Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6376. 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 01-Mar-2018 ****************************************** %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6003 -0.70396 1.45253 C 0.99057 -1.35669 0.29099 C 0.99061 1.35669 0.29099 C 0.60032 0.70398 1.45252 H 0.13851 -1.24938 2.27027 H 0.13853 1.24941 2.27026 C -0.6225 -0.69968 -0.95584 H -0.29518 -1.41438 -1.68653 C -0.62251 0.69967 -0.95586 H -0.29516 1.41437 -1.68653 H 0.83624 2.43008 0.1889 H 0.83622 -2.43008 0.18894 O -1.74922 -1.16425 -0.24387 O -1.74921 1.16426 -0.24389 C -2.40397 0.00001 0.32814 H -2.23761 0.00002 1.41332 H -3.44953 0.00001 -0.00435 C 2.08104 0.77127 -0.57424 H 2.01845 1.15697 -1.60859 H 3.05461 1.13689 -0.18252 C 2.08103 -0.77129 -0.57423 H 3.05458 -1.13692 -0.18248 H 2.01846 -1.15701 -1.60857 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.142 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1421 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.4531 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4531 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0979 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0972 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1113 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0432 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.889 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.147 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5332 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1234 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 120.0055 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1066 calculate D2E/DX2 analytically ! ! A8 A(7,2,21) 95.2431 calculate D2E/DX2 analytically ! ! A9 A(12,2,21) 115.5097 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5323 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.124 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 120.0062 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1046 calculate D2E/DX2 analytically ! ! A14 A(9,3,18) 95.2421 calculate D2E/DX2 analytically ! ! A15 A(11,3,18) 115.5101 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0434 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1469 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.889 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8432 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8627 calculate D2E/DX2 analytically ! ! A21 A(2,7,13) 101.9212 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7532 calculate D2E/DX2 analytically ! ! A23 A(8,7,13) 111.5735 calculate D2E/DX2 analytically ! ! A24 A(9,7,13) 109.2168 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.861 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8417 calculate D2E/DX2 analytically ! ! A27 A(3,9,14) 101.9211 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7541 calculate D2E/DX2 analytically ! ! A29 A(7,9,14) 109.2174 calculate D2E/DX2 analytically ! ! A30 A(10,9,14) 111.574 calculate D2E/DX2 analytically ! ! A31 A(7,13,15) 107.1301 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 107.1301 calculate D2E/DX2 analytically ! ! A33 A(13,15,14) 106.4975 calculate D2E/DX2 analytically ! ! A34 A(13,15,16) 108.7138 calculate D2E/DX2 analytically ! ! A35 A(13,15,17) 108.0664 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 108.7136 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 108.0663 calculate D2E/DX2 analytically ! ! A38 A(16,15,17) 116.3556 calculate D2E/DX2 analytically ! ! A39 A(3,18,19) 111.0933 calculate D2E/DX2 analytically ! ! A40 A(3,18,20) 107.6438 calculate D2E/DX2 analytically ! ! A41 A(3,18,21) 112.8092 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3412 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.4164 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.2087 calculate D2E/DX2 analytically ! ! A45 A(2,21,18) 112.8093 calculate D2E/DX2 analytically ! ! A46 A(2,21,22) 107.6436 calculate D2E/DX2 analytically ! ! A47 A(2,21,23) 111.0932 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.2087 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.4163 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3412 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1031 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0595 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,21) 35.4303 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9307 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0257 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,21) -155.5359 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.118 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1187 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2697 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2575 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,13) -57.6703 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2521 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2751 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,13) 64.3473 calculate D2E/DX2 analytically ! ! D17 D(21,2,7,8) 69.4858 calculate D2E/DX2 analytically ! ! D18 D(21,2,7,9) -63.987 calculate D2E/DX2 analytically ! ! D19 D(21,2,7,13) -178.9148 calculate D2E/DX2 analytically ! ! D20 D(1,2,21,18) -33.7149 calculate D2E/DX2 analytically ! ! D21 D(1,2,21,22) 86.8357 calculate D2E/DX2 analytically ! ! D22 D(1,2,21,23) -158.314 calculate D2E/DX2 analytically ! ! D23 D(7,2,21,18) 68.1157 calculate D2E/DX2 analytically ! ! D24 D(7,2,21,22) -171.3337 calculate D2E/DX2 analytically ! ! D25 D(7,2,21,23) -56.4834 calculate D2E/DX2 analytically ! ! D26 D(12,2,21,18) 169.6932 calculate D2E/DX2 analytically ! ! D27 D(12,2,21,22) -69.7563 calculate D2E/DX2 analytically ! ! D28 D(12,2,21,23) 45.0941 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1028 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9312 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0565 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0224 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,1) -35.4291 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,6) 155.5369 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.258 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2693 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,14) 57.6697 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2755 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2518 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,14) -64.3478 calculate D2E/DX2 analytically ! ! D41 D(18,3,9,7) 63.9868 calculate D2E/DX2 analytically ! ! D42 D(18,3,9,10) -69.4859 calculate D2E/DX2 analytically ! ! D43 D(18,3,9,14) 178.9145 calculate D2E/DX2 analytically ! ! D44 D(4,3,18,19) 158.3119 calculate D2E/DX2 analytically ! ! D45 D(4,3,18,20) -86.8377 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,21) 33.7129 calculate D2E/DX2 analytically ! ! D47 D(9,3,18,19) 56.4829 calculate D2E/DX2 analytically ! ! D48 D(9,3,18,20) 171.3332 calculate D2E/DX2 analytically ! ! D49 D(9,3,18,21) -68.1162 calculate D2E/DX2 analytically ! ! D50 D(11,3,18,19) -45.092 calculate D2E/DX2 analytically ! ! D51 D(11,3,18,20) 69.7584 calculate D2E/DX2 analytically ! ! D52 D(11,3,18,21) -169.691 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0002 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5691 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,14) -110.0081 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.572 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0031 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,14) 146.4197 calculate D2E/DX2 analytically ! ! D59 D(13,7,9,3) 110.0093 calculate D2E/DX2 analytically ! ! D60 D(13,7,9,10) -146.4219 calculate D2E/DX2 analytically ! ! D61 D(13,7,9,14) 0.0009 calculate D2E/DX2 analytically ! ! D62 D(2,7,13,15) 108.3977 calculate D2E/DX2 analytically ! ! D63 D(8,7,13,15) -159.1885 calculate D2E/DX2 analytically ! ! D64 D(9,7,13,15) -5.5302 calculate D2E/DX2 analytically ! ! D65 D(3,9,14,15) -108.3975 calculate D2E/DX2 analytically ! ! D66 D(7,9,14,15) 5.5287 calculate D2E/DX2 analytically ! ! D67 D(10,9,14,15) 159.1904 calculate D2E/DX2 analytically ! ! D68 D(7,13,15,14) 8.747 calculate D2E/DX2 analytically ! ! D69 D(7,13,15,16) -108.2291 calculate D2E/DX2 analytically ! ! D70 D(7,13,15,17) 124.6479 calculate D2E/DX2 analytically ! ! D71 D(9,14,15,13) -8.7464 calculate D2E/DX2 analytically ! ! D72 D(9,14,15,16) 108.2298 calculate D2E/DX2 analytically ! ! D73 D(9,14,15,17) -124.6473 calculate D2E/DX2 analytically ! ! D74 D(3,18,21,2) 0.0012 calculate D2E/DX2 analytically ! ! D75 D(3,18,21,22) -119.6499 calculate D2E/DX2 analytically ! ! D76 D(3,18,21,23) 124.9696 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,2) -124.9672 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.3817 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 0.0012 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,2) 119.6524 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 0.0013 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -115.3793 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 0.600302 -0.703964 1.452528 2 6 0 0.990566 -1.356689 0.290993 3 6 0 0.990605 1.356693 0.290992 4 6 0 0.600318 0.703984 1.452523 5 1 0 0.138509 -1.249375 2.270270 6 1 0 0.138533 1.249410 2.270260 7 6 0 -0.622500 -0.699681 -0.955843 8 1 0 -0.295176 -1.414383 -1.686528 9 6 0 -0.622510 0.699673 -0.955861 10 1 0 -0.295162 1.414371 -1.686534 11 1 0 0.836240 2.430078 0.188902 12 1 0 0.836217 -2.430082 0.188939 13 8 0 -1.749215 -1.164253 -0.243873 14 8 0 -1.749210 1.164258 -0.243891 15 6 0 -2.403967 0.000007 0.328136 16 1 0 -2.237614 0.000017 1.413317 17 1 0 -3.449529 0.000007 -0.004345 18 6 0 2.081038 0.771268 -0.574241 19 1 0 2.018451 1.156969 -1.608587 20 1 0 3.054610 1.136889 -0.182524 21 6 0 2.081027 -0.771292 -0.574228 22 1 0 3.054585 -1.136921 -0.182483 23 1 0 2.018456 -1.157009 -1.608569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388351 0.000000 3 C 2.397459 2.713382 0.000000 4 C 1.407948 2.397461 1.388347 0.000000 5 H 1.086015 2.157558 3.381597 2.167392 0.000000 6 H 2.167392 3.381599 2.157554 1.086015 2.498785 7 C 2.701021 2.142018 2.895752 3.043975 3.359926 8 H 3.340696 2.359460 3.639049 3.891405 3.983913 9 C 3.043978 2.895735 2.142069 2.701044 3.845239 10 H 3.891389 3.639022 2.359477 3.340690 4.789563 11 H 3.387423 3.791285 1.089223 2.152161 4.284541 12 H 2.152161 1.089225 3.791295 3.387427 2.492550 13 O 2.934258 2.798127 3.761365 3.447952 3.145101 14 O 3.447941 3.761336 2.798163 2.934272 3.963598 15 C 3.284123 3.655798 3.655830 3.284137 3.434680 16 H 2.924191 3.677147 3.677170 2.924203 2.818033 17 H 4.361099 4.652128 4.652162 4.361113 4.428188 18 C 2.911474 2.542825 1.510098 2.510942 3.993452 19 H 3.852875 3.314126 2.169045 3.403923 4.936619 20 H 3.476458 3.271456 2.129002 2.980660 4.496009 21 C 2.510940 1.510100 2.542822 2.911470 3.477515 22 H 2.980640 2.129003 3.271437 3.476435 3.812105 23 H 3.403928 2.169047 3.314138 3.852881 4.311395 6 7 8 9 10 6 H 0.000000 7 C 3.845240 0.000000 8 H 4.789579 1.073238 0.000000 9 C 3.359949 1.399354 2.260587 0.000000 10 H 3.983908 2.260592 2.828754 1.073235 0.000000 11 H 2.492554 3.637823 4.424615 2.536284 2.414330 12 H 4.284544 2.536271 2.414347 3.637831 4.424617 13 O 3.963613 1.411459 2.063504 2.291421 3.293151 14 O 3.145120 2.291423 3.293145 1.411451 2.063500 15 C 3.434699 2.304732 3.241353 2.304728 3.241355 16 H 2.818051 2.951456 3.922070 2.951455 3.922065 17 H 4.428208 3.063822 3.844500 3.063813 3.844505 18 C 3.477518 3.101359 3.414769 2.731288 2.701315 19 H 4.311391 3.293607 3.459884 2.758595 2.329192 20 H 3.812127 4.182362 4.471251 3.782912 3.682393 21 C 3.993449 2.731266 2.701318 3.101370 3.414765 22 H 4.495985 3.782885 3.682395 4.182370 4.471249 23 H 4.936626 2.758595 2.329208 3.293630 3.459899 11 12 13 14 15 11 H 0.000000 12 H 4.860160 0.000000 13 O 4.448717 2.911032 0.000000 14 O 2.911041 4.448714 2.328511 0.000000 15 C 4.052601 4.052592 1.453064 1.453066 0.000000 16 H 4.105237 4.105231 2.083348 2.083347 1.097858 17 H 4.930558 4.930549 2.074595 2.074596 1.097152 18 C 2.209878 3.518617 4.304210 3.864502 4.639439 19 H 2.499879 4.182788 4.630964 4.007208 4.964598 20 H 2.594506 4.216934 5.326890 4.804290 5.599048 21 C 3.518612 2.209878 3.864493 4.304206 4.639433 22 H 4.216926 2.594490 4.804270 5.326879 5.599029 23 H 4.182790 2.499888 4.007218 4.630975 4.964608 16 17 18 19 20 16 H 0.000000 17 H 1.865075 0.000000 18 C 4.816219 5.613092 0.000000 19 H 5.346450 5.814719 1.105692 0.000000 20 H 5.643299 6.605155 1.111289 1.762863 0.000000 21 C 4.816214 5.613085 1.542560 2.189065 2.177717 22 H 5.643277 6.605137 2.177717 2.892970 2.273810 23 H 5.346460 5.814730 2.189064 2.313978 2.892955 21 22 23 21 C 0.000000 22 H 1.111289 0.000000 23 H 1.105692 1.762864 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 -0.600302 0.703964 1.452528 2 6 0 -0.990566 1.356689 0.290993 3 6 0 -0.990605 -1.356693 0.290992 4 6 0 -0.600318 -0.703984 1.452523 5 1 0 -0.138509 1.249375 2.270270 6 1 0 -0.138533 -1.249410 2.270260 7 6 0 0.622500 0.699681 -0.955843 8 1 0 0.295176 1.414383 -1.686528 9 6 0 0.622510 -0.699673 -0.955861 10 1 0 0.295162 -1.414371 -1.686534 11 1 0 -0.836240 -2.430078 0.188902 12 1 0 -0.836217 2.430082 0.188939 13 8 0 1.749215 1.164253 -0.243873 14 8 0 1.749210 -1.164258 -0.243891 15 6 0 2.403967 -0.000007 0.328136 16 1 0 2.237614 -0.000017 1.413317 17 1 0 3.449529 -0.000007 -0.004345 18 6 0 -2.081038 -0.771268 -0.574241 19 1 0 -2.018451 -1.156969 -1.608587 20 1 0 -3.054610 -1.136889 -0.182524 21 6 0 -2.081027 0.771292 -0.574228 22 1 0 -3.054585 1.136921 -0.182483 23 1 0 -2.018456 1.157009 -1.608569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533423 1.0814385 0.9942939 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134406650719 1.330299167156 2.744880120348 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 -1.134406650719 1.330299167156 2.744880120348 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 -1.134406650719 1.330299167156 2.744880120348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134406650719 1.330299167156 2.744880120348 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.871898855810 2.563770582168 0.549897076587 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 -1.871898855810 2.563770582168 0.549897076587 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 -1.871898855810 2.563770582168 0.549897076587 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.871898855810 2.563770582168 0.549897076587 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.871972033149 -2.563778291741 0.549895186861 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 -1.871972033149 -2.563778291741 0.549895186861 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 -1.871972033149 -2.563778291741 0.549895186861 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.871972033149 -2.563778291741 0.549895186861 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134436615487 -1.330336962191 2.744870671717 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 -1.134436615487 -1.330336962191 2.744870671717 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 -1.134436615487 -1.330336962191 2.744870671717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134436615487 -1.330336962191 2.744870671717 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.261744455558 2.360976675856 4.290188547706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.261744455558 2.360976675856 4.290188547706 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.261789328288 -2.361042639111 4.290169650445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.261789328288 -2.361042639111 4.290169650445 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.176354244849 1.322205705363 -1.806281496036 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.176354244849 1.322205705363 -1.806281496036 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.176354244849 1.322205705363 -1.806281496036 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.176354244849 1.322205705363 -1.806281496036 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.557801390640 2.672796689020 -3.187076035443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.557801390640 2.672796689020 -3.187076035443 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.176373411308 -1.322190117593 -1.806315511106 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.176373411308 -1.322190117593 -1.806315511106 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.176373411308 -1.322190117593 -1.806315511106 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.176373411308 -1.322190117593 -1.806315511106 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.557775478648 -2.672773668287 -3.187087373800 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 0.557775478648 -2.672773668287 -3.187087373800 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.580264252157 -4.592181947193 0.356973045954 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 -1.580264252157 -4.592181947193 0.356973045954 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.580221723417 4.592189414817 0.357042965821 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.580221723417 4.592189414817 0.357042965821 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 37 S 6 bf 103 - 103 3.305536935293 2.200119771119 -0.460853181205 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 O13 Shell 38 SP 3 bf 104 - 107 3.305536935293 2.200119771119 -0.460853181205 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 O13 Shell 39 SP 1 bf 108 - 111 3.305536935293 2.200119771119 -0.460853181205 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 40 D 1 bf 112 - 117 3.305536935293 2.200119771119 -0.460853181205 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 41 S 6 bf 118 - 118 3.305527934603 -2.200128316294 -0.460887196276 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 O14 Shell 42 SP 3 bf 119 - 122 3.305527934603 -2.200128316294 -0.460887196276 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 O14 Shell 43 SP 1 bf 123 - 126 3.305527934603 -2.200128316294 -0.460887196276 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 44 D 1 bf 127 - 132 3.305527934603 -2.200128316294 -0.460887196276 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 4.542839124223 -0.000012650399 0.620087174341 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 46 SP 3 bf 134 - 137 4.542839124223 -0.000012650399 0.620087174341 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 47 SP 1 bf 138 - 141 4.542839124223 -0.000012650399 0.620087174341 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 4.542839124223 -0.000012650399 0.620087174341 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 4.228477512841 -0.000031579662 2.670782068952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 4.228477512841 -0.000031579662 2.670782068952 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 6.518664959176 -0.000012449261 -0.008210860047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 6.518664959176 -0.000012449261 -0.008210860047 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.932591882030 -1.457485580166 -1.085158224274 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 -3.932591882030 -1.457485580166 -1.085158224274 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 -3.932591882030 -1.457485580166 -1.085158224274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.932591882030 -1.457485580166 -1.085158224274 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.814319518353 -2.186354827306 -3.039788890920 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 -3.814319518353 -2.186354827306 -3.039788890920 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.772376262340 -2.148409325886 -0.344920372679 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 -5.772376262340 -2.148409325886 -0.344920372679 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.932571391789 1.457530363380 -1.085133657835 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 C21 Shell 62 SP 3 bf 172 - 175 -3.932571391789 1.457530363380 -1.085133657835 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 C21 Shell 63 SP 1 bf 176 - 179 -3.932571391789 1.457530363380 -1.085133657835 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.932571391789 1.457530363380 -1.085133657835 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.772329456605 2.148468852335 -0.344842893907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.772329456605 2.148468852335 -0.344842893907 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.814329412129 2.186429870216 -3.039754875850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.814329412129 2.186429870216 -3.039754875850 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6038668254 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) = -500.485114033 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.78D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06449 1.08625 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19660 1.22466 1.23176 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43125 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48044 1.54389 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65743 1.71052 1.72672 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86719 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97109 1.98521 1.99430 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02906 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17238 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24887 2.28816 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01600 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42130 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00003 0.00001 -0.00006 -0.00014 0.00016 2 2S -0.00008 0.00002 -0.00013 -0.00024 0.00048 3 2PX -0.00004 0.00004 -0.00009 -0.00004 0.00000 4 2PY -0.00001 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00002 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00090 -0.00019 0.00131 -0.00004 -0.00142 7 3PX 0.00006 -0.00002 0.00006 0.00006 -0.00032 8 3PY -0.00027 0.00008 0.00025 -0.00031 0.00161 9 3PZ -0.00029 0.00010 -0.00036 -0.00015 -0.00004 10 4XX -0.00007 0.00004 -0.00011 -0.00013 0.00018 11 4YY -0.00004 0.00004 -0.00006 -0.00013 0.00015 12 4ZZ -0.00003 0.00002 -0.00004 -0.00011 0.00011 13 4XY -0.00002 0.00000 0.00002 -0.00006 0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00006 0.00005 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 17 2S 0.00007 -0.00008 0.00017 -0.00048 0.00101 18 2PX -0.00003 0.00006 0.00002 -0.00004 -0.00003 19 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ -0.00001 0.00002 0.00000 -0.00005 0.00014 21 3S -0.00072 0.00062 -0.00123 0.00201 -0.00438 22 3PX 0.00006 -0.00026 -0.00029 0.00111 -0.00154 23 3PY 0.00031 -0.00020 0.00060 -0.00031 0.00116 24 3PZ 0.00009 -0.00033 -0.00042 -0.00013 -0.00011 25 4XX -0.00003 0.00003 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 28 4XY 0.00000 0.00002 0.00004 -0.00010 