00014 0.00014 2.07625 R16 2.07585 -0.00002 0.00000 -0.00035 -0.00035 2.07550 R17 2.62875 0.00055 0.00000 0.00305 0.00306 2.63181 R18 2.61361 -0.00024 0.00000 0.00034 0.00033 2.61393 R19 2.04353 -0.00001 0.00000 -0.00015 -0.00015 2.04337 R20 2.69282 -0.00170 0.00000 -0.01068 -0.01068 2.68214 R21 2.06669 0.00003 0.00000 -0.00010 -0.00010 2.06659 R22 2.08706 0.00000 0.00000 0.00021 0.00021 2.08727 R23 2.67742 0.00164 0.00000 0.00944 0.00944 2.68687 R24 2.04349 -0.00010 0.00000 0.00021 0.00021 2.04370 R25 2.63427 -0.00060 0.00000 -0.00206 -0.00207 2.63221 A1 2.10870 -0.00008 0.00000 -0.00344 -0.00348 2.10522 A2 2.07729 0.00001 0.00000 -0.00070 -0.00070 2.07658 A3 1.70035 -0.00014 0.00000 0.00045 0.00047 1.70082 A4 2.02149 0.00008 0.00000 0.00194 0.00196 2.02345 A5 1.63845 0.00013 0.00000 0.00695 0.00693 1.64538 A6 1.73796 -0.00002 0.00000 -0.00205 -0.00205 1.73591 A7 2.06835 0.00005 0.00000 0.00015 0.00013 2.06848 A8 2.09662 -0.00001 0.00000 0.00028 0.00028 2.09690 A9 2.09100 -0.00004 0.00000 -0.00075 -0.00074 2.09026 A10 2.06910 -0.00003 0.00000 0.00017 0.00015 2.06925 A11 2.08979 0.00005 0.00000 0.00050 0.00051 2.09030 A12 2.09694 -0.00001 0.00000 -0.00047 -0.00047 2.09648 A13 2.10548 -0.00010 0.00000 0.00173 0.00169 2.10718 A14 2.07687 -0.00001 0.00000 0.00045 0.00045 2.07733 A15 1.70177 -0.00015 0.00000 -0.00401 -0.00399 1.69777 A16 2.02441 0.00011 0.00000 -0.00076 -0.00074 2.02367 A17 1.64400 0.00009 0.00000 -0.00283 -0.00283 1.64117 A18 1.73262 0.00007 0.00000 0.00356 0.00356 1.73619 A19 1.96807 0.00009 0.00000 0.00112 0.00103 1.96910 A20 1.92379 0.00005 0.00000 -0.00156 -0.00153 1.92226 A21 1.88472 0.00003 0.00000 0.00179 0.00181 1.88654 A22 1.93770 -0.00015 0.00000 -0.00094 -0.00092 1.93678 A23 1.90607 -0.00008 0.00000 -0.00010 -0.00008 1.90599 A24 1.83806 0.00006 0.00000 -0.00030 -0.00031 1.83775 A25 1.96896 0.00010 0.00000 0.00008 -0.00001 1.96895 A26 1.88743 -0.00001 0.00000 -0.00180 -0.00177 1.88565 A27 1.92049 0.00009 0.00000 0.00238 0.00241 1.92289 A28 1.90725 -0.00011 0.00000 -0.00131 -0.00129 1.90596 A29 1.93724 -0.00012 0.00000 -0.00062 -0.00059 1.93666 A30 1.83706 0.00006 0.00000 0.00127 0.00126 1.83832 A31 1.78061 0.00012 0.00000 0.00554 0.00558 1.78618 A32 1.86722 0.00006 0.00000 -0.00034 -0.00037 1.86686 A33 1.54529 -0.00003 0.00000 -0.00257 -0.00256 1.54273 A34 1.90507 -0.00020 0.00000 -0.00363 -0.00364 1.90143 A35 2.03379 0.00007 0.00000 -0.00086 -0.00085 2.03294 A36 2.21923 0.00006 0.00000 0.00356 0.00356 2.22279 A37 1.84569 0.00035 0.00000 0.00264 0.00261 1.84830 A38 1.90767 0.00023 0.00000 0.00565 0.00565 1.91332 A39 1.91819 -0.00026 0.00000 -0.00044 -0.00044 1.91775 A40 1.87356 -0.00007 0.00000 -0.00082 -0.00084 1.87272 A41 1.92949 0.00000 0.00000 0.00030 0.00030 1.92978 A42 1.91651 -0.00018 0.00000 -0.00532 -0.00532 1.91119 A43 1.91757 0.00027 0.00000 0.00062 0.00063 1.91820 A44 1.86877 -0.00002 0.00000 0.00108 0.00106 1.86982 A45 1.54087 0.00005 0.00000 0.00706 0.00708 1.54796 A46 1.79374 -0.00024 0.00000 -0.00880 -0.00880 1.78494 A47 2.22305 -0.00011 0.00000 -0.00409 -0.00411 2.21895 A48 1.89954 0.00024 0.00000 0.00243 0.00244 1.90198 A49 2.03090 -0.00004 0.00000 0.00126 0.00128 2.03218 A50 1.85119 -0.00032 0.00000 -0.00440 -0.00444 1.84676 D1 0.57898 -0.00004 0.00000 0.00468 0.00466 0.58365 D2 -2.81156 -0.00004 0.00000 0.00310 0.00309 -2.80847 D3 -2.98770 0.00002 0.00000 -0.00072 -0.00072 -2.98842 D4 -0.09506 0.00002 0.00000 -0.00230 -0.00229 -0.09735 D5 -1.14957 -0.00009 0.00000 -0.00306 -0.00305 -1.15262 D6 1.74307 -0.00009 0.00000 -0.00464 -0.00463 1.73845 D7 -0.53706 0.00005 0.00000 -0.01934 -0.01933 -0.55639 D8 1.57441 -0.00004 0.00000 -0.02217 -0.02217 1.55224 D9 -2.71089 0.00007 0.00000 -0.02040 -0.02038 -2.73127 D10 3.01674 0.00001 0.00000 -0.01354 -0.01353 3.00321 D11 -1.15497 -0.00008 0.00000 -0.01637 -0.01638 -1.17135 D12 0.84291 0.00003 0.00000 -0.01460 -0.01459 0.82832 D13 1.22612 -0.00005 0.00000 -0.01513 -0.01514 1.21098 D14 -2.94559 -0.00014 0.00000 -0.01797 -0.01798 -2.96358 D15 -0.94771 -0.00003 0.00000 -0.01619 -0.01620 -0.96391 D16 1.00283 0.00008 0.00000 -0.00791 -0.00791 0.99492 D17 -3.03308 -0.00003 0.00000 -0.00944 -0.00943 -3.04251 D18 -0.99694 -0.00007 0.00000 -0.00716 -0.00716 -1.00411 D19 -1.12265 0.00016 0.00000 -0.00582 -0.00580 -1.12846 D20 1.12463 0.00005 0.00000 -0.00735 -0.00732 1.11730 D21 -3.12242 0.00001 0.00000 -0.00508 -0.00506 -3.12748 D22 3.11826 0.00004 0.00000 -0.00904 -0.00904 3.10923 D23 -0.91764 -0.00006 0.00000 -0.01057 -0.01055 -0.92820 D24 1.11849 -0.00011 0.00000 -0.00829 -0.00829 1.11020 D25 -0.00412 -0.00001 0.00000 0.00322 0.00322 -0.00090 D26 2.88881 0.00002 0.00000 0.00401 0.00400 2.89281 D27 -2.89759 -0.00002 0.00000 0.00464 0.00464 -2.89295 D28 -0.00466 0.00002 0.00000 0.00543 0.00543 0.00077 D29 -0.58248 0.00006 0.00000 0.00382 0.00383 -0.57866 D30 2.98539 0.00003 0.00000 0.00026 0.00026 2.98565 D31 1.15280 0.00005 0.00000 -0.00163 -0.00163 1.15117 D32 2.80882 0.00002 0.00000 0.00289 0.00289 2.81171 D33 0.09351 -0.00001 0.00000 -0.00067 -0.00067 0.09284 D34 -1.73908 0.00001 0.00000 -0.00256 -0.00256 -1.74164 D35 0.56329 -0.00001 0.00000 -0.01839 -0.01839 0.54490 D36 2.73958 -0.00010 0.00000 -0.02000 -0.02000 2.71958 D37 -1.54429 0.00001 0.00000 -0.02018 -0.02018 -1.56447 D38 -2.99238 -0.00001 0.00000 -0.01468 -0.01468 -3.00706 D39 -0.81609 -0.00009 0.00000 -0.01628 -0.01629 -0.83238 D40 1.18323 0.00002 0.00000 -0.01647 -0.01646 1.16676 D41 -1.20440 0.00014 0.00000 -0.01226 -0.01225 -1.21665 D42 0.97189 0.00005 0.00000 -0.01386 -0.01386 0.95803 D43 2.97121 0.00016 0.00000 -0.01405 -0.01404 2.95717 D44 1.01098 -0.00017 0.00000 -0.01071 -0.01071 1.00027 D45 -0.98860 -0.00002 0.00000 -0.00895 -0.00896 -0.99756 D46 3.05007 -0.00009 0.00000 -0.01173 -0.01173 3.03834 D47 3.13451 -0.00028 0.00000 -0.01018 -0.01020 3.12432 D48 1.13492 -0.00013 0.00000 -0.00842 -0.00844 1.12649 D49 -1.10959 -0.00020 0.00000 -0.01120 -0.01121 -1.12080 D50 -1.10305 -0.00013 0.00000 -0.01100 -0.01100 -1.11405 D51 -3.10264 0.00002 0.00000 -0.00923 -0.00924 -3.11188 D52 0.93603 -0.00005 0.00000 -0.01201 -0.01202 0.92401 D53 -0.01750 -0.00002 0.00000 0.02438 0.02438 0.00688 D54 -2.11765 0.00000 0.00000 0.02751 0.02752 -2.09013 D55 2.14713 0.00007 0.00000 0.02710 0.02709 2.17422 D56 -2.18617 -0.00004 0.00000 0.02632 0.02633 -2.15984 D57 1.99687 -0.00001 0.00000 0.02946 0.02947 2.02634 D58 -0.02154 0.00005 0.00000 0.02904 0.02904 0.00750 D59 2.07783 0.00002 0.00000 0.02729 0.02728 2.10512 D60 -0.02231 0.00005 0.00000 0.03042 0.03042 0.00811 D61 -2.04072 0.00011 0.00000 0.03001 0.02999 -2.01073 D62 -2.15385 0.00004 0.00000 -0.00557 -0.00556 -2.15942 D63 -0.18231 0.00009 0.00000 -0.00474 -0.00476 -0.18706 D64 2.48131 -0.00001 0.00000 -0.00528 -0.00530 2.47601 D65 -0.00788 -0.00004 0.00000 0.00950 0.00950 0.00162 D66 -1.77513 -0.00004 0.00000 0.00103 0.00104 -1.77408 D67 1.91957 -0.00022 0.00000 0.00099 0.00099 1.92056 D68 -1.92199 -0.00012 0.00000 0.00491 0.00490 -1.91709 D69 2.59395 -0.00012 0.00000 -0.00356 -0.00356 2.59039 D70 0.00546 -0.00029 0.00000 -0.00359 -0.00361 0.00185 D71 1.76220 0.00000 0.00000 0.00743 0.00742 1.76963 D72 -0.00504 0.00001 0.00000 -0.00104 -0.00104 -0.00607 D73 -2.59353 -0.00017 0.00000 -0.00107 -0.00108 -2.59462 D74 2.36673 -0.00019 0.00000 0.00653 0.00653 2.37326 D75 -1.79600 -0.00021 0.00000 0.01023 0.01024 -1.78576 D76 0.28894 -0.00007 0.00000 0.01024 0.01025 0.29919 D77 -0.28626 -0.00008 0.00000 -0.01165 -0.01164 -0.29790 D78 -2.35836 -0.00021 0.00000 -0.01499 -0.01498 -2.37334 D79 1.79908 -0.00028 0.00000 -0.01232 -0.01232 1.78676 D80 2.15231 0.00007 0.00000 0.00678 0.00674 2.15905 D81 0.17501 0.00012 0.00000 0.00873 0.00872 0.18373 D82 -2.48189 0.00000 0.00000 0.01068 0.01067 -2.47122 Item Value Threshold Converged? Maximum Force 0.001700 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.047732 0.001800 NO RMS Displacement 0.010343 0.001200 NO Predicted change in Energy=-3.770939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105531 -1.365080 0.358174 2 6 0 0.784466 -0.704543 1.529939 3 6 0 0.786295 0.706928 1.530021 4 6 0 1.109915 1.367535 0.359411 5 6 0 2.114698 0.779025 -0.609027 6 6 0 2.116068 -0.778905 -0.605857 7 1 0 0.967729 -2.444001 0.305963 8 1 0 0.316785 -1.243614 2.349927 9 1 0 0.320633 1.247174 2.350443 10 1 0 0.972549 2.446462 0.306365 11 1 0 1.938888 1.169877 -1.620308 12 1 0 3.112501 -1.138829 -0.314785 13 1 0 1.948531 -1.174033 -1.616838 14 1 0 3.112841 1.141906 -0.327511 15 6 0 -0.717383 0.691344 -0.872090 16 8 0 -1.782518 1.141752 -0.096068 17 6 0 -2.578958 -0.001969 0.172409 18 6 0 -0.714848 -0.691888 -0.871685 19 1 0 -0.387386 1.347828 -1.665410 20 1 0 -2.875952 -0.003903 1.224899 21 1 0 -3.468831 -0.001978 -0.481900 22 1 0 -0.386269 -1.344423 -1.669073 23 8 0 -1.779721 -1.146532 -0.097393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382905 0.000000 3 C 2.401740 1.411472 0.000000 4 C 2.732619 2.401992 1.382555 0.000000 5 C 2.559508 2.923298 2.519003 1.514532 0.000000 6 C 1.514642 2.517999 2.921981 2.559550 1.557934 7 H 1.088938 2.134811 3.385202 3.814562 3.541276 8 H 2.145683 1.087062 2.167326 3.377768 4.009859 9 H 3.377732 2.167387 1.087106 2.145149 3.492320 10 H 3.814213 3.385460 2.134948 1.088929 2.218737 11 H 3.321880 3.843202 3.386350 2.155354 1.098346 12 H 2.128848 3.001893 3.495907 3.278224 2.181823 13 H 2.155881 3.387872 3.845976 3.326922 2.204026 14 H 3.283967 3.504402 3.008729 2.129433 1.098737 15 C 3.010888 3.158132 2.833977 2.304962 2.845624 16 O 3.851151 3.555574 3.071162 2.936768 3.947529 17 C 3.932943 3.694471 3.697374 3.939327 4.821930 18 C 2.297721 2.831236 3.158846 3.014396 3.199829 19 H 3.699130 3.974383 3.463965 2.518372 2.774871 20 H 4.296071 3.739332 3.743051 4.303144 5.374277 21 H 4.846500 4.757271 4.759881 4.852658 5.639320 22 H 2.517066 3.466084 3.977077 3.702435 3.447835 23 O 2.929161 3.068977 3.559245 3.857357 4.374476 6 7 8 9 10 6 C 0.000000 7 H 2.218702 0.000000 8 H 3.491423 2.458139 0.000000 9 H 4.008528 4.268888 2.490791 0.000000 10 H 3.541579 4.890465 4.268821 2.457955 0.000000 11 H 2.204145 4.208775 4.921273 4.288542 2.505105 12 H 1.098703 2.586281 3.863639 4.537729 4.221319 13 H 1.098307 2.504387 4.289833 4.924593 4.214171 14 H 2.181869 4.226290 4.547232 3.870265 2.585443 15 C 3.203273 3.749373 3.898072 3.430910 2.706486 16 O 4.375817 4.536861 4.009979 3.227967 3.074836 17 C 4.822095 4.308172 3.829960 3.835599 4.315781 18 C 2.844701 2.699596 3.427456 3.900550 3.752913 19 H 3.451511 4.483371 4.830565 4.079031 2.635207 20 H 5.373319 4.644611 3.605016 3.612505 4.653918 21 H 5.640043 5.125161 4.887923 4.893116 5.132454 22 H 2.777036 2.634986 4.081275 4.834521 4.485482 23 O 3.945992 3.065062 3.223994 4.016618 4.543965 11 12 13 14 15 11 H 0.000000 12 H 2.900324 0.000000 13 H 2.343933 1.746828 0.000000 14 H 1.746503 2.280771 2.895092 0.000000 15 C 2.800821 4.281137 3.337870 3.894893 0.000000 16 O 4.021561 5.404636 4.647184 4.900827 1.392691 17 C 4.999799 5.824304 5.007325 5.827088 2.244354 18 C 3.326999 3.893392 2.807367 4.279035 1.383234 19 H 2.333506 4.500762 3.437826 3.752861 1.081307 20 H 5.714512 6.286514 5.720168 6.291940 3.088714 21 H 5.649128 6.680890 5.657704 6.682120 2.864160 22 H 3.424972 3.757360 2.341592 4.497265 2.211145 23 O 4.638219 4.897056 4.026081 5.406207 2.259758 16 17 18 19 20 16 O 0.000000 17 C 1.419329 0.000000 18 C 2.259144 2.245223 0.000000 19 H 2.109903 3.162676 2.213069 0.000000 20 H 2.062299 1.093593 3.088585 4.046483 0.000000 21 H 2.073798 1.104533 2.865716 3.566227 1.806840 22 H 3.256519 3.162455 1.081477 2.692253 4.046059 23 O 2.288286 1.421829 1.392904 3.258697 2.062955 21 22 23 21 H 0.000000 22 H 3.565632 0.000000 23 O 2.076281 2.109750 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099291 -1.365699 0.288412 2 6 0 0.813479 -0.703171 1.468156 3 6 0 0.816952 0.708296 1.466201 4 6 0 1.106889 1.366908 0.285682 5 6 0 2.082168 0.775862 -0.710963 6 6 0 2.081817 -0.782063 -0.705646 7 1 0 0.958762 -2.444524 0.241778 8 1 0 0.369407 -1.240555 2.302256 9 1 0 0.376167 1.250225 2.299160 10 1 0 0.969283 2.445926 0.235170 11 1 0 1.877246 1.165540 -1.717204 12 1 0 3.085935 -1.142787 -0.443400 13 1 0 1.884259 -1.178373 -1.710726 14 1 0 3.088556 1.137926 -0.459334 15 6 0 -0.756507 0.691231 -0.890781 16 8 0 -1.797913 1.143984 -0.084507 17 6 0 -2.587472 0.001592 0.208805 18 6 0 -0.755571 -0.692001 -0.888507 19 1 0 -0.449142 1.346230 -1.694353 20 1 0 -2.853490 0.001459 1.269550 21 1 0 -3.496141 0.001759 -0.419139 22 1 0 -0.451265 -1.346022 -1.694266 23 8 0 -1.797819 -1.144301 -0.082699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528091 0.9987816 0.9273134 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 649.1013672812 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001896 0.000526 0.000335 Ang= 0.23 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) = -500.490583645 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111514 -0.000083712 0.000114817 2 6 -0.000072089 0.000000409 -0.000072112 3 6 0.000007159 0.000004787 0.000018460 4 6 -0.000036112 0.000048322 -0.000067492 5 6 0.000021938 -0.000092050 -0.000033107 6 6 -0.000018159 0.000133483 -0.000024986 7 1 -0.000029716 0.000002683 -0.000022260 8 1 -0.000000310 -0.000005120 0.000001872 9 1 -0.000000534 -0.000008606 -0.000003520 10 1 0.000030656 0.000002796 0.000036207 11 1 0.000019050 -0.000018648 -0.000018389 12 1 0.000013896 0.000036667 0.000013147 13 1 -0.000006455 0.000028054 -0.000004422 14 1 0.000004882 -0.000044779 0.000032991 15 6 -0.000076595 0.000011420 0.000171025 16 8 0.000393344 0.000561196 0.000008692 17 6 -0.000011654 -0.000890137 -0.000018353 18 6 0.000010773 -0.000101955 -0.000202221 19 1 -0.000079200 -0.000038351 -0.000038419 20 1 0.000010845 0.000069012 0.000007596 21 1 0.000019347 -0.000125392 -0.000002743 22 1 0.000049162 -0.000050608 0.000051326 23 8 -0.000361743 0.000560531 0.000051889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890137 RMS 0.000167062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560791 RMS 0.000071369 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 -0.00016 0.00250 0.00429 0.00552 Eigenvalues --- 0.01344 0.01460 0.01501 0.01624 0.02299 Eigenvalues --- 0.02425 0.02542 0.02877 0.03160 0.03546 Eigenvalues --- 0.03647 0.04083 0.04361 0.04692 0.05164 Eigenvalues --- 0.05199 0.05471 0.06946 0.07230 0.07485 Eigenvalues --- 0.07512 0.07949 0.08547 0.09114 0.09626 Eigenvalues --- 0.09881 0.10343 0.10669 0.11089 0.11813 Eigenvalues --- 0.11870 0.12663 0.14572 0.18625 0.18982 Eigenvalues --- 0.23627 0.25483 0.25788 0.25891 0.28666 Eigenvalues --- 0.29374 0.29891 0.30415 0.31518 0.31912 Eigenvalues --- 0.31929 0.32771 0.33991 0.35269 0.35274 Eigenvalues --- 0.35972 0.36063 0.37699 0.38797 0.39192 Eigenvalues --- 0.41538 0.41594 0.43859 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D69 D64 1 -0.56766 -0.56368 0.16998 -0.16815 -0.15624 D82 R18 D1 D29 D66 1 0.15605 0.12216 0.11663 -0.11662 -0.11430 RFO step: Lambda0=1.943159529D-09 Lambda=-1.58173767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06110131 RMS(Int)= 0.00225235 Iteration 2 RMS(Cart)= 0.00285112 RMS(Int)= 0.00063937 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00063936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61331 -0.00004 0.00000 0.00166 0.00187 2.61518 R2 2.86226 0.00004 0.00000 0.00121 0.00112 2.86338 R3 2.05779 0.00000 0.00000 -0.00014 -0.00014 2.05765 R4 4.34206 0.00002 0.00000 -0.07368 -0.07369 4.26838 R5 2.66730 0.00000 0.00000 0.00049 0.00095 2.66825 R6 2.05425 0.00000 0.00000 -0.00029 -0.00029 2.05396 R7 2.61265 0.00001 0.00000 -0.00266 -0.00242 2.61023 R8 2.05433 -0.00001 0.00000 0.00009 0.00009 2.05442 R9 2.86205 0.00005 0.00000 -0.00140 -0.00153 2.86052 R10 2.05778 0.00000 0.00000 0.00017 0.00017 2.05795 R11 4.35575 0.00001 0.00000 0.07116 0.07106 4.42681 R12 2.94407 -0.00012 0.00000 -0.00062 -0.00091 2.94315 R13 2.07557 0.00001 0.00000 0.00150 0.00150 2.07707 R14 2.07631 0.00000 0.00000 -0.00011 -0.00011 2.07620 R15 2.07625 0.00000 0.00000 0.00002 0.00002 2.07627 R16 2.07550 -0.00001 0.00000 -0.00151 -0.00151 2.07399 R17 2.63181 -0.00004 0.00000 -0.00883 -0.00904 2.62277 R18 2.61393 0.00005 0.00000 0.00023 -0.00028 2.61366 R19 2.04337 -0.00002 0.00000 -0.00099 -0.00099 2.04239 R20 2.68214 0.00056 0.00000 0.01739 0.01754 2.69968 R21 2.06659 0.00000 0.00000 -0.00101 -0.00101 2.06558 R22 2.08727 -0.00001 0.00000 0.00078 0.00078 2.08805 R23 2.68687 -0.00054 0.00000 -0.02001 -0.01963 2.66724 R24 2.04370 0.00001 0.00000 0.00124 0.00124 2.04493 R25 2.63221 0.00001 0.00000 0.00881 0.00881 2.64102 A1 2.10522 -0.00002 0.00000 -0.01896 -0.02049 2.08473 A2 2.07658 0.00000 0.00000 -0.00005 0.00007 2.07665 A3 1.70082 -0.00004 0.00000 0.01776 0.01824 1.71906 A4 2.02345 0.00003 0.00000 0.00320 0.00379 2.02725 A5 1.64538 0.00003 0.00000 0.03427 0.03400 1.67939 A6 1.73591 -0.00001 0.00000 -0.01484 -0.01470 1.72121 A7 2.06848 0.00002 0.00000 -0.00596 -0.00669 2.06179 A8 2.09690 -0.00001 0.00000 0.00522 0.00556 2.10247 A9 2.09026 0.00000 0.00000 0.00085 0.00125 2.09151 A10 2.06925 0.00000 0.00000 0.00591 0.00523 2.07448 A11 2.09030 0.00000 0.00000 -0.00073 -0.00037 2.08993 A12 2.09648 0.00000 0.00000 -0.00439 -0.00406 2.09242 A13 2.10718 -0.00002 0.00000 0.01809 0.01651 2.12369 A14 2.07733 0.00000 0.00000 -0.00061 -0.00049 2.07684 A15 1.69777 -0.00004 0.00000 -0.02303 -0.02257 1.67521 A16 2.02367 0.00002 0.00000 -0.00199 -0.00135 2.02232 A17 1.64117 0.00005 0.00000 -0.02825 -0.02863 1.61253 A18 1.73619 0.00002 0.00000 0.01443 0.01468 1.75087 A19 1.96910 0.00001 0.00000 -0.00151 -0.00505 1.96405 A20 1.92226 0.00002 0.00000 -0.00581 -0.00470 1.91756 A21 1.88654 0.00000 0.00000 0.00989 0.01098 1.89752 A22 1.93678 -0.00002 0.00000 0.00194 0.00281 1.93959 A23 1.90599 -0.00003 0.00000 0.00030 0.00152 1.90751 A24 1.83775 0.00001 0.00000 -0.00470 -0.00523 1.83251 A25 1.96895 0.00003 0.00000 0.00117 -0.00250 1.96645 A26 1.88565 0.00000 0.00000 -0.01030 -0.00928 1.87637 A27 1.92289 0.00001 0.00000 0.00661 0.00786 1.93075 A28 1.90596 -0.00003 0.00000 -0.00102 0.00011 1.90608 A29 1.93666 -0.00003 0.00000 -0.00171 -0.00070 1.93596 A30 1.83832 0.00002 0.00000 0.00515 0.00461 1.84293 A31 1.78618 -0.00003 0.00000 0.01042 0.01109 1.79727 A32 1.86686 -0.00001 0.00000 -0.01824 -0.01934 1.84751 A33 1.54273 0.00004 0.00000 -0.02993 -0.02940 1.51333 A34 1.90143 0.00005 0.00000 0.00450 0.00427 1.90571 A35 2.03294 0.00000 0.00000 0.00990 0.00994 2.04288 A36 2.22279 -0.00005 0.00000 0.00765 0.00689 2.22968 A37 1.84830 -0.00018 0.00000 -0.01369 -0.01479 1.83350 A38 1.91332 -0.00008 0.00000 -0.01274 -0.01270 1.90062 A39 1.91775 0.00010 0.00000 0.00305 0.00321 1.92096 A40 1.87272 0.00003 0.00000 -0.00210 -0.00251 1.87021 A41 1.92978 0.00001 0.00000 0.00093 0.00090 1.93068 A42 1.91119 0.00005 0.00000 0.00852 0.00856 1.91975 A43 1.91820 -0.00012 0.00000 0.00223 0.00237 1.92057 A44 1.86982 0.00000 0.00000 0.01822 0.01691 1.88673 A45 1.54796 -0.00001 0.00000 0.02977 0.03025 1.57821 A46 1.78494 0.00000 0.00000 -0.02436 -0.02337 1.76157 A47 2.21895 0.00004 0.00000 -0.00639 -0.00693 2.21201 A48 1.90198 -0.00004 0.00000 -0.00683 -0.00691 1.89507 A49 2.03218 0.00001 0.00000 -0.00180 -0.00168 2.03051 A50 1.84676 0.00014 0.00000 -0.00041 -0.00114 1.84562 D1 0.58365 -0.00003 0.00000 0.02713 0.02643 0.61008 D2 -2.80847 -0.00001 0.00000 0.02773 0.02715 -2.78132 D3 -2.98842 0.00000 0.00000 -0.01344 -0.01364 -3.00205 D4 -0.09735 0.00002 0.00000 -0.01284 -0.01292 -0.11027 D5 -1.15262 -0.00003 0.00000 -0.02012 -0.01982 -1.17244 D6 1.73845 -0.00001 0.00000 -0.01952 -0.01910 1.71934 D7 -0.55639 0.00002 0.00000 -0.12364 -0.12352 -0.67991 D8 1.55224 0.00000 0.00000 -0.13122 -0.13121 1.42104 D9 -2.73127 0.00003 0.00000 -0.12732 -0.12678 -2.85805 D10 3.00321 -0.00001 0.00000 -0.08369 -0.08389 2.91932 D11 -1.17135 -0.00003 0.00000 -0.09127 -0.09158 -1.26293 D12 0.82832 0.00000 0.00000 -0.08737 -0.08715 0.74117 D13 1.21098 -0.00001 0.00000 -0.08521 -0.08577 1.12521 D14 -2.96358 -0.00003 0.00000 -0.09279 -0.09346 -3.05703 D15 -0.96391 -0.00001 0.00000 -0.08889 -0.08903 -1.05294 D16 0.99492 -0.00001 0.00000 -0.05682 -0.05715 0.93777 D17 -3.04251 0.00003 0.00000 -0.04847 -0.04829 -3.09080 D18 -1.00411 0.00004 0.00000 -0.04546 -0.04539 -1.04950 D19 -1.12846 0.00001 0.00000 -0.04727 -0.04707 -1.17553 D20 1.11730 0.00005 0.00000 -0.03892 -0.03822 1.07908 D21 -3.12748 0.00006 0.00000 -0.03591 -0.03532 3.12038 D22 3.10923 -0.00002 0.00000 -0.05577 -0.05596 3.05327 D23 -0.92820 0.00002 0.00000 -0.04742 -0.04711 -0.97530 D24 1.11020 0.00003 0.00000 -0.04441 -0.04421 1.06600 D25 -0.00090 0.00001 0.00000 0.01927 0.01923 0.01833 D26 2.89281 0.00002 0.00000 0.02218 0.02228 2.91509 D27 -2.89295 0.00000 0.00000 0.01802 0.01787 -2.87508 D28 0.00077 0.00000 0.00000 0.02093 0.02092 0.02169 D29 -0.57866 0.00000 0.00000 0.02695 0.02764 -0.55102 D30 2.98565 0.00002 0.00000 -0.01400 -0.01373 2.97191 D31 1.15117 0.00002 0.00000 -0.01680 -0.01718 1.13400 D32 2.81171 0.00000 0.00000 0.02349 0.02405 2.83576 D33 0.09284 0.00001 0.00000 -0.01746 -0.01733 0.07551 D34 -1.74164 0.00002 0.00000 -0.02025 -0.02077 -1.76241 D35 0.54490 -0.00001 0.00000 -0.12332 -0.12325 0.42165 D36 2.71958 -0.00001 0.00000 -0.12633 -0.12682 2.59276 D37 -1.56447 0.00002 0.00000 -0.12952 -0.12949 -1.69396 D38 -3.00706 -0.00002 0.00000 -0.08344 -0.08306 -3.09011 D39 -0.83238 -0.00002 0.00000 -0.08645 -0.08663 -0.91901 D40 1.16676 0.00000 0.00000 -0.08964 -0.08930 1.07746 D41 -1.21665 0.00002 0.00000 -0.08207 -0.08139 -1.29804 D42 0.95803 0.00002 0.00000 -0.08508 -0.08497 0.87306 D43 2.95717 0.00005 0.00000 -0.08827 -0.08763 2.86953 D44 1.00027 0.00001 0.00000 -0.05645 -0.05662 0.94365 D45 -0.99756 -0.00003 0.00000 -0.05906 -0.05871 -1.05627 D46 3.03834 0.00001 0.00000 -0.05237 -0.05244 2.98589 D47 3.12432 -0.00001 0.00000 -0.04717 -0.04789 3.07643 D48 1.12649 -0.00005 0.00000 -0.04978 -0.04998 1.07650 D49 -1.12080 -0.00001 0.00000 -0.04309 -0.04371 -1.16452 D50 -1.11405 0.00002 0.00000 -0.05315 -0.05347 -1.16752 D51 -3.11188 -0.00002 0.00000 -0.05577 -0.05556 3.11574 D52 0.92401 0.00002 0.00000 -0.04908 -0.04929 0.87472 D53 0.00688 -0.00001 0.00000 0.15875 0.15859 0.16546 D54 -2.09013 0.00000 0.00000 0.17170 0.17180 -1.91833 D55 2.17422 0.00001 0.00000 0.16703 0.16654 2.34076 D56 -2.15984 -0.00002 0.00000 0.16605 0.16639 -1.99345 D57 2.02634 -0.00002 0.00000 0.17900 0.17961 2.20595 D58 0.00750 -0.00001 0.00000 0.17433 0.17434 0.18185 D59 2.10512 -0.00001 0.00000 0.17047 0.17024 2.27535 D60 0.00811 -0.00001 0.00000 0.18342 0.18345 0.19157 D61 -2.01073 0.00000 0.00000 0.17875 0.17819 -1.83253 D62 -2.15942 0.00003 0.00000 -0.04786 -0.04678 -2.20620 D63 -0.18706 0.00003 0.00000 -0.06179 -0.06174 -0.24880 D64 2.47601 0.00000 0.00000 -0.02147 -0.02132 2.45469 D65 0.00162 0.00003 0.00000 0.06834 0.06830 0.06992 D66 -1.77408 0.00003 0.00000 0.01619 0.01667 -1.75741 D67 1.92056 0.00001 0.00000 0.04593 0.04625 1.96681 D68 -1.91709 0.00004 0.00000 0.06303 0.06292 -1.85418 D69 2.59039 0.00004 0.00000 0.01088 0.01129 2.60168 D70 0.00185 0.00002 0.00000 0.04062 0.04086 0.04271 D71 1.76963 0.00005 0.00000 0.01644 0.01599 1.78562 D72 -0.00607 0.00005 0.00000 -0.03571 -0.03564 -0.04171 D73 -2.59462 0.00003 0.00000 -0.00596 -0.00606 -2.60068 D74 2.37326 0.00003 0.00000 0.06459 0.06455 2.43781 D75 -1.78576 0.00007 0.00000 0.05948 0.05956 -1.72620 D76 0.29919 0.00000 0.00000 0.06264 0.06273 0.36191 D77 -0.29790 -0.00002 0.00000 -0.03958 -0.03973 -0.33764 D78 -2.37334 0.00003 0.00000 -0.02783 -0.02779 -2.40114 D79 1.78676 0.00006 0.00000 -0.03590 -0.03602 1.75073 D80 2.15905 0.00001 0.00000 0.00741 0.00678 2.16583 D81 0.18373 0.00003 0.00000 0.00090 0.00113 0.18487 D82 -2.47122 0.00000 0.00000 0.02848 0.02889 -2.44233 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.295005 0.001800 NO RMS Displacement 0.061098 0.001200 NO Predicted change in Energy=-5.381586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062391 -1.354011 0.345555 2 6 0 0.760710 -0.695163 1.524566 3 6 0 0.823502 0.715386 1.533844 4 6 0 1.159580 1.375450 0.367961 5 6 0 2.096182 0.762325 -0.650961 6 6 0 2.132281 -0.792537 -0.568784 7 1 0 0.892516 -2.427707 0.282786 8 1 0 0.266296 -1.219785 2.338013 9 1 0 0.394416 1.268931 2.365333 10 1 0 1.054360 2.458538 0.325432 11 1 0 1.822235 1.099493 -1.660603 12 1 0 3.106263 -1.111093 -0.172488 13 1 0 2.060044 -1.239624 -1.568493 14 1 0 3.107292 1.158239 -0.483621 15 6 0 -0.738957 0.721780 -0.838639 16 8 0 -1.783468 1.121489 -0.016737 17 6 0 -2.582405 -0.049013 0.163675 18 6 0 -0.700055 -0.659986 -0.884877 19 1 0 -0.418376 1.418612 -1.600053 20 1 0 -2.914818 -0.093854 1.203995 21 1 0 -3.449231 -0.025550 -0.521139 22 1 0 -0.371116 -1.270855 -1.715328 23 8 0 -1.764078 -1.160932 -0.129830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383893 0.000000 3 C 2.398230 1.411977 0.000000 4 C 2.731283 2.405051 1.381273 0.000000 5 C 2.557469 2.939502 2.528891 1.513720 0.000000 6 C 1.515234 2.504556 2.899617 2.554174 1.557450 7 H 1.088861 2.135673 3.383629 3.813473 3.535109 8 H 2.149808 1.086908 2.168422 3.378506 4.026314 9 H 3.377206 2.167654 1.087152 2.141569 3.500098 10 H 3.812611 3.386737 2.133573 1.089018 2.217177 11 H 3.259097 3.806958 3.368902 2.151822 1.099139 12 H 2.122449 2.924826 3.385055 3.203834 2.181489 13 H 2.161475 3.398782 3.869832 3.376285 2.202492 14 H 3.343734 3.601994 3.079282 2.136809 1.098678 15 C 2.992671 3.137112 2.840774 2.342565 2.841633 16 O 3.789231 3.485497 3.060313 2.978930 3.947521 17 C 3.875647 3.666873 3.749917 4.009150 4.817788 18 C 2.258727 2.817888 3.172237 3.028341 3.145891 19 H 3.696687 3.952409 3.443559 2.522873 2.766675 20 H 4.259472 3.738161 3.839102 4.411182 5.411471 21 H 4.782332 4.728308 4.798769 4.898412 5.602607 22 H 2.511791 3.479852 3.991164 3.699467 3.369608 23 O 2.872664 3.054264 3.603326 3.902411 4.344204 6 7 8 9 10 6 C 0.000000 7 H 2.221704 0.000000 8 H 3.480504 2.464789 0.000000 9 H 3.984830 4.272030 2.492161 0.000000 10 H 3.539919 4.889111 4.266332 2.451916 0.000000 11 H 2.206349 4.133071 4.877389 4.274990 2.526058 12 H 1.098713 2.615611 3.792076 4.411254 4.147348 13 H 1.097508 2.490360 4.298688 4.954004 4.274898 14 H 2.182527 4.283879 4.657024 3.935541 2.561225 15 C 3.257297 3.720022 3.856336 3.442288 2.754519 16 O 4.393330 4.455042 3.902300 3.230972 3.155637 17 C 4.828829 4.212772 3.770087 3.930107 4.420412 18 C 2.853001 2.650388 3.410899 3.934775 3.777303 19 H 3.529667 4.478581 4.789392 4.050595 2.637781 20 H 5.394823 4.559746 3.559945 3.762568 4.800099 21 H 5.634165 5.026671 4.837984 4.978054 5.212456 22 H 2.794700 2.632020 4.103471 4.867068 4.483866 23 O 3.938275 2.971946 3.196269 4.097459 4.609927 11 12 13 14 15 11 H 0.000000 12 H 2.958024 0.000000 13 H 2.352978 1.749265 0.000000 14 H 1.743590 2.290562 2.832565 0.000000 15 C 2.716247 4.311484 3.494882 3.887179 0.000000 16 O 3.962812 5.377560 4.770261 4.913132 1.387910 17 C 4.903867 5.796720 5.096105 5.852273 2.235409 18 C 3.171666 3.898596 2.901974 4.238259 1.383087 19 H 2.264033 4.567322 3.634526 3.707364 1.080786 20 H 5.663009 6.259624 5.809365 6.378212 3.093862 21 H 5.509306 6.653906 5.737859 6.662638 2.829292 22 H 3.229913 3.807629 2.435790 4.417796 2.207824 23 O 4.507154 4.870783 4.086545 5.406845 2.257851 16 17 18 19 20 16 O 0.000000 17 C 1.428609 0.000000 18 C 2.258563 2.239641 0.000000 19 H 2.111551 3.153994 2.216166 0.000000 20 H 2.060873 1.093058 3.096622 4.047525 0.000000 21 H 2.084439 1.104947 2.844782 3.526434 1.807304 22 H 3.256266 3.148548 1.082132 2.692352 4.046999 23 O 2.285304 1.411442 1.397565 3.259834 2.059598 21 22 23 21 H 0.000000 22 H 3.528692 0.000000 23 O 2.069289 2.113346 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035735 -1.353663 0.332879 2 6 0 0.775480 -0.639875 1.489570 3 6 0 0.858442 0.768628 1.435582 4 6 0 1.172088 1.372404 0.233502 5 6 0 2.071955 0.701499 -0.782113 6 6 0 2.088276 -0.848721 -0.633106 7 1 0 0.849053 -2.426342 0.321571 8 1 0 0.295932 -1.121177 2.337951 9 1 0 0.459929 1.364136 2.253175 10 1 0 1.081081 2.454121 0.146520 11 1 0 1.775531 0.998818 -1.797908 12 1 0 3.068041 -1.164704 -0.249200 13 1 0 1.982644 -1.337489 -1.610077 14 1 0 3.092728 1.088759 -0.659045 15 6 0 -0.767520 0.696276 -0.892724 16 8 0 -1.783606 1.147117 -0.061697 17 6 0 -2.593832 -0.002115 0.190739 18 6 0 -0.749431 -0.686631 -0.879597 19 1 0 -0.457878 1.354520 -1.692058 20 1 0 -2.898517 0.003194 1.240459 21 1 0 -3.478487 0.004961 -0.471259 22 1 0 -0.451801 -1.337825 -1.690999 23 8 0 -1.799570 -1.138090 -0.075494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9594012 0.9999030 0.9279748 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 649.5497083084 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.018019 -0.000068 0.006183 Ang= 2.18 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) = -500.490291009 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000516203 -0.000664821 0.000416009 2 6 -0.000296406 0.000479446 0.000040614 3 6 0.000236125 -0.000393138 0.000321959 4 6 -0.000080511 0.000474963 -0.000161899 5 6 0.000109031 -0.000651446 -0.000232410 6 6 -0.000132530 0.000740734 -0.000367484 7 1 0.000080888 -0.000016348 0.000047743 8 1 -0.000055111 0.000050685 -0.000040608 9 1 -0.000145812 -0.000022390 -0.000056076 10 1 -0.000008685 0.000021277 0.000052515 11 1 0.000240608 -0.000130162 -0.000102607 12 1 0.000142961 0.000155942 -0.000175712 13 1 -0.000285558 0.000195232 -0.000144408 14 1 0.000082936 -0.000262394 0.000417743 15 6 0.001885202 0.000938641 -0.000358989 16 8 -0.002997769 -0.002948361 -0.000891433 17 6 -0.000448060 0.004542364 0.001883794 18 6 -0.000318888 -0.000083229 -0.000178005 19 1 -0.000142609 0.000150803 -0.000005873 20 1 -0.000136447 -0.000467349 0.000080913 21 1 0.000343636 0.000888926 -0.000189701 22 1 -0.000026319 -0.000031363 0.000124823 23 8 0.001437116 -0.002968009 -0.000480909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004542364 RMS 0.000959134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003240825 RMS 0.000417299 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00062 0.00264 0.00429 0.00552 Eigenvalues --- 0.01343 0.01460 0.01501 0.01624 0.02300 Eigenvalues --- 0.02425 0.02541 0.02875 0.03160 0.03545 Eigenvalues --- 0.03643 0.04081 0.04361 0.04690 0.05161 Eigenvalues --- 0.05196 0.05467 0.06942 0.07224 0.07484 Eigenvalues --- 0.07511 0.07949 0.08545 0.09099 0.09624 Eigenvalues --- 0.09902 0.10336 0.10668 0.11098 0.11810 Eigenvalues --- 0.11870 0.12638 0.14552 0.18542 0.18970 Eigenvalues --- 0.23573 0.25456 0.25676 0.25824 0.28631 Eigenvalues --- 0.29220 0.29886 0.30410 0.31512 0.31883 Eigenvalues --- 0.31912 0.32772 0.33989 0.35268 0.35273 Eigenvalues --- 0.35971 0.36063 0.37639 0.38797 0.39176 Eigenvalues --- 0.41516 0.41538 0.43850 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D69 D82 1 0.56843 0.56274 -0.17079 0.16751 -0.15738 D64 R18 D29 D1 D71 1 0.15485 -0.12186 0.11797 -0.11522 -0.11520 RFO step: Lambda0=4.691140958D-07 Lambda=-4.61793626D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03700791 RMS(Int)= 0.00085265 Iteration 2 RMS(Cart)= 0.00107983 RMS(Int)= 0.00025316 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00025316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61518 0.00021 0.00000 -0.00136 -0.00128 2.61390 R2 2.86338 0.00039 0.00000 -0.00042 -0.00046 2.86292 R3 2.05765 0.00000 0.00000 -0.00003 -0.00003 2.05762 R4 4.26838 0.00018 0.00000 0.05731 0.05733 4.32571 R5 2.66825 -0.00024 0.00000 -0.00155 -0.00135 2.66690 R6 2.05396 -0.00003 0.00000 0.00025 0.00025 2.05421 R7 2.61023 0.00029 0.00000 0.00256 0.00268 2.61291 R8 2.05442 0.00000 0.00000 -0.00009 -0.00009 2.05433 R9 2.86052 0.00038 0.00000 0.00180 0.00174 2.86225 R10 2.05795 0.00002 0.00000 -0.00005 -0.00005 2.05790 R11 4.42681 0.00013 0.00000 -0.05624 -0.05631 4.37050 R12 2.94315 -0.00069 0.00000 -0.00060 -0.00073 2.94243 R13 2.07707 -0.00001 0.00000 -0.00092 -0.00092 2.07615 R14 2.07620 0.00005 0.00000 0.00004 0.00004 2.07624 R15 2.07627 0.00002 0.00000 0.00012 0.00012 2.07639 R16 2.07399 0.00007 0.00000 0.00094 0.00094 2.07493 R17 2.62277 0.00091 0.00000 0.00709 0.00701 2.62978 R18 2.61366 0.00045 0.00000 0.00145 0.00130 2.61496 R19 2.04239 0.00006 0.00000 0.00089 0.00089 2.04328 R20 2.69968 -0.00270 0.00000 -0.01587 -0.01588 2.68380 R21 2.06558 0.00014 0.00000 0.00083 0.00083 2.06640 R22 2.08805 -0.00013 0.00000 -0.00079 -0.00079 2.08726 R23 2.66724 0.00324 0.00000 0.01756 0.01769 2.68493 R24 2.04493 -0.00009 0.00000 -0.00107 -0.00107 2.04386 R25 2.64102 0.00064 0.00000 -0.00659 -0.00656 2.63446 A1 2.08473 -0.00007 0.00000 0.01402 0.01331 2.09804 A2 2.07665 0.00002 0.00000 0.00077 0.00082 2.07747 A3 1.71906 -0.00004 0.00000 -0.01409 -0.01388 1.70518 A4 2.02725 0.00010 0.00000 -0.00183 -0.00164 2.02560 A5 1.67939 -0.00011 0.00000 -0.02302 -0.02302 1.65636 A6 1.72121 0.00002 0.00000 0.00895 0.00896 1.73017 A7 2.06179 0.00003 0.00000 0.00549 0.00523 2.06703 A8 2.10247 0.00000 0.00000 -0.00390 -0.00378 2.09869 A9 2.09151 -0.00002 0.00000 -0.00115 -0.00100 2.09051 A10 2.07448 0.00007 0.00000 -0.00337 -0.00359 2.07089 A11 2.08993 -0.00004 0.00000 -0.00007 0.00005 2.08998 A12 2.09242 -0.00003 0.00000 0.00220 0.00230 2.09472 A13 2.12369 -0.00014 0.00000 -0.00997 -0.01061 2.11307 A14 2.07684 -0.00002 0.00000 -0.00027 -0.00027 2.07656 A15 1.67521 0.00001 0.00000 0.01512 0.01532 1.69052 A16 2.02232 0.00015 0.00000 -0.00007 0.00013 2.02245 A17 1.61253 -0.00002 0.00000 0.01975 0.01960 1.63213 A18 1.75087 0.00002 0.00000 -0.00777 -0.00767 1.74319 A19 1.96405 0.00009 0.00000 0.00556 0.00421 1.96826 A20 1.91756 0.00008 0.00000 0.00247 0.00289 1.92045 A21 1.89752 0.00002 0.00000 -0.00772 -0.00730 1.89022 A22 1.93959 -0.00012 0.00000 -0.00268 -0.00234 1.93725 A23 1.90751 -0.00018 0.00000 -0.00230 -0.00184 1.90567 A24 1.83251 0.00011 0.00000 0.00436 0.00415 1.83667 A25 1.96645 0.00016 0.00000 0.00421 0.00286 1.96931 A26 1.87637 0.00003 0.00000 0.00510 0.00548 1.88185 A27 1.93075 0.00005 0.00000 -0.00513 -0.00467 1.92609 A28 1.90608 -0.00024 0.00000 -0.00188 -0.00147 1.90461 A29 1.93596 -0.00010 0.00000 -0.00028 0.00009 1.93605 A30 1.84293 0.00010 0.00000 -0.00224 -0.00245 1.84048 A31 1.79727 0.00045 0.00000 -0.00282 -0.00260 1.79467 A32 1.84751 -0.00004 0.00000 0.01570 0.01536 1.86287 A33 1.51333 0.00001 0.00000 0.02242 0.02261 1.53594 A34 1.90571 -0.00043 0.00000 -0.00448 -0.00469 1.90102 A35 2.04288 0.00008 0.00000 -0.00883 -0.00891 2.03397 A36 2.22968 0.00019 0.00000 -0.00502 -0.00552 2.22416 A37 1.83350 0.00126 0.00000 0.01424 0.01366 1.84716 A38 1.90062 0.00073 0.00000 0.01163 0.01169 1.91231 A39 1.92096 -0.00105 0.00000 -0.00426 -0.00415 1.91682 A40 1.87021 -0.00023 0.00000 0.00258 0.00226 1.87247 A41 1.93068 0.00014 0.00000 -0.00018 -0.00020 1.93048 A42 1.91975 -0.00007 0.00000 -0.00724 -0.00719 1.91256 A43 1.92057 0.00047 0.00000 -0.00234 -0.00227 1.91830 A44 1.88673 -0.00002 0.00000 -0.01287 -0.01334 1.87340 A45 1.57821 -0.00005 0.00000 -0.02152 -0.02134 1.55686 A46 1.76157 0.00008 0.00000 0.01410 0.01455 1.77612 A47 2.21201 -0.00007 0.00000 0.00609 0.00580 2.21782 A48 1.89507 0.00008 0.00000 0.00665 0.00656 1.90164 A49 2.03051 -0.00001 0.00000 0.00032 0.00033 2.03084 A50 1.84562 -0.00049 0.00000 0.00093 0.00051 1.84614 D1 0.61008 -0.00021 0.00000 -0.02044 -0.02071 0.58937 D2 -2.78132 -0.00018 0.00000 -0.01857 -0.01878 -2.80009 D3 -3.00205 -0.00006 0.00000 0.00931 0.00921 -2.99284 D4 -0.11027 -0.00002 0.00000 0.01118 0.01114 -0.09912 D5 -1.17244 -0.00005 0.00000 0.01148 0.01155 -1.16089 D6 1.71934 -0.00001 0.00000 0.01335 0.01348 1.73283 D7 -0.67991 0.00024 0.00000 0.07790 0.07792 -0.60198 D8 1.42104 0.00006 0.00000 0.08155 0.08155 1.50259 D9 -2.85805 0.00022 0.00000 0.07906 0.07926 -2.77880 D10 2.91932 0.00011 0.00000 0.04845 0.04836 2.96768 D11 -1.26293 -0.00008 0.00000 0.05209 0.05199 -1.21094 D12 0.74117 0.00008 0.00000 0.04961 0.04970 0.79087 D13 1.12521 0.00012 0.00000 0.05085 0.05062 1.17583 D14 -3.05703 -0.00006 0.00000 0.05450 0.05425 -3.00278 D15 -1.05294 0.00009 0.00000 0.05201 0.05196 -1.00098 D16 0.93777 0.00008 0.00000 0.03228 0.03210 0.96987 D17 -3.09080 -0.00002 0.00000 0.02614 0.02626 -3.06454 D18 -1.04950 -0.00003 0.00000 0.02323 0.02325 -1.02625 D19 -1.17553 0.00019 0.00000 0.02637 0.02636 -1.14917 D20 1.07908 0.00008 0.00000 0.02023 0.02052 1.09960 D21 3.12038 0.00008 0.00000 0.01732 0.01751 3.13789 D22 3.05327 0.00010 0.00000 0.03170 0.03156 3.08483 D23 -0.97530 0.00000 0.00000 0.02556 0.02572 -0.94958 D24 1.06600 -0.00001 0.00000 0.02265 0.02271 1.08871 D25 0.01833 0.00002 0.00000 -0.00662 -0.00663 0.01170 D26 2.91509 -0.00001 0.00000 -0.01196 -0.01190 2.90319 D27 -2.87508 -0.00003 0.00000 -0.00806 -0.00813 -2.88321 D28 0.02169 -0.00005 0.00000 -0.01340 -0.01341 0.00828 D29 -0.55102 0.00007 0.00000 -0.02067 -0.02039 -0.57140 D30 2.97191 0.00005 0.00000 0.01055 0.01066 2.98257 D31 1.13400 0.00003 0.00000 0.01061 0.01047 1.14447 D32 2.83576 0.00010 0.00000 -0.01500 -0.01478 2.82099 D33 0.07551 0.00007 0.00000 0.01622 0.01627 0.09178 D34 -1.76241 0.00005 0.00000 0.01628 0.01608 -1.74633 D35 0.42165 0.00000 0.00000 0.07652 0.07650 0.49815 D36 2.59276 -0.00003 0.00000 0.07889 0.07869 2.67145 D37 -1.69396 0.00015 0.00000 0.08115 0.08115 -1.61281 D38 -3.09011 -0.00001 0.00000 0.04625 0.04638 -3.04373 D39 -0.91901 -0.00004 0.00000 0.04863 0.04857 -0.87044 D40 1.07746 0.00014 0.00000 0.05089 0.05103 1.12849 D41 -1.29804 0.00003 0.00000 0.04753 0.04775 -1.25029 D42 0.87306 -0.00001 0.00000 0.04991 0.04994 0.92301 D43 2.86953 0.00018 0.00000 0.05216 0.05240 2.92193 D44 0.94365 -0.00015 0.00000 0.03263 0.03251 0.97617 D45 -1.05627 0.00015 0.00000 0.03275 0.03291 -1.02336 D46 2.98589 -0.00004 0.00000 0.02854 0.02846 3.01436 D47 3.07643 -0.00030 0.00000 0.02725 0.02699 3.10341 D48 1.07650 0.00000 0.00000 0.02738 0.02738 1.10389 D49 -1.16452 -0.00019 0.00000 0.02316 0.02294 -1.14158 D50 -1.16752 -0.00015 0.00000 0.03055 0.03041 -1.13711 D51 3.11574 0.00016 0.00000 0.03068 0.03081 -3.13664 D52 0.87472 -0.00003 0.00000 0.02646 0.02636 0.90108 D53 0.16546 -0.00015 0.00000 -0.09758 -0.09763 0.06783 D54 -1.91833 -0.00013 0.00000 -0.10540 -0.10535 -2.02368 D55 2.34076 -0.00005 0.00000 -0.10139 -0.10157 2.23919 D56 -1.99345 -0.00023 0.00000 -0.10291 -0.10278 -2.09623 D57 2.20595 -0.00021 0.00000 -0.11073 -0.11050 2.09545 D58 0.18185 -0.00013 0.00000 -0.10672 -0.10671 0.07513 D59 2.27535 -0.00019 0.00000 -0.10531 -0.10540 2.16996 D60 0.19157 -0.00016 0.00000 -0.11312 -0.11312 0.07845 D61 -1.83253 -0.00008 0.00000 -0.10911 -0.10933 -1.94186 D62 -2.20620 0.00016 0.00000 0.03213 0.03258 -2.17362 D63 -0.24880 0.00016 0.00000 0.04677 0.04685 -0.20195 D64 2.45469 -0.00011 0.00000 0.01006 0.01025 2.46494 D65 0.06992 -0.00010 0.00000 -0.03862 -0.03862 0.03129 D66 -1.75741 0.00002 0.00000 -0.00162 -0.00142 -1.75883 D67 1.96681 0.00001 0.00000 -0.02533 -0.02517 1.94164 D68 -1.85418 -0.00042 0.00000 -0.04093 -0.04090 -1.89508 D69 2.60168 -0.00029 0.00000 -0.00393 -0.00369 2.59799 D70 0.04271 -0.00030 0.00000 -0.02764 -0.02744 0.01527 D71 1.78562 -0.00005 0.00000 0.00205 0.00187 1.78749 D72 -0.04171 0.00008 0.00000 0.03904 0.03908 -0.00263 D73 -2.60068 0.00007 0.00000 0.01533 0.01533 -2.58535 D74 2.43781 -0.00023 0.00000 -0.05225 -0.05229 2.38552 D75 -1.72620 -0.00025 0.00000 -0.04772 -0.04768 -1.77388 D76 0.36191 -0.00041 0.00000 -0.05140 -0.05140 0.31051 D77 -0.33764 0.00045 0.00000 0.03661 0.03654 -0.30110 D78 -2.40114 -0.00025 0.00000 0.02516 0.02520 -2.37594 D79 1.75073 -0.00069 0.00000 0.03170 0.03161 1.78235 D80 2.16583 -0.00027 0.00000 -0.01287 -0.01302 2.15282 D81 0.18487 -0.00031 0.00000 -0.00727 -0.00715 0.17771 D82 -2.44233 -0.00029 0.00000 -0.03008 -0.02982 -2.47215 Item Value Threshold Converged? Maximum Force 0.003241 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.182560 0.001800 NO RMS Displacement 0.036973 0.001200 NO Predicted change in Energy=-2.809110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090511 -1.362653 0.355421 2 6 0 0.772866 -0.700660 1.527664 3 6 0 0.798970 0.710359 1.530754 4 6 0 1.126560 1.369990 0.360536 5 6 0 2.107421 0.771117 -0.626074 6 6 0 2.124114 -0.785439 -0.589928 7 1 0 0.939194 -2.439457 0.299039 8 1 0 0.293066 -1.233524 2.344673 9 1 0 0.345755 1.256421 2.354285 10 1 0 1.003966 2.450978 0.312161 11 1 0 1.894308 1.139092 -1.639097 12 1 0 3.113489 -1.127198 -0.255792 13 1 0 1.995407 -1.202538 -1.597436 14 1 0 3.111145 1.148639 -0.387014 15 6 0 -0.723549 0.705951 -0.858089 16 8 0 -1.784914 1.133529 -0.066071 17 6 0 -2.579747 -0.019110 0.171944 18 6 0 -0.709841 -0.677563 -0.881192 19 1 0 -0.402750 1.379571 -1.640672 20 1 0 -2.882756 -0.044501 1.222311 21 1 0 -3.465377 -0.006234 -0.487962 22 1 0 -0.376496 -1.312849 -1.690561 23 8 0 -1.775780 -1.153789 -0.119294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383215 0.000000 3 C 2.400788 1.411265 0.000000 4 C 2.732885 2.403097 1.382692 0.000000 5 C 2.559377 2.930145 2.523418 1.514640 0.000000 6 C 1.514990 2.513414 2.913882 2.558196 1.557065 7 H 1.088845 2.135555 3.384986 3.814547 3.539544 8 H 2.147025 1.087040 2.167276 3.377839 4.016940 9 H 3.377819 2.167001 1.087102 2.144199 3.495930 10 H 3.814858 3.385805 2.134653 1.088993 2.218069 11 H 3.298927 3.830234 3.381055 2.154363 1.098653 12 H 2.126373 2.973409 3.453311 3.250183 2.180110 13 H 2.158269 3.393042 3.856969 3.347604 2.202591 14 H 3.307682 3.543084 3.035799 2.132230 1.098697 15 C 3.007082 3.147956 2.832782 2.312768 2.841208 16 O 3.831011 3.527957 3.066819 2.952048 3.949078 17 C 3.912743 3.680014 3.714057 3.962559 4.819837 18 C 2.289067 2.828699 3.165489 3.017736 3.178164 19 H 3.705942 3.968348 3.456865 2.518673 2.774992 20 H 4.275028 3.726575 3.770949 4.337978 5.383644 21 H 4.827761 4.744226 4.772146 4.868247 5.628448 22 H 2.518061 3.471711 3.981453 3.696458 3.412608 23 O 2.912833 3.068125 3.581486 3.875987 4.363638 6 7 8 9 10 6 C 0.000000 7 H 2.220377 0.000000 8 H 3.487893 2.460970 0.000000 9 H 4.000018 4.270330 2.490521 0.000000 10 H 3.541594 4.890881 4.267556 2.455703 0.000000 11 H 2.203948 4.180267 4.905477 4.284727 2.514192 12 H 1.098776 2.599504 3.837774 4.489375 4.192374 13 H 1.098003 2.498434 4.294084 4.938009 4.240011 14 H 2.180840 4.249997 4.591120 3.895346 2.573934 15 C 3.225731 3.741290 3.879788 3.430127 2.720093 16 O 4.386042 4.507804 3.966438 3.226914 3.107504 17 C 4.826387 4.272841 3.801132 3.866284 4.354766 18 C 2.850925 2.686360 3.423612 3.914446 3.761515 19 H 3.489466 4.488682 4.816161 4.066339 2.634448 20 H 5.376053 4.603862 3.572019 3.660198 4.707695 21 H 5.644464 5.093151 4.863739 4.919085 5.162665 22 H 2.782554 2.637952 4.091176 4.845986 4.481402 23 O 3.945421 3.032989 3.218325 4.053223 4.572470 11 12 13 14 15 11 H 0.000000 12 H 2.921644 0.000000 13 H 2.344182 1.748083 0.000000 14 H 1.745993 2.279618 2.870197 0.000000 15 C 2.766001 4.294887 3.403188 3.888799 0.000000 16 O 4.001389 5.398262 4.700331 4.906590 1.391622 17 C 4.963715 5.815819 5.046111 5.836293 2.243246 18 C 3.264391 3.900147 2.847274 4.263703 1.383775 19 H 2.309612 4.534944 3.524246 3.737973 1.081255 20 H 5.692880 6.269926 5.752260 6.319838 3.090860 21 H 5.600278 6.677720 5.699319 6.677916 2.856891 22 H 3.342337 3.777966 2.376292 4.463384 2.211111 23 O 4.586573 4.891246 4.050818 5.408778 2.260894 16 17 18 19 20 16 O 0.000000 17 C 1.420206 0.000000 18 C 2.258375 2.244817 0.000000 19 H 2.109570 3.159304 2.214253 0.000000 20 H 2.062265 1.093494 3.089830 4.046613 0.000000 21 H 2.073887 1.104528 2.863266 3.553714 1.807193 22 H 3.256897 3.161803 1.081566 2.693011 4.046587 23 O 2.287956 1.420803 1.394096 3.258483 2.062964 21 22 23 21 H 0.000000 22 H 3.562959 0.000000 23 O 2.075461 2.110017 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078023 -1.361871 0.309933 2 6 0 0.797488 -0.676368 1.478123 3 6 0 0.831212 0.734288 1.454040 4 6 0 1.128810 1.370136 0.262835 5 6 0 2.077914 0.747290 -0.739862 6 6 0 2.087311 -0.808397 -0.675055 7 1 0 0.919406 -2.438629 0.278053 8 1 0 0.338347 -1.191138 2.318276 9 1 0 0.404597 1.298203 2.279746 10 1 0 1.010665 2.450741 0.197724 11 1 0 1.837962 1.097635 -1.753134 12 1 0 3.083974 -1.149699 -0.362829 13 1 0 1.927690 -1.243372 -1.670509 14 1 0 3.090052 1.123282 -0.536537 15 6 0 -0.758830 0.694464 -0.890067 16 8 0 -1.794870 1.142906 -0.076353 17 6 0 -2.588740 -0.000423 0.205702 18 6 0 -0.753182 -0.689297 -0.887631 19 1 0 -0.456888 1.351537 -1.693931 20 1 0 -2.861797 -0.004522 1.264548 21 1 0 -3.492752 0.005400 -0.428893 22 1 0 -0.446460 -1.341453 -1.694105 23 8 0 -1.799484 -1.145020 -0.086962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543165 0.9988440 0.9272031 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 649.1526247896 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.010745 0.000210 -0.004177 Ang= -1.32 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) = -500.490552697 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009628 0.000072602 -0.000021653 2 6 0.000011931 -0.000080864 -0.000026920 3 6 0.000034546 0.000112379 -0.000050789 4 6 -0.000107217 -0.000099336 0.000011023 5 6 -0.000058953 0.000136256 0.000005012 6 6 0.000018302 -0.000115688 0.000092946 7 1 0.000049874 -0.000005682 0.000025456 8 1 0.000007246 -0.000003797 -0.000000838 9 1 0.000006185 0.000009667 0.000001406 10 1 -0.000056768 -0.000012084 -0.000024433 11 1 0.000098305 0.000066204 0.000005974 12 1 0.000010116 -0.000087094 -0.000118014 13 1 -0.000116168 0.000017100 0.000017471 14 1 -0.000027315 -0.000001068 0.000080415 15 6 0.000071822 -0.000224254 -0.000114112 16 8 0.000148221 0.000309976 0.000133957 17 6 -0.000006667 -0.000441614 -0.000092668 18 6 0.000041490 0.000070396 0.000001138 19 1 0.000077985 -0.000039894 -0.000004348 20 1 0.000017829 0.000056770 0.000022823 21 1 -0.000047838 -0.000129291 0.000039550 22 1 -0.000006206 0.000006879 -0.000014335 23 8 -0.000176348 0.000382438 0.000030938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441614 RMS 0.000106704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327790 RMS 0.000052713 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00051 0.00279 0.00429 0.00552 Eigenvalues --- 0.01343 0.01460 0.01501 0.01624 0.02301 Eigenvalues --- 0.02426 0.02542 0.02877 0.03161 0.03548 Eigenvalues --- 0.03648 0.04083 0.04361 0.04692 0.05164 Eigenvalues --- 0.05200 0.05472 0.06946 0.07229 0.07485 Eigenvalues --- 0.07512 0.07950 0.08547 0.09112 0.09626 Eigenvalues --- 0.09931 0.10343 0.10669 0.11111 0.11813 Eigenvalues --- 0.11870 0.12660 0.14569 0.18616 0.18983 Eigenvalues --- 0.23701 0.25481 0.25772 0.25880 0.28663 Eigenvalues --- 0.29371 0.29890 0.30415 0.31517 0.31911 Eigenvalues --- 0.31929 0.32772 0.33991 0.35269 0.35274 Eigenvalues --- 0.35971 0.36063 0.37696 0.38797 0.39192 Eigenvalues --- 0.41535 0.41584 0.43858 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D69 D82 1 -0.56739 -0.56391 0.17016 -0.16800 0.15604 D64 R18 D29 D1 D66 1 -0.15571 0.12213 -0.11731 0.11597 -0.11330 RFO step: Lambda0=9.520064726D-09 Lambda=-8.46760464D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03189266 RMS(Int)= 0.00058428 Iteration 2 RMS(Cart)= 0.00073286 RMS(Int)= 0.00015810 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00015810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61390 -0.00003 0.00000 -0.00088 -0.00085 2.61305 R2 2.86292 -0.00009 0.00000 -0.00102 -0.00102 2.86189 R3 2.05762 0.00000 0.00000 0.00026 0.00026 2.05788 R4 4.32571 -0.00001 0.00000 0.01544 0.01542 4.34112 R5 2.66690 0.00006 0.00000 0.00097 0.00104 2.66794 R6 2.05421 0.00000 0.00000 0.00001 0.00001 2.05422 R7 2.61291 -0.00009 0.00000 -0.00103 -0.00101 2.61190 R8 2.05433 0.00000 0.00000 0.00001 0.00001 2.05433 R9 2.86225 -0.00007 0.00000 -0.00057 -0.00057 2.86168 R10 2.05790 0.00000 0.00000 -0.00021 -0.00021 2.05769 R11 4.37050 -0.00008 0.00000 -0.01421 -0.01422 4.35628 R12 2.94243 0.00014 0.00000 0.00236 0.00235 2.94478 R13 2.07615 0.00000 0.00000 -0.00073 -0.00073 2.07542 R14 2.07624 -0.00001 0.00000 0.00010 0.00010 2.07633 R15 2.07639 0.00000 0.00000 -0.00020 -0.00020 2.07618 R16 2.07493 -0.00001 0.00000 0.00069 0.00069 2.07561 R17 2.62978 0.00012 0.00000 0.00272 0.00268 2.63247 R18 2.61496 -0.00016 0.00000 -0.00188 -0.00204 2.61292 R19 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R20 2.68380 0.00027 0.00000 0.00432 0.00441 2.68821 R21 2.06640 0.00001 0.00000 0.00025 0.00025 2.06666 R22 2.08726 0.00001 0.00000 0.00015 0.00015 2.08740 R23 2.68493 -0.00033 0.00000 -0.00474 -0.00464 2.68029 R24 2.04386 0.00001 0.00000 -0.00015 -0.00015 2.04372 R25 2.63446 0.00000 0.00000 -0.00152 -0.00156 2.63290 A1 2.09804 0.00002 0.00000 0.00902 0.00874 2.10678 A2 2.07747 -0.00001 0.00000 -0.00149 -0.00146 2.07600 A3 1.70518 0.00000 0.00000 -0.00534 -0.00524 1.69994 A4 2.02560 -0.00001 0.00000 -0.00281 -0.00261 2.02299 A5 1.65636 -0.00002 0.00000 -0.01237 -0.01252 1.64384 A6 1.73017 0.00002 0.00000 0.00691 0.00699 1.73717 A7 2.06703 0.00000 0.00000 0.00163 0.00143 2.06846 A8 2.09869 0.00000 0.00000 -0.00225 -0.00215 2.09653 A9 2.09051 0.00000 0.00000 -0.00039 -0.00029 2.09022 A10 2.07089 -0.00001 0.00000 -0.00160 -0.00180 2.06909 A11 2.08998 0.00001 0.00000 0.00037 0.00047 2.09044 A12 2.09472 0.00000 0.00000 0.00223 0.00233 2.09704 A13 2.11307 0.00002 0.00000 -0.00711 -0.00742 2.10565 A14 2.07656 0.00000 0.00000 0.00105 0.00109 2.07766 A15 1.69052 0.00002 0.00000 0.00796 0.00804 1.69857 A16 2.02245 -0.00002 0.00000 0.00181 0.00202 2.02447 A17 1.63213 -0.00002 0.00000 0.01130 0.01117 1.64330 A18 1.74319 0.00000 0.00000 -0.00912 -0.00904 1.73416 A19 1.96826 0.00000 0.00000 0.00182 0.00093 1.96919 A20 1.92045 -0.00002 0.00000 0.00215 0.00244 1.92288 A21 1.89022 -0.00001 0.00000 -0.00484 -0.00458 1.88564 A22 1.93725 0.00002 0.00000 -0.00065 -0.00042 1.93683 A23 1.90567 0.00002 0.00000 0.00003 0.00032 1.90599 A24 1.83667 -0.00001 0.00000 0.00130 0.00117 1.83784 A25 1.96931 -0.00003 0.00000 0.00017 -0.00072 1.96859 A26 1.88185 0.00000 0.00000 0.00458 0.00484 1.88669 A27 1.92609 -0.00002 0.00000 -0.00444 -0.00415 1.92194 A28 1.90461 0.00004 0.00000 0.00176 0.00206 1.90666 A29 1.93605 0.00002 0.00000 0.00043 0.00065 1.93670 A30 1.84048 -0.00002 0.00000 -0.00245 -0.00258 1.83790 A31 1.79467 -0.00008 0.00000 -0.01467 -0.01446 1.78021 A32 1.86287 0.00004 0.00000 0.00396 0.00359 1.86646 A33 1.53594 0.00000 0.00000 0.00701 0.00716 1.54310 A34 1.90102 0.00001 0.00000 0.00211 0.00214 1.90316 A35 2.03397 0.00002 0.00000 0.00051 0.00054 2.03451 A36 2.22416 -0.00002 0.00000 -0.00175 -0.00181 2.22235 A37 1.84716 -0.00008 0.00000 -0.00200 -0.00213 1.84503 A38 1.91231 -0.00006 0.00000 -0.00277 -0.00280 1.90950 A39 1.91682 0.00016 0.00000 0.00311 0.00313 1.91995 A40 1.87247 -0.00006 0.00000 -0.00048 -0.00046 1.87201 A41 1.93048 -0.00002 0.00000 -0.00094 -0.00094 1.92954 A42 1.91256 0.00005 0.00000 0.00161 0.00158 1.91414 A43 1.91830 -0.00007 0.00000 -0.00052 -0.00049 1.91781 A44 1.87340 0.00000 0.00000 -0.00261 -0.00299 1.87041 A45 1.55686 0.00000 0.00000 -0.01043 -0.01027 1.54659 A46 1.77612 -0.00002 0.00000 0.00985 0.01006 1.78619 A47 2.21782 0.00000 0.00000 0.00230 0.00223 2.22005 A48 1.90164 -0.00002 0.00000 -0.00181 -0.00177 1.89987 A49 2.03084 0.00002 0.00000 0.00230 0.00233 2.03317 A50 1.84614 0.00014 0.00000 0.00279 0.00267 1.84881 D1 0.58937 0.00002 0.00000 -0.00527 -0.00543 0.58394 D2 -2.80009 0.00000 0.00000 -0.00983 -0.00998 -2.81008 D3 -2.99284 0.00002 0.00000 0.00598 0.00594 -2.98689 D4 -0.09912 0.00000 0.00000 0.00142 0.00139 -0.09773 D5 -1.16089 0.00004 0.00000 0.01045 0.01058 -1.15031 D6 1.73283 0.00002 0.00000 0.00589 0.00602 1.73885 D7 -0.60198 0.00001 0.00000 0.05690 0.05690 -0.54509 D8 1.50259 0.00005 0.00000 0.06232 0.06232 1.56491 D9 -2.77880 0.00003 0.00000 0.05963 0.05975 -2.71904 D10 2.96768 0.00002 0.00000 0.04576 0.04568 3.01336 D11 -1.21094 0.00005 0.00000 0.05118 0.05111 -1.15983 D12 0.79087 0.00003 0.00000 0.04849 0.04854 0.83941 D13 1.17583 0.00001 0.00000 0.04494 0.04477 1.22060 D14 -3.00278 0.00005 0.00000 0.05036 0.05019 -2.95259 D15 -1.00098 0.00002 0.00000 0.04767 0.04762 -0.95336 D16 0.96987 0.00001 0.00000 0.03338 0.03338 1.00325 D17 -3.06454 0.00001 0.00000 0.03117 0.03116 -3.03338 D18 -1.02625 0.00003 0.00000 0.03205 0.03206 -0.99419 D19 -1.14917 -0.00001 0.00000 0.02772 0.02790 -1.12127 D20 1.09960 -0.00001 0.00000 0.02551 0.02568 1.12528 D21 3.13789 0.00001 0.00000 0.02639 0.02659 -3.11871 D22 3.08483 0.00000 0.00000 0.03216 0.03220 3.11703 D23 -0.94958 0.00000 0.00000 0.02995 0.02998 -0.91961 D24 1.08871 0.00003 0.00000 0.03082 0.03088 1.11959 D25 0.01170 -0.00001 0.00000 -0.01805 -0.01805 -0.00635 D26 2.90319 -0.00002 0.00000 -0.01328 -0.01328 2.88991 D27 -2.88321 0.00001 0.00000 -0.01323 -0.01325 -2.89646 D28 0.00828 0.00000 0.00000 -0.00847 -0.00848 -0.00020 D29 -0.57140 -0.00001 0.00000 -0.00792 -0.00777 -0.57918 D30 2.98257 -0.00001 0.00000 0.00338 0.00342 2.98599 D31 1.14447 -0.00002 0.00000 0.00898 0.00886 1.15332 D32 2.82099 -0.00001 0.00000 -0.01241 -0.01228 2.80870 D33 0.09178 0.00000 0.00000 -0.00112 -0.00110 0.09068 D34 -1.74633 -0.00001 0.00000 0.00448 0.00435 -1.74198 D35 0.49815 0.00004 0.00000 0.05880 0.05880 0.55696 D36 2.67145 0.00005 0.00000 0.06092 0.06080 2.73225 D37 -1.61281 0.00002 0.00000 0.06094 0.06095 -1.55186 D38 -3.04373 0.00004 0.00000 0.04775 0.04782 -2.99591 D39 -0.87044 0.00005 0.00000 0.04987 0.04982 -0.82062 D40 1.12849 0.00002 0.00000 0.04989 0.04997 1.17846 D41 -1.25029 0.00002 0.00000 0.04358 0.04373 -1.20656 D42 0.92301 0.00003 0.00000 0.04570 0.04573 0.96874 D43 2.92193 0.00000 0.00000 0.04572 0.04588 2.96781 D44 0.97617 0.00001 0.00000 0.03147 0.03145 1.00762 D45 -1.02336 0.00002 0.00000 0.03396 0.03396 -0.98940 D46 3.01436 0.00003 0.00000 0.03254 0.03256 3.04692 D47 3.10341 0.00003 0.00000 0.02743 0.02723 3.13065 D48 1.10389 0.00004 0.00000 0.02992 0.02975 1.13363 D49 -1.14158 0.00005 0.00000 0.02850 0.02834 -1.11324 D50 -1.13711 0.00001 0.00000 0.03041 0.03035 -1.10676 D51 -3.13664 0.00001 0.00000 0.03291 0.03286 -3.10378 D52 0.90108 0.00003 0.00000 0.03148 0.03146 0.93254 D53 0.06783 -0.00003 0.00000 -0.07706 -0.07705 -0.00922 D54 -2.02368 -0.00005 0.00000 -0.08415 -0.08411 -2.10779 D55 2.23919 -0.00006 0.00000 -0.08246 -0.08257 2.15663 D56 -2.09623 -0.00002 0.00000 -0.08075 -0.08064 -2.17687 D57 2.09545 -0.00004 0.00000 -0.08784 -0.08770 2.00775 D58 0.07513 -0.00005 0.00000 -0.08615 -0.08616 -0.01102 D59 2.16996 -0.00003 0.00000 -0.08198 -0.08202 2.08794 D60 0.07845 -0.00005 0.00000 -0.08907 -0.08907 -0.01062 D61 -1.94186 -0.00006 0.00000 -0.08738 -0.08753 -2.02939 D62 -2.17362 0.00000 0.00000 0.01512 0.01538 -2.15824 D63 -0.20195 0.00001 0.00000 0.01354 0.01350 -0.18845 D64 2.46494 0.00003 0.00000 0.01453 0.01451 2.47945 D65 0.03129 -0.00003 0.00000 -0.03917 -0.03917 -0.00788 D66 -1.75883 -0.00003 0.00000 -0.02406 -0.02393 -1.78276 D67 1.94164 -0.00005 0.00000 -0.02989 -0.02982 1.91182 D68 -1.89508 0.00004 0.00000 -0.02516 -0.02524 -1.92031 D69 2.59799 0.00003 0.00000 -0.01005 -0.01000 2.58799 D70 0.01527 0.00001 0.00000 -0.01589 -0.01589 -0.00062 D71 1.78749 -0.00001 0.00000 -0.02728 -0.02740 1.76009 D72 -0.00263 -0.00001 0.00000 -0.01216 -0.01216 -0.01479 D73 -2.58535 -0.00003 0.00000 -0.01800 -0.01805 -2.60339 D74 2.38552 -0.00001 0.00000 -0.00605 -0.00603 2.37949 D75 -1.77388 0.00003 0.00000 -0.00701 -0.00700 -1.78088 D76 0.31051 0.00000 0.00000 -0.00617 -0.00611 0.30441 D77 -0.30110 -0.00002 0.00000 -0.00415 -0.00421 -0.30531 D78 -2.37594 0.00006 0.00000 -0.00144 -0.00146 -2.37740 D79 1.78235 0.00010 0.00000 -0.00098 -0.00099 1.78136 D80 2.15282 0.00002 0.00000 0.01340 0.01313 2.16594 D81 0.17771 0.00003 0.00000 0.01244 0.01248 0.19020 D82 -2.47215 0.00002 0.00000 0.00712 0.00716 -2.46499 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.144167 0.001800 NO RMS Displacement 0.031884 0.001200 NO Predicted change in Energy=-4.822625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108706 -1.365241 0.357230 2 6 0 0.787664 -0.706039 1.529588 3 6 0 0.782640 0.705764 1.529296 4 6 0 1.106172 1.367247 0.359623 5 6 0 2.117058 0.781762 -0.603981 6 6 0 2.113612 -0.776527 -0.610828 7 1 0 0.974435 -2.444687 0.305776 8 1 0 0.323246 -1.247113 2.350093 9 1 0 0.314254 1.244099 2.349423 10 1 0 0.964191 2.445476 0.305513 11 1 0 1.951895 1.179659 -1.614222 12 1 0 3.111301 -1.142073 -0.331430 13 1 0 1.935540 -1.164681 -1.622774 14 1 0 3.113611 1.139712 -0.310724 15 6 0 -0.716617 0.686570 -0.876607 16 8 0 -1.779592 1.145580 -0.102036 17 6 0 -2.578585 0.001096 0.172539 18 6 0 -0.715906 -0.696098 -0.867627 19 1 0 -0.381883 1.337285 -1.672622 20 1 0 -2.878238 0.010954 1.224266 21 1 0 -3.467023 -0.005825 -0.483802 22 1 0 -0.391607 -1.354959 -1.661572 23 8 0 -1.779311 -1.141828 -0.085514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382764 0.000000 3 C 2.401899 1.411812 0.000000 4 C 2.732490 2.401828 1.382160 0.000000 5 C 2.559360 2.921123 2.517402 1.514336 0.000000 6 C 1.514449 2.518826 2.923833 2.559780 1.558308 7 H 1.088982 2.134361 3.385134 3.814590 3.541641 8 H 2.145322 1.087048 2.167598 3.377843 4.007574 9 H 3.377667 2.167783 1.087105 2.145134 3.490909 10 H 3.813806 3.385494 2.134760 1.088882 2.219059 11 H 3.327777 3.846405 3.387245 2.155574 1.098265 12 H 2.129423 3.008787 3.507059 3.285541 2.182646 13 H 2.155063 3.386054 3.842303 3.320905 2.204435 14 H 3.277285 3.493362 3.001235 2.128603 1.098747 15 C 3.010662 3.161012 2.834874 2.305243 2.848350 16 O 3.854531 3.561108 3.069155 2.930853 3.945654 17 C 3.936636 3.697736 3.692584 3.934311 4.823016 18 C 2.297224 2.829746 3.155328 3.013885 3.206129 19 H 3.694022 3.974564 3.465142 2.518973 2.774041 20 H 4.305971 3.747818 3.738694 4.296820 5.374906 21 H 4.846921 4.758824 4.755897 4.848794 5.640629 22 H 2.515275 3.463421 3.975811 3.706612 3.460849 23 O 2.930287 3.063957 3.547507 3.849626 4.376151 6 7 8 9 10 6 C 0.000000 7 H 2.218253 0.000000 8 H 3.491979 2.457125 0.000000 9 H 4.010449 4.268427 2.491228 0.000000 10 H 3.541489 4.890174 4.269231 2.458311 0.000000 11 H 2.204453 4.216361 4.925191 4.289113 2.502645 12 H 1.098668 2.582447 3.869735 4.550193 4.229217 13 H 1.098367 2.506281 4.288352 4.920278 4.206548 14 H 2.182208 4.219486 4.534647 3.863117 2.589358 15 C 3.197105 3.749994 3.902824 3.432318 2.704861 16 O 4.371544 4.543235 4.019930 3.225453 3.063359 17 C 4.820277 4.315502 3.836716 3.827845 4.306267 18 C 2.842285 2.700313 3.425957 3.895511 3.750796 19 H 3.438473 4.478500 4.833069 4.082907 2.636858 20 H 5.376455 4.660138 3.619353 3.602587 4.640611 21 H 5.635034 5.128161 4.892637 4.887487 5.125188 22 H 2.777547 2.631356 4.076286 4.831296 4.488977 23 O 3.945155 3.071427 3.219319 4.000573 4.533041 11 12 13 14 15 11 H 0.000000 12 H 2.894860 0.000000 13 H 2.344413 1.746566 0.000000 14 H 1.746507 2.281880 2.901647 0.000000 15 C 2.812146 4.277161 3.319312 3.898231 0.000000 16 O 4.026395 5.404332 4.631647 4.897654 1.393042 17 C 5.010665 5.825428 4.995949 5.825039 2.244439 18 C 3.345598 3.890233 2.796424 4.283169 1.382696 19 H 2.339823 4.488690 3.410684 3.756631 1.081257 20 H 5.723030 6.294779 5.714912 6.287492 3.089132 21 H 5.661086 6.677471 5.641622 6.681838 2.863292 22 H 3.452322 3.752994 2.335235 4.509404 2.211253 23 O 4.652757 4.896791 4.020424 5.403410 2.257917 16 17 18 19 20 16 O 0.000000 17 C 1.422542 0.000000 18 C 2.260383 2.244459 0.000000 19 H 2.111180 3.164730 2.212291 0.000000 20 H 2.062396 1.093627 3.090570 4.047580 0.000000 21 H 2.078197 1.104606 2.862245 3.568659 1.806778 22 H 3.257506 3.160019 1.081488 2.692284 4.046865 23 O 2.287468 1.418346 1.393272 3.258484 2.062055 21 22 23 21 H 0.000000 22 H 3.558861 0.000000 23 O 2.073044 2.110712 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103311 -1.366849 0.280323 2 6 0 0.816208 -0.712279 1.464024 3 6 0 0.811498 0.699515 1.469485 4 6 0 1.101468 1.365608 0.293643 5 6 0 2.084140 0.783847 -0.700904 6 6 0 2.080144 -0.774402 -0.713840 7 1 0 0.967372 -2.446067 0.228456 8 1 0 0.375413 -1.256560 2.295368 9 1 0 0.366973 1.234636 2.304853 10 1 0 0.958237 2.444060 0.247916 11 1 0 1.890133 1.185778 -1.704397 12 1 0 3.085360 -1.141170 -0.464655 13 1 0 1.873006 -1.158509 -1.721791 14 1 0 3.088783 1.140514 -0.434959 15 6 0 -0.756215 0.690060 -0.892441 16 8 0 -1.796411 1.146106 -0.085854 17 6 0 -2.587452 0.000629 0.206997 18 6 0 -0.755561 -0.692632 -0.888978 19 1 0 -0.444324 1.343899 -1.695146 20 1 0 -2.856786 0.006338 1.266924 21 1 0 -3.494368 -0.003579 -0.423589 22 1 0 -0.454339 -1.348366 -1.694518 23 8 0 -1.796176 -1.141350 -0.078435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533534 0.9993849 0.9278067 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 649.1971515964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009551 0.000017 -0.002410 Ang= -1.13 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) = -500.490575977 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223914 -0.000230748 0.000284100 2 6 -0.000160127 0.000194687 -0.000030176 3 6 0.000074941 -0.000206941 0.000181322 4 6 0.000095074 