0.00017 29 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 30 4YZ -0.00001 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 -0.00004 0.00017 -0.00048 -0.00101 33 2PX 0.00006 0.00004 0.00002 -0.00004 0.00003 34 2PY 0.00001 0.00000 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 36 3S 0.00093 0.00019 -0.00123 0.00201 0.00438 37 3PX -0.00018 -0.00020 -0.00029 0.00110 0.00154 38 3PY 0.00037 0.00003 -0.00060 0.00031 0.00116 39 3PZ -0.00024 -0.00024 -0.00042 -0.00013 0.00011 40 4XX 0.00004 0.00001 0.00004 -0.00004 -0.00007 41 4YY 0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 43 4XY -0.00001 -0.00002 -0.00004 0.00010 0.00017 44 4XZ 0.00001 0.00000 -0.00003 -0.00010 -0.00014 45 4YZ -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00003 0.00000 -0.00006 -0.00014 -0.00016 47 2S 0.00008 -0.00002 -0.00013 -0.00024 -0.00048 48 2PX 0.00006 0.00002 -0.00009 -0.00004 0.00000 49 2PY -0.00002 -0.00002 -0.00002 -0.00005 0.00004 50 2PZ -0.00003 -0.00001 -0.00001 0.00016 0.00016 51 3S -0.00088 0.00027 0.00131 -0.00004 0.00142 52 3PX -0.00006 0.00001 0.00006 0.00006 0.00032 53 3PY -0.00028 0.00006 -0.00025 0.00031 0.00161 54 3PZ 0.00030 -0.00006 -0.00036 -0.00015 0.00004 55 4XX 0.00008 0.00000 -0.00011 -0.00013 -0.00018 56 4YY 0.00006 0.00001 -0.00006 -0.00013 -0.00015 57 4ZZ 0.00004 0.00000 -0.00004 -0.00011 -0.00011 58 4XY -0.00001 0.00001 -0.00002 0.00006 0.00008 59 4XZ -0.00002 -0.00001 0.00002 -0.00006 -0.00005 60 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 61 5 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 62 2S 0.00003 -0.00002 -0.00023 -0.00002 -0.00006 63 6 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00000 -0.00023 -0.00002 0.00006 65 7 C 1S -0.00001 0.00000 -0.00015 0.70224 -0.70229 66 2S -0.00006 0.00025 -0.00042 0.03471 -0.03581 67 2PX -0.00018 0.00021 0.00001 0.00032 -0.00027 68 2PY -0.00006 0.00014 0.00014 0.00022 0.00013 69 2PZ -0.00011 0.00013 0.00000 0.00053 -0.00063 70 3S 0.00119 -0.00173 0.00097 -0.00807 0.02101 71 3PX 0.00096 -0.00073 0.00072 0.00015 0.00040 72 3PY 0.00035 -0.00065 -0.00052 -0.00078 -0.00507 73 3PZ 0.00070 -0.00044 0.00075 -0.00104 0.00366 74 4XX -0.00010 0.00010 0.00007 -0.00634 0.00605 75 4YY -0.00014 0.00003 -0.00004 -0.00637 0.00572 76 4ZZ -0.00006 0.00003 -0.00006 -0.00633 0.00600 77 4XY -0.00003 0.00009 -0.00004 0.00007 0.00005 78 4XZ -0.00005 0.00006 0.00015 0.00017 -0.00015 79 4YZ -0.00001 0.00007 0.00001 -0.00011 0.00003 80 8 H 1S 0.00000 0.00012 0.00006 -0.00022 0.00011 81 2S 0.00006 0.00014 0.00034 0.00161 -0.00052 82 9 C 1S 0.00001 0.00000 -0.00015 0.70193 0.70260 83 2S 0.00018 0.00018 -0.00042 0.03469 0.03582 84 2PX 0.00026 0.00010 0.00001 0.00032 0.00027 85 2PY -0.00012 -0.00010 -0.00014 -0.00022 0.00013 86 2PZ 0.00016 0.00006 0.00000 0.00053 0.00063 87 3S -0.00187 -0.00094 0.00097 -0.00806 -0.02102 88 3PX -0.00120 -0.00018 0.00072 0.00015 -0.00040 89 3PY 0.00062 0.00040 0.00052 0.00078 -0.00507 90 3PZ -0.00082 -0.00004 0.00075 -0.00103 -0.00366 91 4XX 0.00014 0.00004 0.00007 -0.00633 -0.00605 92 4YY 0.00013 -0.00004 -0.00004 -0.00637 -0.00572 93 4ZZ 0.00006 0.00000 -0.00006 -0.00633 -0.00601 94 4XY -0.00007 -0.00006 0.00004 -0.00007 0.00005 95 4XZ 0.00007 0.00002 0.00015 0.00017 0.00015 96 4YZ -0.00004 -0.00006 -0.00001 0.00011 0.00003 97 10 H 1S 0.00006 0.00011 0.00006 -0.00022 -0.00011 98 2S 0.00002 0.00015 0.00034 0.00161 0.00052 99 11 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 100 2S 0.00005 -0.00001 -0.00016 -0.00016 -0.00019 101 12 H 1S -0.00001 0.00001 0.00001 -0.00010 0.00014 102 2S -0.00004 0.00001 -0.00016 -0.00016 0.00019 103 13 O 1S -0.50471 0.85485 -0.00008 -0.00004 0.00015 104 2S -0.01303 0.02218 -0.00008 0.00002 0.00046 105 2PX 0.00013 -0.00021 -0.00008 0.00008 -0.00005 106 2PY 0.00045 -0.00073 0.00000 -0.00003 -0.00004 107 2PZ 0.00006 -0.00007 -0.00006 0.00007 -0.00001 108 3S -0.00675 0.01114 0.00171 0.00047 -0.00429 109 3PX 0.00028 -0.00027 0.00059 -0.00046 0.00080 110 3PY 0.00011 -0.00038 0.00011 0.00059 0.00050 111 3PZ 0.00009 -0.00012 0.00043 -0.00024 0.00001 112 4XX 0.00418 -0.00704 -0.00019 -0.00020 0.00042 113 4YY 0.00417 -0.00714 -0.00051 -0.00005 0.00042 114 4ZZ 0.00418 -0.00704 -0.00007 -0.00008 0.00036 115 4XY -0.00001 0.00000 0.00017 -0.00008 0.00015 116 4XZ 0.00000 -0.00004 -0.00017 -0.00028 0.00034 117 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 118 14 O 1S 0.85484 0.50472 -0.00008 -0.00004 -0.00015 119 2S 0.02212 0.01313 -0.00008 0.00002 -0.00046 120 2PX -0.00021 -0.00012 -0.00008 0.00008 0.00005 121 2PY 0.00075 0.00042 0.00000 0.00003 -0.00004 122 2PZ -0.00009 -0.00003 -0.00006 0.00007 0.00001 123 3S 0.01129 0.00649 0.00171 0.00046 0.00429 124 3PX -0.00038 -0.00010 0.00059 -0.00046 -0.00080 125 3PY 0.00028 0.00028 -0.00011 -0.00060 0.00050 126 3PZ -0.00013 -0.00006 0.00043 -0.00024 -0.00001 127 4XX -0.00706 -0.00415 -0.00019 -0.00020 -0.00042 128 4YY -0.00710 -0.00423 -0.00051 -0.00005 -0.00042 129 4ZZ -0.00706 -0.00414 -0.00007 -0.00008 -0.00036 130 4XY -0.00001 0.00000 -0.00017 0.00008 0.00015 131 4XZ -0.00002 -0.00004 -0.00017 -0.00028 -0.00034 132 4YZ -0.00001 0.00000 -0.00018 0.00005 0.00012 133 15 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 134 2S 0.00007 0.00026 0.04856 -0.00063 0.00000 135 2PX -0.00005 -0.00018 -0.00075 -0.00005 0.00000 136 2PY -0.00039 0.00010 0.00000 0.00000 0.00012 137 2PZ -0.00005 -0.00018 -0.00055 -0.00008 0.00000 138 3S -0.00068 -0.00265 -0.01419 0.00283 0.00000 139 3PX 0.00014 0.00056 0.00099 -0.00136 0.00000 140 3PY 0.00105 -0.00027 0.00000 0.00000 0.00018 141 3PZ 0.00015 0.00057 0.00022 -0.00067 0.00000 142 4XX 0.00003 0.00013 -0.00869 0.00008 0.00000 143 4YY 0.00011 0.00042 -0.00878 -0.00001 0.00000 144 4ZZ 0.00003 0.00011 -0.00871 -0.00005 0.00000 145 4XY 0.00017 -0.00004 0.00000 0.00000 0.00000 146 4XZ 0.00003 0.00010 -0.00003 0.00022 0.00000 147 4YZ 0.00017 -0.00004 0.00000 0.00000 0.00002 148 16 H 1S 0.00004 0.00015 -0.00007 -0.00013 0.00000 149 2S 0.00001 0.00003 0.00284 -0.00028 0.00000 150 17 H 1S 0.00004 0.00016 -0.00019 -0.00008 0.00000 151 2S 0.00002 0.00008 0.00242 0.00011 0.00000 152 18 C 1S 0.00003 0.00001 -0.00002 -0.00007 -0.00004 153 2S 0.00013 0.00005 -0.00005 -0.00012 -0.00011 154 2PX 0.00001 0.00000 -0.00001 -0.00014 -0.00013 155 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 156 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 157 3S -0.00097 -0.00025 0.00014 0.00028 -0.00031 158 3PX -0.00050 -0.00011 0.00023 0.00036 0.00039 159 3PY -0.00010 0.00011 0.00017 -0.00004 -0.00019 160 3PZ -0.00011 -0.00005 0.00008 -0.00035 -0.00053 161 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 162 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 163 4ZZ 0.00002 0.00001 -0.00001 -0.00003 -0.00003 164 4XY 0.00000 0.00001 0.00001 -0.00003 0.00001 165 4XZ -0.00002 -0.00001 0.00002 -0.00002 -0.00001 166 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H 1S 0.53124 189 2S 0.34273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882620 0.528001 -0.040478 0.551362 0.368951 -0.050671 2 C 0.528001 5.034196 -0.023547 -0.040477 -0.050518 0.005937 3 C -0.040478 -0.023547 5.034188 0.528009 0.005937 -0.050518 4 C 0.551362 -0.040477 0.528009 4.882603 -0.050670 0.368951 5 H 0.368951 -0.050518 0.005937 -0.050670 0.612710 -0.007234 6 H -0.050671 0.005937 -0.050518 0.368951 -0.007234 0.612712 7 C -0.021704 0.159095 -0.012644 -0.036076 0.000657 0.000524 8 H 0.000170 -0.034841 0.002269 0.001386 -0.000176 0.000013 9 C -0.036079 -0.012646 0.159088 -0.021700 0.000524 0.000657 10 H 0.001386 0.002269 -0.034838 0.000169 0.000013 -0.000176 11 H 0.006847 0.000278 0.361981 -0.036893 -0.000140 -0.007364 12 H -0.036893 0.361981 0.000278 0.006847 -0.007364 -0.000140 13 O 0.003096 -0.032975 -0.000166 0.002954 0.000094 -0.000046 14 O 0.002955 -0.000166 -0.032973 0.003096 -0.000046 0.000094 15 C -0.000109 0.000364 0.000364 -0.000109 -0.000235 -0.000235 16 H -0.000764 0.001403 0.001403 -0.000764 0.001128 0.001128 17 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 18 C -0.029303 -0.038506 0.365906 -0.024936 -0.000131 0.005176 19 H 0.000771 0.002019 -0.039162 0.004049 0.000015 -0.000175 20 H 0.002366 0.002073 -0.033027 -0.006290 0.000005 -0.000024 21 C -0.024936 0.365901 -0.038507 -0.029303 0.005176 -0.000131 22 H -0.006290 -0.033025 0.002072 0.002366 -0.000024 0.000005 23 H 0.004050 -0.039162 0.002020 0.000771 -0.000175 0.000015 7 8 9 10 11 12 1 C -0.021704 0.000170 -0.036079 0.001386 0.006847 -0.036893 2 C 0.159095 -0.034841 -0.012646 0.002269 0.000278 0.361981 3 C -0.012644 0.002269 0.159088 -0.034838 0.361981 0.000278 4 C -0.036076 0.001386 -0.021700 0.000169 -0.036893 0.006847 5 H 0.000657 -0.000176 0.000524 0.000013 -0.000140 -0.007364 6 H 0.000524 0.000013 0.000657 -0.000176 -0.007364 -0.000140 7 C 4.932015 0.367983 0.471499 -0.040674 0.001638 -0.014491 8 H 0.367983 0.562668 -0.040673 -0.001619 -0.000062 -0.000545 9 C 0.471499 -0.040673 4.932008 0.367983 -0.014490 0.001638 10 H -0.040674 -0.001619 0.367983 0.562665 -0.000545 -0.000062 11 H 0.001638 -0.000062 -0.014490 -0.000545 0.607345 -0.000004 12 H -0.014491 -0.000545 0.001638 -0.000062 -0.000004 0.607345 13 O 0.226594 -0.034809 -0.036305 0.002058 -0.000020 0.001669 14 O -0.036305 0.002058 0.226597 -0.034809 0.001669 -0.000020 15 C -0.053339 0.005552 -0.053338 0.005552 -0.000118 -0.000118 16 H 0.003749 -0.000345 0.003750 -0.000345 -0.000006 -0.000006 17 H 0.004158 0.000066 0.004158 0.000066 0.000001 0.000001 18 C -0.012982 0.000142 -0.025143 -0.002550 -0.051169 0.005493 19 H 0.000641 -0.000586 -0.006429 0.008630 -0.001365 -0.000179 20 H 0.000493 0.000025 0.002910 -0.000344 -0.000898 -0.000119 21 C -0.025147 -0.002550 -0.012983 0.000142 0.005494 -0.051168 22 H 0.002910 -0.000344 0.000493 0.000025 -0.000119 -0.000898 23 H -0.006429 0.008630 0.000641 -0.000586 -0.000179 -0.001365 13 14 15 16 17 18 1 C 0.003096 0.002955 -0.000109 -0.000764 0.000462 -0.029303 2 C -0.032975 -0.000166 0.000364 0.001403 -0.000134 -0.038506 3 C -0.000166 -0.032973 0.000364 0.001403 -0.000134 0.365906 4 C 0.002954 0.003096 -0.000109 -0.000764 0.000462 -0.024936 5 H 0.000094 -0.000046 -0.000235 0.001128 -0.000005 -0.000131 6 H -0.000046 0.000094 -0.000235 0.001128 -0.000005 0.005176 7 C 0.226594 -0.036305 -0.053339 0.003749 0.004158 -0.012982 8 H -0.034809 0.002058 0.005552 -0.000345 0.000066 0.000142 9 C -0.036305 0.226597 -0.053338 0.003750 0.004158 -0.025143 10 H 0.002058 -0.034809 0.005552 -0.000345 0.000066 -0.002550 11 H -0.000020 0.001669 -0.000118 -0.000006 0.000001 -0.051169 12 H 0.001669 -0.000020 -0.000118 -0.000006 0.000001 0.005493 13 O 8.234605 -0.040873 0.250640 -0.044659 -0.037545 0.000257 14 O -0.040873 8.234600 0.250638 -0.044659 -0.037544 0.000865 15 C 0.250640 0.250638 4.669256 0.361531 0.355661 -0.000034 16 H -0.044659 -0.044659 0.361531 0.626088 -0.059681 -0.000039 17 H -0.037545 -0.037544 0.355661 -0.059681 0.620091 0.000005 18 C 0.000257 0.000865 -0.000034 -0.000039 0.000005 5.086065 19 H -0.000005 0.000187 -0.000011 -0.000003 0.000000 0.359015 20 H -0.000001 -0.000042 0.000001 0.000002 0.000000 0.363287 21 C 0.000866 0.000257 -0.000034 -0.000039 0.000005 0.334343 22 H -0.000042 -0.000001 0.000001 0.000002 0.000000 -0.035438 23 H 0.000187 -0.000005 -0.000011 -0.000003 0.000000 -0.030678 19 20 21 22 23 1 C 0.000771 0.002366 -0.024936 -0.006290 0.004050 2 C 0.002019 0.002073 0.365901 -0.033025 -0.039162 3 C -0.039162 -0.033027 -0.038507 0.002072 0.002020 4 C 0.004049 -0.006290 -0.029303 0.002366 0.000771 5 H 0.000015 0.000005 0.005176 -0.000024 -0.000175 6 H -0.000175 -0.000024 -0.000131 0.000005 0.000015 7 C 0.000641 0.000493 -0.025147 0.002910 -0.006429 8 H -0.000586 0.000025 -0.002550 -0.000344 0.008630 9 C -0.006429 0.002910 -0.012983 0.000493 0.000641 10 H 0.008630 -0.000344 0.000142 0.000025 -0.000586 11 H -0.001365 -0.000898 0.005494 -0.000119 -0.000179 12 H -0.000179 -0.000119 -0.051168 -0.000898 -0.001365 13 O -0.000005 -0.000001 0.000866 -0.000042 0.000187 14 O 0.000187 -0.000042 0.000257 -0.000001 -0.000005 15 C -0.000011 0.000001 -0.000034 0.000001 -0.000011 16 H -0.000003 0.000002 -0.000039 0.000002 -0.000003 17 H 0.000000 0.000000 0.000005 0.000000 0.000000 18 C 0.359015 0.363287 0.334343 -0.035438 -0.030678 19 H 0.627275 -0.042683 -0.030678 0.004905 -0.012257 20 H -0.042683 0.608937 -0.035439 -0.011027 0.004905 21 C -0.030678 -0.035439 5.086073 0.363286 0.359015 22 H 0.004905 -0.011027 0.363286 0.608936 -0.042682 23 H -0.012257 0.004905 0.359015 -0.042682 0.627275 Mulliken charges: 1 1 C -0.105808 2 C -0.157519 3 C -0.157520 4 C -0.105806 5 H 0.121508 6 H 0.121508 7 C 0.087835 8 H 0.165587 9 C 0.087840 10 H 0.165588 11 H 0.128118 12 H 0.128118 13 O -0.495577 14 O -0.495573 15 C 0.208129 16 H 0.151126 17 H 0.149911 18 C -0.269646 19 H 0.126025 20 H 0.144889 21 C -0.269644 22 H 0.144888 23 H 0.126025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015700 2 C -0.029402 3 C -0.029402 4 C 0.015702 7 C 0.253422 9 C 0.253427 13 O -0.495577 14 O -0.495573 15 C 0.509166 18 C 0.001268 21 C 0.001270 APT charges: 1 1 C -0.497414 2 C -0.482162 3 C -0.482146 4 C -0.497413 5 H 0.489228 6 H 0.489228 7 C -0.353747 8 H 0.483217 9 C -0.353734 10 H 0.483214 11 H 0.466509 12 H 0.466520 13 O -0.333004 14 O -0.332994 15 C -0.524155 16 H 0.304455 17 H 0.634364 18 C -0.945892 19 H 0.407749 20 H 0.558160 21 C -0.945891 22 H 0.558156 23 H 0.407753 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008187 2 C -0.015641 3 C -0.015637 4 C -0.008185 7 C 0.129470 9 C 0.129480 13 O -0.333004 14 O -0.332994 15 C 0.414664 18 C 0.020017 21 C 0.020018 Electronic spatial extent (au): = 1410.8950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2821 ZZ= -62.7803 XY= -0.0001 XZ= 3.8735 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7196 ZZ= 1.7822 XY= -0.0001 XZ= 3.8735 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3728 YYY= 0.0001 ZZZ= -3.1492 XYY= -4.3874 XXY= -0.0001 XXZ= 2.3017 XZZ= 9.8003 YZZ= -0.0001 YYZ= -2.9594 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6951 YYYY= -455.1784 ZZZZ= -374.2086 XXXY= -0.0006 XXXZ= 9.5875 YYYX= -0.0002 YYYZ= 0.0003 ZZZX= 10.5891 ZZZY= 0.0000 XXYY= -266.3785 XXZZ= -239.5880 YYZZ= -133.3012 XXYZ= 0.0001 YYXZ= 2.6227 ZZXY= 0.0000 N-N= 6.586038668254D+02 E-N=-2.482276785722D+03 KE= 4.957891277681D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163907 29.027121 2 O -19.163903 29.027158 3 O -10.286458 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187132 15.881972 7 O -10.187126 15.889024 8 O -10.186834 15.885227 9 O -10.186668 15.891347 10 O -10.168969 15.876889 11 O -10.168461 15.886274 12 O -1.082301 2.281190 13 O -0.993388 2.765546 14 O -0.837184 1.387765 15 O -0.757764 1.701612 16 O -0.738129 1.479144 17 O -0.733937 1.508610 18 O -0.638594 1.878894 19 O -0.608259 1.658024 20 O -0.605051 1.474647 21 O -0.588936 1.404261 22 O -0.528067 1.220386 23 O -0.500991 1.094776 24 O -0.491874 1.131459 25 O -0.473672 1.379829 26 O -0.455840 1.073743 27 O -0.443115 1.579164 28 O -0.425375 1.499280 29 O -0.410447 1.463101 30 O -0.399142 1.225079 31 O -0.392706 1.412507 32 O -0.383717 1.619359 33 O -0.360426 1.477999 34 O -0.355801 1.406790 35 O -0.342290 2.176056 36 O -0.331821 1.831810 37 O -0.323119 1.599425 38 O -0.319421 1.390267 39 O -0.273359 1.543130 40 O -0.198835 1.477025 41 O -0.186867 1.722655 42 V 0.005915 1.530614 43 V 0.019105 1.559276 44 V 0.078060 0.905451 45 V 0.101099 1.301753 46 V 0.106974 1.765938 47 V 0.113310 0.960004 48 V 0.129692 1.412773 49 V 0.136533 1.020816 50 V 0.141426 1.650630 51 V 0.145591 1.326938 52 V 0.165783 1.506862 53 V 0.171158 1.265989 54 V 0.177466 2.081877 55 V 0.186044 1.325557 56 V 0.193994 1.257330 57 V 0.201053 1.189935 58 V 0.204919 1.857549 59 V 0.242647 1.294878 60 V 0.243553 1.344159 61 V 0.246196 1.479925 62 V 0.309019 1.659786 63 V 0.313267 1.479138 64 V 0.327754 1.969944 65 V 0.360822 2.360597 66 V 0.434736 1.985501 67 V 0.467523 1.773564 68 V 0.477477 1.914350 69 V 0.497649 1.773026 70 V 0.506208 2.037249 71 V 0.524941 2.185370 72 V 0.535788 2.539170 73 V 0.537508 1.838529 74 V 0.567297 1.920570 75 V 0.568550 2.043418 76 V 0.577415 1.970503 77 V 0.583393 2.334118 78 V 0.604432 2.045925 79 V 0.641477 2.022151 80 V 0.652260 2.614628 81 V 0.659469 2.489394 82 V 0.688220 2.482715 83 V 0.702202 2.264455 84 V 0.726609 2.406915 85 V 0.744897 2.523342 86 V 0.774375 2.631091 87 V 0.775895 2.353970 88 V 0.801064 2.693006 89 V 0.816251 2.476583 90 V 0.837223 2.554415 91 V 0.837933 2.585387 92 V 0.848575 2.554623 93 V 0.848777 2.770745 94 V 0.863251 2.746138 95 V 0.864886 2.527268 96 V 0.880510 2.371615 97 V 0.884232 2.798266 98 V 0.892385 2.699380 99 V 0.893262 2.452075 100 V 0.907812 2.747450 101 V 0.938228 2.572221 102 V 0.944827 2.524412 103 V 0.954401 2.755068 104 V 0.962559 2.530180 105 V 0.982514 2.441544 106 V 1.029855 2.690025 107 V 1.064494 2.450773 108 V 1.086255 2.994068 109 V 1.122034 2.877248 110 V 1.144936 2.503253 111 V 1.147210 2.553967 112 V 1.196595 2.585875 113 V 1.224661 2.451403 114 V 1.231758 2.877049 115 V 1.245493 2.478240 116 V 1.297427 2.511406 117 V 1.344888 2.607502 118 V 1.374638 3.124205 119 V 1.431253 2.578122 120 V 1.440109 2.656697 121 V 1.463587 2.576139 122 V 1.476320 2.705500 123 V 1.480436 2.654420 124 V 1.543890 2.793767 125 V 1.580752 2.915864 126 V 1.633083 2.802583 127 V 1.652827 2.866689 128 V 1.657431 2.802535 129 V 1.710519 2.860734 130 V 1.726724 2.975187 131 V 1.756299 2.871159 132 V 1.763782 3.101072 133 V 1.787082 3.000122 134 V 1.854158 3.079457 135 V 1.867187 3.244080 136 V 1.890513 3.359365 137 V 1.904239 3.244840 138 V 1.937031 3.850736 139 V 1.971094 3.351412 140 V 1.985207 3.390080 141 V 1.994305 3.626910 142 V 2.017001 3.348432 143 V 2.027823 3.710606 144 V 2.029064 3.573587 145 V 2.070528 3.515239 146 V 2.094930 3.415739 147 V 2.120241 3.509921 148 V 2.152110 3.660087 149 V 2.172381 3.668665 150 V 2.198746 3.524776 151 V 2.241597 3.550230 152 V 2.248874 3.642915 153 V 2.288161 3.667010 154 V 2.297456 3.636185 155 V 2.319307 3.622381 156 V 2.328100 3.671559 157 V 2.367140 3.732963 158 V 2.407000 3.698378 159 V 2.410554 3.830583 160 V 2.447953 3.862739 161 V 2.458519 3.838713 162 V 2.462207 3.861126 163 V 2.515029 3.921324 164 V 2.548407 4.010348 165 V 2.594704 4.321077 166 V 2.632903 4.380365 167 V 2.658537 4.255583 168 V 2.685529 4.264803 169 V 2.695448 4.394490 170 V 2.700884 4.328795 171 V 2.735171 4.248740 172 V 2.755515 4.280752 173 V 2.839760 4.447448 174 V 2.853376 4.627039 175 V 2.869586 4.634591 176 V 2.939312 4.756076 177 V 3.125338 4.954455 178 V 3.133003 4.821323 179 V 4.016002 10.859658 180 V 4.118480 10.602738 181 V 4.151372 10.153212 182 V 4.247216 10.260334 183 V 4.287171 10.375055 184 V 4.389990 10.568910 185 V 4.421296 10.507637 186 V 4.464735 10.424730 187 V 4.521898 10.546731 188 V 4.645703 10.712796 189 V 4.892646 11.636364 Total kinetic energy from orbitals= 4.957891277681D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.804 0.000 173.593 -16.427 0.001 165.687 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 0.004974800 0.015246613 0.013694230 2 6 -0.011012116 0.001654616 -0.018254829 3 6 -0.011013651 -0.001653843 -0.018257385 4 6 0.004973083 -0.015247574 0.013694961 5 1 -0.001478889 -0.000387933 -0.000141725 6 1 -0.001478946 0.000387966 -0.000141853 7 6 -0.004295855 -0.014628733 0.020480058 8 1 -0.000364996 0.003916142 -0.011769647 9 6 -0.004294302 0.014626355 0.020481176 10 1 -0.000364530 -0.003914960 -0.011771057 11 1 0.001649483 0.000155083 0.003611781 12 1 0.001648054 -0.000153304 0.003610406 13 8 -0.003990927 0.018077245 -0.000473065 14 8 -0.003991748 -0.018076695 -0.000472299 15 6 0.022878799 -0.000000588 -0.021291917 16 1 -0.008497803 0.000000092 -0.002826939 17 1 -0.000565511 0.000000081 0.007630897 18 6 0.014048177 0.008921892 -0.000103336 19 1 -0.000764179 0.000224609 0.004953708 20 1 -0.005671348 -0.002517378 -0.003751928 21 6 0.014048320 -0.008922699 -0.000102788 22 1 -0.005671620 0.002517484 -0.003752097 23 1 -0.000764296 -0.000224472 0.004953649 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878799 RMS 0.009296255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479356 RMS 0.003591076 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32176 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41545 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55187 -0.55185 -0.18634 0.18634 0.14235 D67 R13 D3 D33 D6 1 -0.14234 0.13194 0.12184 -0.12184 0.12041 RFO step: Lambda0=4.216128755D-03 Lambda=-1.19713526D-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)= 0.03930542 RMS(Int)= 0.00049643 Iteration 2 RMS(Cart)= 0.00048853 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62360 0.01190 0.00000 -0.00452 -0.00466 2.61894 R2 2.66064 -0.01156 0.00000 0.00280 0.00251 2.66315 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 4.04783 0.00084 0.00000 0.18361 0.18373 4.23156 R5 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R6 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R7 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61894 R8 4.04792 0.00084 0.00000 0.18359 0.18371 4.23164 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02813 0.00529 0.00000 0.00886 0.00886 2.03699 R13 2.64440 0.00247 0.00000 -0.02293 -0.02277 2.62162 R14 2.66727 -0.00893 0.00000 -0.03077 -0.03085 2.63642 R15 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R16 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R17 2.74589 -0.01548 0.00000 -0.04369 -0.04348 2.70241 R18 2.74590 -0.01548 0.00000 -0.04369 -0.04349 2.70241 R19 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R20 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R21 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R22 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R23 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R24 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R25 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 A1 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06505 A2 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A3 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A4 1.70228 0.00252 0.00000 0.00320 0.00322 1.70549 A5 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A6 2.09449 0.00006 0.00000 0.00585 0.00600 2.10049 A7 1.71228 0.00001 0.00000 0.00308 0.00327 1.71555 A8 1.66230 0.00102 0.00000 -0.01265 -0.01282 1.64949 A9 2.01603 -0.00078 0.00000 0.00429 0.00427 2.02030 A10 1.70226 0.00252 0.00000 0.00321 0.00322 1.70548 A11 2.09656 -0.00076 0.00000 -0.00754 -0.00768 2.08888 A12 2.09450 0.00006 0.00000 0.00585 0.00600 2.10050 A13 1.71225 0.00002 0.00000 0.00310 0.00328 1.71553 A14 1.66229 0.00102 0.00000 -0.01265 -0.01281 1.64947 A15 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A16 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06505 A17 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A18 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A19 1.53315 0.00226 0.00000 0.00132 0.00049 1.53364 A20 1.88256 -0.00061 0.00000 -0.00885 -0.00864 1.87392 A21 1.77886 0.00558 0.00000 0.01673 0.01664 1.79550 A22 2.29953 -0.00319 0.00000 -0.03812 -0.03821 2.26132 A23 1.94733 0.00302 0.00000 0.03835 