0.000160851 -0.000126645 5 6 0.000104677 -0.000236586 -0.000094066 6 6 -0.000072431 0.000312570 -0.000158269 7 1 -0.000034921 0.000001173 -0.000052453 8 1 -0.000010890 0.000006986 0.000003190 9 1 -0.000054474 -0.000033558 -0.000024234 10 1 0.000068893 0.000019744 0.000046634 11 1 -0.000010470 -0.000072688 -0.000038181 12 1 0.000019100 0.000100897 0.000049910 13 1 0.000036808 0.000029287 -0.000040975 14 1 0.000030738 -0.000066903 0.000032082 15 6 -0.000003904 0.000539896 0.000376559 16 8 -0.000474731 -0.000827787 -0.000428957 17 6 0.000109039 0.001259683 0.000224657 18 6 -0.000335499 -0.000093858 -0.000061029 19 1 -0.000215733 0.000053591 -0.000045207 20 1 0.000003790 -0.000163395 -0.000032827 21 1 0.000106329 0.000355611 -0.000088466 22 1 0.000027246 -0.000052006 0.000078439 23 8 0.000472632 -0.001050507 -0.000055410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259683 RMS 0.000282268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882769 RMS 0.000133257 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00064 0.00213 0.00481 0.00549 Eigenvalues --- 0.01343 0.01464 0.01499 0.01626 0.02312 Eigenvalues --- 0.02428 0.02544 0.02872 0.03167 0.03554 Eigenvalues --- 0.03650 0.04084 0.04361 0.04704 0.05158 Eigenvalues --- 0.05202 0.05468 0.06920 0.07234 0.07483 Eigenvalues --- 0.07514 0.07958 0.08548 0.09120 0.09619 Eigenvalues --- 0.10060 0.10371 0.10670 0.11188 0.11813 Eigenvalues --- 0.11871 0.12672 0.14573 0.18641 0.18981 Eigenvalues --- 0.23907 0.25485 0.25807 0.25892 0.28668 Eigenvalues --- 0.29416 0.29892 0.30416 0.31518 0.31915 Eigenvalues --- 0.31945 0.32776 0.33999 0.35269 0.35274 Eigenvalues --- 0.35972 0.36064 0.37701 0.38798 0.39193 Eigenvalues --- 0.41540 0.41603 0.43861 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 0.56799 0.56255 -0.17458 0.16630 0.15584 D82 R18 D29 D71 D1 1 -0.14938 -0.12221 0.11797 -0.11657 -0.11471 RFO step: Lambda0=2.510225014D-07 Lambda=-2.18825482D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00515649 RMS(Int)= 0.00001696 Iteration 2 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00004 0.00000 0.00012 0.00011 2.61316 R2 2.86189 0.00019 0.00000 0.00040 0.00040 2.86230 R3 2.05788 0.00001 0.00000 -0.00010 -0.00010 2.05778 R4 4.34112 0.00011 0.00000 0.00538 0.00538 4.34650 R5 2.66794 -0.00013 0.00000 -0.00069 -0.00069 2.66725 R6 2.05422 0.00000 0.00000 0.00005 0.00005 2.05427 R7 2.61190 0.00020 0.00000 0.00109 0.00109 2.61300 R8 2.05433 -0.00001 0.00000 -0.00003 -0.00003 2.05430 R9 2.86168 0.00014 0.00000 0.00052 0.00052 2.86220 R10 2.05769 0.00001 0.00000 0.00007 0.00007 2.05776 R11 4.35628 0.00015 0.00000 -0.00549 -0.00549 4.35079 R12 2.94478 -0.00029 0.00000 -0.00125 -0.00125 2.94353 R13 2.07542 0.00001 0.00000 0.00010 0.00010 2.07552 R14 2.07633 0.00002 0.00000 -0.00002 -0.00002 2.07631 R15 2.07618 0.00000 0.00000 0.00009 0.00009 2.07627 R16 2.07561 0.00002 0.00000 -0.00008 -0.00008 2.07554 R17 2.63247 -0.00035 0.00000 -0.00046 -0.00046 2.63201 R18 2.61292 0.00036 0.00000 0.00133 0.00133 2.61425 R19 2.04328 0.00000 0.00000 0.00022 0.00022 2.04350 R20 2.68821 -0.00081 0.00000 -0.00417 -0.00417 2.68405 R21 2.06666 -0.00004 0.00000 -0.00007 -0.00007 2.06658 R22 2.08740 -0.00003 0.00000 -0.00019 -0.00019 2.08722 R23 2.68029 0.00088 0.00000 0.00456 0.00456 2.68485 R24 2.04372 -0.00002 0.00000 -0.00014 -0.00014 2.04358 R25 2.63290 -0.00003 0.00000 -0.00062 -0.00062 2.63228 A1 2.10678 -0.00003 0.00000 -0.00082 -0.00083 2.10596 A2 2.07600 0.00003 0.00000 0.00093 0.00092 2.07692 A3 1.69994 -0.00003 0.00000 -0.00090 -0.00089 1.69905 A4 2.02299 0.00002 0.00000 0.00057 0.00057 2.02356 A5 1.64384 0.00002 0.00000 0.00026 0.00026 1.64410 A6 1.73717 -0.00003 0.00000 -0.00101 -0.00100 1.73617 A7 2.06846 0.00001 0.00000 0.00038 0.00037 2.06883 A8 2.09653 0.00001 0.00000 0.00016 0.00016 2.09669 A9 2.09022 0.00000 0.00000 0.00003 0.00003 2.09025 A10 2.06909 0.00003 0.00000 -0.00003 -0.00003 2.06905 A11 2.09044 -0.00003 0.00000 -0.00022 -0.00022 2.09022 A12 2.09704 0.00000 0.00000 -0.00039 -0.00039 2.09666 A13 2.10565 -0.00004 0.00000 0.00043 0.00043 2.10608 A14 2.07766 0.00001 0.00000 -0.00057 -0.00057 2.07709 A15 1.69857 -0.00004 0.00000 -0.00021 -0.00021 1.69836 A16 2.02447 0.00003 0.00000 -0.00063 -0.00063 2.02384 A17 1.64330 0.00007 0.00000 0.00013 0.00013 1.64342 A18 1.73416 0.00000 0.00000 0.00202 0.00203 1.73618 A19 1.96919 0.00000 0.00000 0.00002 0.00000 1.96920 A20 1.92288 0.00004 0.00000 -0.00009 -0.00008 1.92280 A21 1.88564 0.00002 0.00000 0.00032 0.00033 1.88596 A22 1.93683 -0.00003 0.00000 -0.00016 -0.00016 1.93667 A23 1.90599 -0.00006 0.00000 -0.00046 -0.00045 1.90554 A24 1.83784 0.00003 0.00000 0.00040 0.00040 1.83824 A25 1.96859 0.00009 0.00000 0.00061 0.00060 1.96919 A26 1.88669 -0.00001 0.00000 -0.00073 -0.00072 1.88596 A27 1.92194 0.00002 0.00000 0.00079 0.00079 1.92273 A28 1.90666 -0.00009 0.00000 -0.00106 -0.00105 1.90561 A29 1.93670 -0.00005 0.00000 -0.00007 -0.00007 1.93663 A30 1.83790 0.00003 0.00000 0.00040 0.00039 1.83830 A31 1.78021 0.00015 0.00000 0.00487 0.00488 1.78509 A32 1.86646 -0.00008 0.00000 0.00146 0.00145 1.86791 A33 1.54310 0.00005 0.00000 0.00223 0.00224 1.54534 A34 1.90316 -0.00002 0.00000 -0.00150 -0.00151 1.90165 A35 2.03451 -0.00006 0.00000 -0.00187 -0.00188 2.03263 A36 2.22235 0.00002 0.00000 -0.00100 -0.00101 2.22134 A37 1.84503 0.00022 0.00000 0.00258 0.00258 1.84761 A38 1.90950 0.00014 0.00000 0.00298 0.00298 1.91248 A39 1.91995 -0.00043 0.00000 -0.00224 -0.00223 1.91772 A40 1.87201 0.00018 0.00000 0.00067 0.00066 1.87267 A41 1.92954 0.00007 0.00000 0.00047 0.00048 1.93002 A42 1.91414 -0.00016 0.00000 -0.00201 -0.00201 1.91213 A43 1.91781 0.00020 0.00000 0.00013 0.00014 1.91795 A44 1.87041 -0.00001 0.00000 -0.00157 -0.00158 1.86883 A45 1.54659 -0.00001 0.00000 -0.00040 -0.00039 1.54620 A46 1.78619 0.00001 0.00000 -0.00074 -0.00073 1.78545 A47 2.22005 -0.00001 0.00000 0.00052 0.00052 2.22057 A48 1.89987 0.00007 0.00000 0.00166 0.00167 1.90153 A49 2.03317 -0.00006 0.00000 -0.00082 -0.00083 2.03234 A50 1.84881 -0.00042 0.00000 -0.00143 -0.00144 1.84737 D1 0.58394 -0.00009 0.00000 -0.00242 -0.00243 0.58152 D2 -2.81008 -0.00004 0.00000 0.00007 0.00007 -2.81001 D3 -2.98689 -0.00004 0.00000 -0.00052 -0.00052 -2.98742 D4 -0.09773 0.00001 0.00000 0.00197 0.00197 -0.09575 D5 -1.15031 -0.00008 0.00000 -0.00199 -0.00198 -1.15230 D6 1.73885 -0.00003 0.00000 0.00051 0.00051 1.73936 D7 -0.54509 0.00005 0.00000 -0.00549 -0.00549 -0.55058 D8 1.56491 -0.00002 0.00000 -0.00693 -0.00693 1.55798 D9 -2.71904 0.00003 0.00000 -0.00645 -0.00644 -2.72548 D10 3.01336 0.00000 0.00000 -0.00743 -0.00744 3.00593 D11 -1.15983 -0.00007 0.00000 -0.00887 -0.00887 -1.16870 D12 0.83941 -0.00002 0.00000 -0.00839 -0.00839 0.83102 D13 1.22060 0.00002 0.00000 -0.00654 -0.00654 1.21406 D14 -2.95259 -0.00005 0.00000 -0.00798 -0.00798 -2.96057 D15 -0.95336 0.00000 0.00000 -0.00750 -0.00750 -0.96085 D16 1.00325 0.00002 0.00000 -0.00625 -0.00624 0.99701 D17 -3.03338 0.00000 0.00000 -0.00618 -0.00618 -3.03956 D18 -0.99419 -0.00006 0.00000 -0.00718 -0.00718 -1.00136 D19 -1.12127 0.00005 0.00000 -0.00531 -0.00530 -1.12657 D20 1.12528 0.00004 0.00000 -0.00524 -0.00523 1.12005 D21 -3.11871 -0.00002 0.00000 -0.00624 -0.00623 -3.12494 D22 3.11703 0.00004 0.00000 -0.00578 -0.00578 3.11125 D23 -0.91961 0.00002 0.00000 -0.00571 -0.00571 -0.92531 D24 1.11959 -0.00004 0.00000 -0.00671 -0.00671 1.11288 D25 -0.00635 0.00003 0.00000 0.00561 0.00561 -0.00075 D26 2.88991 0.00003 0.00000 0.00267 0.00267 2.89257 D27 -2.89646 -0.00002 0.00000 0.00310 0.00310 -2.89335 D28 -0.00020 -0.00002 0.00000 0.00016 0.00016 -0.00003 D29 -0.57918 0.00001 0.00000 -0.00131 -0.00131 -0.58048 D30 2.98599 0.00003 0.00000 0.00091 0.00091 2.98690 D31 1.15332 0.00006 0.00000 -0.00118 -0.00119 1.15214 D32 2.80870 0.00002 0.00000 0.00162 0.00162 2.81032 D33 0.09068 0.00004 0.00000 0.00384 0.00384 0.09452 D34 -1.74198 0.00006 0.00000 0.00174 0.00174 -1.74024 D35 0.55696 -0.00003 0.00000 -0.00650 -0.00650 0.55045 D36 2.73225 -0.00004 0.00000 -0.00677 -0.00677 2.72548 D37 -1.55186 0.00003 0.00000 -0.00616 -0.00616 -1.55802 D38 -2.99591 -0.00005 0.00000 -0.00865 -0.00865 -3.00457 D39 -0.82062 -0.00006 0.00000 -0.00892 -0.00892 -0.82954 D40 1.17846 0.00001 0.00000 -0.00831 -0.00831 1.17015 D41 -1.20656 -0.00002 0.00000 -0.00642 -0.00642 -1.21297 D42 0.96874 -0.00002 0.00000 -0.00669 -0.00669 0.96205 D43 2.96781 0.00005 0.00000 -0.00608 -0.00607 2.96174 D44 1.00762 0.00000 0.00000 -0.00543 -0.00543 1.00218 D45 -0.98940 -0.00001 0.00000 -0.00641 -0.00641 -0.99581 D46 3.04692 -0.00004 0.00000 -0.00647 -0.00647 3.04045 D47 3.13065 -0.00004 0.00000 -0.00500 -0.00501 3.12564 D48 1.13363 -0.00005 0.00000 -0.00598 -0.00599 1.12764 D49 -1.11324 -0.00007 0.00000 -0.00604 -0.00605 -1.11928 D50 -1.10676 0.00001 0.00000 -0.00529 -0.00529 -1.11205 D51 -3.10378 0.00000 0.00000 -0.00626 -0.00627 -3.11004 D52 0.93254 -0.00003 0.00000 -0.00633 -0.00632 0.92621 D53 -0.00922 -0.00002 0.00000 0.00908 0.00908 -0.00015 D54 -2.10779 0.00001 0.00000 0.01033 0.01033 -2.09746 D55 2.15663 0.00005 0.00000 0.01052 0.01052 2.16714 D56 -2.17687 -0.00005 0.00000 0.00930 0.00931 -2.16757 D57 2.00775 -0.00002 0.00000 0.01056 0.01056 2.01830 D58 -0.01102 0.00002 0.00000 0.01074 0.01074 -0.00028 D59 2.08794 -0.00003 0.00000 0.00918 0.00918 2.09712 D60 -0.01062 -0.00001 0.00000 0.01043 0.01043 -0.00019 D61 -2.02939 0.00003 0.00000 0.01062 0.01062 -2.01877 D62 -2.15824 0.00004 0.00000 -0.00106 -0.00105 -2.15929 D63 -0.18845 0.00002 0.00000 0.00227 0.00227 -0.18618 D64 2.47945 -0.00008 0.00000 -0.00567 -0.00566 2.47379 D65 -0.00788 0.00003 0.00000 0.00725 0.00725 -0.00062 D66 -1.78276 0.00006 0.00000 0.00886 0.00886 -1.77389 D67 1.91182 0.00007 0.00000 0.00641 0.00641 1.91823 D68 -1.92031 -0.00009 0.00000 0.00164 0.00164 -1.91867 D69 2.58799 -0.00007 0.00000 0.00324 0.00325 2.59124 D70 -0.00062 -0.00006 0.00000 0.00079 0.00080 0.00018 D71 1.76009 0.00004 0.00000 0.01101 0.01100 1.77110 D72 -0.01479 0.00007 0.00000 0.01261 0.01261 -0.00217 D73 -2.60339 0.00008 0.00000 0.01016 0.01016 -2.59323 D74 2.37949 -0.00003 0.00000 -0.00519 -0.00519 2.37430 D75 -1.78088 -0.00013 0.00000 -0.00411 -0.00411 -1.78499 D76 0.30441 -0.00002 0.00000 -0.00481 -0.00481 0.29960 D77 -0.30531 0.00007 0.00000 0.00584 0.00584 -0.29947 D78 -2.37740 -0.00012 0.00000 0.00300 0.00300 -2.37440 D79 1.78136 -0.00023 0.00000 0.00362 0.00362 1.78497 D80 2.16594 -0.00006 0.00000 -0.00585 -0.00585 2.16009 D81 0.19020 -0.00008 0.00000 -0.00438 -0.00437 0.18582 D82 -2.46499 -0.00009 0.00000 -0.00690 -0.00690 -2.47189 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.020670 0.001800 NO RMS Displacement 0.005157 0.001200 NO Predicted change in Energy=-1.085438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107824 -1.365757 0.358480 2 6 0 0.785172 -0.705006 1.529595 3 6 0 0.784671 0.706441 1.529248 4 6 0 1.107669 1.367073 0.358265 5 6 0 2.115724 0.779494 -0.607459 6 6 0 2.115753 -0.778153 -0.607441 7 1 0 0.970964 -2.444788 0.306232 8 1 0 0.318433 -1.244598 2.349793 9 1 0 0.317509 1.246087 2.349187 10 1 0 0.969618 2.445907 0.305283 11 1 0 1.944892 1.172421 -1.618757 12 1 0 3.113005 -1.139163 -0.320492 13 1 0 1.944649 -1.171072 -1.618708 14 1 0 3.112948 1.140480 -0.320316 15 6 0 -0.716723 0.690591 -0.872477 16 8 0 -1.781467 1.143202 -0.097007 17 6 0 -2.578848 -0.000749 0.173023 18 6 0 -0.715862 -0.692809 -0.871006 19 1 0 -0.387813 1.344849 -1.668171 20 1 0 -2.876298 0.000029 1.225381 21 1 0 -3.468262 -0.001643 -0.481865 22 1 0 -0.387660 -1.347713 -1.666523 23 8 0 -1.780336 -1.144990 -0.094657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382825 0.000000 3 C 2.401902 1.411447 0.000000 4 C 2.732830 2.401984 1.382738 0.000000 5 C 2.559493 2.922517 2.518444 1.514612 0.000000 6 C 1.514663 2.518476 2.922541 2.559457 1.557647 7 H 1.088930 2.134942 3.385369 3.814667 3.541370 8 H 2.145494 1.087075 2.167309 3.377855 4.009058 9 H 3.377757 2.167304 1.087087 2.145405 3.491854 10 H 3.814539 3.385441 2.134956 1.088920 2.218916 11 H 3.324530 3.844711 3.387209 2.155794 1.098316 12 H 2.129107 3.005015 3.499847 3.280747 2.181321 13 H 2.155795 3.387243 3.844507 3.324326 2.203769 14 H 3.280626 3.499503 3.005021 2.129075 1.098734 15 C 3.012108 3.158058 2.832441 2.302338 2.846207 16 O 3.853614 3.556591 3.069288 2.933343 3.947270 17 C 3.935631 3.694982 3.694959 3.936453 4.822545 18 C 2.300070 2.831278 3.157645 3.013219 3.202344 19 H 3.700220 3.975362 3.464935 2.518612 2.777127 20 H 4.300014 3.741121 3.740862 4.300313 5.374677 21 H 4.848458 4.757351 4.757457 4.849572 5.639756 22 H 2.517426 3.464646 3.975784 3.702140 3.451602 23 O 2.931814 3.068160 3.555857 3.854370 4.375601 6 7 8 9 10 6 C 0.000000 7 H 2.218786 0.000000 8 H 3.491872 2.458129 0.000000 9 H 4.009100 4.268868 2.490686 0.000000 10 H 3.541363 4.890695 4.268945 2.458121 0.000000 11 H 2.203791 4.211688 4.923083 4.289334 2.504966 12 H 1.098716 2.585687 3.866675 4.542180 4.223556 13 H 1.098327 2.505156 4.289404 4.922848 4.211290 14 H 2.181282 4.223127 4.541739 3.866766 2.586383 15 C 3.201621 3.750766 3.898658 3.428897 2.704070 16 O 4.374983 4.540060 4.012231 3.224927 3.070398 17 C 4.822112 4.311871 3.831413 3.831341 4.312218 18 C 2.845135 2.701981 3.427504 3.898310 3.751804 19 H 3.449657 4.483959 4.831983 4.080000 2.636184 20 H 5.374513 4.650096 3.608283 3.607770 4.649728 21 H 5.639146 5.128039 4.888996 4.889146 5.128828 22 H 2.777252 2.634615 4.079215 4.832286 4.485729 23 O 3.946774 3.069175 3.223366 4.011306 4.540565 11 12 13 14 15 11 H 0.000000 12 H 2.897136 0.000000 13 H 2.343493 1.746836 0.000000 14 H 1.746804 2.279642 2.897242 0.000000 15 C 2.805938 4.280128 3.332499 3.895338 0.000000 16 O 4.025211 5.405089 4.642777 4.899507 1.392800 17 C 5.005100 5.825524 5.004196 5.826004 2.244667 18 C 3.334340 3.893907 2.804659 4.280653 1.383401 19 H 2.339591 4.499142 3.431135 3.756835 1.081371 20 H 5.719047 6.289613 5.718554 6.289743 3.088956 21 H 5.654483 6.680798 5.653281 6.681531 2.864041 22 H 3.434262 3.756321 2.339478 4.500848 2.212119 23 O 4.644415 4.898552 4.024789 5.405415 2.259565 16 17 18 19 20 16 O 0.000000 17 C 1.420336 0.000000 18 C 2.259541 2.244919 0.000000 19 H 2.109855 3.162477 2.212495 0.000000 20 H 2.062573 1.093588 3.089070 4.046448 0.000000 21 H 2.074623 1.104507 2.864411 3.565042 1.806962 22 H 3.257412 3.162205 1.081417 2.692562 4.046336 23 O 2.288193 1.420761 1.392943 3.257969 2.062693 21 22 23 21 H 0.000000 22 H 3.564467 0.000000 23 O 2.075155 2.109835 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102327 -1.366375 0.286528 2 6 0 0.814026 -0.705948 1.466750 3 6 0 0.814263 0.705499 1.466989 4 6 0 1.103616 1.366455 0.287423 5 6 0 2.083012 0.778757 -0.707286 6 6 0 2.082216 -0.778890 -0.707898 7 1 0 0.963442 -2.445313 0.237823 8 1 0 0.370913 -1.245642 2.299884 9 1 0 0.371293 1.245044 2.300312 10 1 0 0.964663 2.445381 0.238890 11 1 0 1.883216 1.172197 -1.713061 12 1 0 3.087156 -1.140536 -0.450052 13 1 0 1.881732 -1.171296 -1.713952 14 1 0 3.088313 1.139106 -0.448953 15 6 0 -0.755961 0.691434 -0.890323 16 8 0 -1.797595 1.144272 -0.084205 17 6 0 -2.587441 0.000621 0.208307 18 6 0 -0.755791 -0.691966 -0.889437 19 1 0 -0.449850 1.345855 -1.694931 20 1 0 -2.854336 0.001113 1.268827 21 1 0 -3.495421 0.000463 -0.420588 22 1 0 -0.451078 -1.346707 -1.694376 23 8 0 -1.797610 -1.143921 -0.082813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531986 0.9988972 0.9273288 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 649.1182902875 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001458 -0.000030 0.000128 Ang= 0.17 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) = -500.490586377 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000025033 0.000003498 0.000027052 2 6 -0.000013908 -0.000006735 -0.000023605 3 6 -0.000000598 0.000013401 -0.000010451 4 6 -0.000019254 -0.000019045 -0.000003568 5 6 0.000007788 0.000009663 0.000006855 6 6 -0.000008744 -0.000006789 -0.000002782 7 1 -0.000006557 0.000000603 0.000000785 8 1 0.000001622 -0.000000283 0.000000694 9 1 0.000000446 -0.000001093 -0.000000545 10 1 0.000010666 0.000001235 0.000006536 11 1 -0.000001207 0.000001781 -0.000001041 12 1 -0.000001704 -0.000002739 -0.000002944 13 1 0.000002144 -0.000003661 0.000001220 14 1 -0.000003434 0.000005290 -0.000004633 15 6 -0.000021476 -0.000041685 0.000043569 16 8 0.000101632 0.000112993 0.000024093 17 6 0.000018449 -0.000155369 -0.000061784 18 6 -0.000066534 0.000012921 -0.000024578 19 1 -0.000019804 -0.000006359 -0.000009540 20 1 0.000009260 0.000009766 0.000000576 21 1 -0.000014913 -0.000029394 0.000011257 22 1 0.000015481 -0.000000437 0.000005117 23 8 -0.000014391 0.000102438 0.000017719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155369 RMS 0.000033689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109786 RMS 0.000015476 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03852 0.00042 0.00281 0.00422 0.00556 Eigenvalues --- 0.01343 0.01466 0.01498 0.01626 0.02315 Eigenvalues --- 0.02424 0.02544 0.02853 0.03162 0.03548 Eigenvalues --- 0.03646 0.04084 0.04360 0.04700 0.05147 Eigenvalues --- 0.05203 0.05469 0.06783 0.07232 0.07470 Eigenvalues --- 0.07513 0.07959 0.08547 0.09100 0.09611 Eigenvalues --- 0.10146 0.10391 0.10671 0.11224 0.11814 Eigenvalues --- 0.11871 0.12674 0.14573 0.18646 0.18975 Eigenvalues --- 0.24014 0.25486 0.25834 0.25892 0.28665 Eigenvalues --- 0.29435 0.29892 0.30416 0.31518 0.31913 Eigenvalues --- 0.31937 0.32784 0.34006 0.35269 0.35274 Eigenvalues --- 0.35972 0.36064 0.37765 0.38797 0.39213 Eigenvalues --- 0.41541 0.41593 0.43857 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 -0.56858 -0.56198 0.17411 -0.16712 -0.15543 D82 R18 D29 D71 D1 1 0.14983 0.12200 -0.11774 0.11670 0.11416 RFO step: Lambda0=1.862676024D-09 Lambda=-4.51351967D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144642 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61316 -0.00002 0.00000 -0.00012 -0.00012 2.61304 R2 2.86230 -0.00001 0.00000 -0.00007 -0.00007 2.86223 R3 2.05778 0.00000 0.00000 -0.00002 -0.00002 2.05776 R4 4.34650 0.00000 0.00000 0.00149 0.00149 4.34800 R5 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66724 R6 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R7 2.61300 -0.00002 0.00000 0.00004 0.00004 2.61303 R8 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05428 R9 2.86220 0.00000 0.00000 0.00005 0.00005 2.86225 R10 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R11 4.35079 -0.00001 0.00000 -0.00182 -0.00182 4.34897 R12 2.94353 0.00001 0.00000 0.00001 0.00001 2.94354 R13 2.07552 0.00000 0.00000 0.00004 0.00004 2.07556 R14 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07628 R15 2.07627 0.00000 0.00000 0.00002 0.00002 2.07630 R16 2.07554 0.00000 0.00000 -0.00004 -0.00004 2.07550 R17 2.63201 -0.00003 0.00000 0.00012 0.00012 2.63213 R18 2.61425 -0.00002 0.00000 -0.00007 -0.00007 2.61417 R19 2.04350 0.00000 0.00000 0.00005 0.00005 2.04355 R20 2.68405 0.00009 0.00000 0.00062 0.00062 2.68467 R21 2.06658 0.00000 0.00000 -0.00001 -0.00001 2.06657 R22 2.08722 0.00001 0.00000 0.00003 0.00003 2.08724 R23 2.68485 -0.00011 0.00000 -0.00069 -0.00069 2.68416 R24 2.04358 0.00000 0.00000 -0.00004 -0.00004 2.04355 R25 2.63228 -0.00005 0.00000 -0.00020 -0.00020 2.63208 A1 2.10596 0.00000 0.00000 -0.00020 -0.00020 2.10575 A2 2.07692 0.00000 0.00000 0.00006 0.00006 2.07698 A3 1.69905 -0.00001 0.00000 -0.00030 -0.00030 1.69875 A4 2.02356 0.00000 0.00000 0.00027 0.00027 2.02383 A5 1.64410 0.00001 0.00000 0.00027 0.00027 1.64437 A6 1.73617 0.00000 0.00000 -0.00029 -0.00029 1.73588 A7 2.06883 0.00000 0.00000 0.00006 0.00006 2.06889 A8 2.09669 0.00000 0.00000 0.00007 0.00007 2.09676 A9 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.06905 0.00000 0.00000 -0.00007 -0.00007 2.06898 A11 2.09022 0.00000 0.00000 0.00003 0.00003 2.09025 A12 2.09666 0.00000 0.00000 -0.00003 -0.00003 2.09663 A13 2.10608 0.00000 0.00000 0.00024 0.00024 2.10632 A14 2.07709 0.00000 0.00000 -0.00015 -0.00015 2.07694 A15 1.69836 -0.00001 0.00000 -0.00001 -0.00001 1.69835 A16 2.02384 0.00000 0.00000 -0.00026 -0.00026 2.02358 A17 1.64342 0.00001 0.00000 0.00004 0.00004 1.64347 A18 1.73618 0.00000 0.00000 0.00039 0.00039 1.73657 A19 1.96920 0.00000 0.00000 -0.00003 -0.00003 1.96917 A20 1.92280 0.00000 0.00000 -0.00018 -0.00018 1.92262 A21 1.88596 0.00000 0.00000 0.00016 0.00016 1.88612 A22 1.93667 0.00000 0.00000 0.00002 0.00002 1.93669 A23 1.90554 0.00000 0.00000 0.00009 0.00009 1.90563 A24 1.83824 0.00000 0.00000 -0.00006 -0.00006 1.83818 A25 1.96919 0.00000 0.00000 0.00000 -0.00001 1.96918 A26 1.88596 0.00000 0.00000 -0.00017 -0.00017 1.88579 A27 1.92273 0.00000 0.00000 0.00017 0.00017 1.92290 A28 1.90561 0.00000 0.00000 -0.00005 -0.00005 1.90556 A29 1.93663 0.00000 0.00000 0.00003 0.00003 1.93666 A30 1.83830 0.00000 0.00000 0.00003 0.00003 1.83832 A31 1.78509 -0.00002 0.00000 0.00033 0.00033 1.78542 A32 1.86791 0.00000 0.00000 0.00034 0.00034 1.86825 A33 1.54534 0.00001 0.00000 0.00030 0.00030 1.54564 A34 1.90165 0.00002 0.00000 -0.00005 -0.00005 1.90160 A35 2.03263 0.00000 0.00000 -0.00009 -0.00009 2.03254 A36 2.22134 -0.00001 0.00000 -0.00038 -0.00039 2.22095 A37 1.84761 -0.00006 0.00000 -0.00038 -0.00038 1.84723 A38 1.91248 -0.00002 0.00000 -0.00043 -0.00043 1.91205 A39 1.91772 0.00004 0.00000 0.00036 0.00036 1.91808 A40 1.87267 0.00001 0.00000 -0.00001 -0.00001 1.87266 A41 1.93002 0.00000 0.00000 -0.00006 -0.00006 1.92996 A42 1.91213 0.00000 0.00000 0.00017 0.00017 1.91230 A43 1.91795 -0.00002 0.00000 -0.00004 -0.00004 1.91791 A44 1.86883 0.00000 0.00000 -0.00032 -0.00032 1.86850 A45 1.54620 0.00000 0.00000 -0.00003 -0.00003 1.54617 A46 1.78545 -0.00002 0.00000 -0.00086 -0.00086 1.78460 A47 2.22057 0.00000 0.00000 0.00032 0.00032 2.22089 A48 1.90153 0.00001 0.00000 0.00006 0.00006 1.90160 A49 2.03234 0.00000 0.00000 0.00023 0.00023 2.03257 A50 1.84737 0.00001 0.00000 0.00006 0.00006 1.84743 D1 0.58152 0.00000 0.00000 -0.00025 -0.00025 0.58127 D2 -2.81001 0.00000 0.00000 0.00030 0.00030 -2.80971 D3 -2.98742 0.00000 0.00000 0.00016 0.00016 -2.98726 D4 -0.09575 0.00000 0.00000 0.00071 0.00071 -0.09505 D5 -1.15230 -0.00001 0.00000 -0.00034 -0.00034 -1.15264 D6 1.73936 0.00000 0.00000 0.00020 0.00020 1.73957 D7 -0.55058 0.00000 0.00000 -0.00202 -0.00202 -0.55260 D8 1.55798 0.00001 0.00000 -0.00221 -0.00221 1.55577 D9 -2.72548 0.00000 0.00000 -0.00218 -0.00218 -2.72767 D10 3.00593 0.00000 0.00000 -0.00237 -0.00237 3.00356 D11 -1.16870 0.00000 0.00000 -0.00256 -0.00256 -1.17126 D12 0.83102 0.00000 0.00000 -0.00253 -0.00253 0.82849 D13 1.21406 -0.00001 0.00000 -0.00224 -0.00224 1.21182 D14 -2.96057 0.00000 0.00000 -0.00243 -0.00243 -2.96300 D15 -0.96085 -0.00001 0.00000 -0.00240 -0.00240 -0.96325 D16 0.99701 0.00000 0.00000 -0.00162 -0.00162 0.99539 D17 -3.03956 0.00000 0.00000 -0.00135 -0.00135 -3.04091 D18 -1.00136 0.00000 0.00000 -0.00119 -0.00119 -1.00256 D19 -1.12657 0.00000 0.00000 -0.00142 -0.00142 -1.12799 D20 1.12005 0.00000 0.00000 -0.00115 -0.00115 1.11889 D21 -3.12494 0.00000 0.00000 -0.00100 -0.00099 -3.12594 D22 3.11125 0.00000 0.00000 -0.00171 -0.00171 3.10954 D23 -0.92531 0.00000 0.00000 -0.00145 -0.00145 -0.92676 D24 1.11288 0.00000 0.00000 -0.00129 -0.00129 1.11159 D25 -0.00075 0.00000 0.00000 0.00137 0.00137 0.00063 D26 2.89257 0.00000 0.00000 0.00105 0.00105 2.89362 D27 -2.89335 0.00000 0.00000 0.00082 0.00082 -2.89254 D28 -0.00003 0.00000 0.00000 0.00049 0.00049 0.00046 D29 -0.58048 0.00000 0.00000 -0.00027 -0.00027 -0.58075 D30 2.98690 0.00000 0.00000 0.00025 0.00025 2.98714 D31 1.15214 0.00001 0.00000 -0.00016 -0.00016 1.15197 D32 2.81032 0.00000 0.00000 0.00005 0.00005 2.81037 D33 0.09452 0.00000 0.00000 0.00057 0.00057 0.09508 D34 -1.74024 0.00001 0.00000 0.00015 0.00015 -1.74009 D35 0.55045 0.00000 0.00000 -0.00200 -0.00200 0.54845 D36 2.72548 0.00000 0.00000 -0.00214 -0.00214 2.72334 D37 -1.55802 0.00000 0.00000 -0.00221 -0.00221 -1.56023 D38 -3.00457 0.00000 0.00000 -0.00248 -0.00248 -3.00705 D39 -0.82954 0.00000 0.00000 -0.00262 -0.00262 -0.83216 D40 1.17015 -0.00001 0.00000 -0.00269 -0.00269 1.16745 D41 -1.21297 0.00001 0.00000 -0.00207 -0.00207 -1.21504 D42 0.96205 0.00000 0.00000 -0.00220 -0.00220 0.95984 D43 2.96174 0.00000 0.00000 -0.00228 -0.00228 2.95946 D44 1.00218 0.00000 0.00000 -0.00154 -0.00154 1.00064 D45 -0.99581 -0.00001 0.00000 -0.00176 -0.00176 -0.99758 D46 3.04045 0.00000 0.00000 -0.00154 -0.00154 3.03891 D47 3.12564 0.00001 0.00000 -0.00129 -0.00129 3.12435 D48 1.12764 0.00000 0.00000 -0.00151 -0.00151 1.12613 D49 -1.11928 0.00000 0.00000 -0.00128 -0.00128 -1.12057 D50 -1.11205 0.00001 0.00000 -0.00148 -0.00148 -1.11353 D51 -3.11004 -0.00001 0.00000 -0.00170 -0.00170 -3.11175 D52 0.92621 0.00000 0.00000 -0.00148 -0.00148 0.92474 D53 -0.00015 0.00000 0.00000 0.00290 0.00290 0.00276 D54 -2.09746 0.00000 0.00000 0.00316 0.00316 -2.09430 D55 2.16714 0.00000 0.00000 0.00314 0.00314 2.17029 D56 -2.16757 0.00000 0.00000 0.00315 0.00315 -2.16442 D57 2.01830 0.00000 0.00000 0.00341 0.00341 2.02171 D58 -0.00028 0.00000 0.00000 0.00339 0.00339 0.00311 D59 2.09712 0.00000 0.00000 0.00315 0.00315 2.10027 D60 -0.00019 0.00000 0.00000 0.00341 0.00341 0.00322 D61 -2.01877 0.00000 0.00000 0.00339 0.00339 -2.01538 D62 -2.15929 0.00000 0.00000 -0.00119 -0.00119 -2.16048 D63 -0.18618 0.00000 0.00000 -0.00067 -0.00067 -0.18685 D64 2.47379 0.00000 0.00000 -0.00169 -0.00169 2.47210 D65 -0.00062 0.00000 0.00000 0.00189 0.00189 0.00127 D66 -1.77389 0.00000 0.00000 0.00204 0.00204 -1.77185 D67 1.91823 -0.00002 0.00000 0.00078 0.00078 1.91902 D68 -1.91867 0.00002 0.00000 0.00137 0.00137 -1.91731 D69 2.59124 0.00002 0.00000 0.00152 0.00152 2.59276 D70 0.00018 0.00000 0.00000 0.00026 0.00026 0.00044 D71 1.77110 0.00002 0.00000 0.00240 0.00240 1.77350 D72 -0.00217 0.00001 0.00000 0.00255 0.00255 0.00038 D73 -2.59323 0.00000 0.00000 0.00129 0.00129 -2.59194 D74 2.37430 0.00000 0.00000 0.00088 0.00088 2.37518 D75 -1.78499 0.00000 0.00000 0.00076 0.00076 -1.78423 D76 0.29960 0.00001 0.00000 0.00091 0.00091 0.30051 D77 -0.29947 -0.00002 0.00000 -0.00081 -0.00081 -0.30027 D78 -2.37440 0.00001 0.00000 -0.00038 -0.00038 -2.37478 D79 1.78497 0.00002 0.00000 -0.00040 -0.00040 1.78458 D80 2.16009 0.00001 0.00000 -0.00036 -0.00036 2.15973 D81 0.18582 0.00002 0.00000 0.00038 0.00038 0.18620 D82 -2.47189 0.00000 0.00000 -0.00077 -0.00077 -2.47266 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006189 0.001800 NO RMS Displacement 0.001446 0.001200 NO Predicted change in Energy=-2.247615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107510 -1.365904 0.358635 2 6 0 0.784466 -0.704889 1.529418 3 6 0 0.785065 0.706555 1.529106 4 6 0 1.107919 1.366883 0.357889 5 6 0 2.115174 0.778897 -0.608464 6 6 0 2.116450 -0.778753 -0.606448 7 1 0 0.969715 -2.444799 0.306204 8 1 0 0.317106 -1.244134 2.349498 9 1 0 0.318543 1.246572 2.349154 10 1 0 0.970863 2.445866 0.305166 11 1 0 1.942419 1.170412 -1.620005 12 1 0 3.113496 -1.138541 -0.317217 13 1 0 1.947485 -1.173129 -1.617486 14 1 0 3.112517 1.141139 -0.323389 15 6 0 -0.716776 0.691773 -0.871359 16 8 0 -1.781201 1.143173 -0.094631 17 6 0 -2.578730 -0.001634 0.173061 18 6 0 -0.715915 -0.691588 -0.871966 19 1 0 -0.388979 1.346909 -1.666826 20 1 0 -2.876463 -0.002340 1.225332 21 1 0 -3.468015 -0.001790 -0.482026 22 1 0 -0.386986 -1.345561 -1.667922 23 8 0 -1.780100 -1.144985 -0.096117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382762 0.000000 3 C 2.401886 1.411444 0.000000 4 C 2.732787 2.401945 1.382757 0.000000 5 C 2.559461 2.922832 2.518655 1.514638 0.000000 6 C 1.514626 2.518246 2.922211 2.559459 1.557652 7 H 1.088922 2.134914 3.385353 3.814536 3.541314 8 H 2.145484 1.087079 2.167307 3.377766 4.009394 9 H 3.377820 2.167314 1.087079 2.145397 3.492007 10 H 3.814593 3.385379 2.134889 1.088930 2.218773 11 H 3.323400 3.844018 3.386964 2.155703 1.098337 12 H 2.128956 3.003747 3.497839 3.279521 2.181294 13 H 2.155870 3.387458 3.845188 3.325453 2.203781 14 H 3.281841 3.501505 3.006266 2.129205 1.098718 15 C 3.012464 3.157234 2.831603 2.301377 2.845461 16 O 3.852995 3.554648 3.068042 2.932889 3.946956 17 C 3.934976 3.693962 3.695335 3.936798 4.822110 18 C 2.300861 2.831602 3.157989 3.012676 3.201066 19 H 3.701530 3.975277 3.464449 2.518049 2.777328 20 H 4.299128 3.740112 3.741871 4.301456 5.374902 21 H 4.847984 4.756454 4.757636 4.849526 5.638924 22 H 2.518107 3.464931 3.975660 3.700811 3.449142 23 O 2.931534 3.068069 3.556630 3.854381 4.374583 6 7 8 9 10 6 C 0.000000 7 H 2.218928 0.000000 8 H 3.491681 2.458159 0.000000 9 H 4.008740 4.268945 2.490707 0.000000 10 H 3.541409 4.890665 4.268816 2.457990 0.000000 11 H 2.203821 4.210248 4.922259 4.289172 2.505392 12 H 1.098729 2.586650 3.865529 4.539831 4.222110 13 H 1.098307 2.504747 4.289538 4.923682 4.212779 14 H 2.181344 4.224564 4.544027 3.867803 2.585358 15 C 3.203091 3.750866 3.897509 3.428031 2.703549 16 O 4.375779 4.538916 4.009476 3.223617 3.070945 17 C 4.822474 4.310249 3.829693 3.832439 4.313619 18 C 2.846118 2.702441 3.427867 3.898998 3.751597 19 H 3.452537 4.485081 4.831451 4.079062 2.635456 20 H 5.374701 4.647955 3.606201 3.609822 4.652132 21 H 5.639628 5.126700 4.887545 4.889991 5.129750 22 H 2.777623 2.635553 4.079914 4.832580 4.484613 23 O 3.946854 3.068039 3.223218 4.012879 4.541259 11 12 13 14 15 11 H 0.000000 12 H 2.898266 0.000000 13 H 2.343549 1.746849 0.000000 14 H 1.746768 2.279689 2.896175 0.000000 15 C 2.803727 4.281135 3.336593 3.894315 0.000000 16 O 4.024035 5.404982 4.646229 4.899063 1.392864 17 C 5.002955 5.825321 5.006504 5.826035 2.244660 18 C 3.330668 3.895114 2.807380 4.279804 1.383361 19 H 2.338538 4.501804 3.436872 3.756014 1.081397 20 H 5.717771 6.288880 5.720387 6.290784 3.089038 21 H 5.651712 6.680993 5.655877 6.680933 2.863901 22 H 3.429074 3.757744 2.341374 4.498664 2.212240 23 O 4.641168 4.898592 4.026194 5.405156 2.259500 16 17 18 19 20 16 O 0.000000 17 C 1.420666 0.000000 18 C 2.259520 2.244593 0.000000 19 H 2.109878 3.162081 2.212274 0.000000 20 H 2.062547 1.093581 3.088962 4.046310 0.000000 21 H 2.075176 1.104522 2.863901 3.564156 1.806933 22 H 3.257741 3.162135 1.081398 2.692471 4.046313 23 O 2.288159 1.420394 1.392839 3.257588 2.062493 21 22 23 21 H 0.000000 22 H 3.564380 0.000000 23 O 2.074820 2.109873 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102021 -1.366253 0.287839 2 6 0 0.813128 -0.704664 1.467192 3 6 0 0.814392 0.706780 1.466340 4 6 0 1.103714 1.366533 0.286071 5 6 0 2.082454 0.777712 -0.708657 6 6 0 2.083043 -0.779937 -0.706104 7 1 0 0.962259 -2.445099 0.239795 8 1 0 0.369310 -1.243389 2.300583 9 1 0 0.371926 1.247316 2.299278 10 1 0 0.965712 2.445564 0.236917 11 1 0 1.880840 1.168952 -1.714951 12 1 0 3.087830 -1.140109 -0.445559 13 1 0 1.884857 -1.174591 -1.711713 14 1 0 3.087763 1.139569 -0.452543 15 6 0 -0.755932 0.691877 -0.889894 16 8 0 -1.797342 1.144072 -0.083015 17 6 0 -2.587381 -0.000250 0.207946 18 6 0 -0.755749 -0.691484 -0.890015 19 1 0 -0.450855 1.346570 -1.694709 20 1 0 -2.854701 -0.000437 1.268351 21 1 0 -3.495155 -0.000206 -0.421272 22 1 0 -0.450181 -1.345901 -1.694867 23 8 0 -1.797376 -1.144086 -0.083686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533551 0.9990049 0.9273981 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 649.1376308877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 0.000044 -0.000003 Ang= 0.03 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) = -500.490586452 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003962 -0.000004101 0.000003041 2 6 -0.000001382 0.000001129 0.000008516 3 6 0.000002476 -0.000002582 0.000004242 4 6 0.000015695 0.000004715 0.000002684 5 6 -0.000010766 0.000006606 -0.000008758 6 6 0.000003793 -0.000002580 0.000002177 7 1 0.000010867 -0.000001769 0.000001500 8 1 -0.000000919 0.000000247 -0.000001214 9 1 -0.000004495 -0.000001357 -0.000002680 10 1 -0.000006585 -0.000000453 -0.000002465 11 1 0.000004407 0.000001653 -0.000000452 12 1 -0.000001552 -0.000005251 -0.000007410 13 1 -0.000007545 0.000001913 -0.000000833 14 1 -0.000000353 -0.000000068 0.000002554 15 6 -0.000036500 0.000037295 -0.000009234 16 8 -0.000001731 -0.000069919 -0.000010805 17 6 -0.000003267 0.000079687 0.000015581 18 6 0.000012990 0.000004191 -0.000004111 19 1 0.000006877 -0.000001889 0.000001013 20 1 -0.000001940 -0.000004653 0.000001779 21 1 0.000005490 0.000023014 -0.000004805 22 1 -0.000007761 0.000001096 -0.000004763 23 8 0.000026164 -0.000066924 0.000014444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079687 RMS 0.000017778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058975 RMS 0.000008622 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03783 0.00055 0.00192 0.00396 0.00562 Eigenvalues --- 0.01343 0.01474 0.01497 0.01627 0.02331 Eigenvalues --- 0.02417 0.02545 0.02824 0.03160 0.03543 Eigenvalues --- 0.03643 0.04084 0.04359 0.04698 0.05114 Eigenvalues --- 0.05204 0.05468 0.06461 0.07232 0.07459 Eigenvalues --- 0.07513 0.07964 0.08546 0.09069 0.09604 Eigenvalues --- 0.10243 0.10436 0.10672 0.11292 0.11815 Eigenvalues --- 0.11871 0.12677 0.14573 0.18656 0.18954 Eigenvalues --- 0.24224 0.25475 0.25817 0.25893 0.28663 Eigenvalues --- 0.29457 0.29893 0.30416 0.31518 0.31898 Eigenvalues --- 0.31924 0.32786 0.34006 0.35269 0.35274 Eigenvalues --- 0.35971 0.36063 0.37796 0.38798 0.39226 Eigenvalues --- 0.41541 0.41581 0.43856 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D73 D82 1 -0.57075 -0.55775 -0.17530 0.17228 0.15242 D64 R18 D66 D1 D29 1 -0.14848 0.12178 -0.11827 0.11599 -0.11357 RFO step: Lambda0=8.107396941D-10 Lambda=-1.94777666D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104153 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 0.00001 0.00000 0.00002 0.00002 2.61306 R2 2.86223 0.00000 0.00000 0.00002 0.00002 2.86224 R3 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R4 4.34800 0.00000 0.00000 0.00006 0.00006 4.34806 R5 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66723 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61303 0.00001 0.00000 0.00002 0.00002 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R10 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R11 4.34897 0.00000 0.00000 -0.00042 -0.00042 4.34855 R12 2.94354 0.00001 0.00000 0.00001 0.00001 2.94354 R13 2.07556 0.00000 0.00000 -0.00003 -0.00003 2.07553 R14 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R15 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R16 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R17 2.63213 -0.00003 0.00000 -0.00001 -0.00001 2.63212 R18 2.61417 0.00001 0.00000 0.00008 0.00007 2.61425 R19 2.04355 0.00000 0.00000 0.00001 0.00001 2.04355 R20 2.68467 -0.00005 0.00000 -0.00030 -0.00030 2.68437 R21 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 R22 2.08724 0.00000 0.00000 0.00001 0.00001 2.08726 R23 2.68416 0.00006 0.00000 0.00027 0.00027 2.68442 R24 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R25 2.63208 0.00002 0.00000 0.00008 0.00008 2.63216 A1 2.10575 0.00000 0.00000 0.00028 0.00028 2.10604 A2 2.07698 0.00000 0.00000 -0.00002 -0.00002 2.07696 A3 1.69875 0.00000 0.00000 -0.00022 -0.00022 1.69853 A4 2.02383 0.00000 0.00000 -0.00015 -0.00015 2.02369 A5 1.64437 0.00000 0.00000 -0.00036 -0.00036 1.64401 A6 1.73588 0.00000 0.00000 0.00031 0.00031 1.73619 A7 2.06889 0.00000 0.00000 0.00003 0.00003 2.06892 A8 2.09676 0.00000 0.00000 -0.00007 -0.00007 2.09669 A9 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A10 2.06898 0.00000 0.00000 -0.00004 -0.00004 2.06894 A11 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09024 A12 2.09663 0.00000 0.00000 0.00004 0.00004 2.09667 A13 2.10632 0.00000 0.00000 -0.00022 -0.00022 2.10610 A14 2.07694 0.00000 0.00000 0.00001 0.00001 2.07694 A15 1.69835 0.00000 0.00000 0.00006 0.00006 1.69841 A16 2.02358 0.00000 0.00000 0.00011 0.00011 2.02368 A17 1.64347 0.00000 0.00000 0.00042 0.00042 1.64389 A18 1.73657 0.00000 0.00000 -0.00024 -0.00024 1.73633 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.92262 0.00000 0.00000 0.00011 0.00011 1.92274 A21 1.88612 0.00000 0.00000 -0.00015 -0.00015 1.88598 A22 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A23 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A24 1.83818 0.00000 0.00000 0.00006 0.00006 1.83824 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A26 1.88579 0.00000 0.00000 0.00017 0.00017 1.88596 A27 1.92290 0.00000 0.00000 -0.00016 -0.00016 1.92274 A28 1.90556 0.00000 0.00000 0.00007 0.00007 1.90563 A29 1.93666 0.00000 0.00000 -0.00001 -0.00001 1.93665 A30 1.83832 0.00000 0.00000 -0.00007 -0.00007 1.83825 A31 1.78542 -0.00001 0.00000 -0.00056 -0.00056 1.78486 A32 1.86825 0.00000 0.00000 0.00008 0.00008 1.86834 A33 1.54564 0.00000 0.00000 0.00037 0.00037 1.54602 A34 1.90160 0.00000 0.00000 -0.00006 -0.00006 1.90154 A35 2.03254 0.00000 0.00000 0.00013 0.00013 2.03267 A36 2.22095 0.00000 0.00000 -0.00005 -0.00005 2.22091 A37 1.84723 0.00003 0.00000 -0.00002 -0.00002 1.84722 A38 1.91205 0.00001 0.00000 0.00016 0.00016 1.91221 A39 1.91808 -0.00003 0.00000 -0.00014 -0.00014 1.91794 A40 1.87266 0.00000 0.00000 -0.00008 -0.00008 1.87258 A41 1.92996 0.00000 0.00000 0.00010 0.00010 1.93006 A42 1.91230 0.00000 0.00000 -0.00011 -0.00011 1.91219 A43 1.91791 0.00002 0.00000 0.00006 0.00006 1.91796 A44 1.86850 0.00000 0.00000 -0.00007 -0.00007 1.86843 A45 1.54617 0.00001 0.00000 -0.00011 -0.00011 1.54606 A46 1.78460 -0.00001 0.00000 0.00019 0.00019 1.78479 A47 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22088 A48 1.90160 0.00000 0.00000 -0.00004 -0.00004 1.90155 A49 2.03257 0.00000 0.00000 0.00007 0.00007 2.03264 A50 1.84743 -0.00003 0.00000 -0.00024 -0.00024 1.84719 D1 0.58127 0.00000 0.00000 -0.00028 -0.00028 0.58099 D2 -2.80971 0.00000 0.00000 -0.00042 -0.00042 -2.81013 D3 -2.98726 0.00000 0.00000 -0.00001 -0.00001 -2.98727 D4 -0.09505 0.00000 0.00000 -0.00016 -0.00016 -0.09520 D5 -1.15264 0.00000 0.00000 0.00021 0.00021 -1.15243 D6 1.73957 0.00000 0.00000 0.00007 0.00007 1.73964 D7 -0.55260 0.00000 0.00000 0.00190 0.00190 -0.55069 D8 1.55577 0.00000 0.00000 0.00211 0.00211 1.55788 D9 -2.72767 0.00000 0.00000 0.00204 0.00204 -2.72563 D10 3.00356 0.00000 0.00000 0.00162 0.00162 3.00518 D11 -1.17126 0.00000 0.00000 0.00183 0.00183 -1.16943 D12 0.82849 0.00000 0.00000 0.00176 0.00176 0.83024 D13 1.21182 0.00000 0.00000 0.00148 0.00148 1.21330 D14 -2.96300 0.00000 0.00000 0.00169 0.00169 -2.96131 D15 -0.96325 0.00000 0.00000 0.00162 0.00162 -0.96164 D16 0.99539 0.00000 0.00000 0.00099 0.00099 0.99638 D17 -3.04091 0.00000 0.00000 0.00092 0.00092 -3.03999 D18 -1.00256 0.00000 0.00000 0.00098 0.00098 -1.00158 D19 -1.12799 0.00000 0.00000 0.00081 0.00081 -1.12718 D20 1.11889 0.00000 0.00000 0.00074 0.00074 1.11963 D21 -3.12594 0.00000 0.00000 0.00080 0.00080 -3.12513 D22 3.10954 0.00000 0.00000 0.00099 0.00099 3.11053 D23 -0.92676 0.00000 0.00000 0.00092 0.00092 -0.92585 D24 1.11159 0.00000 0.00000 0.00098 0.00098 1.11257 D25 0.00063 0.00000 0.00000 -0.00057 -0.00057 0.00006 D26 2.89362 0.00000 0.00000 -0.00059 -0.00059 2.89303 D27 -2.89254 0.00000 0.00000 -0.00042 -0.00042 -2.89295 D28 0.00046 0.00000 0.00000 -0.00044 -0.00044 0.00002 D29 -0.58075 0.00000 0.00000 -0.00018 -0.00018 -0.58093 D30 2.98714 0.00000 0.00000 0.00007 0.00007 2.98721 D31 1.15197 0.00000 0.00000 0.00031 0.00031 1.15228 D32 2.81037 0.00000 0.00000 -0.00015 -0.00014 2.81023 D33 0.09508 0.00000 0.00000 0.00010 0.00010 0.09518 D34 -1.74009 0.00000 0.00000 0.00034 0.00034 -1.73975 D35 0.54845 0.00000 0.00000 0.00181 0.00181 0.55026 D36 2.72334 0.00000 0.00000 0.00189 0.00189 2.72522 D37 -1.56023 0.00000 0.00000 0.00194 0.00194 -1.55830 D38 -3.00705 0.00000 0.00000 0.00155 0.00155 -3.00550 D39 -0.83216 0.00000 0.00000 0.00163 0.00163 -0.83053 D40 1.16745 0.00000 0.00000 0.00168 0.00168 1.16913 D41 -1.21504 0.00000 0.00000 0.00152 0.00152 -1.21353 D42 0.95984 0.00000 0.00000 0.00159 0.00159 0.96144 D43 2.95946 0.00000 0.00000 0.00165 0.00165 2.96111 D44 1.00064 0.00000 0.00000 0.00064 0.00064 1.00128 D45 -0.99758 0.00000 0.00000 0.00092 0.00092 -0.99666 D46 3.03891 0.00000 0.00000 0.00081 0.00081 3.03972 D47 3.12435 0.00000 0.00000 0.00051 0.00051 3.12486 D48 1.12613 0.00000 0.00000 0.00079 0.00079 1.12692 D49 -1.12057 0.00000 0.00000 0.00068 0.00068 -1.11988 D50 -1.11353 0.00000 0.00000 0.00068 0.00068 -1.11286 D51 -3.11175 0.00000 0.00000 0.00096 0.00096 -3.11079 D52 0.92474 0.00000 0.00000 0.00085 0.00085 0.92559 D53 0.00276 0.00000 0.00000 -0.00247 -0.00247 0.00029 D54 -2.09430 0.00000 0.00000 -0.00273 -0.00273 -2.09703 D55 2.17029 0.00000 0.00000 -0.00269 -0.00269 2.16760 D56 -2.16442 0.00000 0.00000 -0.00261 -0.00261 -2.16704 D57 2.02171 0.00000 0.00000 -0.00288 -0.00288 2.01883 D58 0.00311 0.00000 0.00000 -0.00283 -0.00283 0.00028 D59 2.10027 0.00000 0.00000 -0.00267 -0.00267 2.09760 D60 0.00322 0.00000 0.00000 -0.00293 -0.00293 0.00029 D61 -2.01538 0.00000 0.00000 -0.00289 -0.00289 -2.01827 D62 -2.16048 0.00000 0.00000 -0.00034 -0.00034 -2.16082 D63 -0.18685 -0.00001 0.00000 -0.00053 -0.00053 -0.18738 D64 2.47210 0.00000 0.00000 -0.00051 -0.00051 2.47159 D65 0.00127 0.00000 0.00000 -0.00110 -0.00110 0.00017 D66 -1.77185 -0.00001 0.00000 -0.00088 -0.00088 -1.77273 D67 1.91902 -0.00001 0.00000 -0.00094 -0.00094 1.91808 D68 -1.91731 0.00001 0.00000 -0.00047 -0.00047 -1.91778 D69 2.59276 0.00000 0.00000 -0.00025 -0.00025 2.59251 D70 0.00044 0.00000 0.00000 -0.00031 -0.00031 0.00013 D71 1.77350 0.00000 0.00000 -0.00055 -0.00055 1.77294 D72 0.00038 -0.00001 0.00000 -0.00034 -0.00034 0.00004 D73 -2.59194 -0.00001 0.00000 -0.00039 -0.00039 -2.59233 D74 2.37518 0.00000 0.00000 0.00105 0.00105 2.37623 D75 -1.78423 0.00000 0.00000 0.00119 0.00119 -1.78304 D76 0.30051 0.00000 0.00000 0.00114 0.00114 0.30165 D77 -0.30027 0.00000 0.00000 -0.00129 -0.00129 -0.30157 D78 -2.37478 0.00000 0.00000 -0.00138 -0.00138 -2.37616 D79 1.78458 -0.00002 0.00000 -0.00147 -0.00147 1.78311 D80 2.15973 -0.00001 0.00000 0.00095 0.00095 2.16068 D81 0.18620 -0.00001 0.00000 0.00096 0.00096 0.18717 D82 -2.47266 0.00000 0.00000 0.00094 0.00094 -2.47172 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005005 0.001800 NO RMS Displacement 0.001042 0.001200 YES Predicted change in Energy=-9.698393D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108100 -1.365935 0.358690 2 6 0 0.784994 -0.704967 1.529496 3 6 0 0.784702 0.706468 1.529047 4 6 0 1.107462 1.366849 0.357819 5 6 0 2.115547 0.779220 -0.607869 6 6 0 2.116068 -0.778435 -0.607209 7 1 0 0.970966 -2.444929 0.306466 8 1 0 0.318099 -1.244434 2.349692 9 1 0 0.317595 1.246253 2.348913 10 1 0 0.969811 2.445745 0.304934 11 1 0 1.944303 1.171686 -1.619283 12 1 0 3.113362 -1.139034 -0.319865 13 1 0 1.945367 -1.171845 -1.618345 14 1 0 3.112690 1.140711 -0.321118 15 6 0 -0.716620 0.691149 -0.871600 16 8 0 -1.780816 1.143254 -0.094976 17 6 0 -2.578770 -0.000994 0.173000 18 6 0 -0.716061 -0.692252 -0.871224 19 1 0 -0.388754 1.345611 -1.667600 20 1 0 -2.877457 -0.000881 1.224989 21 1 0 -3.467398 -0.001430 -0.482989 22 1 0 -0.387625 -1.346856 -1.666873 23 8 0 -1.780004 -1.144823 -0.094487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401910 1.411435 0.000000 4 C 2.732784 2.401923 1.382770 0.000000 5 C 2.559468 2.922587 2.518502 1.514628 0.000000 6 C 1.514635 2.518465 2.922509 2.559455 1.557655 7 H 1.088926 2.134913 3.385365 3.814567 3.541357 8 H 2.145448 1.087077 2.167301 3.377788 4.009135 9 H 3.377782 2.167295 1.087077 2.145434 3.491892 10 H 3.814567 3.385365 2.134902 1.088927 2.218835 11 H 3.324325 3.844559 3.387194 2.155765 1.098322 12 H 2.129084 3.004971 3.499573 3.280601 2.181348 13 H 2.155773 3.387232 3.844642 3.324496 2.203787 14 H 3.280822 3.499924 3.005196 2.129092 1.098724 15 C 3.012443 3.157412 2.831486 2.301156 2.845784 16 O 3.853269 3.555026 3.067591 2.932093 3.946800 17 C 3.935804 3.694667 3.694903 3.936173 4.822355 18 C 2.300892 2.831393 3.157532 3.012587 3.201967 19 H 3.701203 3.975421 3.464686 2.518221 2.777652 20 H 4.300989 3.741926 3.742219 4.301424 5.375688 21 H 4.848245 4.756879 4.757075 4.848555 5.638642 22 H 2.518028 3.464654 3.975474 3.701197 3.450733 23 O 2.931792 3.067573 3.555398 3.853639 4.375022 6 7 8 9 10 6 C 0.000000 7 H 2.218843 0.000000 8 H 3.491863 2.458087 0.000000 9 H 4.009055 4.268876 2.490688 0.000000 10 H 3.541363 4.890674 4.268863 2.458052 0.000000 11 H 2.203808 4.211389 4.922899 4.289326 2.505089 12 H 1.098723 2.586023 3.866670 4.541837 4.223248 13 H 1.098319 2.505014 4.289357 4.923004 4.211611 14 H 2.181336 4.223465 4.542233 3.866879 2.585920 15 C 3.202141 3.751103 3.897929 3.427746 2.703126 16 O 4.375041 4.539660 4.010349 3.222814 3.069586 17 C 4.822307 4.311757 3.830924 3.831338 4.312350 18 C 2.845714 2.702756 3.427636 3.898144 3.751338 19 H 3.451106 4.484859 4.831832 4.079359 2.635694 20 H 5.375577 4.650528 3.608734 3.609280 4.651231 21 H 5.638640 5.127670 4.888674 4.889024 5.128188 22 H 2.777493 2.635450 4.079378 4.831986 4.484917 23 O 3.946707 3.069018 3.222727 4.010906 4.540176 11 12 13 14 15 11 H 0.000000 12 H 2.897345 0.000000 13 H 2.343531 1.746808 0.000000 14 H 1.746802 2.279746 2.897129 0.000000 15 C 2.805434 4.280508 3.333849 3.894708 0.000000 16 O 4.025026 5.404849 4.643789 4.898729 1.392859 17 C 5.004563 5.825668 5.004760 5.825835 2.244516 18 C 3.333376 3.894623 2.805601 4.280386 1.383401 19 H 2.340030 4.500518 3.433385 3.757007 1.081403 20 H 5.719630 6.290618 5.719732 6.290909 3.089305 21 H 5.652776 6.680356 5.653046 6.680437 2.863121 22 H 3.432668 3.756931 2.340051 4.500139 2.212275 23 O 4.643455 4.898556 4.025079 5.404949 2.259531 16 17 18 19 20 16 O 0.000000 17 C 1.420509 0.000000 18 C 2.259501 2.244532 0.000000 19 H 2.109960 3.161854 2.212290 0.000000 20 H 2.062516 1.093569 3.089294 4.046449 0.000000 21 H 2.074949 1.104528 2.863183 3.563126 1.806992 22 H 3.257682 3.161897 1.081404 2.692467 4.046452 23 O 2.288077 1.420535 1.392880 3.257686 2.062528 21 22 23 21 H 0.000000 22 H 3.563250 0.000000 23 O 2.074989 2.109960 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102627 -1.366354 0.287162 2 6 0 0.813483 -0.705456 1.466852 3 6 0 0.813741 0.705979 1.466633 4 6 0 1.103053 1.366430 0.286737 5 6 0 2.082805 0.778566 -0.707548 6 6 0 2.082723 -0.779089 -0.707146 7 1 0 0.963621 -2.445285 0.238721 8 1 0 0.370079 -1.244877 2.300012 9 1 0 0.370545 1.245811 2.299638 10 1 0 0.964372 2.445389 0.237988 11 1 0 1.882791 1.171269 -1.713574 12 1 0 3.087701 -1.140129 -0.448569 13 1 0 1.882947 -1.172262 -1.713034 14 1 0 3.087902 1.139616 -0.449445 15 6 0 -0.755795 0.691655 -0.889988 16 8 0 -1.797108 1.144048 -0.083103 17 6 0 -2.587507 0.000070 0.207461 18 6 0 -0.755776 -0.691746 -0.889845 19 1 0 -0.450623 1.346121 -1.694958 20 1 0 -2.855912 0.000124 1.267580 21 1 0 -3.494577 0.000094 -0.422784 22 1 0 -0.450547 -1.346346 -1.694685 23 8 0 -1.797194 -1.144029 -0.082996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534493 0.9990667 0.9274382 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 649.1478361046 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000205 0.000024 -0.000045 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) = -500.490586535 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000493 0.000000412 -0.000002299 2 6 0.000004462 0.000001335 0.000003043 3 6 -0.000000800 -0.000001530 -0.000000702 4 6 -0.000001146 -0.000000333 0.000001013 5 6 -0.000000106 0.000001761 0.000001122 6 6 -0.000002327 -0.000003096 -0.000002586 7 1 0.000001215 -0.000000253 0.000000615 8 1 0.000000808 0.000000418 -0.000000163 9 1 0.000001227 0.000000065 0.000000057 10 1 -0.000000283 0.000000081 -0.000001583 11 1 -0.000001265 -0.000000279 -0.000001027 12 1 -0.000000075 0.000000104 -0.000001389 13 1 -0.000000950 -0.000000640 -0.000001339 14 1 -0.000000241 0.000000879 -0.000001972 15 6 -0.000001758 -0.000002259 0.000002930 16 8 0.000002966 0.000009379 -0.000001061 17 6 0.000008140 -0.000009108 -0.000000197 18 6 -0.000005697 -0.000002809 0.000004780 19 1 -0.000000064 0.000001030 0.000001609 20 1 0.000000963 0.000000885 0.000000921 21 1 -0.000000238 -0.000003224 0.000002491 22 1 -0.000004144 0.000000459 -0.000001655 23 8 -0.000001179 0.000006724 -0.000002608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009379 RMS 0.000002723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009065 RMS 0.000001497 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03774 0.00050 0.00213 0.00359 0.00563 Eigenvalues --- 0.01343 0.01472 0.01497 0.01627 0.02331 Eigenvalues --- 0.02412 0.02545 0.02801 0.03156 0.03535 Eigenvalues --- 0.03640 0.04084 0.04358 0.04699 0.05093 Eigenvalues --- 0.05204 0.05466 0.06338 0.07233 0.07457 Eigenvalues --- 0.07513 0.07965 0.08546 0.09066 0.09598 Eigenvalues --- 0.10276 0.10466 0.10674 0.11326 0.11816 Eigenvalues --- 0.11872 0.12680 0.14573 0.18660 0.18936 Eigenvalues --- 0.24296 0.25475 0.25832 0.25893 0.28664 Eigenvalues --- 0.29468 0.29893 0.30416 0.31518 0.31902 Eigenvalues --- 0.31925 0.32794 0.34010 0.35269 0.35274 Eigenvalues --- 0.35972 0.36064 0.37808 0.38798 0.39231 Eigenvalues --- 0.41541 0.41589 0.43856 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D73 D82 1 -0.57041 -0.55807 -0.17626 0.17141 0.15456 D64 R18 D66 D1 D29 1 -0.14906 0.12182 -0.11817 0.11610 -0.11342 RFO step: Lambda0=7.165778387D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019516 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34806 0.00000 0.00000 0.00023 0.00023 4.34828 R5 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34855 0.00000 0.00000 -0.00017 -0.00017 4.34839 R12 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.63212 0.00000 0.00000 0.00000 0.00000 2.63213 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R19 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.68437 0.00000 0.00000 0.00004 0.00004 2.68441 R21 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R22 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R23 2.68442 -0.00001 0.00000 -0.00004 -0.00004 2.68438 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63216 -0.00001 0.00000 -0.00005 -0.00005 2.63211 A1 2.10604 0.00000 0.00000 0.00005 0.00005 2.10609 A2 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A3 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A4 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A5 1.64401 0.00000 0.00000 -0.00009 -0.00009 1.64392 A6 1.73619 0.00000 0.00000 0.00005 0.00005 1.73625 A7 2.06892 0.00000 0.00000 0.00001 0.00001 2.06894 A8 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A9 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A10 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A12 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A13 2.10610 0.00000 0.00000 -0.00005 -0.00005 2.10605 A14 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A15 1.69841 0.00000 0.00000 0.00009 0.00009 1.69850 A16 2.02368 0.00000 0.00000 0.00000 0.00000 2.02369 A17 1.64389 0.00000 0.00000 0.00005 0.00005 1.64394 A18 1.73633 0.00000 0.00000 -0.00006 -0.00006 1.73627 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A20 1.92274 0.00000 0.00000 0.00001 0.00001 1.92274 A21 1.88598 0.00000 0.00000 -0.00002 -0.00002 1.88596 A22 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A23 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A24 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A25 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A26 1.88596 0.00000 0.00000 0.00002 0.00002 1.88598 A27 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92273 A28 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A29 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A31 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A32 1.86834 0.00000 0.00000 0.00003 0.00003 1.86837 A33 1.54602 0.00000 0.00000 0.00005 0.00005 1.54607 A34 1.90154 0.00000 0.00000 0.00003 0.00003 1.90157 A35 2.03267 0.00000 0.00000 -0.00004 -0.00004 2.03263 A36 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22088 A37 1.84722 -0.00001 0.00000 -0.00001 -0.00001 1.84720 A38 1.91221 0.00000 0.00000 -0.00002 -0.00002 1.91219 A39 1.91794 0.00000 0.00000 0.00002 0.00002 1.91796 A40 1.87258 0.00000 0.00000 0.00003 0.00003 1.87261 A41 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 A42 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A43 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A44 1.86843 0.00000 0.00000 -0.00004 -0.00004 1.86839 A45 1.54606 0.00000 0.00000 -0.00005 -0.00005 1.54601 A46 1.78479 0.00000 0.00000 0.00008 0.00008 1.78487 A47 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A48 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A49 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A50 1.84719 0.00000 0.00000 0.00003 0.00003 1.84722 D1 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D2 -2.81013 0.00000 0.00000 -0.00008 -0.00008 -2.81021 D3 -2.98727 0.00000 0.00000 0.00005 0.00005 -2.98722 D4 -0.09520 0.00000 0.00000 0.00001 0.00001 -0.09520 D5 -1.15243 0.00000 0.00000 0.00009 0.00009 -1.15234 D6 1.73964 0.00000 0.00000 0.00004 0.00004 1.73968 D7 -0.55069 0.00000 0.00000 0.00032 0.00032 -0.55037 D8 1.55788 0.00000 0.00000 0.00032 0.00032 1.55820 D9 -2.72563 0.00000 0.00000 0.00032 0.00032 -2.72531 D10 3.00518 0.00000 0.00000 0.00024 0.00024 3.00542 D11 -1.16943 0.00000 0.00000 0.00024 0.00024 -1.16920 D12 0.83024 0.00000 0.00000 0.00023 0.00023 0.83047 D13 1.21330 0.00000 0.00000 0.00023 0.00023 1.21353 D14 -2.96131 0.00000 0.00000 0.00023 0.00023 -2.96109 D15 -0.96164 0.00000 0.00000 0.00022 0.00022 -0.96142 D16 0.99638 0.00000 0.00000 0.00022 0.00022 0.99659 D17 -3.03999 0.00000 0.00000 0.00020 0.00020 -3.03979 D18 -1.00158 0.00000 0.00000 0.00020 0.00020 -1.00138 D19 -1.12718 0.00000 0.00000 0.00019 0.00019 -1.12699 D20 1.11963 0.00000 0.00000 0.00018 0.00018 1.11981 D21 -3.12513 0.00000 0.00000 0.00017 0.00017 -3.12496 D22 3.11053 0.00000 0.00000 0.00021 0.00021 3.11074 D23 -0.92585 0.00000 0.00000 0.00020 0.00020 -0.92565 D24 1.11257 0.00000 0.00000 0.00019 0.00019 1.11276 D25 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D26 2.89303 0.00000 0.00000 -0.00007 -0.00007 2.89296 D27 -2.89295 0.00000 0.00000 -0.00005 -0.00005 -2.89301 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D29 -0.58093 0.00000 0.00000 -0.00004 -0.00004 -0.58097 D30 2.98721 0.00000 0.00000 0.00005 0.00005 2.98726 D31 1.15228 0.00000 0.00000 0.00006 0.00006 1.15235 D32 2.81023 0.00000 0.00000 -0.00007 -0.00007 2.81016 D33 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D34 -1.73975 0.00000 0.00000 0.00004 0.00004 -1.73971 D35 0.55026 0.00000 0.00000 0.00033 0.00033 0.55059 D36 2.72522 0.00000 0.00000 0.00032 0.00032 2.72554 D37 -1.55830 0.00000 0.00000 0.00033 0.00033 -1.55797 D38 -3.00550 0.00000 0.00000 0.00025 0.00025 -3.00525 D39 -0.83053 0.00000 0.00000 0.00024 0.00024 -0.83030 D40 1.16913 0.00000 0.00000 0.00024 0.00024 1.16938 D41 -1.21353 0.00000 0.00000 0.00021 0.00021 -1.21332 D42 0.96144 0.00000 0.00000 0.00020 0.00020 0.96163 D43 2.96111 0.00000 0.00000 0.00020 0.00020 2.96131 D44 1.00128 0.00000 0.00000 0.00026 0.00026 1.00154 D45 -0.99666 0.00000 0.00000 0.00023 0.00023 -0.99642 D46 3.03972 0.00000 0.00000 0.00023 0.00023 3.03995 D47 3.12486 0.00000 0.00000 0.00024 0.00024 3.12510 D48 1.12692 0.00000 0.00000 0.00021 0.00021 1.12713 D49 -1.11988 0.00000 0.00000 0.00021 0.00021 -1.11968 D50 -1.11286 0.00000 0.00000 0.00024 0.00024 -1.11261 D51 -3.11079 0.00000 0.00000 0.00021 0.00021 -3.11058 D52 0.92559 0.00000 0.00000 0.00021 0.00021 0.92580 D53 0.00029 0.00000 0.00000 -0.00044 -0.00044 -0.00015 D54 -2.09703 0.00000 0.00000 -0.00045 -0.00045 -2.09748 D55 2.16760 0.00000 0.00000 -0.00044 -0.00044 2.16716 D56 -2.16704 0.00000 0.00000 -0.00044 -0.00044 -2.16748 D57 2.01883 0.00000 0.00000 -0.00045 -0.00045 2.01838 D58 0.00028 0.00000 0.00000 -0.00044 -0.00044 -0.00016 D59 2.09760 0.00000 0.00000 -0.00045 -0.00045 2.09716 D60 0.00029 0.00000 0.00000 -0.00046 -0.00046 -0.00017 D61 -2.01827 0.00000 0.00000 -0.00045 -0.00045 -2.01872 D62 -2.16082 0.00000 0.00000 0.00024 0.00024 -2.16058 D63 -0.18738 0.00000 0.00000 0.00028 0.00028 -0.18710 D64 2.47159 0.00000 0.00000 0.00021 0.00021 2.47180 D65 0.00017 0.00000 0.00000 -0.00026 -0.00026 -0.00010 D66 -1.77273 0.00000 0.00000 -0.00017 -0.00017 -1.77290 D67 1.91808 0.00000 0.00000 -0.00019 -0.00019 1.91789 D68 -1.91778 0.00000 0.00000 -0.00026 -0.00026 -1.91804 D69 2.59251 0.00000 0.00000 -0.00017 -0.00017 2.59234 D70 0.00013 0.00000 0.00000 -0.00019 -0.00019 -0.00005 D71 1.77294 0.00000 0.00000 -0.00017 -0.00017 1.77277 D72 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D73 -2.59233 0.00000 0.00000 -0.00010 -0.00010 -2.59244 D74 2.37623 0.00000 0.00000 -0.00025 -0.00025 2.37598 D75 -1.78304 0.00000 0.00000 -0.00027 -0.00027 -1.78331 D76 0.30165 0.00000 0.00000 -0.00026 -0.00026 0.30139 D77 -0.30157 0.00000 0.00000 0.00014 0.00014 -0.30142 D78 -2.37616 0.00000 0.00000 0.00014 0.00014 -2.37601 D79 1.78311 0.00000 0.00000 0.00017 0.00017 1.78328 D80 2.16068 0.00000 0.00000 0.00002 0.00002 2.16070 D81 0.18717 0.00000 0.00000 0.00002 0.00002 0.18719 D82 -2.47172 0.00000 0.00000 0.00000 0.00000 -2.47172 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-2.718434D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,18) 2.3009 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R11 R(4,15) 2.3012 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5577 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0987 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3929 -DE/DX = 0.0 ! ! R18 R(15,18) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0814 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4205 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0936 -DE/DX = 0.0 ! ! R22 R(17,21) 1.1045 -DE/DX = 0.0 ! ! R23 R(17,23) 1.4205 -DE/DX = 0.0 ! ! R24 R(18,22) 1.0814 -DE/DX = 0.0 ! ! R25 R(18,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.667 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0009 -DE/DX = 0.0 ! ! A3 A(2,1,18) 97.3189 -DE/DX = 0.0 ! ! A4 A(6,1,7) 115.9488 -DE/DX = 0.0 ! ! A5 A(6,1,18) 94.195 -DE/DX = 0.0 ! ! A6 A(7,1,18) 99.4765 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5405 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.1315 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.7625 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5418 -DE/DX = 0.0 ! ! A11 A(2,3,9) 119.7619 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.1304 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6707 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.0 -DE/DX = 0.0 ! ! A15 A(3,4,15) 97.3119 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.9486 -DE/DX = 0.0 ! ! A17 A(5,4,15) 94.188 -DE/DX = 0.0 ! ! A18 A(10,4,15) 99.4845 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8252 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.1647 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.0585 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.9636 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.1836 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3234 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8258 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.0575 -DE/DX = 0.0 ! ! A27 A(1,6,13) 110.1649 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.1846 -DE/DX = 0.0 ! ! A29 A(5,6,13) 110.9621 -DE/DX = 0.0 ! ! A30 A(12,6,13) 105.3242 -DE/DX = 0.0 ! ! A31 A(4,15,16) 102.2651 -DE/DX = 0.0 ! ! A32 A(4,15,18) 107.0478 -DE/DX = 0.0 ! ! A33 A(4,15,19) 88.5802 -DE/DX = 0.0 ! ! A34 A(16,15,18) 108.9501 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4634 -DE/DX = 0.0 ! ! A36 A(18,15,19) 127.2486 -DE/DX = 0.0 ! ! A37 A(15,16,17) 105.8376 -DE/DX = 0.0 ! ! A38 A(16,17,20) 109.5616 -DE/DX = 0.0 ! ! A39 A(16,17,21) 109.8899 -DE/DX = 0.0 ! ! A40 A(16,17,23) 107.291 -DE/DX = 0.0 ! ! A41 A(20,17,21) 110.5843 -DE/DX = 0.0 ! ! A42 A(20,17,23) 109.5607 -DE/DX = 0.0 ! ! A43 A(21,17,23) 109.8913 -DE/DX = 0.0 ! ! A44 A(1,18,15) 107.0531 -DE/DX = 0.0 ! ! A45 A(1,18,22) 88.5829 -DE/DX = 0.0 ! ! A46 A(1,18,23) 102.2608 -DE/DX = 0.0 ! ! A47 A(15,18,22) 127.2469 -DE/DX = 0.0 ! ! A48 A(15,18,23) 108.951 -DE/DX = 0.0 ! ! A49 A(22,18,23) 116.4617 -DE/DX = 0.0 ! ! A50 A(17,23,18) 105.8362 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2882 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -161.0085 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -171.1581 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -5.4548 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -66.0293 -DE/DX = 0.0 ! ! D6 D(18,1,2,8) 99.674 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -31.5523 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 89.26 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -156.1671 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 172.1842 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -67.0036 