0.03848 1.98580 A24 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A25 1.88253 -0.00061 0.00000 -0.00884 -0.00863 1.87390 A26 1.53313 0.00226 0.00000 0.00133 0.00049 1.53362 A27 1.77886 0.00558 0.00000 0.01673 0.01664 1.79550 A28 2.29954 -0.00319 0.00000 -0.03813 -0.03821 2.26133 A29 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A30 1.94733 0.00302 0.00000 0.03835 0.03848 1.98581 A31 1.86977 0.00120 0.00000 -0.00281 -0.00281 1.86696 A32 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86696 A33 1.85873 0.00363 0.00000 0.01215 0.01206 1.87079 A34 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A35 1.88611 0.00076 0.00000 0.01879 0.01840 1.90452 A36 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A37 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A38 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A39 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A40 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A41 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A42 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A43 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A44 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A45 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A46 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A47 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A48 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A49 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A50 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 D1 -1.13626 0.00079 0.00000 -0.00658 -0.00638 -1.14264 D2 -2.95064 -0.00061 0.00000 -0.01016 -0.01011 -2.96075 D3 0.61838 0.00355 0.00000 -0.01813 -0.01810 0.60028 D4 1.81393 -0.00074 0.00000 -0.03450 -0.03434 1.77959 D5 -0.00045 -0.00214 0.00000 -0.03807 -0.03807 -0.03852 D6 -2.71461 0.00202 0.00000 -0.04605 -0.04606 -2.76068 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 2.95167 -0.00154 0.00000 -0.02832 -0.02845 2.92322 D9 -2.95168 0.00154 0.00000 0.02832 0.02845 -2.92323 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.95431 -0.00331 0.00000 -0.04670 -0.04665 -3.00096 D12 0.99933 -0.00063 0.00000 -0.00379 -0.00368 0.99565 D13 -1.00654 0.00050 0.00000 -0.00647 -0.00623 -1.01277 D14 -0.82471 -0.00347 0.00000 -0.05297 -0.05302 -0.87772 D15 3.12894 -0.00079 0.00000 -0.01006 -0.01005 3.11889 D16 1.12307 0.00034 0.00000 -0.01274 -0.01260 1.11048 D17 1.21276 -0.00406 0.00000 -0.05065 -0.05071 1.16205 D18 -1.11678 -0.00138 0.00000 -0.00773 -0.00774 -1.12453 D19 -3.12265 -0.00025 0.00000 -0.01041 -0.01029 -3.13294 D20 -0.58844 -0.00301 0.00000 0.01886 0.01878 -0.56966 D21 1.51557 -0.00251 0.00000 0.01669 0.01670 1.53227 D22 -2.76310 -0.00298 0.00000 0.01342 0.01346 -2.74964 D23 1.18884 0.00059 0.00000 0.01617 0.01597 1.20481 D24 -2.99034 0.00109 0.00000 0.01401 0.01389 -2.97644 D25 -0.98582 0.00062 0.00000 0.01073 0.01065 -0.97517 D26 2.96170 0.00097 0.00000 0.01405 0.01393 2.97564 D27 -1.21748 0.00147 0.00000 0.01189 0.01186 -1.20562 D28 0.78704 0.00100 0.00000 0.00862 0.00862 0.79566 D29 1.13626 -0.00079 0.00000 0.00658 0.00638 1.14264 D30 -1.81394 0.00074 0.00000 0.03450 0.03434 -1.77960 D31 2.95059 0.00061 0.00000 0.01018 0.01013 2.96072 D32 0.00039 0.00214 0.00000 0.03809 0.03809 0.03848 D33 -0.61835 -0.00355 0.00000 0.01813 0.01810 -0.60026 D34 2.71463 -0.00202 0.00000 0.04605 0.04606 2.76069 D35 -0.99934 0.00063 0.00000 0.00379 0.00368 -0.99566 D36 2.95431 0.00331 0.00000 0.04670 0.04665 3.00096 D37 1.00653 -0.00050 0.00000 0.00647 0.00623 1.01276 D38 -3.12895 0.00079 0.00000 0.01006 0.01005 -3.11890 D39 0.82470 0.00347 0.00000 0.05297 0.05302 0.87772 D40 -1.12308 -0.00034 0.00000 0.01274 0.01260 -1.11048 D41 1.11678 0.00138 0.00000 0.00773 0.00774 1.12452 D42 -1.21276 0.00406 0.00000 0.05064 0.05071 -1.16205 D43 3.12265 0.00025 0.00000 0.01041 0.01029 3.13294 D44 2.76306 0.00298 0.00000 -0.01342 -0.01346 2.74961 D45 -1.51560 0.00251 0.00000 -0.01669 -0.01670 -1.53230 D46 0.58840 0.00301 0.00000 -0.01885 -0.01877 0.56963 D47 0.98581 -0.00062 0.00000 -0.01073 -0.01065 0.97516 D48 2.99033 -0.00109 0.00000 -0.01401 -0.01389 2.97644 D49 -1.18885 -0.00059 0.00000 -0.01617 -0.01597 -1.20482 D50 -0.78700 -0.00100 0.00000 -0.00864 -0.00863 -0.79564 D51 1.21751 -0.00147 0.00000 -0.01191 -0.01188 1.20564 D52 -2.96167 -0.00097 0.00000 -0.01407 -0.01395 -2.97562 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.80762 0.00091 0.00000 -0.02774 -0.02741 1.78021 D55 -1.92000 -0.00473 0.00000 -0.01442 -0.01437 -1.93437 D56 -1.80767 -0.00091 0.00000 0.02776 0.02743 -1.78025 D57 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D58 2.55551 -0.00564 0.00000 0.01334 0.01306 2.56856 D59 1.92002 0.00473 0.00000 0.01442 0.01436 1.93439 D60 -2.55554 0.00564 0.00000 -0.01333 -0.01305 -2.56859 D61 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D62 1.89190 0.00059 0.00000 0.01091 0.01100 1.90289 D63 -2.77836 0.00602 0.00000 0.02788 0.02797 -2.75040 D64 -0.09652 -0.00019 0.00000 0.01347 0.01337 -0.08315 D65 -1.89189 -0.00059 0.00000 -0.01091 -0.01100 -1.90289 D66 0.09649 0.00019 0.00000 -0.01346 -0.01337 0.08313 D67 2.77840 -0.00602 0.00000 -0.02789 -0.02798 2.75042 D68 0.15266 0.00084 0.00000 -0.02008 -0.02008 0.13258 D69 -1.88895 -0.00396 0.00000 -0.05223 -0.05245 -1.94140 D70 2.17552 0.00393 0.00000 0.01703 0.01730 2.19282 D71 -0.15265 -0.00084 0.00000 0.02008 0.02008 -0.13257 D72 1.88897 0.00396 0.00000 0.05223 0.05245 1.94141 D73 -2.17551 -0.00393 0.00000 -0.01703 -0.01730 -2.19281 D74 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D75 -2.08828 -0.00132 0.00000 -0.00157 -0.00161 -2.08989 D76 2.18113 -0.00176 0.00000 -0.00413 -0.00420 2.17693 D77 -2.18109 0.00176 0.00000 0.00412 0.00419 -2.17690 D78 2.01379 0.00044 0.00000 0.00256 0.00259 2.01638 D79 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D80 2.08833 0.00132 0.00000 0.00156 0.00160 2.08993 D81 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D82 -2.01375 -0.00044 0.00000 -0.00256 -0.00259 -2.01634 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190911 0.001800 NO RMS Displacement 0.039261 0.001200 NO Predicted change in Energy=-4.006109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656704 -0.704628 1.485655 2 6 0 1.032227 -1.362061 0.324862 3 6 0 1.032261 1.362064 0.324856 4 6 0 0.656718 0.704648 1.485649 5 1 0 0.179854 -1.248410 2.297167 6 1 0 0.179876 1.248446 2.297155 7 6 0 -0.672424 -0.693656 -0.964177 8 1 0 -0.319978 -1.380239 -1.716715 9 6 0 -0.672430 0.693648 -0.964193 10 1 0 -0.319965 1.380226 -1.716724 11 1 0 0.880608 2.437001 0.240824 12 1 0 0.880579 -2.437001 0.240856 13 8 0 -1.789319 -1.150954 -0.264310 14 8 0 -1.789315 1.150960 -0.264327 15 6 0 -2.441739 0.000007 0.278543 16 1 0 -2.338640 0.000017 1.370515 17 1 0 -3.493574 0.000006 -0.037802 18 6 0 2.098469 0.776206 -0.574765 19 1 0 2.001255 1.169470 -1.597791 20 1 0 3.076856 1.135490 -0.216721 21 6 0 2.098459 -0.776231 -0.574752 22 1 0 3.076834 -1.135522 -0.216681 23 1 0 2.001259 -1.169511 -1.597773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385884 0.000000 3 C 2.399941 2.724125 0.000000 4 C 1.409276 2.399941 1.385882 0.000000 5 H 1.087031 2.151614 3.381004 2.168040 0.000000 6 H 2.168040 3.381004 2.151612 1.087031 2.496856 7 C 2.787182 2.239246 2.965391 3.118256 3.416211 8 H 3.415484 2.448841 3.676519 3.944087 4.047031 9 C 3.118258 2.965376 2.239285 2.787200 3.890302 10 H 3.944076 3.676498 2.448855 3.415481 4.823990 11 H 3.386676 3.803015 1.088829 2.144939 4.278067 12 H 2.144938 1.088830 3.803020 3.386676 2.476323 13 O 3.040496 2.890123 3.824093 3.533937 3.232384 14 O 3.533929 3.824070 2.890154 3.040508 4.024407 15 C 3.399115 3.731730 3.731758 3.399126 3.536402 16 H 3.079264 3.783039 3.783061 3.079274 2.959741 17 H 4.476856 4.740214 4.740243 4.476868 4.528211 18 C 2.918371 2.553113 1.513059 2.515765 4.003517 19 H 3.850676 3.323291 2.161623 3.395798 4.932986 20 H 3.484430 3.272855 2.127207 2.990110 4.516108 21 C 2.515762 1.513060 2.553111 2.918367 3.485960 22 H 2.990091 2.127206 3.272840 3.484410 3.837274 23 H 3.395802 2.161625 3.323301 3.850682 4.300500 6 7 8 9 10 6 H 0.000000 7 C 3.890304 0.000000 8 H 4.824002 1.077928 0.000000 9 C 3.416229 1.387304 2.234171 0.000000 10 H 4.047028 2.234176 2.760466 1.077926 0.000000 11 H 2.476325 3.696613 4.454738 2.627409 2.527874 12 H 4.278068 2.627390 2.527878 3.696613 4.454734 13 O 4.024419 1.395131 2.078705 2.267120 3.267321 14 O 3.232400 2.267122 3.267316 1.395127 2.078705 15 C 3.536419 2.270682 3.223043 2.270679 3.223046 16 H 2.959757 2.950973 3.938412 2.950973 3.938410 17 H 4.528229 3.049299 3.846497 3.049293 3.846503 18 C 3.485963 3.160693 3.435577 2.799348 2.741848 19 H 4.300496 3.319830 3.450114 2.788628 2.333801 20 H 3.837294 4.238109 4.485238 3.848517 3.721330 21 C 4.003514 2.799332 2.741850 3.160702 3.435576 22 H 4.516087 3.848497 3.721333 4.238115 4.485238 23 H 4.932993 2.788631 2.333816 3.319849 3.450129 11 12 13 14 15 11 H 0.000000 12 H 4.874002 0.000000 13 O 4.500788 3.006237 0.000000 14 O 3.006256 4.500778 2.301914 0.000000 15 C 4.120480 4.120464 1.430053 1.430055 0.000000 16 H 4.192691 4.192678 2.073436 2.073435 1.096828 17 H 5.014982 5.014964 2.068937 2.068938 1.098377 18 C 2.215087 3.531741 4.350313 3.918121 4.684454 19 H 2.498598 4.200378 4.640150 4.018320 4.962708 20 H 2.593604 4.218495 5.376779 4.866429 5.655926 21 C 3.531739 2.215086 3.918112 4.350312 4.684448 22 H 4.218488 2.593593 4.866410 5.376772 5.655910 23 H 4.200384 2.498602 4.018327 4.640163 4.962718 16 17 18 19 20 16 H 0.000000 17 H 1.821326 0.000000 18 C 4.906579 5.671133 0.000000 19 H 5.386386 5.830468 1.100313 0.000000 20 H 5.756406 6.670224 1.102054 1.750836 0.000000 21 C 4.906574 5.671127 1.552437 2.200412 2.177183 22 H 5.756387 6.670208 2.177183 2.894361 2.271012 23 H 5.386395 5.830478 2.200411 2.338982 2.894347 21 22 23 21 C 0.000000 22 H 1.102054 0.000000 23 H 1.100313 1.750837 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 -0.700255 0.704630 1.465564 2 6 0 -1.042272 1.362060 0.294460 3 6 0 -1.042304 -1.362064 0.294457 4 6 0 -0.700267 -0.704646 1.465559 5 1 0 -0.246917 1.248414 2.290440 6 1 0 -0.246937 -1.248442 2.290431 7 6 0 0.698710 0.693655 -0.945071 8 1 0 0.368030 1.380237 -1.707425 9 6 0 0.698718 -0.693649 -0.945084 10 1 0 0.368019 -1.380229 -1.707430 11 1 0 -0.888300 -2.437001 0.214819 12 1 0 -0.888274 2.437001 0.214844 13 8 0 1.795036 1.150955 -0.213404 14 8 0 1.795034 -1.150959 -0.213417 15 6 0 2.431591 -0.000005 0.347971 16 1 0 2.297162 -0.000013 1.436530 17 1 0 3.492081 -0.000004 0.061977 18 6 0 -2.082226 -0.776208 -0.635427 19 1 0 -1.955660 -1.169474 -1.655237 20 1 0 -3.070496 -1.135493 -0.305639 21 6 0 -2.082217 0.776229 -0.635415 22 1 0 -3.070476 1.135520 -0.305603 23 1 0 -1.955666 1.169507 -1.655222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376442 1.0404481 0.9659757 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 653.9165511104 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000001 0.013854 0.000000 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) = -500.489121376 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002930202 0.004705894 0.004933600 2 6 -0.004615906 0.000729671 -0.006803642 3 6 -0.004617191 -0.000729535 -0.006805001 4 6 0.002929724 -0.004706090 0.004933763 5 1 -0.000908320 -0.000056826 -0.000293003 6 1 -0.000908361 0.000056829 -0.000293044 7 6 -0.000437510 -0.006637746 0.006955373 8 1 -0.000160853 0.002436428 -0.004637155 9 6 -0.000436313 0.006637041 0.006956213 10 1 -0.000161046 -0.002436124 -0.004637700 11 1 0.000905858 0.000172198 0.001927938 12 1 0.000904939 -0.000171605 0.001927138 13 8 -0.001789703 0.004431735 -0.000189467 14 8 -0.001789815 -0.004431636 -0.000189379 15 6 0.005964714 -0.000000141 -0.006586217 16 1 -0.002965200 0.000000011 -0.000671296 17 1 -0.000466857 0.000000027 0.002491202 18 6 0.004723227 0.002880956 0.000218920 19 1 -0.000432434 0.000035829 0.001383641 20 1 -0.001479924 -0.000607255 -0.001112224 21 6 0.004723244 -0.002881157 0.000218989 22 1 -0.001479970 0.000607329 -0.001112291 23 1 -0.000432507 -0.000035831 0.001383643 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956213 RMS 0.003210209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003888755 RMS 0.001175033 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41542 0.41744 0.43865 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55904 -0.55901 0.17959 -0.17959 0.14574 D67 R13 D3 D33 D6 1 -0.14574 0.12719 0.11962 -0.11962 0.11606 RFO step: Lambda0=5.910182798D-04 Lambda=-2.37024753D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505483 RMS(Int)= 0.00048806 Iteration 2 RMS(Cart)= 0.00053731 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R2 2.66315 -0.00349 0.00000 0.00358 0.00348 2.66662 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 4.23156 0.00085 0.00000 0.11069 0.11072 4.34228 R5 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R6 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R7 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R8 4.23164 0.00085 0.00000 0.11060 0.11064 4.34228 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85927 0.00122 0.00000 0.00297 0.00297 2.86224 R11 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R12 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R13 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R14 2.63642 -0.00146 0.00000 -0.01139 -0.01141 2.62501 R15 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R16 2.63641 -0.00146 0.00000 -0.01138 -0.01140 2.62501 R17 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R18 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R19 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R20 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R21 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R22 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R23 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R24 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R25 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 A1 2.06505 -0.00011 0.00000 0.00318 0.00312 2.06816 A2 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A3 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A4 1.70549 0.00112 0.00000 0.00242 0.00244 1.70794 A5 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A6 2.10049 -0.00011 0.00000 0.00311 0.00317 2.10366 A7 1.71555 0.00007 0.00000 0.01322 0.01331 1.72886 A8 1.64949 0.00032 0.00000 -0.00912 -0.00920 1.64029 A9 2.02030 -0.00020 0.00000 0.00407 0.00411 2.02441 A10 1.70548 0.00112 0.00000 0.00243 0.00246 1.70794 A11 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A12 2.10050 -0.00011 0.00000 0.00310 0.00316 2.10366 A13 1.71553 0.00007 0.00000 0.01324 0.01333 1.72886 A14 1.64947 0.00032 0.00000 -0.00910 -0.00919 1.64029 A15 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02440 A16 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A17 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A18 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A19 1.53364 0.00095 0.00000 0.01026 0.00990 1.54354 A20 1.87392 -0.00034 0.00000 -0.00523 -0.00516 1.86877 A21 1.79550 0.00236 0.00000 0.01205 0.01204 1.80755 A22 2.26132 -0.00151 0.00000 -0.03790 -0.03787 2.22345 A23 1.98580 0.00117 0.00000 0.02802 0.02796 2.01376 A24 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90691 A25 1.87390 -0.00034 0.00000 -0.00521 -0.00513 1.86877 A26 1.53362 0.00095 0.00000 0.01029 0.00993 1.54355 A27 1.79550 0.00236 0.00000 0.01205 0.01205 1.80755 A28 2.26133 -0.00151 0.00000 -0.03792 -0.03788 2.22345 A29 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90690 A30 1.98581 0.00117 0.00000 0.02801 0.02795 2.01376 A31 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A32 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A33 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A34 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A35 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A36 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A37 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A38 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A39 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A40 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A41 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A42 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A43 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A44 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A45 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A46 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A47 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A48 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A49 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A50 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 D1 -1.14264 0.00029 0.00000 -0.00343 -0.00335 -1.14599 D2 -2.96075 -0.00040 0.00000 -0.01787 -0.01780 -2.97855 D3 0.60028 0.00134 0.00000 -0.01199 -0.01198 0.58830 D4 1.77959 -0.00043 0.00000 -0.03388 -0.03382 1.74577 D5 -0.03852 -0.00112 0.00000 -0.04831 -0.04826 -0.08678 D6 -2.76068 0.00062 0.00000 -0.04243 -0.04244 -2.80312 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.92322 -0.00073 0.00000 -0.03062 -0.03068 2.89254 D9 -2.92323 0.00073 0.00000 0.03064 0.03070 -2.89253 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.00096 -0.00161 0.00000 -0.04058 -0.04058 -3.04154 D12 0.99565 -0.00027 0.00000 -0.00274 -0.00270 0.99295 D13 -1.01277 -0.00004 0.00000 -0.00866 -0.00849 -1.02125 D14 -0.87772 -0.00164 0.00000 -0.04676 -0.04677 -0.92449 D15 3.11889 -0.00031 0.00000 -0.00891 -0.00889 3.11000 D16 1.11048 -0.00007 0.00000 -0.01484 -0.01468 1.09580 D17 1.16205 -0.00176 0.00000 -0.04230 -0.04234 1.11970 D18 -1.12453 -0.00043 0.00000 -0.00445 -0.00446 -1.12899 D19 -3.13294 -0.00020 0.00000 -0.01038 -0.01025 3.13999 D20 -0.56966 -0.00117 0.00000 0.01224 0.01222 -0.55744 D21 1.53227 -0.00098 0.00000 0.01521 0.01520 1.54748 D22 -2.74964 -0.00111 0.00000 0.01419 0.01419 -2.73545 D23 1.20481 0.00033 0.00000 0.01011 0.01005 1.21487 D24 -2.97644 0.00052 0.00000 0.01308 0.01304 -2.96340 D25 -0.97517 0.00039 0.00000 0.01206 0.01203 -0.96314 D26 2.97564 0.00053 0.00000 0.02107 0.02106 2.99670 D27 -1.20562 0.00072 0.00000 0.02404 0.02405 -1.18157 D28 0.79566 0.00059 0.00000 0.02302 0.02304 0.81870 D29 1.14264 -0.00029 0.00000 0.00344 0.00335 1.14599 D30 -1.77960 0.00043 0.00000 0.03389 0.03383 -1.74577 D31 2.96072 0.00040 0.00000 0.01790 0.01783 2.97855 D32 0.03848 0.00112 0.00000 0.04835 0.04830 0.08678 D33 -0.60026 -0.00134 0.00000 0.01196 0.01195 -0.58830 D34 2.76069 -0.00062 0.00000 0.04242 0.04243 2.80312 D35 -0.99566 0.00027 0.00000 0.00274 0.00270 -0.99295 D36 3.00096 0.00161 0.00000 0.04058 0.04058 3.04154 D37 1.01276 0.00004 0.00000 0.00867 0.00849 1.02125 D38 -3.11890 0.00031 0.00000 0.00891 0.00889 -3.11000 D39 0.87772 0.00164 0.00000 0.04676 0.04677 0.92449 D40 -1.11048 0.00007 0.00000 0.01484 0.01468 -1.09580 D41 1.12452 0.00043 0.00000 0.00445 0.00447 1.12899 D42 -1.16205 0.00176 0.00000 0.04230 0.04234 -1.11970 D43 3.13294 0.00020 0.00000 0.01038 0.01025 -3.13999 D44 2.74961 0.00111 0.00000 -0.01417 -0.01417 2.73544 D45 -1.53230 0.00098 0.00000 -0.01519 -0.01518 -1.54749 D46 0.56963 0.00117 0.00000 -0.01222 -0.01219 0.55743 D47 0.97516 -0.00039 0.00000 -0.01206 -0.01204 0.96313 D48 2.97644 -0.00052 0.00000 -0.01308 -0.01305 2.96339 D49 -1.20482 -0.00033 0.00000 -0.01011 -0.01006 -1.21488 D50 -0.79564 -0.00059 0.00000 -0.02305 -0.02307 -0.81871 D51 1.20564 -0.00072 0.00000 -0.02407 -0.02408 1.18156 D52 -2.97562 -0.00053 0.00000 -0.02110 -0.02109 -2.99671 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.78021 0.00026 0.00000 -0.00925 -0.00920 1.77101 D55 -1.93437 -0.00208 0.00000 -0.01245 -0.01242 -1.94679 D56 -1.78025 -0.00026 0.00000 0.00929 0.00924 -1.77100 D57 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D58 2.56856 -0.00234 0.00000 -0.00316 -0.00317 2.56539 D59 1.93439 0.00208 0.00000 0.01244 0.01240 1.94679 D60 -2.56859 0.00234 0.00000 0.00319 0.00321 -2.56538 D61 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D62 1.90289 0.00032 0.00000 0.03271 0.03268 1.93557 D63 -2.75040 0.00275 0.00000 0.05685 0.05711 -2.69329 D64 -0.08315 -0.00001 0.00000 0.03193 0.03182 -0.05132 D65 -1.90289 -0.00032 0.00000 -0.03271 -0.03268 -1.93557 D66 0.08313 0.00001 0.00000 -0.03190 -0.03180 0.05133 D67 2.75042 -0.00275 0.00000 -0.05688 -0.05714 2.69328 D68 0.13258 0.00015 0.00000 -0.05045 -0.05045 0.08213 D69 -1.94140 -0.00147 0.00000 -0.06286 -0.06284 -2.00425 D70 2.19282 0.00124 0.00000 -0.02875 -0.02872 2.16410 D71 -0.13257 -0.00015 0.00000 0.05044 0.05044 -0.08213 D72 1.94141 0.00147 0.00000 0.06285 0.06283 2.00425 D73 -2.19281 -0.00124 0.00000 0.02875 0.02871 -2.16410 D74 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D75 -2.08989 -0.00050 0.00000 -0.00439 -0.00439 -2.09429 D76 2.17693 -0.00068 0.00000 -0.00610 -0.00612 2.17081 D77 -2.17690 0.00067 0.00000 0.00608 0.00610 -2.17079 D78 2.01638 0.00017 0.00000 0.00171 0.00172 2.01810 D79 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D80 2.08993 0.00050 0.00000 0.00436 0.00437 2.09430 D81 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D82 -2.01634 -0.00017 0.00000 -0.00173 -0.00174 -2.01809 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217501 0.001800 NO RMS Displacement 0.035030 0.001200 NO Predicted change in Energy=-9.746612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705953 -0.705551 1.509660 2 6 0 1.065601 -1.365633 0.348217 3 6 0 1.065613 1.365628 0.348198 4 6 0 0.705961 0.705564 1.509651 5 1 0 0.213312 -1.246235 2.314351 6 1 0 0.213327 1.246264 2.314336 7 6 0 -0.701471 -0.691032 -0.956554 8 1 0 -0.339139 -1.347139 -1.734638 9 6 0 -0.701464 0.691030 -0.956561 10 1 0 -0.339132 1.347124 -1.734656 11 1 0 0.923428 2.443284 0.285417 12 1 0 0.923405 -2.443289 0.285450 13 8 0 -1.813382 -1.149171 -0.261322 14 8 0 -1.813374 1.149185 -0.261336 15 6 0 -2.486553 0.000012 0.242047 16 1 0 -2.453736 0.000018 1.338765 17 1 0 -3.530014 0.000014 -0.105381 18 6 0 2.110406 0.778910 -0.578232 19 1 0 1.982180 1.173268 -1.595223 20 1 0 3.095539 1.137795 -0.249723 21 6 0 2.110402 -0.778937 -0.578217 22 1 0 3.095531 -1.137820 -0.249694 23 1 0 1.982182 -1.173314 -1.595202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383476 0.000000 3 C 2.401693 2.731261 0.000000 4 C 1.411115 2.401693 1.383477 0.000000 5 H 1.087457 2.146238 3.378462 2.167894 0.000000 6 H 2.167894 3.378462 2.146239 1.087457 2.492499 7 C 2.839589 2.297838 3.009122 3.164414 3.441497 8 H 3.468332 2.512354 3.697383 3.978849 4.087750 9 C 3.164412 3.009124 2.297833 2.839588 3.910074 10 H 3.978852 3.697389 2.512355 3.468335 4.839955 11 H 3.385444 3.812087 1.088807 2.136752 4.270057 12 H 2.136752 1.088807 3.812087 3.385443 2.460409 13 O 3.111305 2.950751 3.870961 3.594923 3.278872 14 O 3.594924 3.870964 2.950753 3.111309 4.059514 15 C 3.506673 3.807106 3.807105 3.506674 3.624479 16 H 3.242016 3.902810 3.902811 3.242018 3.101300 17 H 4.587983 4.815643 4.815643 4.587985 4.628253 18 C 2.921541 2.559099 1.514630 2.517360 4.008393 19 H 3.846949 3.326123 2.157309 3.389355 4.926222 20 H 3.493347 