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 47.5694 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 69.517 -DE/DX = 0.0 ! ! D14 D(18,1,6,12) -169.6707 -DE/DX = 0.0 ! ! D15 D(18,1,6,13) -55.0978 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) 57.0883 -DE/DX = 0.0 ! ! D17 D(2,1,18,22) -174.1788 -DE/DX = 0.0 ! ! D18 D(2,1,18,23) -57.3861 -DE/DX = 0.0 ! ! D19 D(6,1,18,15) -64.5826 -DE/DX = 0.0 ! ! D20 D(6,1,18,22) 64.1503 -DE/DX = 0.0 ! ! D21 D(6,1,18,23) -179.057 -DE/DX = 0.0 ! ! D22 D(7,1,18,15) 178.22 -DE/DX = 0.0 ! ! D23 D(7,1,18,22) -53.0471 -DE/DX = 0.0 ! ! D24 D(7,1,18,23) 63.7456 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0033 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 165.7583 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -165.754 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.001 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.2848 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 171.1545 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 66.0208 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 161.0142 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 5.4535 -DE/DX = 0.0 ! ! D34 D(9,3,4,15) -99.6802 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 31.5275 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 156.1437 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -89.2838 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -172.2023 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -47.5861 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 66.9864 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) -69.5299 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 55.0863 -DE/DX = 0.0 ! ! D43 D(15,4,5,14) 169.6588 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) 57.369 -DE/DX = 0.0 ! ! D45 D(3,4,15,18) -57.1042 -DE/DX = 0.0 ! ! D46 D(3,4,15,19) 174.1632 -DE/DX = 0.0 ! ! D47 D(5,4,15,16) 179.0411 -DE/DX = 0.0 ! ! D48 D(5,4,15,18) 64.568 -DE/DX = 0.0 ! ! D49 D(5,4,15,19) -64.1646 -DE/DX = 0.0 ! ! D50 D(10,4,15,16) -63.762 -DE/DX = 0.0 ! ! D51 D(10,4,15,18) -178.2352 -DE/DX = 0.0 ! ! D52 D(10,4,15,19) 53.0323 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0163 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -120.1509 -DE/DX = 0.0 ! ! D55 D(4,5,6,13) 124.1944 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -124.1621 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 115.6707 -DE/DX = 0.0 ! ! D58 D(11,5,6,13) 0.016 -DE/DX = 0.0 ! ! D59 D(14,5,6,1) 120.1838 -DE/DX = 0.0 ! ! D60 D(14,5,6,12) 0.0166 -DE/DX = 0.0 ! ! D61 D(14,5,6,13) -115.6382 -DE/DX = 0.0 ! ! D62 D(4,15,16,17) -123.806 -DE/DX = 0.0 ! ! D63 D(18,15,16,17) -10.7361 -DE/DX = 0.0 ! ! D64 D(19,15,16,17) 141.6116 -DE/DX = 0.0 ! ! D65 D(4,15,18,1) 0.0096 -DE/DX = 0.0 ! ! D66 D(4,15,18,22) -101.5701 -DE/DX = 0.0 ! ! D67 D(4,15,18,23) 109.8978 -DE/DX = 0.0 ! ! D68 D(16,15,18,1) -109.8807 -DE/DX = 0.0 ! ! D69 D(16,15,18,22) 148.5396 -DE/DX = 0.0 ! ! D70 D(16,15,18,23) 0.0076 -DE/DX = 0.0 ! ! D71 D(19,15,18,1) 101.5821 -DE/DX = 0.0 ! ! D72 D(19,15,18,22) 0.0023 -DE/DX = 0.0 ! ! D73 D(19,15,18,23) -148.5297 -DE/DX = 0.0 ! ! D74 D(15,16,17,20) 136.1479 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -102.1605 -DE/DX = 0.0 ! ! D76 D(15,16,17,23) 17.2833 -DE/DX = 0.0 ! ! D77 D(16,17,23,18) -17.2785 -DE/DX = 0.0 ! ! D78 D(20,17,23,18) -136.1437 -DE/DX = 0.0 ! ! D79 D(21,17,23,18) 102.1644 -DE/DX = 0.0 ! ! D80 D(1,18,23,17) 123.7981 -DE/DX = 0.0 ! ! D81 D(15,18,23,17) 10.7238 -DE/DX = 0.0 ! ! D82 D(22,18,23,17) -141.6191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108100 -1.365935 0.358690 2 6 0 0.784994 -0.704967 1.529496 3 6 0 0.784702 0.706468 1.529047 4 6 0 1.107462 1.366849 0.357819 5 6 0 2.115547 0.779220 -0.607869 6 6 0 2.116068 -0.778435 -0.607209 7 1 0 0.970966 -2.444929 0.306466 8 1 0 0.318099 -1.244434 2.349692 9 1 0 0.317595 1.246253 2.348913 10 1 0 0.969811 2.445745 0.304934 11 1 0 1.944303 1.171686 -1.619283 12 1 0 3.113362 -1.139034 -0.319865 13 1 0 1.945367 -1.171845 -1.618345 14 1 0 3.112690 1.140711 -0.321118 15 6 0 -0.716620 0.691149 -0.871600 16 8 0 -1.780816 1.143254 -0.094976 17 6 0 -2.578770 -0.000994 0.173000 18 6 0 -0.716061 -0.692252 -0.871224 19 1 0 -0.388754 1.345611 -1.667600 20 1 0 -2.877457 -0.000881 1.224989 21 1 0 -3.467398 -0.001430 -0.482989 22 1 0 -0.387625 -1.346856 -1.666873 23 8 0 -1.780004 -1.144823 -0.094487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401910 1.411435 0.000000 4 C 2.732784 2.401923 1.382770 0.000000 5 C 2.559468 2.922587 2.518502 1.514628 0.000000 6 C 1.514635 2.518465 2.922509 2.559455 1.557655 7 H 1.088926 2.134913 3.385365 3.814567 3.541357 8 H 2.145448 1.087077 2.167301 3.377788 4.009135 9 H 3.377782 2.167295 1.087077 2.145434 3.491892 10 H 3.814567 3.385365 2.134902 1.088927 2.218835 11 H 3.324325 3.844559 3.387194 2.155765 1.098322 12 H 2.129084 3.004971 3.499573 3.280601 2.181348 13 H 2.155773 3.387232 3.844642 3.324496 2.203787 14 H 3.280822 3.499924 3.005196 2.129092 1.098724 15 C 3.012443 3.157412 2.831486 2.301156 2.845784 16 O 3.853269 3.555026 3.067591 2.932093 3.946800 17 C 3.935804 3.694667 3.694903 3.936173 4.822355 18 C 2.300892 2.831393 3.157532 3.012587 3.201967 19 H 3.701203 3.975421 3.464686 2.518221 2.777652 20 H 4.300989 3.741926 3.742219 4.301424 5.375688 21 H 4.848245 4.756879 4.757075 4.848555 5.638642 22 H 2.518028 3.464654 3.975474 3.701197 3.450733 23 O 2.931792 3.067573 3.555398 3.853639 4.375022 6 7 8 9 10 6 C 0.000000 7 H 2.218843 0.000000 8 H 3.491863 2.458087 0.000000 9 H 4.009055 4.268876 2.490688 0.000000 10 H 3.541363 4.890674 4.268863 2.458052 0.000000 11 H 2.203808 4.211389 4.922899 4.289326 2.505089 12 H 1.098723 2.586023 3.866670 4.541837 4.223248 13 H 1.098319 2.505014 4.289357 4.923004 4.211611 14 H 2.181336 4.223465 4.542233 3.866879 2.585920 15 C 3.202141 3.751103 3.897929 3.427746 2.703126 16 O 4.375041 4.539660 4.010349 3.222814 3.069586 17 C 4.822307 4.311757 3.830924 3.831338 4.312350 18 C 2.845714 2.702756 3.427636 3.898144 3.751338 19 H 3.451106 4.484859 4.831832 4.079359 2.635694 20 H 5.375577 4.650528 3.608734 3.609280 4.651231 21 H 5.638640 5.127670 4.888674 4.889024 5.128188 22 H 2.777493 2.635450 4.079378 4.831986 4.484917 23 O 3.946707 3.069018 3.222727 4.010906 4.540176 11 12 13 14 15 11 H 0.000000 12 H 2.897345 0.000000 13 H 2.343531 1.746808 0.000000 14 H 1.746802 2.279746 2.897129 0.000000 15 C 2.805434 4.280508 3.333849 3.894708 0.000000 16 O 4.025026 5.404849 4.643789 4.898729 1.392859 17 C 5.004563 5.825668 5.004760 5.825835 2.244516 18 C 3.333376 3.894623 2.805601 4.280386 1.383401 19 H 2.340030 4.500518 3.433385 3.757007 1.081403 20 H 5.719630 6.290618 5.719732 6.290909 3.089305 21 H 5.652776 6.680356 5.653046 6.680437 2.863121 22 H 3.432668 3.756931 2.340051 4.500139 2.212275 23 O 4.643455 4.898556 4.025079 5.404949 2.259531 16 17 18 19 20 16 O 0.000000 17 C 1.420509 0.000000 18 C 2.259501 2.244532 0.000000 19 H 2.109960 3.161854 2.212290 0.000000 20 H 2.062516 1.093569 3.089294 4.046449 0.000000 21 H 2.074949 1.104528 2.863183 3.563126 1.806992 22 H 3.257682 3.161897 1.081404 2.692467 4.046452 23 O 2.288077 1.420535 1.392880 3.257686 2.062528 21 22 23 21 H 0.000000 22 H 3.563250 0.000000 23 O 2.074989 2.109960 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102627 -1.366354 0.287162 2 6 0 0.813483 -0.705456 1.466852 3 6 0 0.813741 0.705979 1.466633 4 6 0 1.103053 1.366430 0.286737 5 6 0 2.082805 0.778566 -0.707548 6 6 0 2.082723 -0.779089 -0.707146 7 1 0 0.963621 -2.445285 0.238721 8 1 0 0.370079 -1.244877 2.300012 9 1 0 0.370545 1.245811 2.299638 10 1 0 0.964372 2.445389 0.237988 11 1 0 1.882791 1.171269 -1.713574 12 1 0 3.087701 -1.140129 -0.448569 13 1 0 1.882947 -1.172262 -1.713034 14 1 0 3.087902 1.139616 -0.449445 15 6 0 -0.755795 0.691655 -0.889988 16 8 0 -1.797108 1.144048 -0.083103 17 6 0 -2.587507 0.000070 0.207461 18 6 0 -0.755776 -0.691746 -0.889845 19 1 0 -0.450623 1.346121 -1.694958 20 1 0 -2.855912 0.000124 1.267580 21 1 0 -3.494577 0.000094 -0.422784 22 1 0 -0.450547 -1.346346 -1.694685 23 8 0 -1.797194 -1.144029 -0.082996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534493 0.9990667 0.9274382 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -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 -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -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 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12042 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31432 1.32934 1.39991 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56389 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64404 1.67983 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18120 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27825 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80347 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01186 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 2 2S 0.00005 -0.00013 0.00008 -0.00040 0.00093 3 2PX 0.00000 -0.00005 -0.00004 0.00006 -0.00005 4 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 5 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 6 3S -0.00049 0.00091 -0.00054 0.00144 -0.00417 7 3PX 0.00004 0.00014 0.00018 -0.00078 0.00116 8 3PY -0.00022 0.00036 -0.00038 0.00028 -0.00133 9 3PZ -0.00001 -0.00032 -0.00029 -0.00005 -0.00027 10 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 14 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 15 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 17 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 18 2PX 0.00003 -0.00006 0.00004 0.00009 -0.00005 19 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 21 3S 0.00080 -0.00055 0.00056 0.00021 -0.00042 22 3PX -0.00007 0.00007 -0.00004 -0.00015 0.00041 23 3PY 0.00024 -0.00017 -0.00012 0.00018 -0.00110 24 3PZ -0.00024 0.00024 -0.00013 -0.00010 -0.00054 25 4XX -0.00005 0.00008 -0.00003 -0.00015 0.00015 26 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 27 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 28 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 29 4XZ 0.00000 0.00002 -0.00002 0.00003 -0.00002 30 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 31 3 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 32 2S 0.00008 -0.00003 -0.00003 -0.00021 -0.00032 33 2PX -0.00007 -0.00001 0.00004 0.00009 0.00005 34 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 35 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 36 3S -0.00089 0.00039 0.00056 0.00021 0.00042 37 3PX 0.00010 -0.00002 -0.00004 -0.00015 -0.00041 38 3PY 0.00026 -0.00011 0.00012 -0.00018 -0.00110 39 3PZ 0.00032 -0.00008 -0.00013 -0.00010 0.00054 40 4XX 0.00009 0.00000 -0.00003 -0.00015 -0.00015 41 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 42 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 43 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 44 4XZ 0.00002 0.00001 -0.00002 0.00003 0.00002 45 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 46 4 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 47 2S -0.00013 -0.00003 0.00008 -0.00040 -0.00093 48 2PX -0.00004 -0.00002 -0.00004 0.00006 0.00005 49 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 50 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 51 3S 0.00104 0.00006 -0.00054 0.00142 0.00418 52 3PX 0.00010 0.00010 0.00018 -0.00077 -0.00117 53 3PY -0.00042 0.00000 0.00038 -0.00027 -0.00133 54 3PZ -0.00027 -0.00017 -0.00029 -0.00005 0.00027 55 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 56 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 58 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 59 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 60 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 62 2S 0.00013 0.00001 -0.00005 -0.00009 -0.00007 63 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 64 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 65 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 66 3S -0.00096 -0.00002 0.00003 0.00021 -0.00052 67 3PX 0.00047 -0.00004 -0.00022 -0.00031 -0.00031 68 3PY 0.00010 -0.00014 -0.00017 0.00004 0.00019 69 3PZ -0.00017 -0.00004 0.00006 -0.00028 -0.00052 70 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 71 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00005 72 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 73 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 74 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 75 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 76 6 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 77 2S -0.00006 0.00012 -0.00005 -0.00009 0.00007 78 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 79 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 80 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 81 3S 0.00049 -0.00083 0.00003 0.00021 0.00052 82 3PX -0.00028 0.00038 -0.00022 -0.00031 0.00031 83 3PY 0.00017 -0.00001 0.00017 -0.00004 0.00019 84 3PZ 0.00005 -0.00016 0.00006 -0.00029 0.00052 85 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 86 4YY 0.00000 0.00003 -0.00003 -0.00005 0.00004 87 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 88 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 89 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 90 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00005 91 7 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 92 2S -0.00003 0.00006 -0.00012 -0.00011 0.00006 93 8 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 94 2S 0.00004 -0.00005 -0.00005 -0.00014 0.00013 95 9 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 96 2S -0.00006 0.00001 -0.00005 -0.00014 -0.00013 97 10 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 98 2S 0.00007 0.00000 -0.00012 -0.00010 -0.00006 99 11 H 1S 0.00007 0.00000 -0.00002 -0.00003 -0.00004 100 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 101 12 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 102 2S 0.00008 -0.00006 0.00011 0.00031 -0.00036 103 13 H 1S -0.00004 0.00006 -0.00002 -0.00003 0.00004 104 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 106 2S -0.00010 0.00003 0.00011 0.00031 0.00036 107 15 C 1S 0.00001 0.00000 -0.00012 0.70056 0.70384 108 2S 0.00026 0.00014 -0.00037 0.03453 0.03569 109 2PX -0.00026 -0.00002 -0.00006 -0.00042 -0.00032 110 2PY 0.00014 0.00007 0.00013 0.00028 -0.00006 111 2PZ 0.00022 0.00004 0.00003 0.00052 0.00061 112 3S -0.00206 -0.00035 0.00100 -0.00723 -0.01892 113 3PX 0.00111 -0.00020 -0.00084 -0.00005 -0.00002 114 3PY -0.00065 -0.00020 -0.00051 -0.00056 0.00447 115 3PZ -0.00103 0.00015 0.00071 -0.00059 -0.00249 116 4XX 0.00010 0.00000 0.00012 -0.00637 -0.00612 117 4YY 0.00012 -0.00008 -0.00003 -0.00641 -0.00591 118 4ZZ 0.00006 -0.00003 -0.00006 -0.00633 -0.00609 119 4XY -0.00006 -0.00004 0.00004 -0.00009 0.00004 120 4XZ -0.00007 -0.00001 -0.00017 -0.00020 -0.00020 121 4YZ 0.00006 0.00005 0.00001 -0.00008 -0.00001 122 16 O 1S 0.95536 0.26974 -0.00006 -0.00003 -0.00013 123 2S 0.02476 0.00707 0.00005 0.00011 -0.00031 124 2PX 0.00012 0.00002 0.00010 -0.00010 -0.00007 125 2PY -0.00085 -0.00021 0.00000 -0.00004 0.00003 126 2PZ -0.00030 -0.00008 -0.00005 0.00003 0.00003 127 3S 0.01273 0.00332 0.00094 -0.00009 0.00324 128 3PX 0.00031 0.00002 -0.00058 0.00043 0.00052 129 3PY -0.00035 -0.00019 0.00045 0.00072 -0.00023 130 3PZ -0.00022 0.00003 0.00039 0.00015 -0.00001 131 4XX -0.00791 -0.00223 -0.00014 -0.00015 -0.00034 132 4YY -0.00796 -0.00229 -0.00049 -0.00001 -0.00036 133 4ZZ -0.00791 -0.00218 0.00005 -0.00005 -0.00033 134 4XY -0.00003 0.00000 -0.00025 0.00004 0.00016 135 4XZ 0.00002 0.00002 0.00017 0.00030 0.00037 136 4YZ -0.00001 -0.00001 0.00004 -0.00014 -0.00014 137 17 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 138 2S 0.00018 0.00032 0.04865 -0.00053 0.00000 139 2PX 0.00013 0.00024 0.00093 0.00014 0.00000 140 2PY 0.00038 -0.00021 0.00000 0.00000 -0.00006 141 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 142 3S -0.00135 -0.00242 -0.01346 0.00269 0.00001 143 3PX -0.00040 -0.00071 -0.00021 0.00125 0.00000 144 3PY -0.00103 0.00058 0.00000 0.00000 -0.00003 145 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 146 4XX 0.00007 0.00013 -0.00874 0.00018 0.00000 147 4YY 0.00018 0.00033 -0.00875 0.00004 0.00000 148 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 149 4XY 0.00017 -0.00009 0.00000 0.00000 0.00004 150 4XZ -0.00003 -0.00005 -0.00006 -0.00017 0.00000 151 4YZ -0.00005 0.00003 0.00000 0.00000 -0.00006 152 18 C 1S -0.00001 0.00000 -0.00012 0.70350 -0.70091 153 2S -0.00002 0.00029 -0.00037 0.03467 -0.03555 154 2PX 0.00012 -0.00023 -0.00006 -0.00042 0.00032 155 2PY 0.00002 -0.00015 -0.00013 -0.00028 -0.00007 156 2PZ -0.00009 0.00021 0.00003 0.00052 -0.00061 157 3S 0.00078 -0.00194 0.00100 -0.00731 0.01889 158 3PX -0.00075 0.00085 -0.00084 -0.00005 0.00001 159 3PY -0.00017 0.00066 0.00051 0.00054 0.00447 160 3PZ 0.00067 -0.00079 0.00071 -0.00060 0.00249 161 4XX -0.00005 0.00009 0.00012 -0.00639 0.00610 162 4YY -0.00013 0.00006 -0.00003 -0.00644 0.00588 163 4ZZ -0.00006 0.00003 -0.00006 -0.00636 0.00606 164 4XY 0.00000 0.00008 -0.00004 0.00009 0.00004 165 4XZ 0.00003 -0.00006 -0.00017 -0.00020 0.00020 166 4YZ -0.00001 -0.00007 -0.00001 0.00008 -0.00001 167 19 H 1S 0.00007 0.00009 0.00006 -0.00027 -0.00008 168 2S -0.00002 0.00010 0.00031 0.00162 0.00089 169 20 H 1S 0.00008 0.00015 -0.00017 -0.00001 0.00000 170 2S 0.00007 0.00012 0.00248 0.00023 0.00000 171 21 H 1S 0.00006 0.00011 -0.00010 -0.00021 0.00000 172 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 173 22 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 174 2S 0.00009 0.00003 0.00031 0.00163 -0.00088 175 23 O 1S -0.26972 0.95536 -0.00006 -0.00003 0.00013 176 2S -0.00692 0.02480 0.00005 0.00011 0.00031 177 2PX -0.00005 0.00012 0.00010 -0.00010 0.00007 178 2PY -0.00026 0.00084 0.00000 0.00004 0.00003 179 2PZ 0.00009 -0.00030 -0.00005 0.00003 -0.00003 180 3S -0.00383 0.01259 0.00094 -0.00007 -0.00324 181 3PX -0.00014 0.00027 -0.00058 0.00043 -0.00052 182 3PY -0.00002 0.00039 -0.00045 -0.00072 -0.00023 183 3PZ 0.00014 -0.00017 0.00039 0.00015 0.00001 184 4XX 0.00224 -0.00791 -0.00014 -0.00015 0.00034 185 4YY 0.00222 -0.00798 -0.00049 -0.00001 0.00036 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176 2S 0.00057 0.00000 0.00002 -0.00006 -0.00110 177 2PX 0.00102 0.00000 0.00009 0.00000 0.00071 178 2PY 0.00016 0.00000 0.00014 -0.00004 -0.00113 179 2PZ 0.00003 0.00000 -0.00001 -0.00019 -0.00457 180 3S 0.00077 0.00001 -0.00002 -0.00220 -0.00660 181 3PX 0.00057 0.00002 0.00085 0.00067 0.00501 182 3PY 0.00048 0.00003 0.00113 -0.00045 -0.00347 183 3PZ 0.00000 0.00001 -0.00016 -0.00420 -0.01726 184 4XX -0.00002 0.00000 0.00000 0.00001 -0.00005 185 4YY 0.00001 0.00000 0.00002 0.00000 -0.00021 186 4ZZ -0.00001 0.00000 0.00000 0.00005 0.00068 187 4XY -0.00003 0.00000 0.00000 0.00001 0.00002 188 4XZ 0.00000 0.00000 0.00000 0.00006 0.00016 189 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00006 171 172 173 174 175 171 21 H 1S 0.22403 172 2S 0.12519 0.21156 173 22 H 1S 0.00000 0.00002 0.21513 174 2S 0.00002 0.00068 0.10465 0.14253 175 23 O 1S 0.00000 0.00001 0.00000 0.00013 2.07561 176 2S -0.00004 -0.00042 -0.00005 -0.00188 -0.04155 177 2PX -0.00022 -0.00591 -0.00002 -0.00014 0.00000 178 2PY 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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 0.23555 182 3PY 0.00000 0.27449 183 3PZ 0.00000 0.00000 0.33564 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 1.99262 2 2S 0.70375 3 2PX 0.60228 4 2PY 0.72574 5 2PZ 0.69715 6 3S 0.58679 7 3PX 0.33966 8 3PY 0.24545 9 3PZ 0.24620 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60697 19 2PY 0.74878 20 2PZ 0.72128 21 3S 0.49775 22 3PX 0.40281 23 3PY 0.20001 24 3PZ 0.21534 25 4XX -0.01974 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99196 32 2S 0.70788 33 2PX 0.60696 34 2PY 0.74878 35 2PZ 0.72129 36 3S 0.49775 37 3PX 0.40281 38 3PY 0.20002 39 3PZ 0.21532 40 4XX -0.01975 41 4YY 0.00166 42 4ZZ 0.00312 43 4XY 0.00646 44 4XZ 0.00532 45 4YZ 0.01200 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60225 49 2PY 0.72573 50 2PZ 0.69719 51 3S 0.58678 52 3PX 0.33974 53 3PY 0.24541 54 3PZ 0.24617 55 4XX -0.01607 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70887 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31163 68 3PY 0.27241 69 3PZ 0.30476 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00535 75 4YZ 0.00752 76 6 C 1S 1.99218 77 2S 0.68146 78 2PX 0.70886 79 2PY 0.68425 80 2PZ 0.71024 81 3S 0.58576 82 3PX 0.31161 83 3PY 0.27243 84 3PZ 0.30475 85 4XX 0.00442 86 4YY -0.00230 87 4ZZ 0.00462 88 4XY 0.00713 89 4XZ 0.00536 90 4YZ 0.00752 91 7 H 1S 0.53316 92 2S 0.34211 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53326 96 2S 0.34344 97 10 H 1S 0.53316 98 2S 0.34212 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75456 111 2PZ 0.64392 112 3S 0.48906 113 3PX 0.27376 114 3PY 0.17607 115 3PZ 0.24777 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00146 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 O 1S 1.99235 123 2S 0.89849 124 2PX 0.90462 125 2PY 0.96626 126 2PZ 1.04401 127 3S 1.01130 128 3PX 0.48632 129 3PY 0.56110 130 3PZ 0.60065 131 4XX 0.00299 132 4YY -0.00142 133 4ZZ -0.00756 134 4XY 0.00877 135 4XZ 0.00462 136 4YZ 0.00584 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67631 140 2PY 0.53364 141 2PZ 0.77483 142 3S 0.44898 143 3PX 0.18879 144 3PY 0.10122 145 3PZ 0.28846 146 4XX 0.00761 147 4YY 0.00402 148 4ZZ 0.01050 149 4XY 0.02513 150 4XZ 0.01633 151 4YZ 0.01270 152 18 C 1S 1.99220 153 2S 0.70368 154 2PX 0.60644 155 2PY 0.75458 156 2PZ 0.64390 157 3S 0.48908 158 3PX 0.27372 159 3PY 0.17607 160 3PZ 0.24781 161 4XX -0.00673 162 4YY 0.00492 163 4ZZ -0.00147 164 4XY 0.01211 165 4XZ 0.01183 166 4YZ 0.01347 167 19 H 1S 0.52886 168 2S 0.31107 169 20 H 1S 0.54104 170 2S 0.30637 171 21 H 1S 0.54065 172 2S 0.33334 173 22 H 1S 0.52886 174 2S 0.31107 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90460 178 2PY 0.96623 179 2PZ 1.04404 180 3S 1.01132 181 3PX 0.48632 182 3PY 0.56109 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 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 4.996781 0.567544 -0.040452 -0.023077 -0.035088 0.371230 2 C 0.567544 4.863765 0.513843 -0.040452 -0.030120 -0.024795 3 C -0.040452 0.513843 4.863705 0.567572 -0.024796 -0.030114 4 C -0.023077 -0.040452 0.567572 4.996719 0.371248 -0.035094 5 C -0.035088 -0.030120 -0.024796 0.371248 5.075072 0.329148 6 C 0.371230 -0.024795 -0.030114 -0.035094 0.329148 5.075088 7 H 0.361728 -0.038390 0.007059 0.000197 0.005215 -0.053190 8 H -0.049076 0.366956 -0.050069 0.005862 -0.000116 0.005622 9 H 0.005863 -0.050070 0.366953 -0.049075 0.005622 -0.000116 10 H 0.000197 0.007059 -0.038391 0.361728 -0.053192 0.005215 11 H 0.001628 0.000899 0.003489 -0.037710 0.356908 -0.028743 12 H -0.034289 -0.005808 0.001828 0.002204 -0.035153 0.368642 13 H -0.037707 0.003490 0.000899 0.001630 -0.028746 0.356914 14 H 0.002207 0.001826 -0.005804 -0.034290 0.368643 -0.035155 15 C -0.005101 -0.027144 -0.014273 0.108674 -0.016322 -0.008677 16 O -0.000064 0.002497 0.001625 -0.020439 0.000366 0.000172 17 C 0.001062 0.002095 0.002093 0.001062 0.000003 0.000003 18 C 0.108690 -0.014286 -0.027135 -0.005096 -0.008675 -0.016339 19 H 0.001567 0.001156 -0.000242 -0.025381 -0.002067 0.000178 20 H 0.000223 -0.000026 -0.000027 0.000223 -0.000003 -0.000003 21 H -0.000104 0.000173 0.000173 -0.000104 0.000003 0.000003 22 H -0.025392 -0.000241 0.001155 0.001566 0.000177 -0.002064 23 O -0.020452 0.001624 0.002492 -0.000062 0.000171 0.000367 7 8 9 10 11 12 1 C 0.361728 -0.049076 0.005863 0.000197 0.001628 -0.034289 2 C -0.038390 0.366956 -0.050070 0.007059 0.000899 -0.005808 3 C 0.007059 -0.050069 0.366953 -0.038391 0.003489 0.001828 4 C 0.000197 0.005862 -0.049075 0.361728 -0.037710 0.002204 5 C 0.005215 -0.000116 0.005622 -0.053192 0.356908 -0.035153 6 C -0.053190 0.005622 -0.000116 0.005215 -0.028743 0.368642 7 H 0.610151 -0.007911 -0.000146 -0.000003 -0.000165 -0.000542 8 H -0.007911 0.612030 -0.007056 -0.000146 0.000016 -0.000064 9 H -0.000146 -0.007056 0.612034 -0.007911 -0.000185 -0.000002 10 H -0.000003 -0.000146 -0.007911 0.610158 -0.001210 -0.000109 11 H -0.000165 0.000016 -0.000185 -0.001210 0.625252 0.004712 12 H -0.000542 -0.000064 -0.000002 -0.000109 0.004712 0.601468 13 H -0.001213 -0.000185 0.000016 -0.000165 -0.011487 -0.043447 14 H -0.000109 -0.000002 -0.000064 -0.000543 -0.043451 -0.010679 15 C 0.000945 0.000247 0.000046 -0.008922 -0.005289 0.000388 16 O -0.000014 -0.000013 0.000455 0.000694 0.000142 -0.000001 17 C -0.000074 0.000109 0.000109 -0.000074 -0.000011 0.000000 18 C -0.008929 0.000046 0.000247 0.000944 0.000464 0.002107 19 H -0.000045 0.000012 -0.000105 0.000008 0.007912 0.000014 20 H 0.000003 0.000088 0.000087 0.000003 -0.000001 0.000000 21 H 0.000000 0.000002 0.000002 0.000000 0.000001 0.000000 22 H 0.000006 -0.000105 0.000012 -0.000045 -0.000511 -0.000275 23 O 0.000695 0.000455 -0.000013 -0.000014 -0.000004 -0.000024 13 14 15 16 17 18 1 C -0.037707 0.002207 -0.005101 -0.000064 0.001062 0.108690 2 C 0.003490 0.001826 -0.027144 0.002497 0.002095 -0.014286 3 C 0.000899 -0.005804 -0.014273 0.001625 0.002093 -0.027135 4 C 0.001630 -0.034290 0.108674 -0.020439 0.001062 -0.005096 5 C -0.028746 0.368643 -0.016322 0.000366 0.000003 -0.008675 6 C 0.356914 -0.035155 -0.008677 0.000172 0.000003 -0.016339 7 H -0.001213 -0.000109 0.000945 -0.000014 -0.000074 -0.008929 8 H -0.000185 -0.000002 0.000247 -0.000013 0.000109 0.000046 9 H 0.000016 -0.000064 0.000046 0.000455 0.000109 0.000247 10 H -0.000165 -0.000543 -0.008922 0.000694 -0.000074 0.000944 11 H -0.011487 -0.043451 -0.005289 0.000142 -0.000011 0.000464 12 H -0.043447 -0.010679 0.000388 -0.000001 0.000000 0.002107 13 H 0.625239 0.004710 0.000464 -0.000004 -0.000011 -0.005287 14 H 0.004710 0.601476 0.002106 -0.000024 0.000000 0.000388 15 C 0.000464 0.002106 4.925827 0.232652 -0.062515 0.511377 16 O -0.000004 -0.000024 0.232652 8.198851 0.265675 -0.040898 17 C -0.000011 0.000000 -0.062515 0.265675 4.653404 -0.062512 18 C -0.005287 0.000388 0.511377 -0.040898 -0.062512 4.925854 19 H -0.000510 -0.000275 0.363412 -0.034865 0.005511 -0.045554 20 H -0.000001 0.000000 0.005088 -0.034078 0.370048 0.005085 21 H 0.000001 0.000000 0.005052 -0.050475 0.344921 0.005053 22 H 0.007911 0.000014 -0.045550 0.002095 0.005511 0.363410 23 O 0.000142 -0.000001 -0.040899 -0.046021 0.265665 0.232643 19 20 21 22 23 1 C 0.001567 0.000223 -0.000104 -0.025392 -0.020452 2 C 0.001156 -0.000026 0.000173 -0.000241 0.001624 3 C -0.000242 -0.000027 0.000173 0.001155 0.002492 4 C -0.025381 0.000223 -0.000104 0.001566 -0.000062 5 C -0.002067 -0.000003 0.000003 0.000177 0.000171 6 C 0.000178 -0.000003 0.000003 -0.002064 0.000367 7 H -0.000045 0.000003 0.000000 0.000006 0.000695 8 H 0.000012 0.000088 0.000002 -0.000105 0.000455 9 H -0.000105 0.000087 0.000002 0.000012 -0.000013 10 H 0.000008 0.000003 0.000000 -0.000045 -0.000014 11 H 0.007912 -0.000001 0.000001 -0.000511 -0.000004 12 H 0.000014 0.000000 0.000000 -0.000275 -0.000024 13 H -0.000510 -0.000001 0.000001 0.007911 0.000142 14 H -0.000275 0.000000 0.000000 0.000014 -0.000001 15 C 0.363412 0.005088 0.005052 -0.045550 -0.040899 16 O -0.034865 -0.034078 -0.050475 0.002095 -0.046021 17 C 0.005511 0.370048 0.344921 0.005511 0.265665 18 C -0.045554 0.005085 0.005053 0.363410 0.232643 19 H 0.566949 -0.000316 0.000722 -0.000242 0.002094 20 H -0.000316 0.603058 -0.067642 -0.000316 -0.034078 21 H 0.000722 -0.067642 0.685962 0.000722 -0.050473 22 H -0.000242 -0.000316 0.000722 0.566959 -0.034865 23 O 0.002094 -0.034078 -0.050473 -0.034865 8.198907 Mulliken charges: 1 1 C -0.147917 2 C -0.101592 3 C -0.101584 4 C -0.147905 5 C -0.278297 6 C -0.278291 7 H 0.124731 8 H 0.123300 9 H 0.123299 10 H 0.124720 11 H 0.127345 12 H 0.149030 13 H 0.127346 14 H 0.149025 15 C 0.078414 16 O -0.478329 17 C 0.207923 18 C 0.078404 19 H 0.160068 20 H 0.152581 21 H 0.126011 22 H 0.160068 23 O -0.478350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023186 2 C 0.021708 3 C 0.021715 4 C -0.023185 5 C -0.001927 6 C -0.001916 15 C 0.238482 16 O -0.478329 17 C 0.486515 18 C 0.238472 23 O -0.478350 Electronic spatial extent (au): = 1485.1531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3030 ZZ= -62.1439 XY= -0.0006 XZ= -2.8240 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0006 XZ= -2.8240 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7704 YYY= 0.0000 ZZZ= -0.9033 XYY= 4.0794 XXY= 0.0019 XXZ= 0.4499 XZZ= -11.0204 YZZ= 0.0015 YYZ= -2.8063 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8876 YYYY= -453.5170 ZZZZ= -374.8132 XXXY= -0.0080 XXXZ= -18.8581 YYYX= 0.0030 YYYZ= 0.0012 ZZZX= -10.3971 ZZZY= 0.0008 XXYY= -281.2201 XXZZ= -255.2238 YYZZ= -134.4991 XXYZ= -0.0018 YYXZ= -1.1863 ZZXY= -0.0004 N-N= 6.491478361046D+02 E-N=-2.463403484706D+03 KE= 4.958692621377D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026253 2 O -19.168140 29.026367 3 O -10.286019 15.888300 4 O -10.237378 15.880867 5 O -10.236770 15.892191 6 O -10.185785 15.881676 7 O -10.185614 15.887770 8 O -10.184999 15.891303 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102108 2.290461 13 O -1.006400 2.783782 14 O -0.830584 1.393774 15 O -0.761097 1.732919 16 O -0.735994 1.473516 17 O -0.729959 1.511907 18 O -0.641461 1.871413 19 O -0.607846 1.696080 20 O -0.606734 1.505791 21 O -0.585296 1.405905 22 O -0.528806 1.344199 23 O -0.500669 1.235661 24 O -0.494693 0.988534 25 O -0.470843 1.372468 26 O -0.453093 1.129660 27 O -0.451443 1.558062 28 O -0.439885 1.455839 29 O -0.408474 1.373782 30 O -0.397518 1.222883 31 O -0.388483 1.335067 32 O -0.379527 1.738234 33 O -0.362683 1.577384 34 O -0.351209 2.030112 35 O -0.345827 1.372123 36 O -0.328492 2.080037 37 O -0.322520 1.474927 38 O -0.317249 1.376128 39 O -0.274646 1.485758 40 O -0.196483 1.364466 41 O -0.190521 1.731218 42 V -0.004620 1.485931 43 V 0.015432 1.609495 44 V 0.081002 0.915251 45 V 0.109308 1.687715 46 V 0.112675 1.183787 47 V 0.119653 0.934089 48 V 0.130578 1.027795 49 V 0.133833 1.168485 50 V 0.145668 1.769734 51 V 0.154504 1.476327 52 V 0.169648 1.340516 53 V 0.171649 1.166080 54 V 0.175192 1.480614 55 V 0.180015 1.673786 56 V 0.197234 1.280034 57 V 0.202999 1.210215 58 V 0.212513 2.247493 59 V 0.242897 1.377343 60 V 0.243186 1.426371 61 V 0.247892 1.298392 62 V 0.305768 1.659873 63 V 0.317430 1.461582 64 V 0.328663 1.784491 65 V 0.375846 2.420497 66 V 0.435524 1.974856 67 V 0.470781 1.836083 68 V 0.482678 1.849484 69 V 0.487318 1.723678 70 V 0.505739 1.943732 71 V 0.530409 2.088827 72 V 0.534102 2.108964 73 V 0.546821 2.682747 74 V 0.570171 2.010567 75 V 0.573647 2.105144 76 V 0.582499 1.893003 77 V 0.582920 2.333115 78 V 0.605967 2.037528 79 V 0.626450 1.941508 80 V 0.646686 2.544738 81 V 0.651717 2.585745 82 V 0.680286 2.396480 83 V 0.691768 2.207404 84 V 0.725479 2.419980 85 V 0.738151 2.502925 86 V 0.747093 2.102192 87 V 0.763058 2.595455 88 V 0.804860 2.689973 89 V 0.813022 2.493309 90 V 0.824740 2.636304 91 V 0.835675 2.550326 92 V 0.847819 2.543907 93 V 0.849115 2.717482 94 V 0.859123 2.467491 95 V 0.866605 2.758922 96 V 0.882307 2.477174 97 V 0.888054 2.763388 98 V 0.891082 2.716576 99 V 0.897255 2.421031 100 V 0.904018 2.640377 101 V 0.919498 2.645914 102 V 0.950555 2.581714 103 V 0.962274 2.723194 104 V 0.973372 2.502560 105 V 0.985598 2.701989 106 V 1.011350 2.626744 107 V 1.053442 2.444052 108 V 1.076132 2.863381 109 V 1.120419 2.670378 110 V 1.129683 2.448717 111 V 1.140316 2.491348 112 V 1.148120 2.912288 113 V 1.199608 2.731553 114 V 1.202991 2.410065 115 V 1.251521 2.443018 116 V 1.289979 2.615085 117 V 1.314318 3.087900 118 V 1.329338 2.513783 119 V 1.399911 2.550912 120 V 1.415038 2.593786 121 V 1.441401 2.613845 122 V 1.462975 2.614752 123 V 1.486726 2.665724 124 V 1.533137 2.751275 125 V 1.563894 2.815518 126 V 1.584145 2.784688 127 V 1.629000 2.826456 128 V 1.644037 2.794681 129 V 1.679832 2.875042 130 V 1.732432 2.883913 131 V 1.746838 2.873342 132 V 1.759798 3.108734 133 V 1.792169 3.008127 134 V 1.857995 3.081152 135 V 1.870885 3.167660 136 V 1.893829 3.375164 137 V 1.898634 3.265977 138 V 1.944173 3.272821 139 V 1.961289 3.454038 140 V 1.963134 3.440034 141 V 1.988863 3.731223 142 V 2.013170 3.677527 143 V 2.015466 3.676425 144 V 2.023239 3.500490 145 V 2.059271 3.569035 146 V 2.077820 3.498410 147 V 2.098813 3.469718 148 V 2.113561 3.535478 149 V 2.181203 3.674484 150 V 2.183703 3.631512 151 V 2.237852 3.551354 152 V 2.261897 3.625844 153 V 2.278249 3.581009 154 V 2.279638 3.533995 155 V 2.316289 3.724521 156 V 2.318616 3.591503 157 V 2.372402 3.754126 158 V 2.414594 3.847201 159 V 2.448604 3.809399 160 V 2.459892 3.794913 161 V 2.464060 3.874394 162 V 2.482323 3.840134 163 V 2.510894 4.035261 164 V 2.550389 3.953444 165 V 2.590768 4.382788 166 V 2.633652 4.414816 167 V 2.648755 4.252936 168 V 2.674131 4.230549 169 V 2.691906 4.389540 170 V 2.701516 4.314807 171 V 2.754769 4.306859 172 V 2.767572 4.287552 173 V 2.803468 4.638554 174 V 2.888691 4.501853 175 V 2.896754 4.660103 176 V 2.943394 4.756896 177 V 3.132758 4.935462 178 V 3.137583 4.878450 179 V 4.011858 10.923832 180 V 4.124324 10.774061 181 V 4.127735 10.127348 182 V 4.223117 10.317877 183 V 4.288369 10.231853 184 V 4.360769 10.435659 185 V 4.379919 10.329830 186 V 4.448625 10.394589 187 V 4.509002 10.502699 188 V 4.603264 10.567494 189 V 4.870960 11.529684 Total kinetic energy from orbitals= 4.958692621377D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C9H12O2|NA2615|13-D ec-2017|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,1.1080999565,-1.3659348723,0.3586904837|C,0.7849939251,-0.70496712 81,1.5294958421|C,0.7847021855,0.7064676835,1.5290468462|C,1.107462099 7,1.366849104,0.3578191797|C,2.1155474077,0.7792201168,-0.6078694488|C ,2.1160680936,-0.7784349294,-0.6072090459|H,0.9709656975,-2.4449286396 ,0.3064660082|H,0.3180992189,-1.2444343248,2.3496915255|H,0.3175952428 ,1.2462531583,2.3489126868|H,0.9698107484,2.4457453327,0.3049335423|H, 1.9443034766,1.171686106,-1.6192825543|H,3.1133618069,-1.1390339012,-0 .3198654051|H,1.9453671748,-1.1718448228,-1.6183446907|H,3.1126896563, 1.1407112702,-0.32111807|C,-0.7166204371,0.6911491826,-0.8716001916|O, -1.7808162868,1.1432540585,-0.0949757197|C,-2.5787695857,-0.0009940608 ,0.1730004245|C,-0.7160610236,-0.6922515533,-0.8712242348|H,-0.3887538 932,1.3456108603,-1.6675997157|H,-2.8774567598,-0.0008811195,1.2249890 553|H,-3.4673979343,-0.0014296544,-0.4829893876|H,-0.3876251233,-1.346 8561518,-1.6668728624|O,-1.7800036468,-1.144822715,-0.0944872675||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.322e-009|RMSF=2. 723e-006|Dipole=0.0624628,-0.0000582,-0.4249091|Quadrupole=0.4515551,- 1.7112681,1.259713,0.0000604,-2.1261941,-0.0001699|PG=C01 [X(C9H12O2)] ||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 45 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 18:20:20 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1080999565,-1.3659348723,0.3586904837 C,0,0.7849939251,-0.7049671281,1.5294958421 C,0,0.7847021855,0.7064676835,1.5290468462 C,0,1.1074620997,1.366849104,0.3578191797 C,0,2.1155474077,0.7792201168,-0.6078694488 C,0,2.1160680936,-0.7784349294,-0.6072090459 H,0,0.9709656975,-2.4449286396,0.3064660082 H,0,0.3180992189,-1.2444343248,2.3496915255 H,0,0.3175952428,1.2462531583,2.3489126868 H,0,0.9698107484,2.4457453327,0.3049335423 H,0,1.9443034766,1.171686106,-1.6192825543 H,0,3.1133618069,-1.1390339012,-0.3198654051 H,0,1.9453671748,-1.1718448228,-1.6183446907 H,0,3.1126896563,1.1407112702,-0.32111807 C,0,-0.7166204371,0.6911491826,-0.8716001916 O,0,-1.7808162868,1.1432540585,-0.0949757197 C,0,-2.5787695857,-0.0009940608,0.1730004245 C,0,-0.7160610236,-0.6922515533,-0.8712242348 H,0,-0.3887538932,1.3456108603,-1.6675997157 H,0,-2.8774567598,-0.0008811195,1.2249890553 H,0,-3.4673979343,-0.0014296544,-0.4829893876 H,0,-0.3876251233,-1.3468561518,-1.6668728624 O,0,-1.7800036468,-1.144822715,-0.0944872675 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5146 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.3009 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4114 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5146 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.3012 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5577 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0814 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0936 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.1045 calculate D2E/DX2 analytically ! ! R23 R(17,23) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.667 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0009 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 97.3189 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 115.9488 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 94.195 calculate D2E/DX2 analytically ! ! A6 A(7,1,18) 99.4765 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5405 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.1315 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.7625 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.5418 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 119.7619 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.1304 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6707 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.0 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 97.3119 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 115.9486 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 94.188 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 99.4845 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8252 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.1647 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 108.0585 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.9636 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.1836 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3234 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8258 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 108.0575 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 110.1649 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.1846 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 110.9621 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 105.3242 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 102.2651 calculate D2E/DX2 analytically ! ! A32 A(4,15,18) 107.0478 calculate D2E/DX2 analytically ! ! A33 A(4,15,19) 88.5802 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 108.9501 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 116.4634 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 127.2486 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 105.8376 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 109.5616 calculate D2E/DX2 analytically ! ! A39 A(16,17,21) 109.8899 calculate D2E/DX2 analytically ! ! A40 A(16,17,23) 107.291 calculate D2E/DX2 analytically ! ! A41 A(20,17,21) 110.5843 calculate D2E/DX2 analytically ! ! A42 A(20,17,23) 109.5607 calculate D2E/DX2 analytically ! ! A43 A(21,17,23) 109.8913 calculate D2E/DX2 analytically ! ! A44 A(1,18,15) 107.0531 calculate D2E/DX2 analytically ! ! A45 A(1,18,22) 88.5829 calculate D2E/DX2 analytically ! ! A46 A(1,18,23) 102.2608 calculate D2E/DX2 analytically ! ! A47 A(15,18,22) 127.2469 calculate D2E/DX2 analytically ! ! A48 A(15,18,23) 108.951 calculate D2E/DX2 analytically ! ! A49 A(22,18,23) 116.4617 calculate D2E/DX2 analytically ! ! A50 A(17,23,18) 105.8362 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.2882 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -161.0085 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -171.1581 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -5.4548 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -66.0293 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,8) 99.674 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -31.5523 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 89.26 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -156.1671 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 172.1842 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -67.0036 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 47.5694 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 69.517 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,12) -169.6707 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,13) -55.0978 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,15) 57.0883 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,22) -174.1788 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,23) -57.3861 calculate D2E/DX2 analytically ! ! D19 D(6,1,18,15) -64.5826 calculate D2E/DX2 analytically ! ! D20 D(6,1,18,22) 64.1503 calculate D2E/DX2 analytically ! ! D21 D(6,1,18,23) -179.057 calculate D2E/DX2 analytically ! ! D22 D(7,1,18,15) 178.22 calculate D2E/DX2 analytically ! ! D23 D(7,1,18,22) -53.0471 calculate D2E/DX2 analytically ! ! D24 D(7,1,18,23) 63.7456 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0033 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 165.7583 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -165.754 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 0.001 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -33.2848 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 171.1545 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,15) 66.0208 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 161.0142 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 5.4535 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,15) -99.6802 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 31.5275 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 156.1437 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -89.2838 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -172.2023 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -47.5861 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 66.9864 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,6) -69.5299 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,11) 55.0863 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,14) 169.6588 calculate D2E/DX2 analytically ! ! D44 D(3,4,15,16) 57.369 calculate D2E/DX2 analytically ! ! D45 D(3,4,15,18) -57.1042 calculate D2E/DX2 analytically ! ! D46 D(3,4,15,19) 174.1632 calculate D2E/DX2 analytically ! ! D47 D(5,4,15,16) 179.0411 calculate D2E/DX2 analytically ! ! D48 D(5,4,15,18) 64.568 calculate D2E/DX2 analytically ! ! D49 D(5,4,15,19) -64.1646 calculate D2E/DX2 analytically ! ! D50 D(10,4,15,16) -63.762 calculate D2E/DX2 analytically ! ! D51 D(10,4,15,18) -178.2352 calculate D2E/DX2 analytically ! ! D52 D(10,4,15,19) 53.0323 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0163 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -120.1509 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,13) 124.1944 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -124.1621 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 115.6707 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,13) 0.016 calculate D2E/DX2 analytically ! ! D59 D(14,5,6,1) 120.1838 calculate D2E/DX2 analytically ! ! D60 D(14,5,6,12) 0.0166 calculate D2E/DX2 analytically ! ! D61 D(14,5,6,13) -115.6382 calculate D2E/DX2 analytically ! ! D62 D(4,15,16,17) -123.806 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,17) -10.7361 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,17) 141.6116 calculate D2E/DX2 analytically ! ! D65 D(4,15,18,1) 0.0096 calculate D2E/DX2 analytically ! ! D66 D(4,15,18,22) -101.5701 calculate D2E/DX2 analytically ! ! D67 D(4,15,18,23) 109.8978 calculate D2E/DX2 analytically ! ! D68 D(16,15,18,1) -109.8807 calculate D2E/DX2 analytically ! ! D69 D(16,15,18,22) 148.5396 calculate D2E/DX2 analytically ! ! D70 D(16,15,18,23) 0.0076 calculate D2E/DX2 analytically ! ! D71 D(19,15,18,1) 101.5821 calculate D2E/DX2 analytically ! ! D72 D(19,15,18,22) 0.0023 calculate D2E/DX2 analytically ! ! D73 D(19,15,18,23) -148.5297 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,20) 136.1479 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -102.1605 calculate D2E/DX2 analytically ! ! D76 D(15,16,17,23) 17.2833 calculate D2E/DX2 analytically ! ! D77 D(16,17,23,18) -17.2785 calculate D2E/DX2 analytically ! ! D78 D(20,17,23,18) -136.1437 calculate D2E/DX2 analytically ! ! D79 D(21,17,23,18) 102.1644 calculate D2E/DX2 analytically ! ! D80 D(1,18,23,17) 123.7981 calculate D2E/DX2 analytically ! ! D81 D(15,18,23,17) 10.7238 calculate D2E/DX2 analytically ! ! D82 D(22,18,23,17) -141.6191 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 1.108100 -1.365935 0.358690 2 6 0 0.784994 -0.704967 1.529496 3 6 0 0.784702 0.706468 1.529047 4 6 0 1.107462 1.366849 0.357819 5 6 0 2.115547 0.779220 -0.607869 6 6 0 2.116068 -0.778435 -0.607209 7 1 0 0.970966 -2.444929 0.306466 8 1 0 0.318099 -1.244434 2.349692 9 1 0 0.317595 1.246253 2.348913 10 1 0 0.969811 2.445745 0.304934 11 1 0 1.944303 1.171686 -1.619283 12 1 0 3.113362 -1.139034 -0.319865 13 1 0 1.945367 -1.171845 -1.618345 14 1 0 3.112690 1.140711 -0.321118 15 6 0 -0.716620 0.691149 -0.871600 16 8 0 -1.780816 1.143254 -0.094976 17 6 0 -2.578770 -0.000994 0.173000 18 6 0 -0.716061 -0.692252 -0.871224 19 1 0 -0.388754 1.345611 -1.667600 20 1 0 -2.877457 -0.000881 1.224989 21 1 0 -3.467398 -0.001430 -0.482989 22 1 0 -0.387625 -1.346856 -1.666873 23 8 0 -1.780004 -1.144823 -0.094487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401910 1.411435 0.000000 4 C 2.732784 2.401923 1.382770 0.000000 5 C 2.559468 2.922587 2.518502 1.514628 0.000000 6 C 1.514635 2.518465 2.922509 2.559455 1.557655 7 H 1.088926 2.134913 3.385365 3.814567 3.541357 8 H 2.145448 1.087077 2.167301 3.377788 4.009135 9 H 3.377782 2.167295 1.087077 2.145434 3.491892 10 H 3.814567 3.385365 2.134902 1.088927 2.218835 11 H 3.324325 3.844559 3.387194 2.155765 1.098322 12 H 2.129084 3.004971 3.499573 3.280601 2.181348 13 H 2.155773 3.387232 3.844642 3.324496 2.203787 14 H 3.280822 3.499924 3.005196 2.129092 1.098724 15 C 3.012443 3.157412 2.831486 2.301156 2.845784 16 O 3.853269 3.555026 3.067591 2.932093 3.946800 17 C 3.935804 3.694667 3.694903 3.936173 4.822355 18 C 2.300892 2.831393 3.157532 3.012587 3.201967 19 H 3.701203 3.975421 3.464686 2.518221 2.777652 20 H 4.300989 3.741926 3.742219 4.301424 5.375688 21 H 4.848245 4.756879 4.757075 4.848555 5.638642 22 H 2.518028 3.464654 3.975474 3.701197 3.450733 23 O 2.931792 3.067573 3.555398 3.853639 4.375022 6 7 8 9 10 6 C 0.000000 7 H 2.218843 0.000000 8 H 3.491863 2.458087 0.000000 9 H 4.009055 4.268876 2.490688 0.000000 10 H 3.541363 4.890674 4.268863 2.458052 0.000000 11 H 2.203808 4.211389 4.922899 4.289326 2.505089 12 H 1.098723 2.586023 3.866670 4.541837 4.223248 13 H 1.098319 2.505014 4.289357 4.923004 4.211611 14 H 2.181336 4.223465 4.542233 3.866879 2.585920 15 C 3.202141 3.751103 3.897929 3.427746 2.703126 16 O 4.375041 4.539660 4.010349 3.222814 3.069586 17 C 4.822307 4.311757 3.830924 3.831338 4.312350 18 C 2.845714 2.702756 3.427636 3.898144 3.751338 19 H 3.451106 4.484859 4.831832 4.079359 2.635694 20 H 5.375577 4.650528 3.608734 3.609280 4.651231 21 H 5.638640 5.127670 4.888674 4.889024 5.128188 22 H 2.777493 2.635450 4.079378 4.831986 4.484917 23 O 3.946707 3.069018 3.222727 4.010906 4.540176 11 12 13 14 15 11 H 0.000000 12 H 2.897345 0.000000 13 H 2.343531 1.746808 0.000000 14 H 1.746802 2.279746 2.897129 0.000000 15 C 2.805434 4.280508 3.333849 3.894708 0.000000 16 O 4.025026 5.404849 4.643789 4.898729 1.392859 17 C 5.004563 5.825668 5.004760 5.825835 2.244516 18 C 3.333376 3.894623 2.805601 4.280386 1.383401 19 H 2.340030 4.500518 3.433385 3.757007 1.081403 20 H 5.719630 6.290618 5.719732 6.290909 3.089305 21 H 5.652776 6.680356 5.653046 6.680437 2.863121 22 H 3.432668 3.756931 2.340051 4.500139 2.212275 23 O 4.643455 4.898556 4.025079 5.404949 2.259531 16 17 18 19 20 16 O 0.000000 17 C 1.420509 0.000000 18 C 2.259501 2.244532 0.000000 19 H 2.109960 3.161854 2.212290 0.000000 20 H 2.062516 1.093569 3.089294 4.046449 0.000000 21 H 2.074949 1.104528 2.863183 3.563126 1.806992 22 H 3.257682 3.161897 1.081404 2.692467 4.046452 23 O 2.288077 1.420535 1.392880 3.257686 2.062528 21 22 23 21 H 0.000000 22 H 3.563250 0.000000 23 O 2.074989 2.109960 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102627 -1.366354 0.287162 2 6 0 0.813483 -0.705456 1.466852 3 6 0 0.813741 0.705979 1.466633 4 6 0 1.103053 1.366430 0.286737 5 6 0 2.082805 0.778566 -0.707548 6 6 0 2.082723 -0.779089 -0.707146 7 1 0 0.963621 -2.445285 0.238721 8 1 0 0.370079 -1.244877 2.300012 9 1 0 0.370545 1.245811 2.299638 10 1 0 0.964372 2.445389 0.237988 11 1 0 1.882791 1.171269 -1.713574 12 1 0 3.087701 -1.140129 -0.448569 13 1 0 1.882947 -1.172262 -1.713034 14 1 0 3.087902 1.139616 -0.449445 15 6 0 -0.755795 0.691655 -0.889988 16 8 0 -1.797108 1.144048 -0.083103 17 6 0 -2.587507 0.000070 0.207461 18 6 0 -0.755776 -0.691746 -0.889845 19 1 0 -0.450623 1.346121 -1.694958 20 1 0 -2.855912 0.000124 1.267580 21 1 0 -3.494577 0.000094 -0.422784 22 1 0 -0.450547 -1.346346 -1.694685 23 8 0 -1.797194 -1.144029 -0.082996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534493 0.9990667 0.9274382 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.083662162178 -2.582035647628 0.542656894856 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 2.083662162178 -2.582035647628 0.542656894856 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 2.083662162178 -2.582035647628 0.542656894856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.083662162178 -2.582035647628 0.542656894856 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537259175651 -1.333118751163 2.771949248000 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 1.537259175651 -1.333118751163 2.771949248000 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 1.537259175651 -1.333118751163 2.771949248000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537259175651 -1.333118751163 2.771949248000 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.537746812867 1.334106612148 2.771534494568 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 1.537746812867 1.334106612148 2.771534494568 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 1.537746812867 1.334106612148 2.771534494568 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.537746812867 1.334106612148 2.771534494568 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.084468316547 2.582177925681 0.541854094243 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 2.084468316547 2.582177925681 0.541854094243 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 2.084468316547 2.582177925681 0.541854094243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.084468316547 2.582177925681 0.541854094243 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.935930115318 1.471276213790 -1.337071280018 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 3.935930115318 1.471276213790 -1.337071280018 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 3.935930115318 1.471276213790 -1.337071280018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.935930115318 1.471276213790 -1.337071280018 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.935776271412 -1.472265560291 -1.336312852323 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 3.935776271412 -1.472265560291 -1.336312852323 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 3.935776271412 -1.472265560291 -1.336312852323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.935776271412 -1.472265560291 -1.336312852323 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.820980511351 -4.620919529088 0.451117751128 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.820980511351 -4.620919529088 0.451117751128 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.699347766776 -2.352476637421 4.346392512225 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 0.699347766776 -2.352476637421 4.346392512225 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.700229485753 2.354240778942 4.345685496756 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 0.700229485753 2.354240778942 4.345685496756 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.822399332901 4.621115382620 0.449732473285 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 1.822399332901 4.621115382620 0.449732473285 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.557959836838 2.213377792903 -3.238185893140 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 3.557959836838 2.213377792903 -3.238185893140 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.834909134981 -2.154532337602 -0.847671910701 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 5.834909134981 -2.154532337602 -0.847671910701 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.558254852868 -2.215254529803 -3.237165275359 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 3.558254852868 -2.215254529803 -3.237165275359 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.835288636375 2.153562192021 -0.849327255929 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 5.835288636375 2.153562192021 -0.849327255929 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428245489438 1.307038162014 -1.681834190312 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 -1.428245489438 1.307038162014 -1.681834190312 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 -1.428245489438 1.307038162014 -1.681834190312 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428245489438 1.307038162014 -1.681834190312 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.396042150986 2.161938203711 -0.157041650380 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 O16 Shell 46 SP 3 bf 123 - 126 -3.396042150986 2.161938203711 -0.157041650380 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 O16 Shell 47 SP 1 bf 127 - 130 -3.396042150986 2.161938203711 -0.157041650380 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.396042150986 2.161938203711 -0.157041650380 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.889679232215 0.000131769763 0.392043568896 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 -4.889679232215 0.000131769763 0.392043568896 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 -4.889679232215 0.000131769763 0.392043568896 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.889679232215 0.000131769763 0.392043568896 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.428210346950 -1.307210656820 -1.681563612016 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 C18 Shell 54 SP 3 bf 153 - 156 -1.428210346950 -1.307210656820 -1.681563612016 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 C18 Shell 55 SP 1 bf 157 - 160 -1.428210346950 -1.307210656820 -1.681563612016 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.428210346950 -1.307210656820 -1.681563612016 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.851553748914 2.543799915269 -3.203006044076 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.851553748914 2.543799915269 -3.203006044076 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.396891038978 0.000233715885 2.395378697559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.396891038978 0.000233715885 2.395378697559 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -6.603792600554 0.000178247554 -0.798945249787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -6.603792600554 0.000178247554 -0.798945249787 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 -0.851410053987 -2.544225963995 -3.202490771716 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 -0.851410053987 -2.544225963995 -3.202490771716 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396203952469 -2.161900632742 -0.156839940321 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 -3.396203952469 -2.161900632742 -0.156839940321 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 -3.396203952469 -2.161900632742 -0.156839940321 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396203952469 -2.161900632742 -0.156839940321 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 649.1478361046 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYP_ENDO.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) = -500.490586535 A.U. after 1 cycles NFock= 1 Conv=0.26D-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. 