3.278007 2.128384 2.998717 4.534899 21 C 2.517358 1.514629 2.559099 2.921540 3.490597 22 H 2.998711 2.128382 3.278002 3.493338 3.859180 23 H 3.389355 2.157309 3.326128 3.846952 4.291716 6 7 8 9 10 6 H 0.000000 7 C 3.910076 0.000000 8 H 4.839954 1.080359 0.000000 9 C 3.441496 1.382063 2.211520 0.000000 10 H 4.087753 2.211518 2.694263 1.080359 0.000000 11 H 2.460409 3.742557 4.476831 2.693173 2.622274 12 H 4.270058 2.693177 2.622274 3.742559 4.476836 13 O 4.059516 1.389094 2.093619 2.259659 3.252017 14 O 3.278876 2.259658 3.252018 1.389096 2.093620 15 C 3.624483 2.258474 3.214574 2.258474 3.214573 16 H 3.101305 2.969255 3.966379 2.969255 3.966379 17 H 4.628258 3.033594 3.827660 3.033596 3.827659 18 C 3.490599 3.195389 3.443492 2.838569 2.767747 19 H 4.291716 3.329489 3.429346 2.800427 2.331985 20 H 3.859185 4.273348 4.491869 3.887988 3.747774 21 C 4.008391 2.838573 2.767746 3.195394 3.443502 22 H 4.534888 3.887994 3.747777 4.273351 4.491878 23 H 4.926225 2.800439 2.331993 3.329504 3.429366 11 12 13 14 15 11 H 0.000000 12 H 4.886573 0.000000 13 O 4.549153 3.076313 0.000000 14 O 3.076317 4.549154 2.298356 0.000000 15 C 4.195168 4.195166 1.423784 1.423784 0.000000 16 H 4.299341 4.299338 2.071465 2.071466 1.097209 17 H 5.094648 5.094646 2.071659 2.071658 1.099781 18 C 2.219222 3.540831 4.383382 3.953932 4.734086 19 H 2.504137 4.211582 4.645353 4.023191 4.972088 20 H 2.590124 4.222408 5.415519 4.908940 5.718053 21 C 3.540831 2.219223 3.953932 4.383388 4.734088 22 H 4.222403 2.590127 4.908939 5.415522 5.718053 23 H 4.211588 2.504136 4.023198 4.645368 4.972099 16 17 18 19 20 16 H 0.000000 17 H 1.801091 0.000000 18 C 5.011282 5.713546 0.000000 19 H 5.446297 5.829274 1.098286 0.000000 20 H 5.883221 6.724086 1.098728 1.746767 0.000000 21 C 5.011283 5.713548 1.557847 2.204960 2.179969 22 H 5.883217 6.724086 2.179968 2.896744 2.275615 23 H 5.446305 5.829285 2.204960 2.346582 2.896739 21 22 23 21 C 0.000000 22 H 1.098728 0.000000 23 H 1.098286 1.746768 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 -0.771877 0.705561 1.471781 2 6 0 -1.079757 1.365631 0.295548 3 6 0 -1.079755 -1.365630 0.295554 4 6 0 -0.771877 -0.705554 1.471785 5 1 0 -0.315346 1.246255 2.297488 6 1 0 -0.315349 -1.246244 2.297496 7 6 0 0.743350 0.691027 -0.929707 8 1 0 0.415817 1.347125 -1.723075 9 6 0 0.743350 -0.691035 -0.929701 10 1 0 0.415823 -1.347138 -1.723068 11 1 0 -0.934925 -2.443286 0.239140 12 1 0 -0.934927 2.443287 0.239128 13 8 0 1.823389 1.149178 -0.185935 14 8 0 1.823393 -1.149177 -0.185927 15 6 0 2.473621 0.000003 0.346754 16 1 0 2.392284 0.000007 1.440943 17 1 0 3.531440 0.000004 0.045862 18 6 0 -2.082512 -0.778926 -0.676227 19 1 0 -1.909386 -1.173293 -1.686541 20 1 0 -3.081221 -1.137813 -0.391650 21 6 0 -2.082517 0.778921 -0.676227 22 1 0 -3.081225 1.137802 -0.391642 23 1 0 -1.909401 1.173289 -1.686542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282055 1.0116623 0.9431981 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 650.1573563339 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000004 0.008543 -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) = -500.490149229 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393567 0.000459115 0.000594500 2 6 -0.000536090 0.000003303 -0.000934425 3 6 -0.000536129 -0.000003488 -0.000934068 4 6 0.000393682 -0.000458872 0.000593967 5 1 0.000031280 0.000000572 0.000052833 6 1 0.000031245 -0.000000569 0.000052845 7 6 0.000667269 -0.001225474 0.000489363 8 1 -0.000239791 0.000254995 -0.000524347 9 6 0.000666644 0.001225394 0.000489040 10 1 -0.000239680 -0.000254952 -0.000524146 11 1 0.000220191 0.000046305 0.000260995 12 1 0.000220200 -0.000046335 0.000260982 13 8 -0.000623897 0.000157319 0.000094518 14 8 -0.000623308 -0.000157228 0.000094504 15 6 -0.000492270 -0.000000090 0.000082347 16 1 -0.000191616 0.000000000 -0.000208451 17 1 -0.000063394 -0.000000020 -0.000240760 18 6 0.000501405 0.000109505 0.000202496 19 1 -0.000090559 -0.000019488 0.000022701 20 1 0.000050081 0.000021837 -0.000075013 21 6 0.000501738 -0.000109454 0.000202518 22 1 0.000050071 -0.000021832 -0.000075112 23 1 -0.000090640 0.000019455 0.000022714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225474 RMS 0.000400185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850854 RMS 0.000235579 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41537 0.41739 0.43849 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.56208 -0.56208 0.17461 -0.17461 -0.15434 D63 R13 D33 D3 D46 1 0.15433 0.12449 -0.11764 0.11763 0.11194 RFO step: Lambda0=7.323445863D-06 Lambda=-1.89327998D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395836 RMS(Int)= 0.00047478 Iteration 2 RMS(Cart)= 0.00056908 RMS(Int)= 0.00011880 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 4.34228 0.00051 0.00000 0.02127 0.02127 4.36355 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R7 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R8 4.34228 0.00051 0.00000 0.02138 0.02138 4.36365 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86224 0.00019 0.00000 0.00063 0.00066 2.86290 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R12 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R13 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R14 2.62501 0.00072 0.00000 0.00075 0.00076 2.62577 R15 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R16 2.62501 0.00072 0.00000 0.00074 0.00075 2.62576 R17 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69052 R18 2.69056 0.00007 0.00000 -0.00002 -0.00003 2.69053 R19 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R20 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R21 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R22 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R23 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R24 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R25 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 A1 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A2 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A3 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A4 1.70794 0.00034 0.00000 -0.00024 -0.00021 1.70773 A5 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A6 2.10366 -0.00013 0.00000 0.00022 0.00022 2.10388 A7 1.72886 -0.00001 0.00000 0.00568 0.00569 1.73456 A8 1.64029 -0.00002 0.00000 -0.00100 -0.00104 1.63925 A9 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A10 1.70794 0.00034 0.00000 -0.00026 -0.00023 1.70771 A11 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A12 2.10366 -0.00013 0.00000 0.00023 0.00023 2.10389 A13 1.72886 -0.00001 0.00000 0.00569 0.00570 1.73456 A14 1.64029 -0.00002 0.00000 -0.00102 -0.00106 1.63923 A15 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A16 2.06816 0.00000 0.00000 0.00066 0.00067 2.06884 A17 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A18 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A19 1.54354 -0.00001 0.00000 0.00365 0.00362 1.54716 A20 1.86877 -0.00012 0.00000 -0.00114 -0.00113 1.86763 A21 1.80755 0.00078 0.00000 0.00153 0.00165 1.80920 A22 2.22345 -0.00006 0.00000 -0.00601 -0.00595 2.21750 A23 2.01376 0.00004 0.00000 0.00357 0.00368 2.01744 A24 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90698 A25 1.86877 -0.00012 0.00000 -0.00117 -0.00116 1.86761 A26 1.54355 -0.00001 0.00000 0.00361 0.00358 1.54712 A27 1.80755 0.00078 0.00000 0.00153 0.00165 1.80920 A28 2.22345 -0.00006 0.00000 -0.00599 -0.00593 2.21752 A29 1.90690 -0.00029 0.00000 0.00030 0.00009 1.90699 A30 2.01376 0.00004 0.00000 0.00359 0.00369 2.01745 A31 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A32 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A33 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A34 1.91691 0.00009 0.00000 -0.00180 -0.00163 1.91528 A35 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A36 1.91692 0.00009 0.00000 -0.00180 -0.00164 1.91528 A37 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A38 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A39 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A40 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A41 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A42 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83819 A43 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93703 A44 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A45 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A46 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A47 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A48 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A49 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A50 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 D1 -1.14599 0.00008 0.00000 -0.00130 -0.00126 -1.14726 D2 -2.97855 -0.00011 0.00000 -0.00735 -0.00734 -2.98588 D3 0.58830 0.00023 0.00000 -0.00258 -0.00257 0.58573 D4 1.74577 0.00005 0.00000 0.00104 0.00106 1.74683 D5 -0.08678 -0.00014 0.00000 -0.00501 -0.00501 -0.09179 D6 -2.80312 0.00020 0.00000 -0.00024 -0.00025 -2.80337 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 2.89254 -0.00002 0.00000 0.00245 0.00244 2.89498 D9 -2.89253 0.00002 0.00000 -0.00246 -0.00245 -2.89498 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.04154 -0.00020 0.00000 -0.00550 -0.00548 -3.04702 D12 0.99295 -0.00011 0.00000 -0.00020 -0.00024 0.99271 D13 -1.02125 -0.00009 0.00000 -0.00075 -0.00060 -1.02186 D14 -0.92449 -0.00012 0.00000 -0.00593 -0.00593 -0.93042 D15 3.11000 -0.00003 0.00000 -0.00063 -0.00069 3.10931 D16 1.09580 -0.00001 0.00000 -0.00118 -0.00106 1.09474 D17 1.11970 -0.00012 0.00000 -0.00548 -0.00546 1.11425 D18 -1.12899 -0.00003 0.00000 -0.00018 -0.00021 -1.12920 D19 3.13999 -0.00001 0.00000 -0.00073 -0.00058 3.13941 D20 -0.55744 -0.00022 0.00000 0.00250 0.00251 -0.55493 D21 1.54748 -0.00020 0.00000 0.00492 0.00492 1.55240 D22 -2.73545 -0.00020 0.00000 0.00462 0.00462 -2.73082 D23 1.21487 0.00014 0.00000 0.00165 0.00167 1.21653 D24 -2.96340 0.00016 0.00000 0.00407 0.00408 -2.95932 D25 -0.96314 0.00016 0.00000 0.00377 0.00378 -0.95936 D26 2.99670 0.00011 0.00000 0.00750 0.00751 3.00421 D27 -1.18157 0.00013 0.00000 0.00992 0.00992 -1.17165 D28 0.81870 0.00014 0.00000 0.00962 0.00962 0.82832 D29 1.14599 -0.00008 0.00000 0.00129 0.00126 1.14725 D30 -1.74577 -0.00005 0.00000 -0.00106 -0.00108 -1.74685 D31 2.97855 0.00011 0.00000 0.00734 0.00732 2.98587 D32 0.08678 0.00014 0.00000 0.00499 0.00498 0.09177 D33 -0.58830 -0.00023 0.00000 0.00261 0.00260 -0.58570 D34 2.80312 -0.00020 0.00000 0.00026 0.00027 2.80339 D35 -0.99295 0.00011 0.00000 0.00018 0.00021 -0.99274 D36 3.04154 0.00020 0.00000 0.00547 0.00546 3.04699 D37 1.02125 0.00009 0.00000 0.00072 0.00058 1.02183 D38 -3.11000 0.00003 0.00000 0.00061 0.00067 -3.10934 D39 0.92449 0.00012 0.00000 0.00591 0.00591 0.93040 D40 -1.09580 0.00001 0.00000 0.00116 0.00103 -1.09477 D41 1.12899 0.00003 0.00000 0.00016 0.00019 1.12918 D42 -1.11970 0.00012 0.00000 0.00546 0.00543 -1.11427 D43 -3.13999 0.00001 0.00000 0.00071 0.00056 -3.13944 D44 2.73544 0.00020 0.00000 -0.00467 -0.00467 2.73076 D45 -1.54749 0.00020 0.00000 -0.00497 -0.00497 -1.55246 D46 0.55743 0.00022 0.00000 -0.00256 -0.00256 0.55487 D47 0.96313 -0.00016 0.00000 -0.00378 -0.00379 0.95934 D48 2.96339 -0.00016 0.00000 -0.00408 -0.00409 2.95930 D49 -1.21488 -0.00014 0.00000 -0.00167 -0.00168 -1.21656 D50 -0.81871 -0.00014 0.00000 -0.00962 -0.00963 -0.82833 D51 1.18156 -0.00013 0.00000 -0.00992 -0.00992 1.17163 D52 -2.99671 -0.00011 0.00000 -0.00751 -0.00752 -3.00423 D53 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D54 1.77101 -0.00014 0.00000 0.00107 0.00106 1.77208 D55 -1.94679 -0.00071 0.00000 -0.00131 -0.00136 -1.94815 D56 -1.77100 0.00014 0.00000 -0.00111 -0.00110 -1.77210 D57 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D58 2.56539 -0.00058 0.00000 -0.00244 -0.00247 2.56292 D59 1.94679 0.00071 0.00000 0.00136 0.00140 1.94819 D60 -2.56538 0.00058 0.00000 0.00241 0.00245 -2.56294 D61 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D62 1.93557 0.00018 0.00000 0.04149 0.04147 1.97705 D63 -2.69329 0.00058 0.00000 0.04743 0.04748 -2.64581 D64 -0.05132 0.00006 0.00000 0.04192 0.04192 -0.00940 D65 -1.93557 -0.00018 0.00000 -0.04151 -0.04149 -1.97706 D66 0.05133 -0.00006 0.00000 -0.04197 -0.04197 0.00936 D67 2.69328 -0.00058 0.00000 -0.04740 -0.04745 2.64583 D68 0.08213 -0.00009 0.00000 -0.06712 -0.06711 0.01502 D69 -2.00425 -0.00016 0.00000 -0.06484 -0.06474 -2.06899 D70 2.16410 -0.00022 0.00000 -0.06457 -0.06466 2.09944 D71 -0.08213 0.00009 0.00000 0.06714 0.06713 -0.01500 D72 2.00425 0.00016 0.00000 0.06486 0.06476 2.06901 D73 -2.16410 0.00022 0.00000 0.06458 0.06467 -2.09943 D74 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D75 -2.09429 -0.00007 0.00000 -0.00215 -0.00214 -2.09643 D76 2.17081 -0.00007 0.00000 -0.00226 -0.00226 2.16855 D77 -2.17079 0.00007 0.00000 0.00232 0.00232 -2.16848 D78 2.01810 0.00000 0.00000 0.00014 0.00014 2.01825 D79 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D80 2.09430 0.00007 0.00000 0.00221 0.00220 2.09650 D81 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D82 -2.01809 0.00000 0.00000 -0.00008 -0.00009 -2.01817 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178910 0.001800 NO RMS Displacement 0.023916 0.001200 NO Predicted change in Energy=-9.475347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729047 -0.705731 1.517887 2 6 0 1.079226 -1.366531 0.354201 3 6 0 1.079276 1.366541 0.354195 4 6 0 0.729069 0.705759 1.517879 5 1 0 0.244679 -1.245964 2.327892 6 1 0 0.244717 1.246015 2.327879 7 6 0 -0.708447 -0.691157 -0.941945 8 1 0 -0.351986 -1.342424 -1.727419 9 6 0 -0.708461 0.691155 -0.941955 10 1 0 -0.351982 1.342433 -1.727412 11 1 0 0.942116 2.445262 0.297547 12 1 0 0.942049 -2.445250 0.297569 13 8 0 -1.815541 -1.149543 -0.238432 14 8 0 -1.815537 1.149538 -0.238426 15 6 0 -2.517595 -0.000004 0.222850 16 1 0 -2.548412 -0.000004 1.319473 17 1 0 -3.540082 -0.000002 -0.185107 18 6 0 2.114510 0.779098 -0.583015 19 1 0 1.973415 1.172388 -1.598749 20 1 0 3.103298 1.139318 -0.266962 21 6 0 2.114502 -0.779128 -0.582992 22 1 0 3.103273 -1.139350 -0.266888 23 1 0 1.973438 -1.172445 -1.598718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383274 0.000000 3 C 2.402322 2.733071 0.000000 4 C 1.411490 2.402320 1.383270 0.000000 5 H 1.087462 2.146267 3.378937 2.167944 0.000000 6 H 2.167943 3.378936 2.146263 1.087462 2.491980 7 C 2.849100 2.309091 3.018286 3.173099 3.450811 8 H 3.479371 2.526280 3.704068 3.986940 4.100105 9 C 3.173096 3.018264 2.309145 2.849120 3.918266 10 H 3.986924 3.704045 2.526295 3.479358 4.847813 11 H 3.385762 3.814678 1.088881 2.135525 4.270114 12 H 2.135526 1.088881 3.814681 3.385761 2.459029 13 O 3.123548 2.962765 3.880959 3.605802 3.292389 14 O 3.605768 3.880910 2.962808 3.123550 4.070493 15 C 3.565929 3.849905 3.849958 3.565953 3.689685 16 H 3.358445 3.994860 3.994912 3.358474 3.220355 17 H 4.650130 4.847295 4.847345 4.650151 4.710839 18 C 2.921989 2.560061 1.514979 2.517654 4.008807 19 H 3.845672 3.325611 2.156657 3.388142 4.924983 20 H 3.496707 3.280547 2.129350 3.001765 4.538121 21 C 2.517650 1.514981 2.560060 2.921981 3.491049 22 H 3.001732 2.129349 3.280518 3.496665 3.862099 23 H 3.388149 2.156659 3.325634 3.845683 4.290953 6 7 8 9 10 6 H 0.000000 7 C 3.918278 0.000000 8 H 4.847837 1.080826 0.000000 9 C 3.450831 1.382312 2.208953 0.000000 10 H 4.100089 2.208962 2.684857 1.080825 0.000000 11 H 2.459026 3.754707 4.485728 2.708811 2.644122 12 H 4.270114 2.708759 2.644112 3.754682 4.485711 13 O 4.070542 1.389497 2.096731 2.260252 3.251001 14 O 3.292397 2.260253 3.250994 1.389491 2.096730 15 C 3.689726 2.259967 3.208661 2.259964 3.208666 16 H 3.220406 2.996193 3.988726 2.996194 3.988727 17 H 4.710877 3.011420 3.787451 3.011411 3.787455 18 C 3.491052 3.203057 3.448786 2.847058 2.776792 19 H 4.290947 3.331152 3.427583 2.802752 2.335153 20 H 3.862133 4.282014 4.497885 3.896918 3.756745 21 C 4.008799 2.847039 2.776793 3.203077 3.448806 22 H 4.538075 3.896895 3.756754 4.282029 4.497906 23 H 4.924996 2.802766 2.335177 3.331204 3.427645 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 O 4.562298 3.093615 0.000000 14 O 3.093674 4.562244 2.299081 0.000000 15 C 4.237276 4.237210 1.423763 1.423766 0.000000 16 H 4.382630 4.382560 2.070171 2.070170 1.097056 17 H 5.128584 5.128520 2.073242 2.073244 1.100868 18 C 2.219459 3.542107 4.391321 3.962479 4.765797 19 H 2.505937 4.212724 4.647365 4.025811 4.986170 20 H 2.587444 4.223603 5.425373 4.918928 5.756076 21 C 3.542107 2.219459 3.962470 4.391319 4.765788 22 H 4.223580 2.587446 4.918906 5.425358 5.756049 23 H 4.212748 2.505933 4.025824 4.647400 4.986191 16 17 18 19 20 16 H 0.000000 17 H 1.801991 0.000000 18 C 5.096009 5.721865 0.000000 19 H 5.507943 5.811327 1.098316 0.000000 20 H 5.979687 6.740864 1.098795 1.746822 0.000000 21 C 5.095996 5.721859 1.558226 2.204559 2.181290 22 H 5.979648 6.740843 2.181291 2.897337 2.278668 23 H 5.507956 5.811353 2.204558 2.344832 2.897310 21 22 23 21 C 0.000000 22 H 1.098794 0.000000 23 H 1.098316 1.746824 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 -0.795376 0.705716 1.472229 2 6 0 -1.091942 1.366531 0.293748 3 6 0 -1.092002 -1.366540 0.293707 4 6 0 -0.795403 -0.705774 1.472203 5 1 0 -0.348575 1.245938 2.303555 6 1 0 -0.348623 -1.246041 2.303511 7 6 0 0.753161 0.691164 -0.919254 8 1 0 0.433015 1.342442 -1.720208 9 6 0 0.753170 -0.691148 -0.919280 10 1 0 0.433000 -1.342415 -1.720232 11 1 0 -0.952399 -2.445261 0.243381 12 1 0 -0.952313 2.445251 0.243464 13 8 0 1.826908 1.149537 -0.165818 14 8 0 1.826895 -1.149544 -0.165840 15 6 0 2.507116 -0.000010 0.327090 16 1 0 2.487725 -0.000024 1.423974 17 1 0 3.547199 -0.000012 -0.033657 18 6 0 -2.083269 -0.779083 -0.689882 19 1 0 -1.895848 -1.172361 -1.698100 20 1 0 -3.085483 -1.139302 -0.419405 21 6 0 -2.083255 0.779144 -0.689839 22 1 0 -3.085452 1.139367 -0.419304 23 1 0 -1.895863 1.172472 -1.698043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294141 1.0021303 0.9342811 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 648.8478877806 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000010 0.002196 0.000004 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276878 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114125 -0.000066826 -0.000099317 2 6 0.000053848 -0.000023056 0.000091024 3 6 0.000052972 0.000023429 0.000089794 4 6 0.000114105 0.000066440 -0.000098265 5 1 -0.000005614 -0.000015966 -0.000026706 6 1 -0.000005504 0.000015975 -0.000026686 7 6 -0.000093573 0.000198162 -0.000088507 8 1 0.000048583 -0.000072463 0.000105032 9 6 -0.000091210 -0.000198237 -0.000087137 10 1 0.000048165 0.000072364 0.000104582 11 1 -0.000002388 -0.000012695 -0.000034425 12 1 -0.000002738 0.000012800 -0.000034660 13 8 0.000055679 0.000158520 0.000188279 14 8 0.000054209 -0.000158729 0.000188254 15 6 -0.000012770 0.000000319 0.000305896 16 1 -0.000162822 -0.000000008 -0.000376479 17 1 0.000007672 0.000000038 -0.000180855 18 6 -0.000068828 -0.000079894 -0.000036010 19 1 0.000024740 -0.000015246 0.000009693 20 1 -0.000041944 -0.000015334 0.000016419 21 6 -0.000069623 0.000079811 -0.000036083 22 1 -0.000041863 0.000015334 0.000016480 23 1 0.000024777 0.000015261 0.000009677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376479 RMS 0.000099553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371359 RMS 0.000069758 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39111 Eigenvalues --- 0.41535 0.41724 0.43840 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.56184 -0.56183 0.17439 -0.17438 -0.15274 D63 R13 D33 D3 D46 1 0.15274 0.12459 -0.11761 0.11761 0.11189 RFO step: Lambda0=2.233996129D-07 Lambda=-1.56484115D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03942702 RMS(Int)= 0.00175998 Iteration 2 RMS(Cart)= 0.00212225 RMS(Int)= 0.00049881 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 -0.00015 0.00000 -0.00003 -0.00011 2.61390 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R4 4.36355 0.00002 0.00000 -0.00259 -0.00263 4.36092 R5 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R6 2.86290 -0.00005 0.00000 -0.00016 -0.00004 2.86286 R7 2.61400 -0.00015 0.00000 0.00002 -0.00006 2.61395 R8 4.36365 0.00002 0.00000 -0.00347 -0.00351 4.36015 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R10 2.86290 -0.00005 0.00000 -0.00012 -0.00001 2.86289 R11 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R12 2.04247 -0.00002 0.00000 0.00054 0.00054 2.04301 R13 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R14 2.62577 0.00005 0.00000 -0.00003 0.00001 2.62578 R15 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04303 R16 2.62576 0.00005 0.00000 0.00008 0.00012 2.62588 R17 2.69052 -0.00011 0.00000 -0.00269 -0.00277 2.68775 R18 2.69053 -0.00011 0.00000 -0.00275 -0.00283 2.68770 R19 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R20 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R21 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R22 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R25 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 A1 2.06883 0.00000 0.00000 -0.00013 -0.00005 2.06878 A2 2.09677 -0.00003 0.00000 0.00038 0.00034 2.09711 A3 2.09070 0.00002 0.00000 0.00047 0.00041 2.09111 A4 1.70773 0.00006 0.00000 -0.00307 -0.00295 1.70478 A5 2.07729 0.00002 0.00000 -0.00007 -0.00018 2.07711 A6 2.10388 -0.00002 0.00000 0.00074 0.00071 2.10458 A7 1.73456 0.00000 0.00000 0.00169 0.00172 1.73628 A8 1.63925 -0.00007 0.00000 0.00208 0.00191 1.64116 A9 2.02420 0.00000 0.00000 -0.00090 -0.00075 2.02344 A10 1.70771 0.00006 0.00000 -0.00286 -0.00274 1.70496 A11 2.07729 0.00002 0.00000 -0.00010 -0.00021 2.07708 A12 2.10389 -0.00002 0.00000 0.00063 0.00060 2.10448 A13 1.73456 0.00000 0.00000 0.00168 0.00171 1.73627 A14 1.63923 -0.00007 0.00000 0.00227 0.00210 1.64133 A15 2.02420 0.00000 0.00000 -0.00093 -0.00078 2.02342 A16 2.06884 0.00000 0.00000 -0.00019 -0.00011 2.06873 A17 2.09070 0.00002 0.00000 0.00048 0.00043 2.09112 A18 2.09677 -0.00003 0.00000 0.00040 0.00036 2.09713 A19 1.54716 -0.00014 0.00000 -0.00115 -0.00126 1.54589 A20 1.86763 0.00000 0.00000 -0.00002 0.00001 1.86764 A21 1.80920 0.00017 0.00000 -0.00682 -0.00629 1.80291 A22 2.21750 0.00009 0.00000 0.00093 0.00117 2.21868 A23 2.01744 -0.00004 0.00000 0.00410 0.00457 2.02201 A24 1.90698 -0.00006 0.00000 -0.00068 -0.00158 1.90541 A25 1.86761 0.00000 0.00000 0.00021 0.00023 1.86784 A26 1.54712 -0.00014 0.00000 -0.00085 -0.00096 1.54616 A27 1.80920 0.00017 0.00000 -0.00680 -0.00627 1.80293 A28 2.21752 0.00009 0.00000 0.00077 0.00101 2.21853 A29 1.90699 -0.00006 0.00000 -0.00076 -0.00165 1.90534 A30 2.01745 -0.00004 0.00000 0.00401 0.00448 2.02193 A31 1.86561 0.00011 0.00000 0.00169 -0.00175 1.86386 A32 1.86561 0.00011 0.00000 0.00170 -0.00173 1.86388 A33 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87727 A34 1.91528 0.00006 0.00000 -0.00202 -0.00131 1.91397 A35 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A36 1.91528 0.00006 0.00000 -0.00196 -0.00125 1.91402 A37 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A38 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 A39 