51 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= 6.78D-13 9.76D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -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 -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -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 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12042 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31432 1.32934 1.39991 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56389 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64404 1.67983 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18120 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27825 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80347 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01186 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 2 2S 0.00004 -0.00013 0.00008 -0.00040 0.00093 3 2PX 0.00000 -0.00005 -0.00004 0.00006 -0.00005 4 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 5 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 6 3S -0.00049 0.00092 -0.00054 0.00144 -0.00417 7 3PX 0.00004 0.00014 0.00018 -0.00078 0.00116 8 3PY -0.00022 0.00036 -0.00038 0.00028 -0.00133 9 3PZ -0.00001 -0.00032 -0.00029 -0.00005 -0.00027 10 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 14 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 15 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 17 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 18 2PX 0.00003 -0.00006 0.00004 0.00009 -0.00005 19 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 21 3S 0.00079 -0.00056 0.00056 0.00021 -0.00042 22 3PX -0.00007 0.00007 -0.00004 -0.00015 0.00041 23 3PY 0.00024 -0.00017 -0.00012 0.00018 -0.00110 24 3PZ -0.00024 0.00024 -0.00013 -0.00010 -0.00054 25 4XX -0.00004 0.00008 -0.00003 -0.00015 0.00015 26 4YY -0.00002 0.00005 -0.00001 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0.00016 -0.00055 187 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 188 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 189 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 161 162 163 164 165 161 4XX 0.00257 162 4YY -0.00022 0.00122 163 4ZZ -0.00017 -0.00012 0.00177 164 4XY 0.00000 0.00000 0.00000 0.00157 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 168 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00023 0.00000 0.00009 0.00002 0.00001 173 22 H 1S -0.00138 -0.00041 0.00209 0.00064 0.00044 174 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 175 23 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 176 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 177 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 178 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 179 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 180 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 181 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 182 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 183 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 184 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 185 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 186 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 187 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 188 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 189 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 166 167 168 169 170 166 4YZ 0.00181 167 19 H 1S 0.00004 0.21512 168 2S 0.00022 0.10465 0.14252 169 20 H 1S 0.00000 0.00000 -0.00001 0.22384 170 2S 0.00000 -0.00001 -0.00030 0.11188 0.15547 171 21 H 1S 0.00000 0.00000 0.00002 -0.00071 -0.01130 172 2S -0.00001 0.00002 0.00068 -0.01252 -0.04312 173 22 H 1S 0.00359 0.00000 -0.00011 0.00000 -0.00001 174 2S 0.00064 -0.00011 -0.00002 -0.00001 -0.00030 175 23 O 1S -0.00003 0.00000 0.00000 0.00000 0.00008 176 2S 0.00057 0.00000 0.00002 -0.00006 -0.00110 177 2PX 0.00102 0.00000 0.00009 0.00000 0.00071 178 2PY 0.00016 0.00000 0.00014 -0.00004 -0.00113 179 2PZ 0.00003 0.00000 -0.00001 -0.00019 -0.00457 180 3S 0.00077 0.00001 -0.00002 -0.00220 -0.00660 181 3PX 0.00057 0.00002 0.00085 0.00067 0.00501 182 3PY 0.00048 0.00003 0.00113 -0.00045 -0.00347 183 3PZ 0.00000 0.00001 -0.00016 -0.00420 -0.01726 184 4XX -0.00002 0.00000 0.00000 0.00001 -0.00005 185 4YY 0.00001 0.00000 0.00002 0.00000 -0.00021 186 4ZZ -0.00001 0.00000 0.00000 0.00005 0.00068 187 4XY -0.00003 0.00000 0.00000 0.00001 0.00002 188 4XZ 0.00000 0.00000 0.00000 0.00006 0.00016 189 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00006 171 172 173 174 175 171 21 H 1S 0.22403 172 2S 0.12519 0.21156 173 22 H 1S 0.00000 0.00002 0.21513 174 2S 0.00002 0.00068 0.10465 0.14253 175 23 O 1S 0.00000 0.00001 0.00000 0.00013 2.07561 176 2S -0.00004 -0.00042 -0.00005 -0.00188 -0.04155 177 2PX -0.00022 -0.00591 -0.00002 -0.00014 0.00000 178 2PY -0.00003 -0.00110 -0.00001 -0.00015 0.00000 179 2PZ -0.00004 -0.00125 -0.00014 -0.00395 0.00000 180 3S -0.00132 0.00071 -0.00231 -0.01051 -0.04121 181 3PX -0.00548 -0.02469 0.00014 0.00252 0.00000 182 3PY -0.00051 -0.00359 -0.00014 -0.00045 0.00000 183 3PZ -0.00094 -0.00543 -0.00334 -0.01531 0.00000 184 4XX 0.00008 0.00050 0.00002 0.00006 -0.00054 185 4YY 0.00000 -0.00032 0.00000 0.00015 -0.00042 186 4ZZ -0.00001 -0.00031 0.00005 0.00026 -0.00043 187 4XY 0.00002 -0.00016 0.00001 0.00002 0.00000 188 4XZ 0.00001 0.00003 0.00005 0.00006 0.00000 189 4YZ 0.00000 -0.00002 0.00001 0.00004 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61891 178 2PY 0.00000 0.00000 0.66749 179 2PZ 0.00000 0.00000 0.00000 0.74390 180 3S 0.45391 0.00000 0.00000 0.00000 0.76071 181 3PX 0.00000 0.18661 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 0.24768 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 0.23555 182 3PY 0.00000 0.27449 183 3PZ 0.00000 0.00000 0.33564 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 1.99262 2 2S 0.70375 3 2PX 0.60228 4 2PY 0.72574 5 2PZ 0.69715 6 3S 0.58679 7 3PX 0.33966 8 3PY 0.24545 9 3PZ 0.24620 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60697 19 2PY 0.74878 20 2PZ 0.72128 21 3S 0.49776 22 3PX 0.40281 23 3PY 0.20001 24 3PZ 0.21534 25 4XX -0.01974 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99196 32 2S 0.70788 33 2PX 0.60696 34 2PY 0.74878 35 2PZ 0.72129 36 3S 0.49775 37 3PX 0.40281 38 3PY 0.20002 39 3PZ 0.21532 40 4XX -0.01975 41 4YY 0.00166 42 4ZZ 0.00312 43 4XY 0.00646 44 4XZ 0.00532 45 4YZ 0.01200 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60225 49 2PY 0.72573 50 2PZ 0.69719 51 3S 0.58677 52 3PX 0.33974 53 3PY 0.24541 54 3PZ 0.24617 55 4XX -0.01607 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70887 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31163 68 3PY 0.27241 69 3PZ 0.30476 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00535 75 4YZ 0.00752 76 6 C 1S 1.99218 77 2S 0.68146 78 2PX 0.70886 79 2PY 0.68425 80 2PZ 0.71024 81 3S 0.58576 82 3PX 0.31161 83 3PY 0.27243 84 3PZ 0.30475 85 4XX 0.00442 86 4YY -0.00230 87 4ZZ 0.00462 88 4XY 0.00713 89 4XZ 0.00536 90 4YZ 0.00752 91 7 H 1S 0.53316 92 2S 0.34211 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53326 96 2S 0.34344 97 10 H 1S 0.53316 98 2S 0.34212 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75456 111 2PZ 0.64392 112 3S 0.48906 113 3PX 0.27376 114 3PY 0.17607 115 3PZ 0.24777 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00146 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 O 1S 1.99235 123 2S 0.89849 124 2PX 0.90462 125 2PY 0.96626 126 2PZ 1.04401 127 3S 1.01130 128 3PX 0.48632 129 3PY 0.56110 130 3PZ 0.60065 131 4XX 0.00299 132 4YY -0.00142 133 4ZZ -0.00756 134 4XY 0.00877 135 4XZ 0.00462 136 4YZ 0.00584 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67631 140 2PY 0.53364 141 2PZ 0.77483 142 3S 0.44898 143 3PX 0.18879 144 3PY 0.10122 145 3PZ 0.28846 146 4XX 0.00761 147 4YY 0.00402 148 4ZZ 0.01050 149 4XY 0.02513 150 4XZ 0.01633 151 4YZ 0.01270 152 18 C 1S 1.99220 153 2S 0.70368 154 2PX 0.60644 155 2PY 0.75458 156 2PZ 0.64390 157 3S 0.48908 158 3PX 0.27372 159 3PY 0.17607 160 3PZ 0.24781 161 4XX -0.00673 162 4YY 0.00492 163 4ZZ -0.00147 164 4XY 0.01211 165 4XZ 0.01183 166 4YZ 0.01347 167 19 H 1S 0.52886 168 2S 0.31107 169 20 H 1S 0.54104 170 2S 0.30637 171 21 H 1S 0.54065 172 2S 0.33334 173 22 H 1S 0.52886 174 2S 0.31107 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90460 178 2PY 0.96623 179 2PZ 1.04404 180 3S 1.01132 181 3PX 0.48632 182 3PY 0.56109 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 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 4.996781 0.567544 -0.040452 -0.023077 -0.035088 0.371230 2 C 0.567544 4.863765 0.513843 -0.040452 -0.030120 -0.024795 3 C -0.040452 0.513843 4.863705 0.567572 -0.024796 -0.030114 4 C -0.023077 -0.040452 0.567572 4.996719 0.371248 -0.035094 5 C -0.035088 -0.030120 -0.024796 0.371248 5.075071 0.329148 6 C 0.371230 -0.024795 -0.030114 -0.035094 0.329148 5.075088 7 H 0.361728 -0.038390 0.007059 0.000197 0.005215 -0.053190 8 H -0.049076 0.366956 -0.050069 0.005862 -0.000116 0.005622 9 H 0.005863 -0.050070 0.366953 -0.049075 0.005622 -0.000116 10 H 0.000197 0.007059 -0.038391 0.361728 -0.053192 0.005215 11 H 0.001628 0.000899 0.003489 -0.037710 0.356908 -0.028743 12 H -0.034289 -0.005808 0.001828 0.002204 -0.035153 0.368642 13 H -0.037707 0.003490 0.000899 0.001630 -0.028746 0.356914 14 H 0.002207 0.001826 -0.005804 -0.034290 0.368643 -0.035155 15 C -0.005101 -0.027144 -0.014273 0.108674 -0.016322 -0.008677 16 O -0.000064 0.002497 0.001625 -0.020439 0.000366 0.000172 17 C 0.001062 0.002095 0.002093 0.001062 0.000003 0.000003 18 C 0.108690 -0.014286 -0.027135 -0.005096 -0.008675 -0.016339 19 H 0.001567 0.001156 -0.000242 -0.025381 -0.002067 0.000178 20 H 0.000223 -0.000026 -0.000027 0.000223 -0.000003 -0.000003 21 H -0.000104 0.000173 0.000173 -0.000104 0.000003 0.000003 22 H -0.025392 -0.000241 0.001155 0.001566 0.000177 -0.002064 23 O -0.020452 0.001624 0.002492 -0.000062 0.000171 0.000367 7 8 9 10 11 12 1 C 0.361728 -0.049076 0.005863 0.000197 0.001628 -0.034289 2 C -0.038390 0.366956 -0.050070 0.007059 0.000899 -0.005808 3 C 0.007059 -0.050069 0.366953 -0.038391 0.003489 0.001828 4 C 0.000197 0.005862 -0.049075 0.361728 -0.037710 0.002204 5 C 0.005215 -0.000116 0.005622 -0.053192 0.356908 -0.035153 6 C -0.053190 0.005622 -0.000116 0.005215 -0.028743 0.368642 7 H 0.610151 -0.007911 -0.000146 -0.000003 -0.000165 -0.000542 8 H -0.007911 0.612030 -0.007056 -0.000146 0.000016 -0.000064 9 H -0.000146 -0.007056 0.612034 -0.007911 -0.000185 -0.000002 10 H -0.000003 -0.000146 -0.007911 0.610158 -0.001210 -0.000109 11 H -0.000165 0.000016 -0.000185 -0.001210 0.625252 0.004712 12 H -0.000542 -0.000064 -0.000002 -0.000109 0.004712 0.601468 13 H -0.001213 -0.000185 0.000016 -0.000165 -0.011487 -0.043447 14 H -0.000109 -0.000002 -0.000064 -0.000543 -0.043451 -0.010679 15 C 0.000945 0.000247 0.000046 -0.008922 -0.005289 0.000388 16 O -0.000014 -0.000013 0.000455 0.000694 0.000142 -0.000001 17 C -0.000074 0.000109 0.000109 -0.000074 -0.000011 0.000000 18 C -0.008929 0.000046 0.000247 0.000944 0.000464 0.002107 19 H -0.000045 0.000012 -0.000105 0.000008 0.007912 0.000014 20 H 0.000003 0.000088 0.000087 0.000003 -0.000001 0.000000 21 H 0.000000 0.000002 0.000002 0.000000 0.000001 0.000000 22 H 0.000006 -0.000105 0.000012 -0.000045 -0.000511 -0.000275 23 O 0.000695 0.000455 -0.000013 -0.000014 -0.000004 -0.000024 13 14 15 16 17 18 1 C -0.037707 0.002207 -0.005101 -0.000064 0.001062 0.108690 2 C 0.003490 0.001826 -0.027144 0.002497 0.002095 -0.014286 3 C 0.000899 -0.005804 -0.014273 0.001625 0.002093 -0.027135 4 C 0.001630 -0.034290 0.108674 -0.020439 0.001062 -0.005096 5 C -0.028746 0.368643 -0.016322 0.000366 0.000003 -0.008675 6 C 0.356914 -0.035155 -0.008677 0.000172 0.000003 -0.016339 7 H -0.001213 -0.000109 0.000945 -0.000014 -0.000074 -0.008929 8 H -0.000185 -0.000002 0.000247 -0.000013 0.000109 0.000046 9 H 0.000016 -0.000064 0.000046 0.000455 0.000109 0.000247 10 H -0.000165 -0.000543 -0.008922 0.000694 -0.000074 0.000944 11 H -0.011487 -0.043451 -0.005289 0.000142 -0.000011 0.000464 12 H -0.043447 -0.010679 0.000388 -0.000001 0.000000 0.002107 13 H 0.625239 0.004710 0.000464 -0.000004 -0.000011 -0.005287 14 H 0.004710 0.601476 0.002106 -0.000024 0.000000 0.000388 15 C 0.000464 0.002106 4.925828 0.232652 -0.062515 0.511377 16 O -0.000004 -0.000024 0.232652 8.198851 0.265675 -0.040898 17 C -0.000011 0.000000 -0.062515 0.265675 4.653404 -0.062512 18 C -0.005287 0.000388 0.511377 -0.040898 -0.062512 4.925853 19 H -0.000510 -0.000275 0.363412 -0.034865 0.005511 -0.045554 20 H -0.000001 0.000000 0.005088 -0.034078 0.370048 0.005085 21 H 0.000001 0.000000 0.005052 -0.050475 0.344921 0.005053 22 H 0.007911 0.000014 -0.045550 0.002095 0.005511 0.363410 23 O 0.000142 -0.000001 -0.040899 -0.046021 0.265665 0.232643 19 20 21 22 23 1 C 0.001567 0.000223 -0.000104 -0.025392 -0.020452 2 C 0.001156 -0.000026 0.000173 -0.000241 0.001624 3 C -0.000242 -0.000027 0.000173 0.001155 0.002492 4 C -0.025381 0.000223 -0.000104 0.001566 -0.000062 5 C -0.002067 -0.000003 0.000003 0.000177 0.000171 6 C 0.000178 -0.000003 0.000003 -0.002064 0.000367 7 H -0.000045 0.000003 0.000000 0.000006 0.000695 8 H 0.000012 0.000088 0.000002 -0.000105 0.000455 9 H -0.000105 0.000087 0.000002 0.000012 -0.000013 10 H 0.000008 0.000003 0.000000 -0.000045 -0.000014 11 H 0.007912 -0.000001 0.000001 -0.000511 -0.000004 12 H 0.000014 0.000000 0.000000 -0.000275 -0.000024 13 H -0.000510 -0.000001 0.000001 0.007911 0.000142 14 H -0.000275 0.000000 0.000000 0.000014 -0.000001 15 C 0.363412 0.005088 0.005052 -0.045550 -0.040899 16 O -0.034865 -0.034078 -0.050475 0.002095 -0.046021 17 C 0.005511 0.370048 0.344921 0.005511 0.265665 18 C -0.045554 0.005085 0.005053 0.363410 0.232643 19 H 0.566949 -0.000316 0.000722 -0.000242 0.002094 20 H -0.000316 0.603058 -0.067642 -0.000316 -0.034078 21 H 0.000722 -0.067642 0.685962 0.000722 -0.050473 22 H -0.000242 -0.000316 0.000722 0.566959 -0.034865 23 O 0.002094 -0.034078 -0.050473 -0.034865 8.198907 Mulliken charges: 1 1 C -0.147916 2 C -0.101592 3 C -0.101584 4 C -0.147904 5 C -0.278297 6 C -0.278291 7 H 0.124730 8 H 0.123300 9 H 0.123299 10 H 0.124720 11 H 0.127345 12 H 0.149030 13 H 0.127346 14 H 0.149025 15 C 0.078414 16 O -0.478329 17 C 0.207923 18 C 0.078404 19 H 0.160068 20 H 0.152581 21 H 0.126011 22 H 0.160068 23 O -0.478350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023186 2 C 0.021708 3 C 0.021715 4 C -0.023185 5 C -0.001926 6 C -0.001916 15 C 0.238482 16 O -0.478329 17 C 0.486515 18 C 0.238472 23 O -0.478350 APT charges: 1 1 C 0.096372 2 C -0.068090 3 C -0.068009 4 C 0.096353 5 C 0.094285 6 C 0.094287 7 H -0.023338 8 H 0.007988 9 H 0.007987 10 H -0.023355 11 H -0.045912 12 H -0.051916 13 H -0.045912 14 H -0.051915 15 C 0.311532 16 O -0.647138 17 C 0.812947 18 C 0.311530 19 H 0.010267 20 H -0.052733 21 H -0.128398 22 H 0.010284 23 O -0.647117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073035 2 C -0.060102 3 C -0.060022 4 C 0.072998 5 C -0.003542 6 C -0.003541 15 C 0.321799 16 O -0.647138 17 C 0.631815 18 C 0.321815 23 O -0.647117 Electronic spatial extent (au): = 1485.1531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3030 ZZ= -62.1439 XY= -0.0006 XZ= -2.8240 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0006 XZ= -2.8240 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7704 YYY= 0.0000 ZZZ= -0.9033 XYY= 4.0794 XXY= 0.0019 XXZ= 0.4499 XZZ= -11.0204 YZZ= 0.0015 YYZ= -2.8063 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8876 YYYY= -453.5170 ZZZZ= -374.8133 XXXY= -0.0080 XXXZ= -18.8581 YYYX= 0.0030 YYYZ= 0.0012 ZZZX= -10.3971 ZZZY= 0.0008 XXYY= -281.2201 XXZZ= -255.2238 YYZZ= -134.4991 XXYZ= -0.0018 YYXZ= -1.1863 ZZXY= -0.0004 N-N= 6.491478361046D+02 E-N=-2.463403487272D+03 KE= 4.958692636549D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026253 2 O -19.168140 29.026366 3 O -10.286019 15.888300 4 O -10.237378 15.880867 5 O -10.236770 15.892191 6 O -10.185785 15.881676 7 O -10.185614 15.887770 8 O -10.184999 15.891303 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102108 2.290461 13 O -1.006400 2.783782 14 O -0.830584 1.393774 15 O -0.761097 1.732919 16 O -0.735994 1.473516 17 O -0.729959 1.511907 18 O -0.641461 1.871413 19 O -0.607846 1.696087 20 O -0.606734 1.505783 21 O -0.585296 1.405905 22 O -0.528806 1.344199 23 O -0.500669 1.235661 24 O -0.494693 0.988534 25 O -0.470843 1.372468 26 O -0.453093 1.129662 27 O -0.451443 1.558062 28 O -0.439885 1.455837 29 O -0.408474 1.373782 30 O -0.397518 1.222883 31 O -0.388483 1.335068 32 O -0.379527 1.738233 33 O -0.362683 1.577389 34 O -0.351209 2.030108 35 O -0.345827 1.372123 36 O -0.328492 2.080039 37 O -0.322520 1.474924 38 O -0.317249 1.376128 39 O -0.274646 1.485758 40 O -0.196483 1.364466 41 O -0.190521 1.731218 42 V -0.004620 1.485931 43 V 0.015432 1.609495 44 V 0.081002 0.915251 45 V 0.109308 1.687716 46 V 0.112675 1.183788 47 V 0.119653 0.934089 48 V 0.130578 1.027795 49 V 0.133833 1.168485 50 V 0.145668 1.769735 51 V 0.154504 1.476327 52 V 0.169648 1.340516 53 V 0.171649 1.166079 54 V 0.175192 1.480615 55 V 0.180015 1.673786 56 V 0.197234 1.280034 57 V 0.202999 1.210215 58 V 0.212513 2.247492 59 V 0.242897 1.377343 60 V 0.243186 1.426371 61 V 0.247892 1.298392 62 V 0.305768 1.659873 63 V 0.317430 1.461582 64 V 0.328663 1.784492 65 V 0.375846 2.420497 66 V 0.435524 1.974856 67 V 0.470781 1.836084 68 V 0.482678 1.849484 69 V 0.487318 1.723678 70 V 0.505739 1.943732 71 V 0.530409 2.088829 72 V 0.534102 2.108962 73 V 0.546821 2.682747 74 V 0.570171 2.010567 75 V 0.573647 2.105144 76 V 0.582499 1.893003 77 V 0.582920 2.333115 78 V 0.605967 2.037528 79 V 0.626450 1.941508 80 V 0.646686 2.544738 81 V 0.651717 2.585745 82 V 0.680286 2.396481 83 V 0.691768 2.207404 84 V 0.725479 2.419980 85 V 0.738151 2.502925 86 V 0.747093 2.102192 87 V 0.763058 2.595456 88 V 0.804860 2.689973 89 V 0.813022 2.493308 90 V 0.824740 2.636304 91 V 0.835675 2.550326 92 V 0.847819 2.543906 93 V 0.849115 2.717482 94 V 0.859123 2.467491 95 V 0.866605 2.758922 96 V 0.882307 2.477174 97 V 0.888054 2.763388 98 V 0.891082 2.716575 99 V 0.897255 2.421031 100 V 0.904018 2.640377 101 V 0.919498 2.645914 102 V 0.950555 2.581714 103 V 0.962274 2.723194 104 V 0.973372 2.502560 105 V 0.985598 2.701990 106 V 1.011350 2.626744 107 V 1.053442 2.444052 108 V 1.076132 2.863381 109 V 1.120419 2.670378 110 V 1.129683 2.448717 111 V 1.140316 2.491347 112 V 1.148120 2.912288 113 V 1.199608 2.731553 114 V 1.202991 2.410065 115 V 1.251521 2.443018 116 V 1.289979 2.615085 117 V 1.314318 3.087900 118 V 1.329338 2.513783 119 V 1.399911 2.550912 120 V 1.415038 2.593786 121 V 1.441401 2.613845 122 V 1.462975 2.614752 123 V 1.486726 2.665724 124 V 1.533137 2.751275 125 V 1.563894 2.815518 126 V 1.584145 2.784688 127 V 1.629000 2.826456 128 V 1.644037 2.794681 129 V 1.679832 2.875042 130 V 1.732432 2.883913 131 V 1.746838 2.873342 132 V 1.759798 3.108734 133 V 1.792169 3.008127 134 V 1.857996 3.081152 135 V 1.870885 3.167660 136 V 1.893828 3.375164 137 V 1.898634 3.265977 138 V 1.944173 3.272821 139 V 1.961289 3.454038 140 V 1.963134 3.440034 141 V 1.988863 3.731223 142 V 2.013170 3.677527 143 V 2.015466 3.676424 144 V 2.023239 3.500490 145 V 2.059271 3.569035 146 V 2.077820 3.498410 147 V 2.098813 3.469718 148 V 2.113561 3.535478 149 V 2.181203 3.674484 150 V 2.183703 3.631512 151 V 2.237852 3.551354 152 V 2.261897 3.625843 153 V 2.278249 3.581009 154 V 2.279638 3.533995 155 V 2.316289 3.724521 156 V 2.318616 3.591503 157 V 2.372402 3.754126 158 V 2.414594 3.847201 159 V 2.448604 3.809399 160 V 2.459892 3.794913 161 V 2.464060 3.874394 162 V 2.482323 3.840134 163 V 2.510894 4.035261 164 V 2.550389 3.953444 165 V 2.590768 4.382788 166 V 2.633652 4.414816 167 V 2.648755 4.252936 168 V 2.674131 4.230549 169 V 2.691906 4.389540 170 V 2.701516 4.314807 171 V 2.754769 4.306859 172 V 2.767572 4.287552 173 V 2.803468 4.638554 174 V 2.888691 4.501853 175 V 2.896754 4.660103 176 V 2.943394 4.756896 177 V 3.132758 4.935463 178 V 3.137583 4.878449 179 V 4.011858 10.923831 180 V 4.124324 10.774061 181 V 4.127735 10.127348 182 V 4.223117 10.317877 183 V 4.288369 10.231853 184 V 4.360769 10.435659 185 V 4.379919 10.329830 186 V 4.448625 10.394589 187 V 4.509002 10.502699 188 V 4.603264 10.567494 189 V 4.870960 11.529684 Total kinetic energy from orbitals= 4.958692636549D+02 Exact polarizability: 113.356 0.002 96.187 1.770 -0.001 95.221 Approx polarizability: 162.475 0.007 175.999 16.889 -0.005 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9387 -6.4489 -4.6236 -4.5269 -0.0011 0.0002 Low frequencies --- 0.0006 65.8890 111.2028 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1836395 6.7629209 5.4479708 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 -- -520.9387 65.8785 111.2021 Red. masses -- 7.0571 3.4201 2.2876 Frc consts -- 1.1284 0.0087 0.0167 IR Inten -- 0.5111 0.3411 1.2858 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 0.03 0.00 0.01 2 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 0.07 0.00 0.02 3 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 0.07 0.00 0.02 4 6 0.28 0.09 0.21 -0.12 -0.04 0.03 0.03 0.00 0.01 5 6 0.00 0.00 0.01 0.02 0.07 0.11 -0.02 0.00 -0.04 6 6 0.00 0.00 0.01 -0.02 0.07 -0.11 -0.02 0.00 -0.04 7 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 0.03 0.00 0.02 8 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 0.11 0.00 0.04 9 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 0.11 0.00 0.04 10 1 0.13 0.06 0.10 -0.21 -0.05 0.05 0.03 0.00 0.02 11 1 -0.11 0.01 0.03 0.20 0.21 0.13 -0.06 0.00 -0.03 12 1 0.06 0.02 -0.15 0.01 0.00 -0.33 -0.01 0.00 -0.08 13 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 -0.06 0.00 -0.03 14 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 -0.01 0.00 -0.08 15 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 0.06 16 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 -0.01 0.08 17 6 -0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 -0.24 18 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 0.06 19 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 0.06 20 1 -0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 -0.35 21 1 -0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 -0.62 22 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 0.06 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 -- 131.8419 162.6133 167.6789 Red. masses -- 4.4012 2.6035 4.6560 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0857 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 2 6 0.08 -0.04 0.04 0.03 0.09 0.03 0.22 0.00 0.13 3 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 4 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 5 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 6 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 7 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 8 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 9 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 10 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 11 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 12 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 13 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 14 1 -0.20 0.18 -0.12 0.10 -0.18 0.39 -0.05 0.00 -0.14 15 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 17 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 18 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 19 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 20 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 0.02 0.07 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 -- 232.5601 264.5680 391.1546 Red. masses -- 4.1731 4.1078 3.2721 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0750 0.7800 3.5610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 2 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 3 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 4 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 5 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 6 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 7 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 8 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 9 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 10 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 11 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 12 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 13 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 14 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 16 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 17 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 18 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 19 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 20 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 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 -- 527.5310 549.2878 582.5812 Red. masses -- 3.2825 5.4809 3.8359 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0244 0.0082 1.1331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 2 6 0.23 -0.03 0.08 0.07 0.18 -0.20 0.12 0.03 0.02 3 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 -0.12 0.03 -0.03 4 6 0.09 0.02 0.05 -0.08 0.06 0.16 0.07 0.03 0.04 5 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 6 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 7 1 0.04 0.00 0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 8 1 0.52 -0.08 0.21 0.04 0.02 -0.31 0.28 0.00 0.09 9 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 -0.28 0.00 -0.09 10 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 11 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 12 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 13 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 14 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 15 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 16 8 0.03 0.01 0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 17 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 18 6 0.12 0.01 0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 19 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 20 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 21 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 22 1 0.05 0.05 0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 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 -- 597.3799 700.9941 744.6218 Red. masses -- 5.4915 1.1696 6.5788 Frc consts -- 1.1546 0.3386 2.1492 IR Inten -- 2.4051 19.8463 1.5319 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 2 6 -0.07 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 3 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 4 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 5 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 7 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 8 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 9 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 10 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 11 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 12 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 13 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 14 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 15 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 16 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 18 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 19 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 20 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 21 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 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 -- 781.1965 817.5867 818.3769 Red. masses -- 1.1467 1.6038 1.5528 Frc consts -- 0.4123 0.6317 0.6127 IR Inten -- 15.4349 0.9142 26.6455 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.03 0.06 0.02 -0.01 0.00 -0.01 2 6 0.04 0.00 0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 3 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 4 6 0.01 0.04 0.01 -0.03 0.06 -0.02 0.01 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 0.02 -0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 0.01 7 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 -0.02 0.00 -0.02 8 1 -0.27 0.08 -0.09 -0.28 0.01 -0.07 0.13 -0.05 0.00 9 1 -0.27 -0.08 -0.09 0.28 0.01 0.07 -0.13 -0.05 0.00 10 1 -0.12 0.02 -0.03 0.49 0.14 0.29 0.02 0.00 0.02 11 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 12 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 13 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 14 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 15 6 0.01 0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -0.03 16 8 0.00 0.01 0.00 0.03 -0.04 -0.02 -0.01 -0.03 0.01 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 0.01 -0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 19 1 -0.38 -0.18 -0.34 -0.01 0.02 -0.05 -0.40 -0.20 -0.48 20 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 1 -0.38 0.18 -0.33 0.01 0.02 0.05 0.40 -0.20 0.48 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 -- 837.6015 849.3899 866.8190 Red. masses -- 1.9906 1.6203 3.8472 Frc consts -- 0.8228 0.6887 1.7032 IR Inten -- 0.6368 1.7936 11.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 2 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 3 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 4 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 5 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 6 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 7 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 8 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 9 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 10 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 11 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 12 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 13 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 14 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 19 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 21 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8597 961.4596 961.7330 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1783 0.7961 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.01 0.10 0.00 2 6 0.02 -0.04 -0.05 0.06 0.02 0.01 -0.12 -0.04 0.03 3 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 0.12 -0.04 -0.03 4 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.02 0.10 0.00 5 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 -0.07 -0.04 0.01 6 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 0.07 -0.04 -0.01 7 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.04 0.11 -0.11 8 1 -0.10 -0.23 -0.24 -0.32 0.09 -0.14 0.53 -0.12 0.32 9 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 -0.54 -0.12 -0.32 10 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.05 0.11 0.12 11 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 12 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.08 -0.11 13 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 14 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 16 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 19 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 0.00 0.01 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 1 -0.05 0.03 -0.06 0.08 -0.16 0.12 0.04 -0.01 -0.01 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 -- 972.1149 1008.1366 1016.8773 Red. masses -- 3.5433 1.7772 5.8228 Frc consts -- 1.9729 1.0642 3.5475 IR Inten -- 62.0291 6.3551 2.3019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 2 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 3 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 4 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 5 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 6 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 7 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 8 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 9 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 10 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 11 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 12 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 13 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 14 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 15 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 16 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 17 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 18 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 19 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 20 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 21 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 22 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 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 -- 1024.9518 1051.8541 1072.3346 Red. masses -- 2.8535 2.0157 1.8904 Frc consts -- 1.7662 1.3140 1.2808 IR Inten -- 4.6126 5.3948 82.6159 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.04 0.08 0.04 0.04 0.04 -0.01 0.01 2 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 -0.01 0.03 -0.01 3 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 4 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 0.04 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 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 7 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 8 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 9 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 10 1 -0.19 -0.16 0.33 0.12 0.07 0.08 -0.13 -0.02 -0.06 11 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 12 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 13 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 14 1 -0.04 0.18 0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 15 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 16 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 17 6 0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 -0.01 18 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 19 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 20 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 21 1 0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 -0.11 22 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 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 -- 1080.1863 1111.3764 1163.9696 Red. masses -- 3.0192 1.7462 1.5058 Frc consts -- 2.0756 1.2708 1.2020 IR Inten -- 1.4135 4.7889 9.4551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 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 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 7 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 8 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 9 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 10 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 11 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 12 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 13 1 -0.03 0.03 0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 14 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 15 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 16 8 0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 17 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 18 6 0.13 0.00 -0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 19 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 20 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 21 1 0.00 0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 22 1 0.60 -0.07 0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 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 -- 1187.6566 1191.3277 1198.8341 Red. masses -- 1.1795 1.1627 1.9766 Frc consts -- 0.9802 0.9723 1.6737 IR Inten -- 65.4371 0.0073 235.4735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 2 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 3 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 4 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 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 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 8 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 9 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 10 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 11 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 12 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 13 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 14 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 15 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 16 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 17 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 18 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 19 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 20 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 21 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 22 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 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 -- 1212.5805 1233.9279 1290.5976 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3210 4.8167 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 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 0.01 0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 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 0.02 0.00 0.03 0.04 0.00 0.03 7 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 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 0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 10 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 0.01 -0.01 11 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 12 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 13 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.42 -0.14 14 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 15 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 16 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 19 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 20 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 22 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 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 -- 1305.0034 1324.0216 1370.2924 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5257 9.8562 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 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 -0.02 -0.05 0.06 -0.01 -0.03 0.02 4 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 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 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 7 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 8 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 9 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 10 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 11 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 12 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 13 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 14 1 0.02 -0.07 -0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 15 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 16 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 19 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 20 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 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 -- 1405.1409 1459.6273 1461.2477 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5775 IR Inten -- 2.7883 5.4388 58.7404 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 2 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 0.05 3 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 4 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.06 0.06 -0.05 5 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 6 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 7 1 -0.15 0.05 0.32 0.01 0.00 -0.01 -0.18 -0.04 0.10 8 1 -0.06 0.40 0.25 0.00 -0.01 -0.01 -0.01 -0.12 -0.08 9 1 0.06 0.40 -0.25 0.00 -0.01 0.01 -0.01 0.12 -0.08 10 1 0.15 0.05 -0.32 -0.01 0.00 0.01 -0.18 0.04 0.10 11 1 -0.11 0.23 0.08 0.01 0.00 0.00 -0.02 0.20 0.10 12 1 0.06 0.18 -0.09 -0.01 -0.01 0.01 -0.12 -0.24 0.05 13 1 0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 -0.20 0.10 14 1 -0.06 0.18 0.09 0.01 -0.01 -0.01 -0.12 0.24 0.05 15 6 0.00 0.00 0.00 -0.05 0.03 0.04 -0.07 0.23 0.01 16 8 0.00 0.00 0.00 0.04 -0.02 -0.02 0.02 -0.03 -0.01 17 6 0.00 0.00 0.00 0.00 0.12 0.00 -0.02 0.00 0.03 18 6 0.00 0.00 0.00 0.05 0.03 -0.04 -0.07 -0.23 0.01 19 1 0.00 0.00 0.00 0.10 -0.15 -0.05 0.41 -0.16 -0.17 20 1 0.00 -0.04 0.00 0.00 -0.65 0.00 0.01 0.00 0.03 21 1 0.00 -0.03 0.00 0.00 -0.69 0.00 0.05 0.00 -0.07 22 1 0.00 0.00 0.00 -0.10 -0.15 0.05 0.41 0.16 -0.17 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 -- 1483.5656 1518.1588 1539.0046 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6958 0.8050 9.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 2 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 3 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 4 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 5 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 6 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 7 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 8 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 9 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 10 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 11 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 12 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 13 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 14 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 15 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 19 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 21 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 22 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 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 -- 1568.9717 1573.4588 1613.1471 Red. masses -- 2.6919 1.2350 3.8025 Frc consts -- 3.9042 1.8015 5.8300 IR Inten -- 18.6384 1.1917 1.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 2 6 -0.02 0.19 0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 3 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 -0.12 0.22 4 6 0.03 0.08 -0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 5 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 6 6 0.02 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 7 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 8 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 9 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 10 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 11 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 12 1 -0.06 0.04 0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 13 1 -0.31 0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 14 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 15 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 16 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 18 6 0.00 0.13 -0.01 0.01 0.05 -0.01 0.01 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 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 21 1 -0.23 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 22 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 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 -- 2966.7102 3016.5033 3032.3313 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6939 36.2145 76.4992 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 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.04 0.03 0.02 -0.03 0.03 0.02 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.42 12 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 13 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 14 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 6 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 0.02 0.00 -0.16 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 1 0.00 -0.01 -0.01 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 -- 3033.4215 3058.2877 3111.4905 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7248 54.7725 40.9642 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 0.00 0.00 0.00 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 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 12 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 13 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 14 1 0.36 0.13 0.09 0.42 0.15 0.10 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.22 0.00 0.96 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 -- 3160.3561 3163.3335 3182.8090 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0071 2.4060 29.6828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 2 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 3 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.62 0.03 0.09 0.67 0.03 -0.04 -0.31 -0.02 8 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 -0.26 -0.31 0.49 9 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 0.26 -0.31 -0.49 10 1 -0.08 0.62 -0.03 0.09 -0.66 0.03 0.04 -0.31 0.02 11 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 8 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 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 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 -- 3198.6412 3240.2303 3259.6127 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2834 0.3588 8.2293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 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 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 8 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 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 19 1 0.00 0.00 0.00 -0.21 -0.43 0.51 0.20 0.44 -0.51 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.21 -0.43 -0.52 0.20 -0.44 -0.51 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 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 923.874111806.427121945.94230 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 0.00001 Z 0.02683 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95345 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.6 (Joules/Mol) 121.38781 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.99 189.69 233.96 241.25 (Kelvin) 334.60 380.65 562.78 759.00 790.30 838.20 859.50 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.16 1332.10 1383.32 1383.72 1398.65 1450.48 1463.06 1474.68 1513.38 1542.85 1554.15 1599.02 1674.69 1708.77 1714.05 1724.85 1744.63 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.41 2134.52 2184.29 2214.28 2257.40 2263.85 2320.96 4268.43 4340.07 4362.84 4364.41 4400.19 4476.74 4547.04 4551.33 4579.35 4602.13 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 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= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.631 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 25.099 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 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 0.132951D-72 -72.876309 -167.803903 Total V=0 0.126319D+17 16.101468 37.075000 Vib (Bot) 0.279566D-86 -86.553516 -199.296837 Vib (Bot) 1 0.313235D+01 0.495871 1.141784 Vib (Bot) 2 0.184133D+01 0.265131 0.610486 Vib (Bot) 3 0.154557D+01 0.189088 0.435391 Vib (Bot) 4 0.124222D+01 0.094200 0.216903 Vib (Bot) 5 0.120276D+01 0.080180 0.184620 Vib (Bot) 6 0.845961D+00 -0.072650 -0.167282 Vib (Bot) 7 0.732486D+00 -0.135201 -0.311312 Vib (Bot) 8 0.458598D+00 -0.338568 -0.779581 Vib (Bot) 9 0.303862D+00 -0.517324 -1.191183 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252123 Vib (Bot) 11 0.260887D+00 -0.583547 -1.343667 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383773 Vib (V=0) 0.265620D+03 2.424261 5.582066 Vib (V=0) 1 0.367201D+01 0.564904 1.300738 Vib (V=0) 2 0.240800D+01 0.381657 0.878798 Vib (V=0) 3 0.212443D+01 0.327243 0.753505 Vib (V=0) 4 0.183907D+01 0.264599 0.609262 Vib (V=0) 5 0.180255D+01 0.255887 0.589202 Vib (V=0) 6 0.148267D+01 0.171046 0.393848 Vib (V=0) 7 0.138687D+01 0.142035 0.327048 Vib (V=0) 8 0.117846D+01 0.071316 0.164211 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 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 0.645101D+06 5.809628 13.377163 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000512 0.000000420 -0.000002314 2 6 0.000004471 0.000001270 0.000002992 3 6 -0.000000794 -0.000001500 -0.000000703 4 6 -0.000001110 -0.000000325 0.000000953 5 6 -0.000000124 0.000001767 0.000001133 6 6 -0.000002351 -0.000003101 -0.000002556 7 1 0.000001214 -0.000000238 0.000000624 8 1 0.000000800 0.000000421 -0.000000144 9 1 0.000001214 0.000000074 0.000000078 10 1 -0.000000290 0.000000076 -0.000001573 11 1 -0.000001263 -0.000000281 -0.000001015 12 1 -0.000000086 0.000000106 -0.000001394 13 1 -0.000000945 -0.000000639 -0.000001336 14 1 -0.000000250 0.000000878 -0.000001973 15 6 -0.000001681 -0.000002267 0.000002902 16 8 0.000002927 0.000009403 -0.000001041 17 6 0.000008091 -0.000009136 -0.000000185 18 6 -0.000005652 -0.000002827 0.000004775 19 1 -0.000000077 0.000001030 0.000001614 20 1 0.000000973 0.000000889 0.000000925 21 1 -0.000000226 -0.000003218 0.000002488 22 1 -0.000004156 0.000000469 -0.000001644 23 8 -0.000001195 0.000006730 -0.000002605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009403 RMS 0.000002719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009060 RMS 0.000001494 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 0.09060 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24540 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D69 D64 1 -0.56946 -0.56941 0.17308 -0.17307 -0.15254 D82 D1 D29 D7 D35 1 0.15254 0.12041 -0.12039 -0.11464 0.11463 Angle between quadratic step and forces= 80.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013392 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34806 0.00000 0.00000 0.00027 0.00027 4.34833 R5 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34855 0.00000 0.00000 -0.00023 -0.00023 4.34832 R12 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.68437 0.00000 0.00000 0.00002 0.00002 2.68440 R21 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R22 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R23 2.68442 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 A1 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A2 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A3 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A4 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A5 1.64401 0.00000 0.00000 -0.00008 -0.00008 1.64394 A6 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A7 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A8 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A9 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A10 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A12 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A13 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A14 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A15 1.69841 0.00000 0.00000 0.00008 0.00008 1.69849 A16 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A17 1.64389 0.00000 0.00000 0.00005 0.00005 1.64394 A18 1.73633 0.00000 0.00000 -0.00007 -0.00007 1.73626 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A21 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A22 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A23 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A24 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A25 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A26 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A29 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A31 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A32 1.86834 0.00000 0.00000 0.00005 0.00005 1.86838 A33 1.54602 0.00000 0.00000 0.00004 0.00004 1.54605 A34 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A35 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A36 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A37 1.84722 -0.00001 0.00000 0.00000 0.00000 1.84721 A38 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A39 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A40 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A41 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A42 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A43 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A44 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86838 A45 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A46 1.78479 0.00000 0.00000 0.00004 0.00004 1.78483 A47 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A48 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A49 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A50 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 D1 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D2 -2.81013 0.00000 0.00000 -0.00005 -0.00005 -2.81018 D3 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D4 -0.09520 0.00000 0.00000 0.00001 0.00001 -0.09520 D5 -1.15243 0.00000 0.00000 0.00008 0.00008 -1.15234 D6 1.73964 0.00000 0.00000 0.00006 0.00006 1.73970 D7 -0.55069 0.00000 0.00000 0.00022 0.00022 -0.55048 D8 1.55788 0.00000 0.00000 0.00021 0.00021 1.55809 D9 -2.72563 0.00000 0.00000 0.00021 0.00021 -2.72542 D10 3.00518 0.00000 0.00000 0.00016 0.00016 3.00534 D11 -1.16943 0.00000 0.00000 0.00015 0.00015 -1.16928 D12 0.83024 0.00000 0.00000 0.00015 0.00015 0.83039 D13 1.21330 0.00000 0.00000 0.00012 0.00012 1.21342 D14 -2.96131 0.00000 0.00000 0.00011 0.00011 -2.96120 D15 -0.96164 0.00000 0.00000 0.00011 0.00011 -0.96153 D16 0.99638 0.00000 0.00000 0.00013 0.00013 0.99651 D17 -3.03999 0.00000 0.00000 0.00013 0.00013 -3.03987 D18 -1.00158 0.00000 0.00000 0.00013 0.00013 -1.00145 D19 -1.12718 0.00000 0.00000 0.00012 0.00012 -1.12706 D20 1.11963 0.00000 0.00000 0.00012 0.00012 1.11975 D21 -3.12513 0.00000 0.00000 0.00012 0.00012 -3.12502 D22 3.11053 0.00000 0.00000 0.00013 0.00013 3.11066 D23 -0.92585 0.00000 0.00000 0.00013 0.00013 -0.92572 D24 1.11257 0.00000 0.00000 0.00013 0.00013 1.11270 D25 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D26 2.89303 0.00000 0.00000 -0.00004 -0.00004 2.89298 D27 -2.89295 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 -0.58093 0.00000 0.00000 -0.00003 -0.00003 -0.58096 D30 2.98721 0.00000 0.00000 0.00003 0.00003 2.98724 D31 1.15228 0.00000 0.00000 0.00006 0.00006 1.15234 D32 2.81023 0.00000 0.00000 -0.00004 -0.00004 2.81018 D33 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D34 -1.73975 0.00000 0.00000 0.00005 0.00005 -1.73970 D35 0.55026 0.00000 0.00000 0.00022 0.00022 0.55048 D36 2.72522 0.00000 0.00000 0.00020 0.00020 2.72543 D37 -1.55830 0.00000 0.00000 0.00021 0.00021 -1.55809 D38 -3.00550 0.00000 0.00000 0.00016 0.00016 -3.00534 D39 -0.83053 0.00000 0.00000 0.00014 0.00014 -0.83039 D40 1.16913 0.00000 0.00000 0.00015 0.00015 1.16928 D41 -1.21353 0.00000 0.00000 0.00010 0.00010 -1.21342 D42 0.96144 0.00000 0.00000 0.00009 0.00009 0.96153 D43 2.96111 0.00000 0.00000 0.00009 0.00009 2.96120 D44 1.00128 0.00000 0.00000 0.00017 0.00017 1.00145 D45 -0.99666 0.00000 0.00000 0.00015 0.00015 -0.99651 D46 3.03972 0.00000 0.00000 0.00014 0.00014 3.03987 D47 3.12486 0.00000 0.00000 0.00016 0.00016 3.12502 D48 1.12692 0.00000 0.00000 0.00014 0.00014 1.12706 D49 -1.11988 0.00000 0.00000 0.00013 0.00013 -1.11975 D50 -1.11286 0.00000 0.00000 0.00016 0.00016 -1.11270 D51 -3.11079 0.00000 0.00000 0.00013 0.00013 -3.11066 D52 0.92559 0.00000 0.00000 0.00013 0.00013 0.92572 D53 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D54 -2.09703 0.00000 0.00000 -0.00029 -0.00029 -2.09732 D55 2.16760 0.00000 0.00000 -0.00028 -0.00028 2.16732 D56 -2.16704 0.00000 0.00000 -0.00028 -0.00028 -2.16732 D57 2.01883 0.00000 0.00000 -0.00028 -0.00028 2.01855 D58 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D59 2.09760 0.00000 0.00000 -0.00029 -0.00029 2.09732 D60 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D61 -2.01827 0.00000 0.00000 -0.00028 -0.00028 -2.01855 D62 -2.16082 0.00000 0.00000 0.00017 0.00017 -2.16065 D63 -0.18738 0.00000 0.00000 0.00021 0.00021 -0.18717 D64 2.47159 0.00000 0.00000 0.00015 0.00015 2.47174 D65 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D66 -1.77273 0.00000 0.00000 -0.00012 -0.00012 -1.77285 D67 1.91808 0.00000 0.00000 -0.00014 -0.00014 1.91794 D68 -1.91778 0.00000 0.00000 -0.00016 -0.00016 -1.91794 D69 2.59251 0.00000 0.00000 -0.00011 -0.00011 2.59240 D70 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D71 1.77294 0.00000 0.00000 -0.00009 -0.00009 1.77285 D72 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D73 -2.59233 0.00000 0.00000 -0.00006 -0.00006 -2.59239 D74 2.37623 0.00000 0.00000 -0.00019 -0.00019 2.37603 D75 -1.78304 0.00000 0.00000 -0.00021 -0.00021 -1.78325 D76 0.30165 0.00000 0.00000 -0.00021 -0.00021 0.30144 D77 -0.30157 0.00000 0.00000 0.00013 0.00013 -0.30144 D78 -2.37616 0.00000 0.00000 0.00012 0.00012 -2.37604 D79 1.78311 0.00000 0.00000 0.00014 0.00014 1.78325 D80 2.16068 0.00000 0.00000 -0.00003 -0.00003 2.16065 D81 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D82 -2.47172 0.00000 0.00000 -0.00002 -0.00002 -2.47174 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-2.273233D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,18) 2.3009 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R11 R(4,15) 2.3012 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5577 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0987 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3929 -DE/DX = 0.0 ! ! R18 R(15,18) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0814 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4205 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0936 -DE/DX = 0.0 ! ! R22 R(17,21) 1.1045 -DE/DX = 0.0 ! ! R23 R(17,23) 1.4205 -DE/DX = 0.0 ! ! R24 R(18,22) 1.0814 -DE/DX = 0.0 ! ! R25 R(18,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.667 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0009 -DE/DX = 0.0 ! ! A3 A(2,1,18) 97.3189 -DE/DX = 0.0 ! ! A4 A(6,1,7) 115.9488 -DE/DX = 0.0 ! ! A5 A(6,1,18) 94.195 -DE/DX = 0.0 ! ! A6 A(7,1,18) 99.4765 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5405 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.1315 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.7625 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5418 -DE/DX = 0.0 ! ! A11 A(2,3,9) 119.7619 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.1304 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6707 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.0 -DE/DX = 0.0 ! ! A15 A(3,4,15) 97.3119 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.9486 -DE/DX = 0.0 ! ! A17 A(5,4,15) 94.188 -DE/DX = 0.0 ! ! A18 A(10,4,15) 99.4845 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8252 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.1647 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.0585 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.9636 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.1836 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3234 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8258 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.0575 -DE/DX = 0.0 ! ! A27 A(1,6,13) 110.1649 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.1846 -DE/DX = 0.0 ! ! A29 A(5,6,13) 110.9621 -DE/DX = 0.0 ! ! A30 A(12,6,13) 105.3242 -DE/DX = 0.0 ! ! A31 A(4,15,16) 102.2651 -DE/DX = 0.0 ! ! A32 A(4,15,18) 107.0478 -DE/DX = 0.0 ! ! A33 A(4,15,19) 88.5802 -DE/DX = 0.0 ! ! A34 A(16,15,18) 108.9501 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4634 -DE/DX = 0.0 ! ! A36 A(18,15,19) 127.2486 -DE/DX = 0.0 ! ! A37 A(15,16,17) 105.8376 -DE/DX = 0.0 ! ! A38 A(16,17,20) 109.5616 -DE/DX = 0.0 ! ! A39 A(16,17,21) 109.8899 -DE/DX = 0.0 ! ! A40 A(16,17,23) 107.291 -DE/DX = 0.0 ! ! A41 A(20,17,21) 110.5843 -DE/DX = 0.0 ! ! A42 A(20,17,23) 109.5607 -DE/DX = 0.0 ! ! A43 A(21,17,23) 109.8913 -DE/DX = 0.0 ! ! A44 A(1,18,15) 107.0531 -DE/DX = 0.0 ! ! A45 A(1,18,22) 88.5829 -DE/DX = 0.0 ! ! A46 A(1,18,23) 102.2608 -DE/DX = 0.0 ! ! A47 A(15,18,22) 127.2469 -DE/DX = 0.0 ! ! A48 A(15,18,23) 108.951 -DE/DX = 0.0 ! ! A49 A(22,18,23) 116.4617 -DE/DX = 0.0 ! ! A50 A(17,23,18) 105.8362 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2882 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -161.0085 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -171.1581 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -5.4548 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -66.0293 -DE/DX = 0.0 ! ! D6 D(18,1,2,8) 99.674 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -31.5523 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 89.26 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -156.1671 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 172.1842 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -67.0036 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 47.5694 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 69.517 -DE/DX = 0.0 ! ! D14 D(18,1,6,12) -169.6707 -DE/DX = 0.0 ! ! D15 D(18,1,6,13) -55.0978 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) 57.0883 -DE/DX = 0.0 ! ! D17 D(2,1,18,22) -174.1788 -DE/DX = 0.0 ! ! D18 D(2,1,18,23) -57.3861 -DE/DX = 0.0 ! ! D19 D(6,1,18,15) -64.5826 -DE/DX = 0.0 ! ! D20 D(6,1,18,22) 64.1503 -DE/DX = 0.0 ! ! D21 D(6,1,18,23) -179.057 -DE/DX = 0.0 ! ! D22 D(7,1,18,15) 178.22 -DE/DX = 0.0 ! ! D23 D(7,1,18,22) -53.0471 -DE/DX = 0.0 ! ! D24 D(7,1,18,23) 63.7456 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0033 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 165.7583 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -165.754 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.001 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.2848 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 171.1545 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 66.0208 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 161.0142 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 5.4535 -DE/DX = 0.0 ! ! D34 D(9,3,4,15) -99.6802 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 31.5275 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 156.1437 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -89.2838 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -172.2023 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -47.5861 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 66.9864 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) -69.5299 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 55.0863 -DE/DX = 0.0 ! ! D43 D(15,4,5,14) 169.6588 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) 57.369 -DE/DX = 0.0 ! ! D45 D(3,4,15,18) -57.1042 -DE/DX = 0.0 ! ! D46 D(3,4,15,19) 174.1632 -DE/DX = 0.0 ! ! D47 D(5,4,15,16) 179.0411 -DE/DX = 0.0 ! ! D48 D(5,4,15,18) 64.568 -DE/DX = 0.0 ! ! D49 D(5,4,15,19) -64.1646 -DE/DX = 0.0 ! ! D50 D(10,4,15,16) -63.762 -DE/DX = 0.0 ! ! D51 D(10,4,15,18) -178.2352 -DE/DX = 0.0 ! ! D52 D(10,4,15,19) 53.0323 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0163 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -120.1509 -DE/DX = 0.0 ! ! D55 D(4,5,6,13) 124.1944 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -124.1621 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 115.6707 -DE/DX = 0.0 ! ! D58 D(11,5,6,13) 0.016 -DE/DX = 0.0 ! ! D59 D(14,5,6,1) 120.1838 -DE/DX = 0.0 ! ! D60 D(14,5,6,12) 0.0166 -DE/DX = 0.0 ! ! D61 D(14,5,6,13) -115.6382 -DE/DX = 0.0 ! ! D62 D(4,15,16,17) -123.806 -DE/DX = 0.0 ! ! D63 D(18,15,16,17) -10.7361 -DE/DX = 0.0 ! ! D64 D(19,15,16,17) 141.6116 -DE/DX = 0.0 ! ! D65 D(4,15,18,1) 0.0096 -DE/DX = 0.0 ! ! D66 D(4,15,18,22) -101.5701 -DE/DX = 0.0 ! ! D67 D(4,15,18,23) 109.8978 -DE/DX = 0.0 ! ! D68 D(16,15,18,1) -109.8807 -DE/DX = 0.0 ! ! D69 D(16,15,18,22) 148.5396 -DE/DX = 0.0 ! ! D70 D(16,15,18,23) 0.0076 -DE/DX = 0.0 ! ! D71 D(19,15,18,1) 101.5821 -DE/DX = 0.0 ! ! D72 D(19,15,18,22) 0.0023 -DE/DX = 0.0 ! ! D73 D(19,15,18,23) -148.5297 -DE/DX = 0.0 ! ! D74 D(15,16,17,20) 136.1479 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -102.1605 -DE/DX = 0.0 ! ! D76 D(15,16,17,23) 17.2833 -DE/DX = 0.0 ! ! D77 D(16,17,23,18) -17.2785 -DE/DX = 0.0 ! ! D78 D(20,17,23,18) -136.1437 -DE/DX = 0.0 ! ! D79 D(21,17,23,18) 102.1644 -DE/DX = 0.0 ! ! D80 D(1,18,23,17) 123.7981 -DE/DX = 0.0 ! ! D81 D(15,18,23,17) 10.7238 -DE/DX = 0.0 ! ! 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WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 9 minutes 42.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 18:30:03 2017.