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A40 1.88584 -0.00003 0.00000 0.00002 0.00003 1.88587 A41 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A42 1.83819 0.00001 0.00000 -0.00007 -0.00008 1.83811 A43 1.93703 -0.00001 0.00000 -0.00006 -0.00002 1.93700 A44 1.90480 0.00000 0.00000 0.00032 0.00030 1.90511 A45 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A46 1.88584 -0.00003 0.00000 0.00005 0.00007 1.88591 A47 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A48 1.90481 0.00000 0.00000 0.00030 0.00029 1.90509 A49 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93702 A50 1.83820 0.00001 0.00000 -0.00010 -0.00011 1.83809 D1 -1.14726 0.00004 0.00000 -0.00187 -0.00173 -1.14899 D2 -2.98588 0.00000 0.00000 -0.00197 -0.00191 -2.98779 D3 0.58573 0.00000 0.00000 -0.00114 -0.00113 0.58460 D4 1.74683 0.00003 0.00000 0.00142 0.00151 1.74834 D5 -0.09179 -0.00001 0.00000 0.00132 0.00133 -0.09046 D6 -2.80337 -0.00002 0.00000 0.00215 0.00211 -2.80126 D7 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D8 2.89498 -0.00002 0.00000 0.00327 0.00322 2.89819 D9 -2.89498 0.00002 0.00000 -0.00319 -0.00314 -2.89812 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.04702 0.00001 0.00000 0.00217 0.00223 -3.04479 D12 0.99271 -0.00003 0.00000 0.00160 0.00145 0.99416 D13 -1.02186 -0.00005 0.00000 0.00548 0.00605 -1.01580 D14 -0.93042 0.00004 0.00000 0.00169 0.00168 -0.92875 D15 3.10931 0.00000 0.00000 0.00112 0.00089 3.11021 D16 1.09474 -0.00002 0.00000 0.00499 0.00550 1.10024 D17 1.11425 0.00003 0.00000 0.00149 0.00161 1.11586 D18 -1.12920 -0.00001 0.00000 0.00093 0.00083 -1.12838 D19 3.13941 -0.00003 0.00000 0.00480 0.00543 -3.13834 D20 -0.55493 0.00000 0.00000 0.00115 0.00118 -0.55375 D21 1.55240 -0.00001 0.00000 0.00157 0.00157 1.55396 D22 -2.73082 -0.00001 0.00000 0.00137 0.00137 -2.72945 D23 1.21653 0.00003 0.00000 -0.00103 -0.00097 1.21556 D24 -2.95932 0.00001 0.00000 -0.00061 -0.00059 -2.95991 D25 -0.95936 0.00002 0.00000 -0.00082 -0.00078 -0.96014 D26 3.00421 -0.00001 0.00000 0.00178 0.00182 3.00603 D27 -1.17165 -0.00002 0.00000 0.00220 0.00220 -1.16945 D28 0.82832 -0.00002 0.00000 0.00200 0.00200 0.83032 D29 1.14725 -0.00004 0.00000 0.00192 0.00178 1.14903 D30 -1.74685 -0.00003 0.00000 -0.00129 -0.00138 -1.74823 D31 2.98587 0.00000 0.00000 0.00213 0.00206 2.98793 D32 0.09177 0.00001 0.00000 -0.00109 -0.00110 0.09067 D33 -0.58570 0.00000 0.00000 0.00086 0.00085 -0.58484 D34 2.80339 0.00002 0.00000 -0.00235 -0.00231 2.80108 D35 -0.99274 0.00003 0.00000 -0.00138 -0.00122 -0.99396 D36 3.04699 -0.00001 0.00000 -0.00193 -0.00200 3.04500 D37 1.02183 0.00005 0.00000 -0.00523 -0.00581 1.01602 D38 -3.10934 0.00000 0.00000 -0.00092 -0.00069 -3.11003 D39 0.93040 -0.00004 0.00000 -0.00148 -0.00147 0.92893 D40 -1.09477 0.00002 0.00000 -0.00478 -0.00528 -1.10005 D41 1.12918 0.00001 0.00000 -0.00074 -0.00064 1.12854 D42 -1.11427 -0.00003 0.00000 -0.00130 -0.00141 -1.11568 D43 -3.13944 0.00003 0.00000 -0.00460 -0.00523 3.13852 D44 2.73076 0.00001 0.00000 -0.00083 -0.00084 2.72993 D45 -1.55246 0.00001 0.00000 -0.00102 -0.00101 -1.55347 D46 0.55487 0.00000 0.00000 -0.00060 -0.00063 0.55424 D47 0.95934 -0.00002 0.00000 0.00102 0.00098 0.96032 D48 2.95930 -0.00001 0.00000 0.00083 0.00081 2.96011 D49 -1.21656 -0.00003 0.00000 0.00125 0.00118 -1.21537 D50 -0.82833 0.00002 0.00000 -0.00188 -0.00189 -0.83022 D51 1.17163 0.00002 0.00000 -0.00207 -0.00207 1.16957 D52 -3.00423 0.00001 0.00000 -0.00165 -0.00169 -3.00591 D53 0.00001 0.00000 0.00000 -0.00013 -0.00013 -0.00012 D54 1.77208 -0.00014 0.00000 -0.00073 -0.00075 1.77133 D55 -1.94815 -0.00018 0.00000 0.00799 0.00777 -1.94038 D56 -1.77210 0.00014 0.00000 0.00099 0.00100 -1.77110 D57 -0.00004 0.00000 0.00000 0.00039 0.00039 0.00034 D58 2.56292 -0.00003 0.00000 0.00911 0.00890 2.57182 D59 1.94819 0.00018 0.00000 -0.00835 -0.00813 1.94006 D60 -2.56294 0.00003 0.00000 -0.00895 -0.00875 -2.57169 D61 0.00003 0.00000 0.00000 -0.00023 -0.00023 -0.00021 D62 1.97705 0.00013 0.00000 0.08271 0.08255 2.05959 D63 -2.64581 0.00005 0.00000 0.07914 0.07922 -2.56658 D64 -0.00940 0.00007 0.00000 0.08635 0.08625 0.07685 D65 -1.97706 -0.00013 0.00000 -0.08258 -0.08242 -2.05948 D66 0.00936 -0.00006 0.00000 -0.08599 -0.08588 -0.07652 D67 2.64583 -0.00005 0.00000 -0.07934 -0.07943 2.56640 D68 0.01502 -0.00010 0.00000 -0.13794 -0.13785 -0.12283 D69 -2.06899 -0.00016 0.00000 -0.13475 -0.13432 -2.20331 D70 2.09944 -0.00019 0.00000 -0.13395 -0.13433 1.96511 D71 -0.01500 0.00010 0.00000 0.13780 0.13771 0.12271 D72 2.06901 0.00016 0.00000 0.13457 0.13415 2.20316 D73 -2.09943 0.00019 0.00000 0.13382 0.13420 -1.96523 D74 0.00004 0.00000 0.00000 -0.00032 -0.00032 -0.00029 D75 -2.09643 0.00002 0.00000 -0.00060 -0.00058 -2.09701 D76 2.16855 0.00003 0.00000 -0.00063 -0.00061 2.16793 D77 -2.16848 -0.00003 0.00000 -0.00001 -0.00003 -2.16850 D78 2.01825 0.00000 0.00000 -0.00029 -0.00029 2.01796 D79 0.00004 0.00000 0.00000 -0.00032 -0.00032 -0.00028 D80 2.09650 -0.00002 0.00000 -0.00008 -0.00010 2.09641 D81 0.00004 0.00000 0.00000 -0.00036 -0.00036 -0.00032 D82 -2.01817 0.00000 0.00000 -0.00038 -0.00039 -2.01856 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300942 0.001800 NO RMS Displacement 0.039313 0.001200 NO Predicted change in Energy=-9.006901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758292 -0.705685 1.524732 2 6 0 1.094281 -1.366374 0.356875 3 6 0 1.094003 1.366270 0.356759 4 6 0 0.758182 0.705613 1.524710 5 1 0 0.286726 -1.246253 2.341796 6 1 0 0.286535 1.246143 2.341752 7 6 0 -0.712516 -0.691173 -0.910040 8 1 0 -0.367931 -1.343667 -1.700179 9 6 0 -0.712365 0.691128 -0.910051 10 1 0 -0.367866 1.343417 -1.700409 11 1 0 0.957831 2.445289 0.302564 12 1 0 0.958151 -2.445397 0.302683 13 8 0 -1.803186 -1.147360 -0.179939 14 8 0 -1.803152 1.147501 -0.180140 15 6 0 -2.554206 0.000132 0.197097 16 1 0 -2.707663 0.000200 1.282016 17 1 0 -3.526717 0.000104 -0.323307 18 6 0 2.116754 0.778957 -0.594132 19 1 0 1.961916 1.172314 -1.607881 20 1 0 3.109516 1.139441 -0.291450 21 6 0 2.116751 -0.778955 -0.594227 22 1 0 3.109615 -1.139467 -0.291901 23 1 0 1.961624 -1.172202 -1.607976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383216 0.000000 3 C 2.402053 2.732644 0.000000 4 C 1.411297 2.402068 1.383240 0.000000 5 H 1.087283 2.146273 3.378956 2.167875 0.000000 6 H 2.167881 3.378969 2.146306 1.087281 2.492396 7 C 2.844574 2.307701 3.016847 3.168907 3.446888 8 H 3.474974 2.523895 3.702972 3.983414 4.095806 9 C 3.168925 3.017015 2.307290 2.844429 3.914861 10 H 3.983539 3.703141 2.523792 3.475079 4.845029 11 H 3.385579 3.814491 1.088927 2.135410 4.270402 12 H 2.135403 1.088925 3.814470 3.385587 2.459012 13 O 3.108400 2.954903 3.872994 3.591649 3.276684 14 O 3.591919 3.873379 2.954594 3.108410 4.056823 15 C 3.637779 3.899272 3.898879 3.637606 3.771486 16 H 3.545424 4.144658 4.144263 3.545220 3.412205 17 H 4.719607 4.866572 4.866205 4.719456 4.816485 18 C 2.922185 2.559748 1.514975 2.518053 4.008760 19 H 3.845628 3.325356 2.156548 3.388202 4.925006 20 H 3.497322 3.280336 2.129300 3.002569 4.538025 21 C 2.518088 1.514959 2.559761 2.922250 3.491073 22 H 3.002839 2.129313 3.280574 3.497662 3.862185 23 H 3.388142 2.156531 3.325175 3.845541 4.290859 6 7 8 9 10 6 H 0.000000 7 C 3.914773 0.000000 8 H 4.844857 1.081113 0.000000 9 C 3.446746 1.382301 2.209825 0.000000 10 H 4.095945 2.209756 2.687083 1.081122 0.000000 11 H 2.459039 3.754712 4.486068 2.708702 2.642630 12 H 4.270402 2.709083 2.642680 3.754882 4.486180 13 O 4.056441 1.389502 2.099910 2.258981 3.252067 14 O 3.276654 2.258974 3.252121 1.389555 2.099916 15 C 3.771193 2.257316 3.191434 2.257351 3.191398 16 H 3.411838 3.043635 4.021667 3.043642 4.021659 17 H 4.816226 2.956661 3.698570 2.956748 3.698545 18 C 3.491043 3.204037 3.450004 2.848057 2.777732 19 H 4.290914 3.333490 3.430287 2.805402 2.337888 20 H 3.861912 4.282725 4.499220 3.897489 3.757520 21 C 4.008825 2.848192 2.777710 3.203870 3.449843 22 H 4.538397 3.897660 3.757429 4.282606 4.499053 23 H 4.924903 2.805268 2.337675 3.333064 3.429782 11 12 13 14 15 11 H 0.000000 12 H 4.890685 0.000000 13 O 4.556660 3.089144 0.000000 14 O 3.088735 4.557064 2.294861 0.000000 15 C 4.280692 4.281170 1.422296 1.422267 0.000000 16 H 4.513716 4.514226 2.066950 2.066964 1.095719 17 H 5.146048 5.146492 2.075521 2.075498 1.102994 18 C 2.218970 3.541623 4.387275 3.958898 4.801091 19 H 2.505683 4.212556 4.647139 4.026760 5.002730 20 H 2.586086 4.222846 5.420013 4.913936 5.797797 21 C 3.541620 2.218970 3.958947 4.387293 4.801146 22 H 4.223036 2.586075 4.914084 5.420147 5.797989 23 H 4.212363 2.505714 4.026624 4.646856 5.002537 16 17 18 19 20 16 H 0.000000 17 H 1.802196 0.000000 18 C 5.234634 5.703395 0.000000 19 H 5.615187 5.757542 1.098358 0.000000 20 H 6.132964 6.733401 1.098700 1.746727 0.000000 21 C 5.234724 5.703425 1.557912 2.204296 2.181169 22 H 6.133252 6.733536 2.181162 2.897127 2.278907 23 H 5.615053 5.757305 2.204306 2.344517 2.897342 21 22 23 21 C 0.000000 22 H 1.098704 0.000000 23 H 1.098360 1.746714 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 -0.810807 0.705858 1.470528 2 6 0 -1.099931 1.366356 0.290088 3 6 0 -1.099482 -1.366288 0.290386 4 6 0 -0.810610 -0.705439 1.470719 5 1 0 -0.372279 1.246577 2.305693 6 1 0 -0.371934 -1.245820 2.306023 7 6 0 0.756060 0.691093 -0.903563 8 1 0 0.443263 1.343449 -1.706929 9 6 0 0.755993 -0.691209 -0.903377 10 1 0 0.443372 -1.343635 -1.706765 11 1 0 -0.961188 -2.445305 0.241831 12 1 0 -0.961812 2.445380 0.241217 13 8 0 1.816676 1.147458 -0.130557 14 8 0 1.816790 -1.147403 -0.130421 15 6 0 2.552110 0.000071 0.276339 16 1 0 2.662119 0.000171 1.366521 17 1 0 3.544627 0.000089 -0.204813 18 6 0 -2.083479 -0.779181 -0.700676 19 1 0 -1.888257 -1.172675 -1.707375 20 1 0 -3.087515 -1.139688 -0.437828 21 6 0 -2.083567 0.778730 -0.701000 22 1 0 -3.087735 1.139219 -0.438618 23 1 0 -1.888105 1.171841 -1.707804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399549 0.9975058 0.9284114 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 648.5647276678 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000519 -0.000029 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424375 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108211 -0.000186124 -0.000133521 2 6 0.000015251 -0.000052128 0.000137361 3 6 0.000023046 0.000048927 0.000146150 4 6 0.000106896 0.000188655 -0.000141430 5 1 -0.000133535 0.000004260 -0.000061694 6 1 -0.000134590 -0.000004439 -0.000061958 7 6 0.000133336 -0.000040585 -0.000584927 8 1 0.000192262 0.000018048 0.000079810 9 6 0.000111521 0.000041273 -0.000595267 10 1 0.000195386 -0.000017134 0.000083087 11 1 -0.000037325 -0.000013037 -0.000013295 12 1 -0.000034165 0.000012283 -0.000011284 13 8 -0.000188909 -0.000467477 0.000787967 14 8 -0.000173149 0.000470594 0.000788529 15 6 -0.000053400 -0.000003913 0.000166176 16 1 0.000088470 0.000000590 -0.000217094 17 1 0.000221606 -0.000000710 -0.000313988 18 6 -0.000209854 -0.000071434 -0.000066627 19 1 -0.000008000 -0.000021427 0.000005711 20 1 -0.000005453 0.000023916 0.000033364 21 6 -0.000203250 0.000072402 -0.000066127 22 1 -0.000006174 -0.000024012 0.000033097 23 1 -0.000008182 0.000021471 0.000005959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788529 RMS 0.000213111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443368 RMS 0.000106660 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41532 0.41663 0.43838 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56173 0.56173 0.17478 -0.17478 0.15236 D63 R13 D3 D33 D20 1 -0.15234 -0.12435 -0.11766 0.11766 0.11195 RFO step: Lambda0=5.456458452D-09 Lambda=-4.49548567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897906 RMS(Int)= 0.03249776 Iteration 2 RMS(Cart)= 0.04401421 RMS(Int)= 0.00454927 Iteration 3 RMS(Cart)= 0.00269492 RMS(Int)= 0.00386301 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00386301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61390 -0.00015 0.00000 -0.00099 -0.00145 2.61245 R2 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R3 2.05467 0.00001 0.00000 -0.00086 -0.00086 2.05381 R4 4.36092 -0.00028 0.00000 -0.02391 -0.02429 4.33663 R5 2.05777 -0.00001 0.00000 0.00014 0.00014 2.05792 R6 2.86286 -0.00010 0.00000 -0.00067 0.00022 2.86307 R7 2.61395 -0.00016 0.00000 -0.00141 -0.00187 2.61207 R8 4.36015 -0.00028 0.00000 -0.01691 -0.01730 4.34285 R9 2.05777 -0.00001 0.00000 0.00012 0.00012 2.05789 R10 2.86289 -0.00010 0.00000 -0.00095 -0.00007 2.86282 R11 2.05466 0.00001 0.00000 -0.00083 -0.00083 2.05384 R12 2.04301 -0.00001 0.00000 0.00136 0.00136 2.04437 R13 2.61217 0.00020 0.00000 0.00171 0.00119 2.61336 R14 2.62578 0.00044 0.00000 0.00762 0.00791 2.63369 R15 2.04303 -0.00001 0.00000 0.00121 0.00121 2.04424 R16 2.62588 0.00043 0.00000 0.00669 0.00691 2.63278 R17 2.68775 0.00007 0.00000 -0.00522 -0.00584 2.68191 R18 2.68770 0.00007 0.00000 -0.00470 -0.00537 2.68233 R19 2.07061 -0.00023 0.00000 -0.00720 -0.00720 2.06340 R20 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09379 R21 2.07560 -0.00001 0.00000 0.00019 0.00019 2.07579 R22 2.07624 0.00001 0.00000 0.00016 0.00016 2.07640 R23 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R24 2.07625 0.00001 0.00000 0.00009 0.00009 2.07634 R25 2.07560 -0.00001 0.00000 0.00016 0.00016 2.07576 A1 2.06878 0.00001 0.00000 -0.00032 0.00031 2.06908 A2 2.09711 -0.00003 0.00000 0.00001 -0.00028 2.09683 A3 2.09111 0.00001 0.00000 -0.00047 -0.00088 2.09022 A4 1.70478 -0.00004 0.00000 -0.01055 -0.00975 1.69503 A5 2.07711 0.00001 0.00000 -0.00089 -0.00160 2.07551 A6 2.10458 -0.00001 0.00000 0.00275 0.00241 2.10699 A7 1.73628 0.00000 0.00000 0.00072 0.00100 1.73728 A8 1.64116 -0.00005 0.00000 0.00681 0.00557 1.64673 A9 2.02344 0.00004 0.00000 -0.00040 0.00070 2.02415 A10 1.70496 -0.00004 0.00000 -0.01215 -0.01135 1.69362 A11 2.07708 0.00001 0.00000 -0.00065 -0.00137 2.07571 A12 2.10448 -0.00001 0.00000 0.00352 0.00318 2.10766 A13 1.73627 0.00000 0.00000 0.00067 0.00095 1.73723 A14 1.64133 -0.00005 0.00000 0.00545 0.00421 1.64554 A15 2.02342 0.00004 0.00000 -0.00014 0.00096 2.02438 A16 2.06873 0.00002 0.00000 0.00012 0.00075 2.06948 A17 2.09112 0.00001 0.00000 -0.00059 -0.00100 2.09012 A18 2.09713 -0.00003 0.00000 -0.00017 -0.00046 2.09667 A19 1.54589 -0.00002 0.00000 -0.00078 -0.00128 1.54461 A20 1.86764 0.00001 0.00000 0.00189 0.00216 1.86980 A21 1.80291 -0.00019 0.00000 -0.03027 -0.02583 1.77708 A22 2.21868 -0.00001 0.00000 0.00316 0.00457 2.22324 A23 2.02201 0.00006 0.00000 0.01795 0.02152 2.04353 A24 1.90541 0.00005 0.00000 -0.00561 -0.01257 1.89284 A25 1.86784 0.00001 0.00000 0.00009 0.00037 1.86821 A26 1.54616 -0.00002 0.00000 -0.00316 -0.00364 1.54252 A27 1.80293 -0.00019 0.00000 -0.03062 -0.02622 1.77671 A28 2.21853 -0.00001 0.00000 0.00445 0.00584 2.22437 A29 1.90534 0.00006 0.00000 -0.00499 -0.01202 1.89332 A30 2.02193 0.00006 0.00000 0.01865 0.02219 2.04412 A31 1.86386 -0.00027 0.00000 -0.01863 -0.04440 1.81946 A32 1.86388 -0.00027 0.00000 -0.01880 -0.04471 1.81917 A33 1.87727 0.00041 0.00000 -0.00748 -0.02886 1.84841 A34 1.91397 -0.00014 0.00000 -0.00570 0.00028 1.91425 A35 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A36 1.91402 -0.00014 0.00000 -0.00622 -0.00023 1.91379 A37 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92825 A38 1.92163 0.00022 0.00000 0.00793 0.00762 1.92925 A39 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92233 A40 1.88587 -0.00004 0.00000 0.00083 0.00092 1.88679 A41 1.96894 0.00003 0.00000 -0.00015 -0.00044 1.96850 A42 1.83811 0.00001 0.00000 -0.00012 -0.00016 1.83795 A43 1.93700 -0.00001 0.00000 -0.00013 0.00013 1.93713 A44 1.90511 0.00000 0.00000 0.00074 0.00065 1.90575 A45 1.96894 0.00003 0.00000 -0.00017 -0.00045 1.96849 A46 1.88591 -0.00004 0.00000 0.00061 0.00070 1.88660 A47 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92234 A48 1.90509 0.00000 0.00000 0.00087 0.00078 1.90587 A49 1.93702 -0.00001 0.00000 -0.00024 0.00002 1.93703 A50 1.83809 0.00001 0.00000 0.00010 0.00006 1.83814 D1 -1.14899 -0.00001 0.00000 -0.00643 -0.00531 -1.15430 D2 -2.98779 0.00002 0.00000 -0.00056 -0.00010 -2.98789 D3 0.58460 -0.00009 0.00000 -0.00427 -0.00422 0.58038 D4 1.74834 -0.00005 0.00000 -0.01008 -0.00936 1.73898 D5 -0.09046 -0.00003 0.00000 -0.00421 -0.00414 -0.09460 D6 -2.80126 -0.00013 0.00000 -0.00793 -0.00827 -2.80953 D7 0.00007 0.00000 0.00000 -0.00072 -0.00072 -0.00065 D8 2.89819 -0.00005 0.00000 -0.00363 -0.00400 2.89419 D9 -2.89812 0.00005 0.00000 0.00285 0.00322 -2.89490 D10 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D11 -3.04479 -0.00002 0.00000 0.00764 0.00783 -3.03696 D12 0.99416 0.00000 0.00000 0.00415 0.00297 0.99713 D13 -1.01580 0.00002 0.00000 0.02327 0.02749 -0.98832 D14 -0.92875 -0.00002 0.00000 0.00397 0.00374 -0.92501 D15 3.11021 -0.00001 0.00000 0.00049 -0.00112 3.10909 D16 1.10024 0.00002 0.00000 0.01960 0.02339 1.12363 D17 1.11586 0.00000 0.00000 0.00520 0.00589 1.12175 D18 -1.12838 0.00002 0.00000 0.00172 0.00103 -1.12735 D19 -3.13834 0.00004 0.00000 0.02083 0.02554 -3.11280 D20 -0.55375 0.00008 0.00000 0.00314 0.00337 -0.55037 D21 1.55396 0.00007 0.00000 0.00454 0.00455 1.55851 D22 -2.72945 0.00007 0.00000 0.00442 0.00446 -2.72499 D23 1.21556 0.00000 0.00000 -0.00455 -0.00420 1.21136 D24 -2.95991 -0.00001 0.00000 -0.00315 -0.00303 -2.96294 D25 -0.96014 -0.00001 0.00000 -0.00328 -0.00312 -0.96326 D26 3.00603 -0.00002 0.00000 -0.00032 -0.00007 3.00595 D27 -1.16945 -0.00003 0.00000 0.00109 0.00110 -1.16835 D28 0.83032 -0.00003 0.00000 0.00096 0.00101 0.83134 D29 1.14903 0.00001 0.00000 0.00616 0.00503 1.15406 D30 -1.74823 0.00005 0.00000 0.00913 0.00840 -1.73983 D31 2.98793 -0.00002 0.00000 -0.00068 -0.00115 2.98678 D32 0.09067 0.00003 0.00000 0.00229 0.00222 0.09289 D33 -0.58484 0.00009 0.00000 0.00642 0.00637 -0.57847 D34 2.80108 0.00013 0.00000 0.00940 0.00975 2.81082 D35 -0.99396 0.00000 0.00000 -0.00563 -0.00445 -0.99841 D36 3.04500 0.00002 0.00000 -0.00922 -0.00940 3.03559 D37 1.01602 -0.00002 0.00000 -0.02494 -0.02918 0.98684 D38 -3.11003 0.00001 0.00000 -0.00176 -0.00015 -3.11018 D39 0.92893 0.00002 0.00000 -0.00535 -0.00511 0.92382 D40 -1.10005 -0.00001 0.00000 -0.02107 -0.02488 -1.12493 D41 1.12854 -0.00002 0.00000 -0.00294 -0.00225 1.12629 D42 -1.11568 0.00000 0.00000 -0.00653 -0.00720 -1.12289 D43 3.13852 -0.00004 0.00000 -0.02225 -0.02698 3.11155 D44 2.72993 -0.00007 0.00000 -0.00800 -0.00805 2.72188 D45 -1.55347 -0.00007 0.00000 -0.00827 -0.00828 -1.56174 D46 0.55424 -0.00008 0.00000 -0.00687 -0.00711 0.54713 D47 0.96032 0.00001 0.00000 0.00227 0.00211 0.96243 D48 2.96011 0.00001 0.00000 0.00200 0.00188 2.96199 D49 -1.21537 -0.00001 0.00000 0.00339 0.00305 -1.21232 D50 -0.83022 0.00003 0.00000 -0.00126 -0.00131 -0.83153 D51 1.16957 0.00003 0.00000 -0.00153 -0.00154 1.16803 D52 -3.00591 0.00002 0.00000 -0.00013 -0.00037 -3.00629 D53 -0.00012 0.00000 0.00000 0.00086 0.00086 0.00074 D54 1.77133 -0.00002 0.00000 -0.00122 -0.00099 1.77034 D55 -1.94038 0.00019 0.00000 0.03850 0.03623 -1.90415 D56 -1.77110 0.00002 0.00000 -0.00115 -0.00137 -1.77248 D57 0.00034 0.00000 0.00000 -0.00322 -0.00322 -0.00288 D58 2.57182 0.00021 0.00000 0.03649 0.03400 2.60582 D59 1.94006 -0.00019 0.00000 -0.03578 -0.03349 1.90657 D60 -2.57169 -0.00021 0.00000 -0.03785 -0.03533 -2.60702 D61 -0.00021 0.00000 0.00000 0.00187 0.00188 0.00167 D62 2.05959 0.00001 0.00000 0.21896 0.21559 2.27519 D63 -2.56658 -0.00009 0.00000 0.20774 0.20643 -2.36015 D64 0.07685 0.00007 0.00000 0.23372 0.23008 0.30693 D65 -2.05948 -0.00001 0.00000 -0.21993 -0.21652 -2.27600 D66 -0.07652 -0.00007 0.00000 -0.23665 -0.23298 -0.30950 D67 2.56640 0.00009 0.00000 -0.20600 -0.20461 2.36179 D68 -0.12283 -0.00014 0.00000 -0.37673 -0.37461 -0.49744 D69 -2.20331 -0.00014 0.00000 -0.36167 -0.35796 -2.56128 D70 1.96511 -0.00021 0.00000 -0.37137 -0.37414 1.59097 D71 0.12271 0.00015 0.00000 0.37783 0.37570 0.49841 D72 2.20316 0.00014 0.00000 0.36310 0.35940 2.56256 D73 -1.96523 0.00021 0.00000 0.37247 0.37523 -1.59000 D74 -0.00029 0.00000 0.00000 0.00213 0.00213 0.00184 D75 -2.09701 0.00003 0.00000 0.00087 0.00100 -2.09601 D76 2.16793 0.00002 0.00000 0.00037 0.00046 2.16839 D77 -2.16850 -0.00002 0.00000 0.00380 0.00371 -2.16480 D78 2.01796 0.00001 0.00000 0.00254 0.00258 2.02054 D79 -0.00028 0.00000 0.00000 0.00204 0.00204 0.00176 D80 2.09641 -0.00003 0.00000 0.00358 0.00345 2.09985 D81 -0.00032 0.00000 0.00000 0.00232 0.00232 0.00201 D82 -2.01856 -0.00001 0.00000 0.00182 0.00178 -2.01678 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684232 0.001800 NO RMS Displacement 0.100239 0.001200 NO Predicted change in Energy=-4.771559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822402 -0.704970 1.539246 2 6 0 1.121962 -1.365808 0.362505 3 6 0 1.124081 1.366578 0.363177 4 6 0 0.823155 0.705629 1.539275 5 1 0 0.372353 -1.244231 2.368614 6 1 0 0.373601 1.245245 2.368699 7 6 0 -0.725227 -0.691485 -0.820501 8 1 0 -0.415969 -1.348108 -1.622731 9 6 0 -0.726395 0.691447 -0.820615 10 1 0 -0.416230 1.349386 -1.621318 11 1 0 0.985304 2.445612 0.314950 12 1 0 0.983023 -2.444842 0.314458 13 8 0 -1.764351 -1.133403 -0.003618 14 8 0 -1.764370 1.132233 -0.002479 15 6 0 -2.608936 -0.000797 0.130652 16 1 0 -3.069743 -0.001038 1.120558 17 1 0 -3.385531 -0.000443 -0.659621 18 6 0 2.110928 0.779380 -0.624939 19 1 0 1.916976 1.172470 -1.632153 20 1 0 3.114475 1.140607 -0.360863 21 6 0 2.110808 -0.779488 -0.624339 22 1 0 3.113697 -1.140781 -0.357991 23 1 0 1.918559 -1.173219 -1.631614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382449 0.000000 3 C 2.401138 2.732388 0.000000 4 C 1.410599 2.401026 1.382250 0.000000 5 H 1.086829 2.145034 3.376862 2.166329 0.000000 6 H 2.166277 3.376753 2.144775 1.086844 2.489476 7 C 2.822011 2.294847 3.009429 3.149279 3.417699 8 H 3.456196 2.511316 3.699339 3.968822 4.069776 9 C 3.149238 3.008072 2.298137 2.823187 3.889124 10 H 3.967840 3.697819 2.512185 3.455407 4.823719 11 H 3.384022 3.814166 1.088990 2.133730 4.267105 12 H 2.133790 1.089002 3.814340 3.383962 2.456409 13 O 3.042249 2.918708 3.837641 3.529553 3.194569 14 O 3.527552 3.834624 2.920920 3.042085 3.979353 15 C 3.775457 3.979523 3.982361 3.776572 3.929718 16 H 3.977388 4.472989 4.475731 3.978612 3.866678 17 H 4.799800 4.819384 4.821978 4.800700 4.983865 18 C 2.923575 2.560260 1.514940 2.519449 4.009863 19 H 3.844560 3.324690 2.155853 3.387084 4.922645 20 H 3.502880 3.282604 2.130015 3.008302 4.544968 21 C 2.519255 1.515074 2.560160 2.923157 3.492274 22 H 3.006571 2.129967 3.281082 3.500775 3.867821 23 H 3.387502 2.155961 3.325802 3.845064 4.289245 6 7 8 9 10 6 H 0.000000 7 C 3.889646 0.000000 8 H 4.824978 1.081836 0.000000 9 C 3.418832 1.382933 2.213491 0.000000 10 H 4.068773 2.214033 2.697495 1.081763 0.000000 11 H 2.456206 3.749206 4.484472 2.701207 2.629665 12 H 4.267088 2.698242 2.629202 3.747907 4.483447 13 O 3.982046 1.393688 2.117961 2.252757 3.255553 14 O 3.194711 2.252760 3.255073 1.393209 2.117848 15 C 3.931539 2.220383 3.114274 2.219926 3.114539 16 H 3.868810 3.121087 4.047562 3.120732 4.047550 17 H 4.985332 2.753296 3.400307 2.752387 3.400537 18 C 3.492450 3.200854 3.450652 2.845422 2.775645 19 H 4.288836 3.333818 3.434535 2.806669 2.339929 20 H 3.869606 4.279152 4.500006 3.894279 3.754759 21 C 4.009452 2.844173 2.775737 3.201858 3.451375 22 H 4.542696 3.892701 3.755142 4.279882 4.500812 23 H 4.923248 2.807059 2.341087 3.336238 3.437279 11 12 13 14 15 11 H 0.000000 12 H 4.890454 0.000000 13 O 4.524537 3.060900 0.000000 14 O 3.063729 4.521514 2.265637 0.000000 15 C 4.351717 4.348483 1.419207 1.419427 0.000000 16 H 4.804010 4.800718 2.061571 2.061435 1.091906 17 H 5.102663 5.099822 2.083786 2.083976 1.107986 18 C 2.219629 3.542632 4.366070 3.940800 4.843213 19 H 2.506015 4.212660 4.639110 4.026136 4.996790 20 H 2.587108 4.225469 5.394598 4.891998 5.856776 21 C 3.542639 2.219604 3.940483 4.365592 4.842763 22 H 4.224348 2.586993 4.890908 5.393378 5.855498 23 H 4.213789 2.505882 4.026883 4.640384 4.997836 16 17 18 19 20 16 H 0.000000 17 H 1.807971 0.000000 18 C 5.522243 5.551612 0.000000 19 H 5.815660 5.517076 1.098461 0.000000 20 H 6.460845 6.606159 1.098785 1.746768 0.000000 21 C 5.521663 5.551387 1.558867 2.205311 2.182552 22 H 6.459106 6.605401 2.182618 2.899440 2.281390 23 H 5.816496 5.518474 2.205231 2.345690 2.898071 21 22 23 21 C 0.000000 22 H 1.098754 0.000000 23 H 1.098447 1.746860 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 -0.834561 0.703794 1.463543 2 6 0 -1.108400 1.365952 0.281289 3 6 0 -1.111761 -1.366433 0.279151 4 6 0 -0.835948 -0.706804 1.462127 5 1 0 -0.402244 1.242011 2.302960 6 1 0 -0.404611 -1.247463 2.300498 7 6 0 0.763547 0.691944 -0.862325 8 1 0 0.471940 1.349517 -1.670367 9 6 0 0.764096 -0.690987 -0.863813 10 1 0 0.470958 -1.347977 -1.671678 11 1 0 -0.972462 -2.445483 0.232832 12 1 0 -0.967973 2.444967 0.237339 13 8 0 1.785027 1.132554 -0.022796 14 8 0 1.784004 -1.133082 -0.023949 15 6 0 2.626013 -0.000583 0.128494 16 1 0 3.065385 -0.001552 1.128099 17 1 0 3.419456 -0.000512 -0.644863 18 6 0 -2.076825 -0.777779 -0.729404 19 1 0 -1.861393 -1.169951 -1.732602 20 1 0 -3.085991 -1.138798 -0.487377 21 6 0 -2.076017 0.781087 -0.727224 22 1 0 -3.084249 1.142585 -0.482180 23 1 0 -1.861933 1.175737 -1.729723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696263 0.9967793 0.9246157 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 649.6402627514 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000561 0.000906 0.000223 Ang= -0.12 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) = -500.489948466 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 0.000234142 -0.000157613 0.000311713 2 6 -0.000020100 -0.000213172 -0.000202815 3 6 -0.000083452 0.000238658 -0.000272164 4 6 0.000249863 0.000138181 0.000383338 5 1 -0.000142117 0.000010230 -0.000041852 6 1 -0.000133142 -0.000008703 -0.000039564 7 6 0.002475256 -0.001536805 -0.000576320 8 1 -0.000031182 -0.000023816 -0.000042426 9 6 0.002724356 0.001529997 -0.000510450 10 1 -0.000054430 0.000012980 -0.000067273 11 1 0.000129260 -0.000015233 -0.000080365 12 1 0.000102597 0.000021308 -0.000094878 13 8 -0.004580248 -0.001910341 -0.001655784 14 8 -0.004771258 0.001887184 -0.001668984 15 6 0.001612847 0.000039600 0.003248077 16 1 0.000702732 -0.000018945 0.000668071 17 1 0.002254489 0.000014091 0.000284148 18 6 -0.000170342 -0.000444331 0.000001086 19 1 -0.000030443 -0.000121502 0.000093649 20 1 -0.000110636 -0.000011302 0.000084809 21 6 -0.000227080 0.000435805 -0.000000153 22 1 -0.000104282 0.000012841 0.000087347 23 1 -0.000026827 0.000120889 0.000090790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004771258 RMS 0.001178695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407721 RMS 0.000552212 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00021 0.00190 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25517 0.25889 0.28338 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31779 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36063 0.36918 0.38790 0.39041 Eigenvalues --- 0.41434 0.41518 0.43835 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56195 -0.56176 0.17496 -0.17489 0.15536 D67 R13 D33 D3 D20 1 -0.15522 0.12354 -0.11777 0.11776 -0.11201 RFO step: Lambda0=9.540082706D-06 Lambda=-1.68623566D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528473 RMS(Int)= 0.00370106 Iteration 2 RMS(Cart)= 0.00444878 RMS(Int)= 0.00122832 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00122831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61245 0.00040 0.00000 0.00071 0.00054 2.61299 R2 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R3 2.05381 0.00002 0.00000 0.00048 0.00048 2.05429 R4 4.33663 -0.00021 0.00000 0.01524 0.01513 4.35177 R5 2.05792 -0.00003 0.00000 -0.00021 -0.00021 2.05771 R6 2.86307 -0.00021 0.00000 -0.00131 -0.00102 2.86206 R7 2.61207 0.00045 0.00000 0.00106 0.00089 2.61297 R8 4.34285 -0.00020 0.00000 0.01029 0.01018 4.35303 R9 2.05789 -0.00003 0.00000 -0.00018 -0.00018 2.05771 R10 2.86282 -0.00019 0.00000 -0.00107 -0.00078 2.86204 R11 2.05384 0.00002 0.00000 0.00045 0.00045 2.05429 R12 2.04437 0.00004 0.00000 -0.00086 -0.00086 2.04351 R13 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R14 2.63369 0.00230 0.00000 0.00048 0.00056 2.63425 R15 2.04424 0.00004 0.00000 -0.00075 -0.00075 2.04349 R16 2.63278 0.00241 0.00000 0.00140 0.00144 2.63423 R17 2.68191 -0.00041 0.00000 0.00307 0.00293 2.68484 R18 2.68233 -0.00047 0.00000 0.00260 0.00244 2.68476 R19 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R20 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R21 2.07579 -0.00012 0.00000 -0.00033 -0.00033 2.07546 R22 2.07640 -0.00008 0.00000 -0.00011 -0.00011 2.07629 R23 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R24 2.07634 -0.00008 0.00000 -0.00005 -0.00005 2.07629 R25 2.07576 -0.00012 0.00000 -0.00033 -0.00033 2.07544 A1 2.06908 0.00002 0.00000 -0.00023 -0.00002 2.06906 A2 2.09683 -0.00002 0.00000 -0.00012 -0.00022 2.09661 A3 2.09022 0.00000 0.00000 0.00001 -0.00013 2.09010 A4 1.69503 0.00019 0.00000 0.00374 0.00402 1.69905 A5 2.07551 0.00012 0.00000 0.00233 0.00209 2.07760 A6 2.10699 -0.00025 0.00000 -0.00113 -0.00123 2.10576 A7 1.73728 -0.00007 0.00000 -0.00136 -0.00128 1.73600 A8 1.64673 -0.00013 0.00000 -0.00307 -0.00348 1.64325 A9 2.02415 0.00012 0.00000 -0.00102 -0.00066 2.02348 A10 1.69362 0.00019 0.00000 0.00483 0.00511 1.69873 A11 2.07571 0.00012 0.00000 0.00216 0.00192 2.07763 A12 2.10766 -0.00026 0.00000 -0.00153 -0.00163 2.10603 A13 1.73723 -0.00005 0.00000 -0.00114 -0.00105 1.73617 A14 1.64554 -0.00013 0.00000 -0.00239 -0.00281 1.64273 A15 2.02438 0.00012 0.00000 -0.00128 -0.00092 2.02346 A16 2.06948 0.00000 0.00000 -0.00055 -0.00035 2.06913 A17 2.09012 0.00001 0.00000 0.00012 -0.00002 2.09010 A18 2.09667 -0.00001 0.00000 -0.00003 -0.00012 2.09655 A19 1.54461 0.00030 0.00000 0.00173 0.00151 1.54613 A20 1.86980 -0.00012 0.00000 -0.00153 -0.00145 1.86834 A21 1.77708 0.00023 0.00000 0.00900 0.01039 1.78747 A22 2.22324 -0.00022 0.00000 -0.00286 -0.00235 2.22089 A23 2.04353 0.00008 0.00000 -0.01343 -0.01224 2.03129 A24 1.89284 -0.00007 0.00000 0.01092 0.00871 1.90154 A25 1.86821 -0.00011 0.00000 -0.00021 -0.00012 1.86809 A26 1.54252 0.00031 0.00000 0.00336 0.00315 1.54568 A27 1.77671 0.00026 0.00000 0.00971 0.01108 1.78779 A28 2.22437 -0.00022 0.00000 -0.00377 -0.00327 2.22110 A29 1.89332 -0.00010 0.00000 0.01045 0.00820 1.90152 A30 2.04412 0.00009 0.00000 -0.01395 -0.01277 2.03135 A31 1.81946 -0.00055 0.00000 0.03725 0.02894 1.84840 A32 1.81917 -0.00056 0.00000 0.03764 0.02927 1.84843 A33 1.84841 0.00236 0.00000 0.03149 0.02480 1.87321 A34 1.91425 -0.00014 0.00000 -0.00136 0.00024 1.91450 A35 1.92825 -0.00163 0.00000 -0.01552 -0.01387 1.91439 A36 1.91379 -0.00012 0.00000 -0.00081 0.00079 1.91459 A37 1.92825 -0.00164 0.00000 -0.01559 -0.01394 1.91431 A38 1.92925 0.00119 0.00000 0.00283 0.00267 1.93192 A39 1.92233 -0.00004 0.00000 0.00045 0.00048 1.92282 A40 1.88679 -0.00014 0.00000 -0.00119 -0.00116 1.88563 A41 1.96850 0.00025 0.00000 0.00113 0.00103 1.96953 A42 1.83795 0.00008 0.00000 0.00030 0.00028 1.83823 A43 1.93713 -0.00009 0.00000 -0.00058 -0.00049 1.93664 A44 1.90575 -0.00007 0.00000 -0.00020 -0.00023 1.90553 A45 1.96849 0.00026 0.00000 0.00116 0.00106 1.96955 A46 1.88660 -0.00015 0.00000 -0.00116 -0.00113 1.88548 A47 1.92234 -0.00004 0.00000 0.00056 0.00059 1.92292 A48 1.90587 -0.00008 0.00000 -0.00032 -0.00035 1.90552 A49 1.93703 -0.00010 0.00000 -0.00051 -0.00043 1.93661 A50 1.83814 0.00009 0.00000 0.00018 0.00016 1.83831 D1 -1.15430 -0.00002 0.00000 0.00159 0.00195 -1.15235 D2 -2.98789 -0.00009 0.00000 0.00027 0.00043 -2.98746 D3 0.58038 -0.00011 0.00000 0.00003 0.00005 0.58042 D4 1.73898 -0.00003 0.00000 0.00006 0.00029 1.73927 D5 -0.09460 -0.00010 0.00000 -0.00126 -0.00124 -0.09584 D6 -2.80953 -0.00011 0.00000 -0.00151 -0.00162 -2.81114 D7 -0.00065 0.00001 0.00000 0.00070 0.00070 0.00005 D8 2.89419 -0.00001 0.00000 -0.00138 -0.00151 2.89268 D9 -2.89490 0.00002 0.00000 0.00225 0.00237 -2.89253 D10 -0.00006 0.00000 0.00000 0.00017 0.00016 0.00011 D11 -3.03696 -0.00019 0.00000 -0.00358 -0.00348 -3.04044 D12 0.99713 -0.00005 0.00000 -0.00084 -0.00122 0.99591 D13 -0.98832 -0.00003 0.00000 -0.01625 -0.01485 -1.00317 D14 -0.92501 -0.00003 0.00000 -0.00047 -0.00052 -0.92553 D15 3.10909 0.00011 0.00000 0.00227 0.00174 3.11082 D16 1.12363 0.00013 0.00000 -0.01313 -0.01189 1.11174 D17 1.12175 0.00006 0.00000 -0.00245 -0.00221 1.11954 D18 -1.12735 0.00020 0.00000 0.00029 0.00005 -1.12730 D19 -3.11280 0.00022 0.00000 -0.01512 -0.01358 -3.12638 D20 -0.55037 0.00003 0.00000 -0.00035 -0.00027 -0.55065 D21 1.55851 0.00000 0.00000 -0.00082 -0.00082 1.55769 D22 -2.72499 0.00000 0.00000 -0.00095 -0.00094 -2.72593 D23 1.21136 0.00013 0.00000 0.00194 0.00207 1.21343 D24 -2.96294 0.00010 0.00000 0.00147 0.00152 -2.96142 D25 -0.96326 0.00009 0.00000 0.00134 0.00140 -0.96186 D26 3.00595 0.00001 0.00000 -0.00137 -0.00129 3.00466 D27 -1.16835 -0.00002 0.00000 -0.00184 -0.00184 -1.17019 D28 0.83134 -0.00002 0.00000 -0.00198 -0.00196 0.82938 D29 1.15406 0.00000 0.00000 -0.00160 -0.00197 1.15209 D30 -1.73983 0.00002 0.00000 0.00047 0.00023 -1.73960 D31 2.98678 0.00009 0.00000 0.00059 0.00043 2.98722 D32 0.09289 0.00011 0.00000 0.00266 0.00263 0.09553 D33 -0.57847 0.00009 0.00000 -0.00144 -0.00146 -0.57993 D34 2.81082 0.00011 0.00000 0.00063 0.00074 2.81157 D35 -0.99841 0.00006 0.00000 0.00152 0.00190 -0.99651 D36 3.03559 0.00020 0.00000 0.00434 0.00425 3.03984 D37 0.98684 0.00002 0.00000 0.01715 0.01575 1.00259 D38 -3.11018 -0.00011 0.00000 -0.00176 -0.00122 -3.11141 D39 0.92382 0.00003 0.00000 0.00106 0.00112 0.92494 D40 -1.12493 -0.00015 0.00000 0.01387 0.01262 -1.11231 D41 1.12629 -0.00020 0.00000 0.00029 0.00053 1.12682 D42 -1.12289 -0.00006 0.00000 0.00312 0.00287 -1.12001 D43 3.11155 -0.00024 0.00000 0.01593 0.01438 3.12592 D44 2.72188 0.00000 0.00000 0.00228 0.00227 2.72415 D45 -1.56174 0.00000 0.00000 0.00222 0.00222 -1.55952 D46 0.54713 -0.00003 0.00000 0.00187 0.00179 0.54892 D47 0.96243 -0.00009 0.00000 -0.00164 -0.00170 0.96073 D48 2.96199 -0.00009 0.00000 -0.00171 -0.00175 2.96024 D49 -1.21232 -0.00012 0.00000 -0.00206 -0.00218 -1.21451 D50 -0.83153 0.00001 0.00000 0.00112 0.00110 -0.83043 D51 1.16803 0.00001 0.00000 0.00105 0.00105 1.16908 D52 -3.00629 -0.00002 0.00000 0.00070 0.00062 -3.00566 D53 0.00074 0.00000 0.00000 -0.00038 -0.00038 0.00036 D54 1.77034 0.00022 0.00000 0.00219 0.00222 1.77257 D55 -1.90415 -0.00021 0.00000 -0.01599 -0.01668 -1.92083 D56 -1.77248 -0.00020 0.00000 -0.00006 -0.00009 -1.77256 D57 -0.00288 0.00002 0.00000 0.00251 0.00252 -0.00036 D58 2.60582 -0.00041 0.00000 -0.01566 -0.01638 2.58943 D59 1.90657 0.00018 0.00000 0.01403 0.01474 1.92130 D60 -2.60702 0.00040 0.00000 0.01661 0.01734 -2.58968 D61 0.00167 -0.00003 0.00000 -0.00157 -0.00156 0.00012 D62 2.27519 -0.00137 0.00000 -0.11770 -0.11854 2.15665 D63 -2.36015 -0.00089 0.00000 -0.11430 -0.11450 -2.47465 D64 0.30693 -0.00132 0.00000 -0.12404 -0.12495 0.18198 D65 -2.27600 0.00139 0.00000 0.11844 0.11930 -2.15670 D66 -0.30950 0.00136 0.00000 0.12640 0.12733 -0.18217 D67 2.36179 0.00088 0.00000 0.11290 0.11314 2.47493 D68 -0.49744 0.00141 0.00000 0.20397 0.20426 -0.29318 D69 -2.56128 0.00030 0.00000 0.18802 0.18902 -2.37226 D70 1.59097 -0.00004 0.00000 0.19557 0.19454 1.78551 D71 0.49841 -0.00143 0.00000 -0.20486 -0.20516 0.29325 D72 2.56256 -0.00033 0.00000 -0.18929 -0.19028 2.37227 D73 -1.59000 0.00001 0.00000 -0.19651 -0.19548 -1.78548 D74 0.00184 0.00000 0.00000 -0.00075 -0.00075 0.00109 D75 -2.09601 0.00007 0.00000 0.00019 0.00023 -2.09578 D76 2.16839 0.00006 0.00000 0.00045 0.00049 2.16888 D77 -2.16480 -0.00006 0.00000 -0.00175 -0.00178 -2.16658 D78 2.02054 0.00001 0.00000 -0.00081 -0.00079 2.01974 D79 0.00176 0.00000 0.00000 -0.00054 -0.00054 0.00122 D80 2.09985 -0.00007 0.00000 -0.00166 -0.00171 2.09815 D81 0.00201 0.00000 0.00000 -0.00072 -0.00072 0.00128 D82 -2.01678 -0.00001 0.00000 -0.00045 -0.00047 -2.01725 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360922 0.001800 NO RMS Displacement 0.055208 0.001200 NO Predicted change in Energy=-1.109054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786691 -0.705841 1.529978 2 6 0 1.108751 -1.366679 0.358856 3 6 0 1.109447 1.366845 0.359047 4 6 0 0.787087 0.705978 1.530056 5 1 0 0.319617 -1.245245 2.350120 6 1 0 0.320405 1.245557 2.350306 7 6 0 -0.716845 -0.691637 -0.871858 8 1 0 -0.388605 -1.345992 -1.667762 9 6 0 -0.717055 0.691957 -0.871657 10 1 0 -0.388783 1.346814 -1.667117 11 1 0 0.972501 2.445796 0.306136 12 1 0 0.971429 -2.445577 0.305856 13 8 0 -1.784101 -1.144608 -0.097924 14 8 0 -1.784358 1.144346 -0.097467 15 6 0 -2.580850 -0.000250 0.174442 16 1 0 -2.878751 -0.000542 1.226905 17 1 0 -3.468352 -0.000165 -0.482157 18 6 0 2.115700 0.778637 -0.608040 19 1 0 1.943324 1.171175 -1.619193 20 1 0 3.113315 1.139812 -0.322528 21 6 0 2.115903 -0.778825 -0.607524 22 1 0 3.113249 -1.139541 -0.320493 23 1 0 1.944857 -1.172040 -1.618629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382735 0.000000 3 C 2.402348 2.733524 0.000000 4 C 1.411819 2.402307 1.382723 0.000000 5 H 1.087082 2.145369 3.378049 2.167557 0.000000 6 H 2.167560 3.378038 2.145323 1.087083 2.490802 7 C 2.833662 2.302855 3.014601 3.159799 3.429559 8 H 3.466505 2.519858 3.702918 3.977294 4.081066 9 C 3.159579 3.014251 2.303522 2.833878 3.899652 10 H 3.977002 3.702732 2.520007 3.466302 4.833093 11 H 3.386020 3.815273 1.088894 2.135258 4.269416 12 H 2.135248 1.088893 3.815290 3.385992 2.458591 13 O 3.074338 2.937101 3.858606 3.561741 3.229346 14 O 3.561188 3.857921 2.938029 3.074626 4.015910 15 C 3.698063 3.938819 3.939711 3.698574 3.833575 16 H 3.744966 4.303488 4.304492 3.745590 3.611157 17 H 4.759418 4.850210 4.851040 4.759874 4.890882 18 C 2.922510 2.559534 1.514527 2.518322 4.009080 19 H 3.844252 3.324138 2.155707 3.386896 4.922495 20 H 3.500199 3.281015 2.128750 3.005265 4.542718 21 C 2.518144 1.514536 2.559514 2.922266 3.491683 22 H 3.004198 2.128642 3.280086 3.498785 3.866228 23 H 3.387096 2.155784 3.324913 3.844684 4.289257 6 7 8 9 10 6 H 0.000000 7 C 3.900122 0.000000 8 H 4.833600 1.081381 0.000000 9 C 3.429845 1.383594 2.212442 0.000000 10 H 4.080795 2.212543 2.692807 1.081368 0.000000 11 H 2.458543 3.753005 4.486261 2.705133 2.637154 12 H 4.269435 2.704364 2.637033 3.752550 4.486093 13 O 4.016923 1.393984 2.110061 2.260580 3.258292 14 O 3.229839 2.260552 3.258180 1.393973 2.110076 15 C 3.834540 2.246614 3.163966 2.246599 3.164029 16 H 3.612394 3.091319 4.048476 3.091351 4.048539 17 H 4.891763 2.863702 3.563952 2.863631 3.564019 18 C 3.491835 3.202284 3.450885 2.846315 2.777932 19 H 4.289094 3.332429 3.431673 2.804652 2.339203 20 H 3.867244 4.280899 4.500258 3.895363 3.757055 21 C 4.008827 2.846390 2.778190 3.202907 3.451743 22 H 4.541127 3.895413 3.757757 4.281284 4.501065 23 H 4.923014 2.805907 2.340453 3.334401 3.434073 11 12 13 14 15 11 H 0.000000 12 H 4.891373 0.000000 13 O 4.544571 3.073842 0.000000 14 O 3.075213 4.543630 2.288954 0.000000 15 C 4.315876 4.314578 1.420756 1.420716 0.000000 16 H 4.654517 4.653000 2.064538 2.064565 1.093811 17 H 5.130819 5.129586 2.072218 2.072131 1.103984 18 C 2.218567 3.541203 4.378075 3.950301 4.824576 19 H 2.504805 4.210853 4.644439 4.026410 5.005749 20 H 2.585324 4.223453 5.408670 4.902843 5.828400 21 C 3.541232 2.218591 3.950129 4.378444 4.824639 22 H 4.222571 2.585621 4.902408 5.408551 5.828011 23 H 4.211761 2.504616 4.027211 4.646140 5.007018 16 17 18 19 20 16 H 0.000000 17 H 1.807905 0.000000 18 C 5.377610 5.639505 0.000000 19 H 5.720630 5.652533 1.098285 0.000000 20 H 6.293331 6.681570 1.098727 1.746770 0.000000 21 C 5.377492 5.639675 1.557462 2.203578 2.181105 22 H 6.292521 6.681451 2.181099 2.897370 2.279354 23 H 5.721597 5.653998 2.203547 2.343215 2.896520 21 22 23 21 C 0.000000 22 H 1.098728 0.000000 23 H 1.098274 1.746812 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 -0.817022 0.705616 1.467200 2 6 0 -1.104397 1.366708 0.287230 3 6 0 -1.105337 -1.366815 0.286870 4 6 0 -0.817544 -0.706202 1.466992 5 1 0 -0.374256 1.244820 2.300845 6 1 0 -0.375266 -1.245982 2.300525 7 6 0 0.756592 0.691732 -0.889320 8 1 0 0.451989 1.346270 -1.694418 9 6 0 0.756674 -0.691862 -0.889381 10 1 0 0.451914 -1.346537 -1.694290 11 1 0 -0.966986 -2.445769 0.237805 12 1 0 -0.965479 2.445603 0.238506 13 8 0 1.800633 1.144456 -0.084205 14 8 0 1.800676 -1.144498 -0.084184 15 6 0 2.588916 -0.000028 0.211285 16 1 0 2.855694 0.000035 1.272064 17 1 0 3.495369 -0.000070 -0.418893 18 6 0 -2.082623 -0.778330 -0.709317 19 1 0 -1.880578 -1.170689 -1.715031 20 1 0 -3.088244 -1.139466 -0.453377 21 6 0 -2.082704 0.779132 -0.708505 22 1 0 -3.088039 1.139886 -0.450898 23 1 0 -1.881923 1.172525 -1.714057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521468 0.9973240 0.9260070 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 648.8383558376 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000405 -0.001341 -0.000157 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577257 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064066 0.000088250 -0.000106345 2 6 -0.000029577 0.000085007 0.000105444 3 6 -0.000044117 -0.000090334 0.000102705 4 6 -0.000054822 -0.000085303 -0.000115436 5 1 0.000011762 0.000005752 0.000011773 6 1 0.000012359 -0.000005556 0.000012557 7 6 -0.000863382 0.000322584 0.000316920 8 1 0.000076494 -0.000009513 0.000057019 9 6 -0.000891584 -0.000324235 0.000332220 10 1 0.000070090 0.000008114 0.000052754 11 1 -0.000030220 0.000007194 0.000046791 12 1 -0.000031242 -0.000007408 0.000044066 13 8 0.000913042 0.000146844 0.000150289 14 8 0.000952644 -0.000122231 0.000151528 15 6 0.000267648 -0.000019866 -0.001211736 16 1 0.000220847 0.000005248 -0.000127863 17 1 -0.000594325 -0.000005229 0.000268137 18 6 0.000032878 0.000070518 -0.000003885 19 1 -0.000000444 0.000018742 -0.000018457 20 1 0.000008183 0.000006256 -0.000020560 21 6 0.000034075 -0.000069344 -0.000004397 22 1 0.000008476 -0.000006371 -0.000025198 23 1 -0.000004718 -0.000019118 -0.000018326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211736 RMS 0.000293390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912916 RMS 0.000148132 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00190 0.00410 0.00434 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25783 0.25890 0.28657 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39082 Eigenvalues --- 0.41527 0.41590 0.43838 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56197 0.56177 0.17448 -0.17447 -0.15638 D67 R13 D3 D33 D20 1 0.15631 -0.12391 -0.11768 0.11764 0.11198 RFO step: Lambda0=5.403511711D-07 Lambda=-1.91513663D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178791 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61299 -0.00010 0.00000 -0.00001 -0.00001 2.61298 R2 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R3 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R4 4.35177 -0.00004 0.00000 -0.00085 -0.00085 4.35091 R5 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R6 2.86206 0.00002 0.00000 0.00013 0.00013 2.86218 R7 2.61297 -0.00010 0.00000 0.00021 0.00021 2.61318 R8 4.35303 -0.00004 0.00000 -0.00552 -0.00552 4.34751 R9 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R10 2.86204 0.00002 0.00000 0.00030 0.00030 2.86234 R11 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R12 2.04351 -0.00001 0.00000 -0.00003 -0.00003 2.04348 R13 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R14 2.63425 -0.00090 0.00000 -0.00296 -0.00296 2.63129 R15 2.04349 -0.00001 0.00000 0.00007 0.00007 2.04356 R16 2.63423 -0.00091 0.00000 -0.00245 -0.00245 2.63177 R17 2.68484 -0.00016 0.00000 -0.00024 -0.00024 2.68460 R18 2.68476 -0.00013 0.00000 -0.00035 -0.00035 2.68442 R19 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R20 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R21 2.07546 0.00002 0.00000 0.00007 0.00007 2.07553 R22 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 R23 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07630 R25 2.07544 0.00002 0.00000 0.00012 0.00012 2.07556 A1 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A2 2.09661 0.00001 0.00000 0.00011 0.00011 2.09672 A3 2.09010 -0.00001 0.00000 0.00017 0.00017 2.09027 A4 1.69905 -0.00006 0.00000 -0.00040 -0.00040 1.69865 A5 2.07760 -0.00002 0.00000 -0.00049 -0.00049 2.07711 A6 2.10576 0.00005 0.00000 0.00043 0.00043 2.10619 A7 1.73600 0.00001 0.00000 -0.00002 -0.00002 1.73598 A8 1.64325 0.00004 0.00000 0.00003 0.00003 1.64329 A9 2.02348 -0.00002 0.00000 0.00023 0.00023 2.02371 A10 1.69873 -0.00006 0.00000 0.00076 0.00076 1.69949 A11 2.07763 -0.00002 0.00000 -0.00061 -0.00061 2.07702 A12 2.10603 0.00005 0.00000 -0.00036 -0.00037 2.10566 A13 1.73617 0.00001 0.00000 -0.00021 -0.00021 1.73596 A14 1.64273 0.00004 0.00000 0.00141 0.00141 1.64414 A15 2.02346 -0.00002 0.00000 0.00017 0.00017 2.02363 A16 2.06913 0.00001 0.00000 -0.00034 -0.00034 2.06879 A17 2.09010 -0.00001 0.00000 0.00023 0.00023 2.09033 A18 2.09655 0.00001 0.00000 0.00028 0.00028 2.09683 A19 1.54613 0.00000 0.00000 -0.00138 -0.00138 1.54475 A20 1.86834 0.00001 0.00000 -0.00046 -0.00046 1.86788 A21 1.78747 -0.00023 0.00000 -0.00127 -0.00127 1.78620 A22 2.22089 0.00001 0.00000 0.00022 0.00022 2.22111 A23 2.03129 -0.00004 0.00000 0.00102 0.00101 2.03231 A24 1.90154 0.00013 0.00000 0.00044 0.00044 1.90199 A25 1.86809 0.00001 0.00000 0.00065 0.00065 1.86875 A26 1.54568 0.00000 0.00000 0.00033 0.00033 1.54600 A27 1.78779 -0.00024 0.00000 -0.00151 -0.00151 1.78628 A28 2.22110 0.00001 0.00000 -0.00065 -0.00065 2.22045 A29 1.90152 0.00014 0.00000 0.00023 0.00023 1.90175 A30 2.03135 -0.00005 0.00000 0.00062 0.00062 2.03196 A31 1.84840 -0.00020 0.00000 -0.00076 -0.00076 1.84764 A32 1.84843 -0.00020 0.00000 -0.00071 -0.00071 1.84773 A33 1.87321 0.00001 0.00000 0.00000 0.00000 1.87321 A34 1.91450 -0.00026 0.00000 -0.00259 -0.00259 1.91191 A35 1.91439 0.00036 0.00000 0.00366 0.00365 1.91804 A36 1.91459 -0.00027 0.00000 -0.00244 -0.00244 1.91215 A37 1.91431 0.00037 0.00000 0.00372 0.00372 1.91803 A38 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 A39 1.92282 0.00001 0.00000 0.00003 0.00003 1.92284 A40 1.88563 0.00003 0.00000 0.00019 0.00019 1.88582 A41 1.96953 -0.00005 0.00000 -0.00036 -0.00036 1.96917 A42 1.83823 -0.00002 0.00000 0.00008 0.00007 1.83831 A43 1.93664 0.00002 0.00000 0.00005 0.00005 1.93669 A44 1.90553 0.00001 0.00000 0.00005 0.00005 1.90558 A45 1.96955 -0.00005 0.00000 -0.00040 -0.00040 1.96915 A46 1.88548 0.00003 0.00000 0.00057 0.00057 1.88604 A47 1.92292 0.00001 0.00000 -0.00015 -0.00015 1.92278 A48 1.90552 0.00001 0.00000 0.00000 0.00001 1.90553 A49 1.93661 0.00002 0.00000 0.00015 0.00015 1.93676 A50 1.83831 -0.00002 0.00000 -0.00014 -0.00014 1.83816 D1 -1.15235 -0.00002 0.00000 0.00040 0.00040 -1.15195 D2 -2.98746 0.00001 0.00000 0.00080 0.00080 -2.98666 D3 0.58042 0.00000 0.00000 0.00029 0.00029 0.58071 D4 1.73927 -0.00002 0.00000 0.00152 0.00152 1.74079 D5 -0.09584 0.00002 0.00000 0.00192 0.00192 -0.09392 D6 -2.81114 0.00001 0.00000 0.00141 0.00141 -2.80973 D7 0.00005 0.00000 0.00000 0.00020 0.00020 0.00025 D8 2.89268 0.00001 0.00000 0.00101 0.00101 2.89369 D9 -2.89253 -0.00001 0.00000 -0.00091 -0.00091 -2.89344 D10 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00001 D11 -3.04044 0.00003 0.00000 0.00057 0.00057 -3.03987 D12 0.99591 0.00002 0.00000 0.00095 0.00095 0.99686 D13 -1.00317 -0.00003 0.00000 0.00119 0.00119 -1.00198 D14 -0.92553 -0.00001 0.00000 -0.00005 -0.00005 -0.92558 D15 3.11082 -0.00002 0.00000 0.00032 0.00032 3.11115 D16 1.11174 -0.00007 0.00000 0.00056 0.00056 1.11230 D17 1.11954 -0.00002 0.00000 0.00019 0.00019 1.11973 D18 -1.12730 -0.00004 0.00000 0.00056 0.00056 -1.12673 D19 -3.12638 -0.00008 0.00000 0.00080 0.00080 -3.12557 D20 -0.55065 0.00002 0.00000 0.00121 0.00121 -0.54943 D21 1.55769 0.00002 0.00000 0.00135 0.00135 1.55904 D22 -2.72593 0.00002 0.00000 0.00142 0.00142 -2.72451 D23 1.21343 -0.00002 0.00000 0.00085 0.00085 1.21427 D24 -2.96142 -0.00002 0.00000 0.00099 0.00099 -2.96044 D25 -0.96186 -0.00002 0.00000 0.00105 0.00105 -0.96080 D26 3.00466 0.00000 0.00000 0.00088 0.00088 3.00554 D27 -1.17019 0.00001 0.00000 0.00102 0.00102 -1.16917 D28 0.82938 0.00001 0.00000 0.00109 0.00109 0.83047 D29 1.15209 0.00003 0.00000 0.00008 0.00008 1.15217 D30 -1.73960 0.00002 0.00000 -0.00073 -0.00073 -1.74033 D31 2.98722 -0.00001 0.00000 0.00012 0.00012 2.98734 D32 0.09553 -0.00002 0.00000 -0.00068 -0.00068 0.09485 D33 -0.57993 0.00000 0.00000 -0.00198 -0.00198 -0.58191 D34 2.81157 -0.00001 0.00000 -0.00279 -0.00279 2.80878 D35 -0.99651 -0.00002 0.00000 0.00077 0.00077 -0.99574 D36 3.03984 -0.00003 0.00000 0.00120 0.00120 3.04104 D37 1.00259 0.00004 0.00000 0.00061 0.00061 1.00320 D38 -3.11141 0.00002 0.00000 0.00125 0.00125 -3.11016 D39 0.92494 0.00001 0.00000 0.00168 0.00168 0.92662 D40 -1.11231 0.00008 0.00000 0.00109 0.00109 -1.11121 D41 1.12682 0.00003 0.00000 0.00079 0.00079 1.12762 D42 -1.12001 0.00002 0.00000 0.00123 0.00122 -1.11879 D43 3.12592 0.00009 0.00000 0.00064 0.00064 3.12657 D44 2.72415 -0.00002 0.00000 0.00309 0.00309 2.72724 D45 -1.55952 -0.00002 0.00000 0.00329 0.00329 -1.55623 D46 0.54892 -0.00001 0.00000 0.00326 0.00326 0.55218 D47 0.96073 0.00002 0.00000 0.00139 0.00139 0.96212 D48 2.96024 0.00002 0.00000 0.00160 0.00160 2.96183 D49 -1.21451 0.00002 0.00000 0.00156 0.00157 -1.21294 D50 -0.83043 -0.00001 0.00000 0.00087 0.00087 -0.82956 D51 1.16908 -0.00001 0.00000 0.00107 0.00107 1.17016 D52 -3.00566 0.00000 0.00000 0.00104 0.00104 -3.00462 D53 0.00036 0.00000 0.00000 -0.00101 -0.00101 -0.00065 D54 1.77257 0.00002 0.00000 -0.00033 -0.00033 1.77224 D55 -1.92083 0.00021 0.00000 0.00031 0.00031 -1.92052 D56 -1.77256 -0.00001 0.00000 0.00113 0.00113 -1.77143 D57 -0.00036 0.00000 0.00000 0.00181 0.00181 0.00145 D58 2.58943 0.00019 0.00000 0.00245 0.00245 2.59188 D59 1.92130 -0.00020 0.00000 -0.00249 -0.00249 1.91882 D60 -2.58968 -0.00019 0.00000 -0.00181 -0.00181 -2.59148 D61 0.00012 0.00000 0.00000 -0.00117 -0.00117 -0.00105 D62 2.15665 0.00015 0.00000 0.00134 0.00134 2.15798 D63 -2.47465 0.00001 0.00000 -0.00064 -0.00064 -2.47529 D64 0.18198 0.00019 0.00000 0.00228 0.00228 0.18426 D65 -2.15670 -0.00015 0.00000 -0.00056 -0.00056 -2.15726 D66 -0.18217 -0.00020 0.00000 -0.00044 -0.00045 -0.18262 D67 2.47493 -0.00002 0.00000 -0.00032 -0.00032 2.47461 D68 -0.29318 -0.00031 0.00000 -0.00255 -0.00255 -0.29573 D69 -2.37226 0.00016 0.00000 0.00181 0.00181 -2.37044 D70 1.78551 0.00034 0.00000 0.00395 0.00395 1.78947 D71 0.29325 0.00031 0.00000 0.00185 0.00185 0.29510 D72 2.37227 -0.00015 0.00000 -0.00261 -0.00261 2.36967 D73 -1.78548 -0.00033 0.00000 -0.00461 -0.00461 -1.79010 D74 0.00109 0.00000 0.00000 -0.00273 -0.00273 -0.00164 D75 -2.09578 -0.00001 0.00000 -0.00319 -0.00319 -2.09897 D76 2.16888 -0.00001 0.00000 -0.00311 -0.00311 2.16577 D77 -2.16658 0.00001 0.00000 -0.00254 -0.00254 -2.16911 D78 2.01974 0.00000 0.00000 -0.00300 -0.00300 2.01675 D79 0.00122 0.00000 0.00000 -0.00291 -0.00291 -0.00170 D80 2.09815 0.00001 0.00000 -0.00269 -0.00269 2.09546 D81 0.00128 0.00000 0.00000 -0.00315 -0.00315 -0.00187 D82 -2.01725 0.00000 0.00000 -0.00307 -0.00307 -2.02031 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011216 0.001800 NO RMS Displacement 0.001788 0.001200 NO Predicted change in Energy=-9.305503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785514 -0.705870 1.529491 2 6 0 1.108269 -1.366567 0.358486 3 6 0 1.106884 1.366171 0.358019 4 6 0 0.784914 0.705566 1.529412 5 1 0 0.319613 -1.245680 2.350049 6 1 0 0.318580 1.245125 2.349880 7 6 0 -0.717066 -0.691856 -0.871954 8 1 0 -0.387774 -1.346820 -1.666900 9 6 0 -0.716395 0.691527 -0.872136 10 1 0 -0.387447 1.345420 -1.668160 11 1 0 0.969154 2.445066 0.305298 12 1 0 0.970832 -2.445496 0.305787 13 8 0 -1.781936 -1.144010 -0.097075 14 8 0 -1.781922 1.144692 -0.098291 15 6 0 -2.578797 0.000549 0.173446 16 1 0 -2.872816 0.000972 1.226761 17 1 0 -3.470556 0.000228 -0.478201 18 6 0 2.115566 0.778911 -0.607356 19 1 0 1.945487 1.172314 -1.618602 20 1 0 3.112561 1.139702 -0.319247 21 6 0 2.115425 -0.778738 -0.608010 22 1 0 3.112924 -1.139896 -0.322058 23 1 0 1.943559 -1.171335 -1.619286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382731 0.000000 3 C 2.401871 2.732739 0.000000 4 C 1.411436 2.401950 1.382833 0.000000 5 H 1.087093 2.145440 3.377831 2.167328 0.000000 6 H 2.167359 3.377898 2.145597 1.087087 2.490805 7 C 2.832823 2.302405 3.012491 3.158369 3.429684 8 H 3.464727 2.518079 3.700624 3.975412 4.080012 9 C 3.158522 3.013234 2.300602 2.832236 3.899815 10 H 3.976003 3.701261 2.517708 3.465301 4.833191 11 H 3.385376 3.814542 1.088927 2.135008 4.269018 12 H 2.134969 1.088923 3.814452 3.385412 2.458180 13 O 3.070746 2.934340 3.854011 3.557403 3.227268 14 O 3.558930 3.855940 2.932998 3.070977 4.015557 15 C 3.695467 3.936712 3.934874 3.694624 3.832945 16 H 3.738268 4.298035 4.296103 3.737251 3.606594 17 H 4.758522 4.851166 4.849538 4.757840 4.890467 18 C 2.922282 2.559409 1.514683 2.518292 4.008823 19 H 3.844945 3.325015 2.155891 3.387444 4.923449 20 H 3.498445 3.279923 2.129018 3.003990 4.540456 21 C 2.518509 1.514602 2.559493 2.922669 3.491860 22 H 3.005570 2.129122 3.281322 3.500472 3.867031 23 H 3.387111 2.155784 3.323958 3.844413 4.289329 6 7 8 9 10 6 H 0.000000 7 C 3.899317 0.000000 8 H 4.832353 1.081365 0.000000 9 C 3.429144 1.383383 2.212352 0.000000 10 H 4.080831 2.212032 2.692241 1.081406 0.000000 11 H 2.458337 3.750938 4.484330 2.702281 2.635171 12 H 4.269008 2.703947 2.635221 3.751686 4.484689 13 O 4.013443 1.392418 2.109305 2.259489 3.257326 14 O 3.227342 2.259509 3.257578 1.392674 2.109346 15 C 3.831531 2.244622 3.162729 2.244823 3.162626 16 H 3.604764 3.087374 4.045399 3.087456 4.045389 17 H 4.889311 2.866309 3.568066 2.866789 3.568067 18 C 3.491671 3.202651 3.450808 2.845655 2.776925 19 H 4.289636 3.334936 3.434017 2.806062 2.339872 20 H 3.865448 4.280903 4.500145 3.894541 3.756586 21 C 4.009214 2.846089 2.776683 3.201664 3.449686 22 H 4.542680 3.895119 3.755836 4.280232 4.499042 23 H 4.922815 2.804876 2.338413 3.332243 3.430748 11 12 13 14 15 11 H 0.000000 12 H 4.890562 0.000000 13 O 4.540029 3.071464 0.000000 14 O 3.069573 4.542068 2.288702 0.000000 15 C 4.310569 4.312831 1.420628 1.420532 0.000000 16 H 4.645796 4.648336 2.062413 2.062500 1.093582 17 H 5.128560 5.130510 2.075085 2.074996 1.104481 18 C 2.218845 3.541334 4.375904 3.947577 4.822089 19 H 2.504898 4.212099 4.644791 4.025629 5.005358 20 H 2.586161 4.222714 5.405627 4.899471 5.825116 21 C 3.541326 2.218828 3.947645 4.375925 4.822208 22 H 4.223894 2.585989 4.900029 5.406379 5.825961 23 H 4.210920 2.505113 4.024573 4.642910 5.003889 16 17 18 19 20 16 H 0.000000 17 H 1.806706 0.000000 18 C 5.371512 5.641612 0.000000 19 H 5.717008 5.657545 1.098322 0.000000 20 H 6.285825 6.682896 1.098715 1.746840 0.000000 21 C 5.371861 5.641527 1.557650 2.203811 2.181302 22 H 6.287250 6.683298 2.181270 2.896593 2.279600 23 H 5.715922 5.655730 2.203870 2.343650 2.897854 21 22 23 21 C 0.000000 22 H 1.098730 0.000000 23 H 1.098338 1.746769 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 -0.815624 0.706714 1.466550 2 6 0 -1.104197 1.366521 0.286158 3 6 0 -1.102098 -1.366216 0.287621 4 6 0 -0.814661 -0.704722 1.467465 5 1 0 -0.374037 1.247213 2.299997 6 1 0 -0.372360 -1.243591 2.301580 7 6 0 0.756483 0.691474 -0.889958 8 1 0 0.450390 1.345804 -1.694637 9 6 0 0.756172 -0.691909 -0.889202 10 1 0 0.450790 -1.346437 -1.694046 11 1 0 -0.962610 -2.445109 0.239693 12 1 0 -0.965556 2.445452 0.236752 13 8 0 1.798141 1.144452 -0.084608 14 8 0 1.798750 -1.144250 -0.084243 15 6 0 2.587052 0.000299 0.209870 16 1 0 2.850170 0.000677 1.271326 17 1 0 3.497470 0.000420 -0.415443 18 6 0 -2.082294 -0.779895 -0.707219 19 1 0 -1.882640 -1.173942 -1.712792 20 1 0 -3.087189 -1.140764 -0.448114 21 6 0 -2.082533 0.777754 -0.708946 22 1 0 -3.088054 1.138831 -0.452510 23 1 0 -1.881294 1.169706 -1.715039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528253 0.9986172 0.9271231 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 649.0792583257 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000401 -0.000180 -0.000157 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585878 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010848 -0.000014973 0.000013374 2 6 -0.000025862 -0.000021746 -0.000003253 3 6 0.000014195 0.000004066 0.000029834 4 6 -0.000002688 0.000024683 -0.000018023 5 1 -0.000016843 0.000001729 -0.000011594 6 1 -0.000023717 -0.000003400 -0.000014297 7 6 0.000158680 0.000037388 -0.000119893 8 1 0.000008215 0.000012883 -0.000016119 9 6 0.000048334 -0.000029797 -0.000169449 10 1 0.000019705 -0.000006876 -0.000001759 11 1 0.000002458 0.000000445 0.000009087 12 1 0.000016692 -0.000003445 0.000017651 13 8 -0.000054818 0.000047487 0.000090983 14 8 0.000032376 -0.000044641 0.000098284 15 6 -0.000129993 -0.000013097 0.000116157 16 1 -0.000031228 0.000005754 0.000027694 17 1 0.000017154 -0.000004334 -0.000028939 18 6 -0.000031574 0.000011169 -0.000009729 19 1 -0.000003647 -0.000003874 0.000000075 20 1 -0.000001194 0.000004807 -0.000002231 21 6 0.000000637 -0.000003290 -0.000010026 22 1 -0.000005101 -0.000005684 -0.000000463 23 1 -0.000002631 0.000004747 0.000002636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169449 RMS 0.000045147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162633 RMS 0.000026036 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00133 0.00198 0.00408 0.00496 Eigenvalues --- 0.01344 0.01459 0.01498 0.01619 0.02298 Eigenvalues --- 0.02370 0.02528 0.02876 0.03200 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05182 Eigenvalues --- 0.05189 0.05477 0.07125 0.07200 0.07503 Eigenvalues --- 0.07518 0.07949 0.08524 0.09142 0.09435 Eigenvalues --- 0.09622 0.10234 0.10658 0.10958 0.11807 Eigenvalues --- 0.11868 0.12629 0.14564 0.18600 0.18977 Eigenvalues --- 0.23122 0.25508 0.25801 0.25891 0.28659 Eigenvalues --- 0.29155 0.29885 0.30413 0.31510 0.31911 Eigenvalues --- 0.31962 0.32770 0.33991 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37764 0.38792 0.39211 Eigenvalues --- 0.41528 0.41582 0.43838 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D63 1 0.56451 0.56422 -0.17214 0.17178 -0.15600 D67 R13 D3 D33 D56 1 0.15588 -0.12241 -0.11694 0.11637 0.11433 RFO step: Lambda0=7.500163199D-10 Lambda=-1.32778261D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05991928 RMS(Int)= 0.00222134 Iteration 2 RMS(Cart)= 0.00268415 RMS(Int)= 0.00064015 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00064015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61298 0.00000 0.00000 -0.00432 -0.00407 2.60891 R2 2.66723 0.00001 0.00000 0.00101 0.00154 2.66877 R3 2.05431 0.00000 0.00000 -0.00011 -0.00011 2.05420 R4 4.35091 -0.00002 0.00000 0.07847 0.07837 4.42928 R5 2.05777 0.00000 0.00000 0.00015 0.00015 2.05791 R6 2.86218 0.00001 0.00000 -0.00328 -0.00344 2.85875 R7 2.61318 -0.00002 0.00000 0.00192 0.00219 2.61536 R8 4.34751 -0.00003 0.00000 -0.09662 -0.09661 4.25090 R9 2.05777 0.00000 0.00000 -0.00010 -0.00010 2.05768 R10 2.86234 -0.00001 0.00000 0.00225 0.00212 2.86446 R11 2.05430 0.00000 0.00000 -0.00047 -0.00047 2.05382 R12 2.04348 0.00001 0.00000 -0.00163 -0.00163 2.04186 R13 2.61421 -0.00007 0.00000 -0.00349 -0.00392 2.61029 R14 2.63129 0.00016 0.00000 0.00164 0.00151 2.63279 R15 2.04356 0.00000 0.00000 0.00158 0.00158 2.04515 R16 2.63177 0.00011 0.00000 0.02140 0.02135 2.65312 R17 2.68460 0.00003 0.00000 0.00427 0.00448 2.68908 R18 2.68442 0.00005 0.00000 -0.00413 -0.00389 2.68053 R19 2.06657 0.00003 0.00000 0.00159 0.00159 2.06816 R20 2.08717 0.00000 0.00000 0.00104 0.00104 2.08820 R21 2.07553 0.00000 0.00000 -0.00178 -0.00178 2.07375 R22 2.07627 0.00000 0.00000 -0.00022 -0.00022 2.07605 R23 2.94353 0.00003 0.00000 0.00171 0.00133 2.94486 R24 2.07630 0.00000 0.00000 0.00016 0.00016 2.07646 R25 2.07556 0.00000 0.00000 0.00123 0.00123 2.07679 A1 2.06903 0.00000 0.00000 0.00674 0.00609 2.07512 A2 2.09672 0.00000 0.00000 -0.00617 -0.00587 2.09084 A3 2.09027 0.00000 0.00000 -0.00117 -0.00080 2.08947 A4 1.69865 -0.00002 0.00000 -0.03017 -0.02959 1.66906 A5 2.07711 -0.00001 0.00000 -0.00212 -0.00213 2.07498 A6 2.10619 0.00000 0.00000 0.02164 0.01977 2.12596 A7 1.73598 0.00002 0.00000 0.01279 0.01301 1.74899 A8 1.64329 -0.00001 0.00000 -0.03099 -0.03122 1.61207 A9 2.02371 0.00001 0.00000 0.00095 0.00139 2.02511 A10 1.69949 -0.00001 0.00000 0.01827 0.01876 1.71825 A11 2.07702 -0.00001 0.00000 -0.00340 -0.00337 2.07365 A12 2.10566 0.00001 0.00000 -0.01897 -0.02062 2.08504 A13 1.73596 0.00001 0.00000 -0.00851 -0.00840 1.72756 A14 1.64414 -0.00001 0.00000 0.03598 0.03582 1.67996 A15 2.02363 0.00001 0.00000 0.00320 0.00355 2.02718 A16 2.06879 0.00001 0.00000 -0.00632 -0.00696 2.06184 A17 2.09033 0.00000 0.00000 0.00117 0.00151 2.09184 A18 2.09683 -0.00001 0.00000 0.00371 0.00401 2.10085 A19 1.54475 0.00001 0.00000 -0.03049 -0.02968 1.51507 A20 1.86788 0.00001 0.00000 -0.01963 -0.02075 1.84713 A21 1.78620 -0.00003 0.00000 -0.00683 -0.00608 1.78012 A22 2.22111 -0.00001 0.00000 0.01821 0.01741 2.23852 A23 2.03231 0.00004 0.00000 0.01450 0.01393 2.04624 A24 1.90199 -0.00003 0.00000 -0.00069 -0.00133 1.90066 A25 1.86875 0.00001 0.00000 0.02190 0.02070 1.88945 A26 1.54600 0.00001 0.00000 0.03773 0.03827 1.58427 A27 1.78628 -0.00004 0.00000 -0.03274 -0.03204 1.75424 A28 2.22045 0.00000 0.00000 -0.00973 -0.01061 2.20984 A29 1.90175 -0.00002 0.00000 -0.00722 -0.00720 1.89455 A30 2.03196 0.00003 0.00000 -0.00044 -0.00016 2.03180 A31 1.84764 0.00007 0.00000 0.00066 -0.00021 1.84743 A32 1.84773 0.00008 0.00000 0.00379 0.00318 1.85091 A33 1.87321 -0.00010 0.00000 -0.00989 -0.01014 1.86307 A34 1.91191 0.00005 0.00000 -0.00152 -0.00142 1.91049 A35 1.91804 0.00000 0.00000 0.00021 0.00023 1.91827 A36 1.91215 0.00004 0.00000 0.00781 0.00783 1.91998 A37 1.91803 0.00001 0.00000 0.00119 0.00126 1.91929 A38 1.92965 0.00000 0.00000 0.00190 0.00188 1.93153 A39 1.92284 0.00000 0.00000 0.00584 0.00708 1.92992 A40 1.88582 0.00000 0.00000 -0.01053 -0.00953 1.87629 A41 1.96917 0.00000 0.00000 0.00137 -0.00225 1.96692 A42 1.83831 0.00000 0.00000 0.00577 0.00524 1.84355 A43 1.93669 0.00000 0.00000 -0.00251 -0.00152 1.93518 A44 1.90558 0.00000 0.00000 0.00004 0.00116 1.90675 A45 1.96915 -0.00001 0.00000 -0.00169 -0.00517 1.96398 A46 1.88604 0.00000 0.00000 0.01117 0.01226 1.89830 A47 1.92278 0.00000 0.00000 -0.00611 -0.00502 1.91775 A48 1.90553 0.00000 0.00000 -0.00006 0.00116 1.90668 A49 1.93676 0.00000 0.00000 0.00190 0.00273 1.93949 A50 1.83816 0.00000 0.00000 -0.00508 -0.00560 1.83256 D1 -1.15195 0.00001 0.00000 0.01390 0.01427 -1.13768 D2 -2.98666 0.00000 0.00000 0.01781 0.01743 -2.96923 D3 0.58071 -0.00001 0.00000 -0.03666 -0.03745 0.54327 D4 1.74079 0.00000 0.00000 0.01106 0.01159 1.75238 D5 -0.09392 -0.00001 0.00000 0.01497 0.01474 -0.07918 D6 -2.80973 -0.00002 0.00000 -0.03951 -0.04013 -2.84986 D7 0.00025 0.00000 0.00000 -0.00971 -0.00977 -0.00953 D8 2.89369 -0.00001 0.00000 -0.01561 -0.01551 2.87818 D9 -2.89344 0.00001 0.00000 -0.00614 -0.00635 -2.89978 D10 0.00001 0.00000 0.00000 -0.01205 -0.01208 -0.01208 D11 -3.03987 0.00000 0.00000 0.06208 0.06217 -2.97770 D12 0.99686 0.00000 0.00000 0.05813 0.05783 1.05468 D13 -1.00198 0.00004 0.00000 0.06934 0.06950 -0.93248 D14 -0.92558 -0.00001 0.00000 0.05486 0.05503 -0.87055 D15 3.11115 -0.00001 0.00000 0.05091 0.05068 -3.12135 D16 1.11230 0.00003 0.00000 0.06212 0.06236 1.17467 D17 1.11973 0.00000 0.00000 0.05100 0.05146 1.17118 D18 -1.12673 0.00000 0.00000 0.04706 0.04711 -1.07962 D19 -3.12557 0.00004 0.00000 0.05827 0.05879 -3.06679 D20 -0.54943 0.00001 0.00000 0.12835 0.12832 -0.42111 D21 1.55904 0.00001 0.00000 0.13486 0.13490 1.69394 D22 -2.72451 0.00001 0.00000 0.13178 0.13233 -2.59218 D23 1.21427 -0.00001 0.00000 0.07775 0.07703 1.29131 D24 -2.96044 -0.00001 0.00000 0.08426 0.08361 -2.87682 D25 -0.96080 -0.00001 0.00000 0.08118 0.08104 -0.87976 D26 3.00554 0.00001 0.00000 0.07638 0.07591 3.08145 D27 -1.16917 0.00001 0.00000 0.08289 0.08249 -1.08668 D28 0.83047 0.00001 0.00000 0.07981 0.07992 0.91038 D29 1.15217 0.00000 0.00000 0.01870 0.01847 1.17064 D30 -1.74033 0.00001 0.00000 0.02500 0.02461 -1.71571 D31 2.98734 0.00000 0.00000 0.01885 0.01901 3.00635 D32 0.09485 0.00001 0.00000 0.02515 0.02516 0.12000 D33 -0.58191 0.00002 0.00000 -0.03094 -0.03025 -0.61217 D34 2.80878 0.00002 0.00000 -0.02464 -0.02411 2.78467 D35 -0.99574 0.00000 0.00000 0.05412 0.05462 -0.94113 D36 3.04104 -0.00001 0.00000 0.04572 0.04539 3.08642 D37 1.00320 -0.00004 0.00000 0.04010 0.04007 1.04327 D38 -3.11016 0.00001 0.00000 0.05483 0.05520 -3.05496 D39 0.92662 0.00001 0.00000 0.04642 0.04597 0.97259 D40 -1.11121 -0.00002 0.00000 0.04081 0.04065 -1.07056 D41 1.12762 0.00001 0.00000 0.04488 0.04485 1.17247 D42 -1.11879 0.00000 0.00000 0.03647 0.03562 -1.08317 D43 3.12657 -0.00003 0.00000 0.03085 0.03030 -3.12632 D44 2.72724 -0.00001 0.00000 0.12502 0.12451 2.85175 D45 -1.55623 -0.00001 0.00000 0.12913 0.12914 -1.42709 D46 0.55218 -0.00001 0.00000 0.12284 0.12274 0.67492 D47 0.96212 0.00001 0.00000 0.08488 0.08504 1.04715 D48 2.96183 0.00001 0.00000 0.08899 0.08967 3.05150 D49 -1.21294 0.00001 0.00000 0.08270 0.08327 -1.12967 D50 -0.82956 0.00000 0.00000 0.07535 0.07510 -0.75446 D51 1.17016 0.00000 0.00000 0.07946 0.07973 1.24988 D52 -3.00462 0.00000 0.00000 0.07316 0.07333 -2.93129 D53 -0.00065 0.00000 0.00000 -0.06592 -0.06605 -0.06670 D54 1.77224 0.00002 0.00000 -0.00155 -0.00221 1.77003 D55 -1.92052 0.00005 0.00000 -0.03548 -0.03566 -1.95617 D56 -1.77143 -0.00003 0.00000 -0.01711 -0.01652 -1.78796 D57 0.00145 -0.00001 0.00000 0.04727 0.04732 0.04878 D58 2.59188 0.00003 0.00000 0.01334 0.01387 2.60576 D59 1.91882 -0.00004 0.00000 -0.08345 -0.08330 1.83552 D60 -2.59148 -0.00002 0.00000 -0.01908 -0.01945 -2.61094 D61 -0.00105 0.00001 0.00000 -0.05300 -0.05290 -0.05395 D62 2.15798 -0.00001 0.00000 0.03939 0.03869 2.19668 D63 -2.47529 -0.00001 0.00000 0.00467 0.00491 -2.47038 D64 0.18426 -0.00001 0.00000 0.06493 0.06526 0.24952 D65 -2.15726 0.00000 0.00000 0.01143 0.01209 -2.14518 D66 -0.18262 -0.00002 0.00000 0.01801 0.01795 -0.16466 D67 2.47461 0.00001 0.00000 -0.01481 -0.01506 2.45955 D68 -0.29573 0.00002 0.00000 -0.05268 -0.05273 -0.34846 D69 -2.37044 0.00000 0.00000 -0.05547 -0.05548 -2.42592 D70 1.78947 -0.00003 0.00000 -0.05698 -0.05705 1.73242 D71 0.29510 -0.00001 0.00000 0.02101 0.02096 0.31606 D72 2.36967 0.00001 0.00000 0.01778 0.01768 2.38734 D73 -1.79010 0.00005 0.00000 0.02594 0.02594 -1.76415 D74 -0.00164 0.00000 0.00000 -0.15904 -0.15886 -0.16050 D75 -2.09897 0.00000 0.00000 -0.17202 -0.17179 -2.27076 D76 2.16577 0.00000 0.00000 -0.16690 -0.16723 1.99854 D77 -2.16911 0.00000 0.00000 -0.16583 -0.16533 -2.33445 D78 2.01675 0.00000 0.00000 -0.17881 -0.17826 1.83848 D79 -0.00170 0.00000 0.00000 -0.17369 -0.17371 -0.17541 D80 2.09546 0.00000 0.00000 -0.17143 -0.17152 1.92394 D81 -0.00187 0.00000 0.00000 -0.18441 -0.18445 -0.18632 D82 -2.02031 0.00000 0.00000 -0.17929 -0.17989 -2.20021 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.282028 0.001800 NO RMS Displacement 0.059827 0.001200 NO Predicted change in Energy=-3.825611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806353 -0.716001 1.525313 2 6 0 1.157448 -1.376247 0.364797 3 6 0 1.055888 1.353767 0.339155 4 6 0 0.746450 0.694949 1.516285 5 1 0 0.358968 -1.269110 2.347240 6 1 0 0.244159 1.220305 2.324318 7 6 0 -0.732401 -0.717605 -0.855207 8 1 0 -0.413093 -1.418789 -1.612751 9 6 0 -0.692530 0.662527 -0.895906 10 1 0 -0.366428 1.274638 -1.726706 11 1 0 0.891203 2.428514 0.280404 12 1 0 1.047459 -2.458816 0.321571 13 8 0 -1.771418 -1.114513 -0.016186 14 8 0 -1.759202 1.162879 -0.132363 15 6 0 -2.571472 0.044645 0.186764 16 1 0 -2.882032 0.094419 1.235017 17 1 0 -3.452197 0.015442 -0.479988 18 6 0 2.131844 0.792190 -0.568930 19 1 0 2.061180 1.235212 -1.570418 20 1 0 3.102944 1.115830 -0.170004 21 6 0 2.101179 -0.763926 -0.646611 22 1 0 3.112366 -1.155427 -0.468790 23 1 0 1.837905 -1.104908 -1.657649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380576 0.000000 3 C 2.398579 2.732023 0.000000 4 C 1.412250 2.405139 1.383990 0.000000 5 H 1.087036 2.139890 3.376032 2.167523 0.000000 6 H 2.168814 3.378742 2.148858 1.086837 2.492167 7 C 2.834545 2.343875 2.985810 3.131499 3.427961 8 H 3.439244 2.525688 3.695254 3.950100 4.037327 9 C 3.163746 3.027934 2.249478 2.808981 3.918528 10 H 3.989196 3.704561 2.509387 3.477287 4.857354 11 H 3.383042 3.814998 1.088877 2.133917 4.269369 12 H 2.131790 1.089000 3.812633 3.385879 2.448010 13 O 3.029841 2.965115 3.769925 3.458653 3.185629 14 O 3.586105 3.898868 2.860681 3.035670 4.068126 15 C 3.712142 3.994430 3.859373 3.633061 3.870541 16 H 3.787510 4.386061 4.230335 3.688581 3.687862 17 H 4.763558 4.888689 4.773357 4.698454 4.916124 18 C 2.901279 2.554097 1.515807 2.505373 3.986991 19 H 3.868511 3.373649 2.161282 3.398255 4.951485 20 H 3.391761 3.206465 2.122804 2.928101 4.421975 21 C 2.529057 1.512783 2.559100 2.939681 3.500523 22 H 3.080136 2.136665 3.343342 3.600273 3.940070 23 H 3.368470 2.151031 3.262493 3.808492 4.272394 6 7 8 9 10 6 H 0.000000 7 C 3.849487 0.000000 8 H 4.785113 1.080504 0.000000 9 C 3.399756 1.381307 2.218969 0.000000 10 H 4.097141 2.205103 2.696241 1.082244 0.000000 11 H 2.460898 3.718033 4.481848 2.647758 2.634683 12 H 4.265233 2.754002 2.637512 3.775260 4.487003 13 O 3.871936 1.393215 2.118172 2.257382 3.256980 14 O 3.170494 2.261205 3.266278 1.403973 2.119962 15 C 3.725466 2.246978 3.168358 2.254856 3.168039 16 H 3.496751 3.106337 4.061433 3.107651 4.061155 17 H 4.793629 2.841731 3.546311 2.864868 3.558349 18 C 3.481023 3.250437 3.529120 2.846193 2.795455 19 H 4.297762 3.482689 3.628710 2.892379 2.432954 20 H 3.795420 4.305911 4.568186 3.890763 3.805928 21 C 4.026427 2.841626 2.771973 3.146701 3.378082 22 H 4.655337 3.888861 3.715759 4.238468 4.426012 23 H 4.878801 2.720366 2.273219 3.179179 3.244394 11 12 13 14 15 11 H 0.000000 12 H 4.890000 0.000000 13 O 4.441909 3.141226 0.000000 14 O 2.965949 4.604354 2.280386 0.000000 15 C 4.204964 4.402517 1.422997 1.418476 0.000000 16 H 4.538346 4.774336 2.064094 2.066901 1.094421 17 H 5.026553 5.197245 2.077721 2.074533 1.105028 18 C 2.222187 3.540892 4.379098 3.932969 4.821938 19 H 2.493664 4.272364 4.756643 4.082714 5.095744 20 H 2.611093 4.152681 5.362602 4.862519 5.785648 21 C 3.537665 2.218187 3.939208 4.345063 4.814766 22 H 4.282463 2.566580 4.904883 5.405544 5.846019 23 H 4.139730 2.524912 3.965060 4.517581 4.915886 16 17 18 19 20 16 H 0.000000 17 H 1.809024 0.000000 18 C 5.374017 5.638507 0.000000 19 H 5.797173 5.751018 1.097379 0.000000 20 H 6.231958 6.654083 1.098599 1.749481 0.000000 21 C 5.395338 5.610273 1.558355 2.202628 2.182698 22 H 6.355932 6.668174 2.182810 2.834383 2.290845 23 H 5.664247 5.534189 2.206964 2.352365 2.957210 21 22 23 21 C 0.000000 22 H 1.098814 0.000000 23 H 1.098990 1.743614 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 -0.832090 0.775239 1.431218 2 6 0 -1.169283 1.373502 0.233566 3 6 0 -1.024578 -1.352570 0.341007 4 6 0 -0.749979 -0.633350 1.491113 5 1 0 -0.410562 1.374243 2.234434 6 1 0 -0.256428 -1.111187 2.333309 7 6 0 0.755549 0.688916 -0.915396 8 1 0 0.441124 1.347800 -1.711949 9 6 0 0.738095 -0.692058 -0.890601 10 1 0 0.438916 -1.348401 -1.697422 11 1 0 -0.841940 -2.426014 0.337207 12 1 0 -1.075346 2.454456 0.140644 13 8 0 1.770593 1.142552 -0.075784 14 8 0 1.796369 -1.137677 -0.082753 15 6 0 2.584271 0.007824 0.198516 16 1 0 2.873737 0.013230 1.253949 17 1 0 3.478086 0.019827 -0.451127 18 6 0 -2.090089 -0.852847 -0.614312 19 1 0 -1.991733 -1.341866 -1.591772 20 1 0 -3.064088 -1.173178 -0.219809 21 6 0 -2.082130 0.698092 -0.765956 22 1 0 -3.102784 1.080786 -0.627380 23 1 0 -1.803278 0.994820 -1.786726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9601215 1.0053314 0.9329715 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 650.0610937707 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 0.020653 -0.003258 -0.007097 Ang= 2.53 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) = -500.490219401 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285838 0.000764636 0.000401865 2 6 -0.000435046 -0.000642863 -0.000262137 3 6 0.001327629 0.000329685 0.000454608 4 6 -0.000482611 -0.000778103 0.000055222 5 1 0.000236931 0.000015768 0.000216901 6 1 -0.000014672 -0.000101354 0.000060232 7 6 -0.001528140 -0.001312993 0.003870824 8 1 -0.000658265 -0.000157707 -0.000006364 9 6 -0.004213205 0.001815739 0.002220156 10 1 -0.000511451 0.000356940 0.000327272 11 1 -0.000091173 -0.000008446 -0.000317552 12 1 0.000157384 -0.000033717 -0.000125765 13 8 -0.000491991 -0.001000816 -0.002080535 14 8 0.001782847 0.001197070 -0.001800998 15 6 0.003143023 -0.000697261 -0.002162617 16 1 0.000663790 0.000120018 -0.000634185 17 1 0.000081589 -0.000130556 0.000270116 18 6 -0.000251800 -0.000870128 -0.000188762 19 1 -0.000202996 -0.000101768 -0.000218996 20 1 0.000218150 -0.000223830 -0.000218468 21 6 0.000692124 0.001081360 -0.000089156 22 1 0.000056501 0.000257334 0.000362938 23 1 0.000235544 0.000120990 -0.000134598 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213205 RMS 0.001097630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004158668 RMS 0.000660680 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00058 0.00224 0.00409 0.00497 Eigenvalues --- 0.01343 0.01458 0.01499 0.01619 0.02298 Eigenvalues --- 0.02370 0.02528 0.02877 0.03202 0.03489 Eigenvalues --- 0.03602 0.04078 0.04362 0.04639 0.05180 Eigenvalues --- 0.05184 0.05472 0.07136 0.07195 0.07503 Eigenvalues --- 0.07519 0.07949 0.08523 0.09126 0.09424 Eigenvalues --- 0.09631 0.10227 0.10657 0.10960 0.11801 Eigenvalues --- 0.11861 0.12609 0.14545 0.18517 0.18960 Eigenvalues --- 0.23038 0.25494 0.25726 0.25829 0.28627 Eigenvalues --- 0.29029 0.29881 0.30410 0.31505 0.31906 Eigenvalues --- 0.31955 0.32772 0.33993 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37845 0.38792 0.39250 Eigenvalues --- 0.41502 0.41547 0.43832 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56519 0.56321 0.17308 -0.17152 0.15780 D63 R13 D3 D56 D33 1 -0.15437 -0.12208 -0.11851 0.11752 0.11495 RFO step: Lambda0=7.247590347D-07 Lambda=-5.82235197D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03126761 RMS(Int)= 0.00063962 Iteration 2 RMS(Cart)= 0.00073244 RMS(Int)= 0.00022777 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60891 0.00055 0.00000 0.00467 0.00479 2.61370 R2 2.66877 -0.00032 0.00000 -0.00198 -0.00175 2.66701 R3 2.05420 0.00006 0.00000 0.00001 0.00001 2.05421 R4 4.42928 0.00065 0.00000 -0.07015 -0.07020 4.35909 R5 2.05791 0.00002 0.00000 0.00011 0.00011 2.05802 R6 2.85875 0.00063 0.00000 0.00404 0.00397 2.86272 R7 2.61536 0.00054 0.00000 -0.00241 -0.00231 2.61305 R8 4.25090 0.00067 0.00000 0.08554 0.08555 4.33645 R9 2.05768 0.00002 0.00000 -0.00013 -0.00013 2.05755 R10 2.86446 0.00019 0.00000 -0.00184 -0.00190 2.86256 R11 2.05382 0.00000 0.00000 0.00046 0.00046 2.05428 R12 2.04186 -0.00009 0.00000 0.00167 0.00167 2.04353 R13 2.61029 0.00229 0.00000 0.00495 0.00492 2.61522 R14 2.63279 -0.00310 0.00000 -0.00153 -0.00152 2.63128 R15 2.04515 -0.00020 0.00000 -0.00151 -0.00151 2.04364 R16 2.65312 -0.00416 0.00000 -0.02055 -0.02055 2.63257 R17 2.68908 -0.00130 0.00000 -0.00537 -0.00538 2.68370 R18 2.68053 -0.00049 0.00000 0.00421 0.00417 2.68470 R19 2.06816 -0.00079 0.00000 -0.00184 -0.00184 2.06632 R20 2.08820 -0.00022 0.00000 -0.00091 -0.00091 2.08729 R21 2.07375 0.00017 0.00000 0.00107 0.00107 2.07481 R22 2.07605 0.00005 0.00000 0.00054 0.00054 2.07659 R23 2.94486 -0.00127 0.00000 -0.00234 -0.00251 2.94235 R24 2.07646 0.00002 0.00000 -0.00038 -0.00038 2.07608 R25 2.07679 0.00003 0.00000 -0.00053 -0.00053 2.07626 A1 2.07512 -0.00007 0.00000 -0.00459 -0.00472 2.07039 A2 2.09084 0.00012 0.00000 0.00369 0.00375 2.09459 A3 2.08947 -0.00002 0.00000 0.00052 0.00061 2.09008 A4 1.66906 0.00009 0.00000 0.02202 0.02221 1.69127 A5 2.07498 0.00026 0.00000 0.00097 0.00083 2.07582 A6 2.12596 -0.00030 0.00000 -0.01145 -0.01218 2.11378 A7 1.74899 -0.00011 0.00000 -0.00430 -0.00424 1.74475 A8 1.61207 0.00024 0.00000 0.02002 0.02002 1.63208 A9 2.02511 -0.00005 0.00000 -0.00347 -0.00350 2.02161 A10 1.71825 0.00006 0.00000 -0.01631 -0.01615 1.70210 A11 2.07365 0.00026 0.00000 0.00423 0.00417 2.07782 A12 2.08504 -0.00013 0.00000 0.01352 0.01281 2.09786 A13 1.72756 -0.00034 0.00000 0.00243 0.00244 1.73000 A14 1.67996 0.00022 0.00000 -0.02324 -0.02314 1.65683 A15 2.02718 -0.00011 0.00000 -0.00047 -0.00053 2.02665 A16 2.06184 0.00005 0.00000 0.00598 0.00582 2.06765 A17 2.09184 -0.00011 0.00000 -0.00173 -0.00166 2.09018 A18 2.10085 0.00011 0.00000 -0.00226 -0.00219 2.09865 A19 1.51507 0.00007 0.00000 0.02407 0.02451 1.53957 A20 1.84713 -0.00019 0.00000 0.01927 0.01895 1.86608 A21 1.78012 0.00068 0.00000 0.01300 0.01321 1.79333 A22 2.23852 -0.00014 0.00000 -0.01599 -0.01665 2.22188 A23 2.04624 -0.00066 0.00000 -0.01118 -0.01189 2.03435 A24 1.90066 0.00053 0.00000 -0.00026 -0.00085 1.89981 A25 1.88945 -0.00041 0.00000 -0.01891 -0.01922 1.87023 A26 1.58427 -0.00006 0.00000 -0.02948 -0.02925 1.55502 A27 1.75424 0.00043 0.00000 0.01741 0.01759 1.77183 A28 2.20984 0.00010 0.00000 0.01078 0.01015 2.21999 A29 1.89455 0.00073 0.00000 0.00813 0.00811 1.90266 A30 2.03180 -0.00084 0.00000 0.00081 0.00078 2.03259 A31 1.84743 -0.00210 0.00000 -0.00055 -0.00079 1.84664 A32 1.85091 -0.00202 0.00000 -0.00524 -0.00545 1.84546 A33 1.86307 0.00282 0.00000 0.00950 0.00933 1.87240 A34 1.91049 -0.00096 0.00000 0.00144 0.00155 1.91204 A35 1.91827 -0.00050 0.00000 -0.00046 -0.00048 1.91779 A36 1.91998 -0.00110 0.00000 -0.00850 -0.00845 1.91153 A37 1.91929 -0.00037 0.00000 -0.00086 -0.00086 1.91844 A38 1.93153 0.00019 0.00000 -0.00079 -0.00081 1.93072 A39 1.92992 0.00002 0.00000 -0.00342 -0.00309 1.92683 A40 1.87629 0.00009 0.00000 0.00458 0.00486 1.88115 A41 1.96692 0.00023 0.00000 0.00364 0.00267 1.96958 A42 1.84355 0.00007 0.00000 -0.00285 -0.00299 1.84056 A43 1.93518 -0.00010 0.00000 0.00049 0.00075 1.93592 A44 1.90675 -0.00032 0.00000 -0.00275 -0.00245 1.90430 A45 1.96398 0.00021 0.00000 0.00486 0.00391 1.96789 A46 1.89830 0.00000 0.00000 -0.00731 -0.00702 1.89128 A47 1.91775 0.00005 0.00000 0.00157 0.00186 1.91961 A48 1.90668 -0.00020 0.00000 -0.00093 -0.00057 1.90611 A49 1.93949 -0.00017 0.00000 -0.00267 -0.00245 1.93704 A50 1.83256 0.00011 0.00000 0.00424 0.00410 1.83666 D1 -1.13768 -0.00019 0.00000 -0.00679 -0.00670 -1.14438 D2 -2.96923 -0.00018 0.00000 -0.01516 -0.01532 -2.98455 D3 0.54327 0.00010 0.00000 0.02906 0.02879 0.57206 D4 1.75238 -0.00004 0.00000 -0.00843 -0.00827 1.74411 D5 -0.07918 -0.00003 0.00000 -0.01680 -0.01689 -0.09607 D6 -2.84986 0.00025 0.00000 0.02742 0.02721 -2.82265 D7 -0.00953 -0.00014 0.00000 -0.00705 -0.00708 -0.01661 D8 2.87818 0.00012 0.00000 0.00128 0.00132 2.87950 D9 -2.89978 -0.00031 0.00000 -0.00588 -0.00598 -2.90576 D10 -0.01208 -0.00005 0.00000 0.00245 0.00243 -0.00965 D11 -2.97770 -0.00009 0.00000 -0.03485 -0.03473 -3.01242 D12 1.05468 0.00006 0.00000 -0.02877 -0.02892 1.02577 D13 -0.93248 -0.00073 0.00000 -0.04063 -0.04060 -0.97308 D14 -0.87055 0.00018 0.00000 -0.02890 -0.02879 -0.89934 D15 -3.12135 0.00033 0.00000 -0.02282 -0.02298 3.13885 D16 1.17467 -0.00046 0.00000 -0.03468 -0.03466 1.14001 D17 1.17118 0.00017 0.00000 -0.02859 -0.02849 1.14270 D18 -1.07962 0.00032 0.00000 -0.02251 -0.02268 -1.10230 D19 -3.06679 -0.00047 0.00000 -0.03437 -0.03436 -3.10114 D20 -0.42111 -0.00017 0.00000 -0.07124 -0.07122 -0.49233 D21 1.69394 -0.00028 0.00000 -0.07431 -0.07426 1.61968 D22 -2.59218 -0.00013 0.00000 -0.07245 -0.07226 -2.66444 D23 1.29131 0.00005 0.00000 -0.03401 -0.03422 1.25709 D24 -2.87682 -0.00006 0.00000 -0.03708 -0.03727 -2.91409 D25 -0.87976 0.00009 0.00000 -0.03522 -0.03527 -0.91503 D26 3.08145 0.00004 0.00000 -0.02916 -0.02934 3.05211 D27 -1.08668 -0.00007 0.00000 -0.03223 -0.03239 -1.11907 D28 0.91038 0.00008 0.00000 -0.03037 -0.03039 0.88000 D29 1.17064 0.00044 0.00000 -0.00835 -0.00836 1.16228 D30 -1.71571 0.00021 0.00000 -0.01681 -0.01689 -1.73261 D31 3.00635 0.00016 0.00000 -0.01415 -0.01410 2.99225 D32 0.12000 -0.00007 0.00000 -0.02261 -0.02264 0.09736 D33 -0.61217 0.00017 0.00000 0.02534 0.02557 -0.58660 D34 2.78467 -0.00006 0.00000 0.01688 0.01703 2.80171 D35 -0.94113 -0.00010 0.00000 -0.02756 -0.02725 -0.96838 D36 3.08642 -0.00007 0.00000 -0.02102 -0.02127 3.06515 D37 1.04327 0.00076 0.00000 -0.01742 -0.01742 1.02586 D38 -3.05496 -0.00029 0.00000 -0.02817 -0.02788 -3.08284 D39 0.97259 -0.00026 0.00000 -0.02163 -0.02190 0.95069 D40 -1.07056 0.00056 0.00000 -0.01803 -0.01804 -1.08860 D41 1.17247 -0.00016 0.00000 -0.02270 -0.02246 1.15001 D42 -1.08317 -0.00013 0.00000 -0.01616 -0.01647 -1.09964 D43 -3.12632 0.00069 0.00000 -0.01256 -0.01262 -3.13894 D44 2.85175 -0.00007 0.00000 -0.06830 -0.06845 2.78330 D45 -1.42709 0.00007 0.00000 -0.07090 -0.07091 -1.49800 D46 0.67492 -0.00012 0.00000 -0.06903 -0.06904 0.60588 D47 1.04715 -0.00025 0.00000 -0.03837 -0.03830 1.00885 D48 3.05150 -0.00010 0.00000 -0.04097 -0.04076 3.01074 D49 -1.12967 -0.00030 0.00000 -0.03910 -0.03889 -1.16856 D50 -0.75446 0.00004 0.00000 -0.02871 -0.02878 -0.78324 D51 1.24988 0.00019 0.00000 -0.03131 -0.03124 1.21864 D52 -2.93129 -0.00001 0.00000 -0.02944 -0.02937 -2.96066 D53 -0.06670 0.00004 0.00000 0.03322 0.03312 -0.03358 D54 1.77003 -0.00034 0.00000 -0.01725 -0.01759 1.75244 D55 -1.95617 -0.00060 0.00000 0.01822 0.01823 -1.93795 D56 -1.78796 0.00016 0.00000 -0.00865 -0.00832 -1.79628 D57 0.04878 -0.00021 0.00000 -0.05912 -0.05903 -0.01026 D58 2.60576 -0.00047 0.00000 -0.02365 -0.02322 2.58254 D59 1.83552 0.00094 0.00000 0.05675 0.05672 1.89224 D60 -2.61094 0.00057 0.00000 0.00628 0.00601 -2.60492 D61 -0.05395 0.00031 0.00000 0.04175 0.04183 -0.01213 D62 2.19668 -0.00018 0.00000 -0.02052 -0.02059 2.17608 D63 -2.47038 0.00011 0.00000 0.01133 0.01148 -2.45890 D64 0.24952 -0.00046 0.00000 -0.04784 -0.04762 0.20190 D65 -2.14518 -0.00015 0.00000 -0.00756 -0.00739 -2.15257 D66 -0.16466 -0.00016 0.00000 -0.01796 -0.01795 -0.18262 D67 2.45955 -0.00011 0.00000 0.01687 0.01674 2.47629 D68 -0.34846 -0.00022 0.00000 0.03484 0.03488 -0.31358 D69 -2.42592 0.00000 0.00000 0.03875 0.03876 -2.38717 D70 1.73242 0.00071 0.00000 0.03910 0.03907 1.77148 D71 0.31606 0.00047 0.00000 -0.00993 -0.01004 0.30603 D72 2.38734 0.00036 0.00000 -0.00731 -0.00741 2.37994 D73 -1.76415 -0.00037 0.00000 -0.01446 -0.01448 -1.77863 D74 -0.16050 0.00014 0.00000 0.08515 0.08520 -0.07530 D75 -2.27076 0.00014 0.00000 0.09187 0.09192 -2.17883 D76 1.99854 0.00022 0.00000 0.08879 0.08869 2.08723 D77 -2.33445 0.00002 0.00000 0.08656 0.08670 -2.24775 D78 1.83848 0.00002 0.00000 0.09327 0.09342 1.93190 D79 -0.17541 0.00010 0.00000 0.09019 0.09019 -0.08522 D80 1.92394 0.00017 0.00000 0.09137 0.09135 2.01529 D81 -0.18632 0.00018 0.00000 0.09808 0.09807 -0.08824 D82 -2.20021 0.00026 0.00000 0.09500 0.09484 -2.10537 Item Value Threshold Converged? Maximum Force 0.004159 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.146486 0.001800 NO RMS Displacement 0.031270 0.001200 NO Predicted change in Energy=-3.411896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798043 -0.708401 1.530095 2 6 0 1.125258 -1.368162 0.359355 3 6 0 1.091259 1.364744 0.355178 4 6 0 0.770239 0.702641 1.525911 5 1 0 0.344560 -1.254455 2.353403 6 1 0 0.287604 1.235228 2.341484 7 6 0 -0.721625 -0.709416 -0.855584 8 1 0 -0.404409 -1.383656 -1.639279 9 6 0 -0.711978 0.674156 -0.884705 10 1 0 -0.376978 1.308734 -1.693787 11 1 0 0.938278 2.441211 0.297562 12 1 0 1.005537 -2.449622 0.312848 13 8 0 -1.781331 -1.135280 -0.059044 14 8 0 -1.774340 1.151643 -0.120431 15 6 0 -2.577436 0.017382 0.174233 16 1 0 -2.879917 0.046743 1.224601 17 1 0 -3.463243 0.001880 -0.485408 18 6 0 2.126497 0.786894 -0.587689 19 1 0 2.004303 1.207518 -1.594477 20 1 0 3.115531 1.124005 -0.247521 21 6 0 2.104855 -0.769434 -0.628974 22 1 0 3.108329 -1.151241 -0.396139 23 1 0 1.885540 -1.133136 -1.642279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383108 0.000000 3 C 2.400903 2.733121 0.000000 4 C 1.411322 2.403148 1.382769 0.000000 5 H 1.087041 2.144446 3.377967 2.167065 0.000000 6 H 2.167163 3.377594 2.146636 1.087081 2.490363 7 C 2.828579 2.306729 3.009091 3.145009 3.425115 8 H 3.456414 2.516875 3.710604 3.968736 4.064377 9 C 3.165895 3.015656 2.294751 2.829991 3.914225 10 H 3.980317 3.692949 2.521332 3.471299 4.844616 11 H 3.385094 3.814460 1.088809 2.135346 4.270472 12 H 2.134618 1.089060 3.815563 3.385801 2.455438 13 O 3.059536 2.945768 3.830596 3.521441 3.217688 14 O 3.577870 3.871341 2.912605 3.063809 4.049555 15 C 3.709311 3.957770 3.912473 3.674717 3.860624 16 H 3.767090 4.334978 4.273554 3.720838 3.655758 17 H 4.767107 4.862610 4.827780 4.739076 4.912900 18 C 2.913024 2.558054 1.514802 2.512736 3.999054 19 H 3.858596 3.350270 2.158593 3.393323 4.939820 20 H 3.447953 3.246595 2.125765 2.970354 4.483320 21 C 2.524492 1.514886 2.559423 2.931166 3.496921 22 H 3.040379 2.133166 3.311076 3.549340 3.899879 23 H 3.380385 2.154020 3.295470 3.827715 4.284251 6 7 8 9 10 6 H 0.000000 7 C 3.875749 0.000000 8 H 4.814968 1.081390 0.000000 9 C 3.423779 1.383912 2.213272 0.000000 10 H 4.090292 2.212306 2.693082 1.081447 0.000000 11 H 2.460770 3.743191 4.492636 2.691391 2.641567 12 H 4.267190 2.715997 2.633445 3.760582 4.479193 13 O 3.957567 1.392412 2.110627 2.258161 3.258496 14 O 3.212417 2.261018 3.257508 1.393098 2.110154 15 C 3.793229 2.243389 3.158130 2.243354 3.162137 16 H 3.562740 3.091468 4.046727 3.089140 4.046520 17 H 4.856060 2.856473 3.550717 2.860219 3.562735 18 C 3.487490 3.228392 3.496086 2.856198 2.786244 19 H 4.294138 3.413398 3.538091 2.857697 2.385499 20 H 3.835686 4.295921 4.540411 3.906173 3.784630 21 C 4.018046 2.836185 2.773877 3.175515 3.407654 22 H 4.598511 3.882634 3.733463 4.262102 4.459005 23 H 4.902338 2.756036 2.303613 3.253816 3.329319 11 12 13 14 15 11 H 0.000000 12 H 4.891319 0.000000 13 O 4.507186 3.103617 0.000000 14 O 3.032491 4.569962 2.287757 0.000000 15 C 4.272049 4.352358 1.420152 1.420682 0.000000 16 H 4.601249 4.707429 2.061993 2.062090 1.093449 17 H 5.092815 5.159173 2.074547 2.075465 1.104545 18 C 2.220878 3.541547 4.386951 3.945618 4.826973 19 H 2.497643 4.243831 4.709276 4.056363 5.053424 20 H 2.602418 4.187708 5.396216 4.891600 5.814840 21 C 3.539437 2.217782 3.944757 4.358590 4.815400 22 H 4.253945 2.571029 4.901292 5.405529 5.832575 23 H 4.175673 2.515961 3.994068 4.575036 4.953944 16 17 18 19 20 16 H 0.000000 17 H 1.807322 0.000000 18 C 5.375538 5.645520 0.000000 19 H 5.757622 5.707684 1.097943 0.000000 20 H 6.266820 6.678025 1.098883 1.748168 0.000000 21 C 5.380506 5.623100 1.557027 2.202419 2.179927 22 H 6.318312 6.672572 2.181067 2.866816 2.280105 23 H 5.685130 5.588925 2.203801 2.344153 2.924536 21 22 23 21 C 0.000000 22 H 1.098612 0.000000 23 H 1.098711 1.745969 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 -0.826895 0.732255 1.454840 2 6 0 -1.124508 1.369793 0.264058 3 6 0 -1.080399 -1.362593 0.309554 4 6 0 -0.793820 -0.678512 1.476582 5 1 0 -0.398012 1.294696 2.280295 6 1 0 -0.331636 -1.194549 2.314338 7 6 0 0.757188 0.697272 -0.888302 8 1 0 0.458974 1.356190 -1.692229 9 6 0 0.753405 -0.686627 -0.892992 10 1 0 0.442897 -1.336834 -1.699431 11 1 0 -0.921965 -2.439270 0.275326 12 1 0 -1.007526 2.450745 0.201540 13 8 0 1.793234 1.141581 -0.070983 14 8 0 1.796293 -1.146080 -0.091736 15 6 0 2.586905 -0.003453 0.204364 16 1 0 2.860764 -0.012931 1.262920 17 1 0 3.490290 0.004024 -0.431134 18 6 0 -2.091676 -0.805850 -0.671253 19 1 0 -1.940560 -1.243748 -1.666687 20 1 0 -3.088369 -1.140973 -0.352128 21 6 0 -2.074617 0.749579 -0.739688 22 1 0 -3.085453 1.131290 -0.541054 23 1 0 -1.829111 1.096164 -1.752985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546356 1.0000891 0.9282209 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 649.3141906716 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.013777 0.002687 0.005356 Ang= -1.72 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) = -500.490539303 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127691 -0.000173515 -0.000310025 2 6 0.000064466 0.000168593 0.000208225 3 6 0.000010089 -0.000072828 -0.000111492 4 6 -0.000017720 0.000053185 0.000128282 5 1 0.000032791 -0.000026015 0.000023067 6 1 0.000044040 0.000006083 0.000002895 7 6 -0.000312325 0.000397694 -0.000182537 8 1 0.000097916 -0.000032166 0.000079247 9 6 0.000614524 -0.000349893 0.000109728 10 1 -0.000099550 -0.000017514 -0.000057902 11 1 0.000086286 0.000012285 0.000017914 12 1 -0.000155614 0.000043025 -0.000080787 13 8 0.000160132 -0.000147893 -0.000097101 14 8 -0.000526901 -0.000184451 -0.000052730 15 6 -0.000033638 0.000316179 0.000177328 16 1 -0.000063217 -0.000092511 0.000015978 17 1 -0.000007105 0.000088559 -0.000006835 18 6 0.000135515 0.000099499 0.000111102 19 1 -0.000147029 -0.000006405 0.000019471 20 1 0.000000566 0.000084504 -0.000159742 21 6 -0.000155576 -0.000105044 0.000024652 22 1 -0.000007897 0.000015049 0.000132293 23 1 0.000152560 -0.000076420 0.000008970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614524 RMS 0.000163081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384787 RMS 0.000069855 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00033 0.00303 0.00425 0.00497 Eigenvalues --- 0.01344 0.01459 0.01499 0.01619 0.02299 Eigenvalues --- 0.02373 0.02528 0.02877 0.03203 0.03500 Eigenvalues --- 0.03608 0.04079 0.04362 0.04643 0.05184 Eigenvalues --- 0.05189 0.05477 0.07136 0.07199 0.07503 Eigenvalues --- 0.07520 0.07949 0.08524 0.09140 0.09442 Eigenvalues --- 0.09631 0.10233 0.10658 0.10960 0.11806 Eigenvalues --- 0.11867 0.12626 0.14560 0.18582 0.18975 Eigenvalues --- 0.23094 0.25511 0.25774 0.25877 0.28655 Eigenvalues --- 0.29121 0.29884 0.30414 0.31509 0.31910 Eigenvalues --- 0.31986 0.32772 0.33997 0.35270 0.35273 Eigenvalues --- 0.35972 0.36065 0.37898 0.38792 0.39273 Eigenvalues --- 0.41527 0.41575 0.43843 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56603 0.56259 -0.17262 0.17139 0.15672 D63 R13 D3 D33 D56 1 -0.15525 -0.12226 -0.11728 0.11625 0.11440 RFO step: Lambda0=1.881525272D-07 Lambda=-1.77596646D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04801705 RMS(Int)= 0.00144661 Iteration 2 RMS(Cart)= 0.00180475 RMS(Int)= 0.00037847 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00037847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61370 -0.00029 0.00000 -0.00418 -0.00426 2.60944 R2 2.66701 0.00005 0.00000 0.00059 0.00046 2.66747 R3 2.05421 0.00002 0.00000 0.00045 0.00045 2.05466 R4 4.35909 0.00007 0.00000 0.02566 0.02561 4.38470 R5 2.05802 -0.00002 0.00000 -0.00071 -0.00071 2.05731 R6 2.86272 -0.00011 0.00000 -0.00246 -0.00237 2.86035 R7 2.61305 0.00004 0.00000 0.00285 0.00281 2.61586 R8 4.33645 0.00009 0.00000 -0.02483 -0.02486 4.31159 R9 2.05755 0.00000 0.00000 0.00057 0.00057 2.05813 R10 2.86256 -0.00007 0.00000 0.00046 0.00057 2.86313 R11 2.05428 -0.00001 0.00000 -0.00031 -0.00031 2.05398 R12 2.04353 -0.00001 0.00000 -0.00093 -0.00093 2.04260 R13 2.61522 -0.00028 0.00000 -0.00258 -0.00286 2.61236 R14 2.63128 0.00002 0.00000 -0.00340 -0.00347 2.62781 R15 2.04364 0.00000 0.00000 0.00078 0.00078 2.04442 R16 2.63257 0.00038 0.00000 0.00607 0.00603 2.63861 R17 2.68370 0.00018 0.00000 0.00506 0.00518 2.68888 R18 2.68470 -0.00020 0.00000 -0.00447 -0.00433 2.68038 R19 2.06632 0.00003 0.00000 0.00071 0.00071 2.06703 R20 2.08729 0.00001 0.00000 -0.00004 -0.00004 2.08724 R21 2.07481 -0.00001 0.00000 0.00121 0.00121 2.07602 R22 2.07659 -0.00002 0.00000 -0.00104 -0.00104 2.07555 R23 2.94235 0.00008 0.00000 0.00233 0.00258 2.94493 R24 2.07608 0.00002 0.00000 0.00080 0.00080 2.07687 R25 2.07626 -0.00001 0.00000 -0.00131 -0.00131 2.07496 A1 2.07039 0.00005 0.00000 0.00037 -0.00014 2.07025 A2 2.09459 -0.00003 0.00000 0.00269 0.00291 2.09750 A3 2.09008 -0.00002 0.00000 -0.00028 -0.00005 2.09003 A4 1.69127 0.00006 0.00000 0.00387 0.00419 1.69546 A5 2.07582 0.00000 0.00000 0.00399 0.00397 2.07978 A6 2.11378 0.00001 0.00000 -0.01017 -0.01077 2.10301 A7 1.74475 -0.00005 0.00000 -0.01583 -0.01568 1.72907 A8 1.63208 -0.00001 0.00000 0.01391 0.01343 1.64552 A9 2.02161 -0.00001 0.00000 0.00512 0.00578 2.02739 A10 1.70210 0.00001 0.00000 0.00422 0.00457 1.70668 A11 2.07782 0.00001 0.00000 -0.00333 -0.00341 2.07442 A12 2.09786 0.00001 0.00000 0.01091 0.01040 2.10825 A13 1.73000 0.00003 0.00000 0.01057 0.01070 1.74070 A14 1.65683 -0.00001 0.00000 -0.01504 -0.01559 1.64123 A15 2.02665 -0.00004 0.00000 -0.00744 -0.00681 2.01984 A16 2.06765 -0.00007 0.00000 -0.00045 -0.00091 2.06674 A17 2.09018 0.00004 0.00000 0.00071 0.00093 2.09111 A18 2.09865 0.00003 0.00000 -0.00260 -0.00239 2.09626 A19 1.53957 -0.00005 0.00000 -0.00444 -0.00410 1.53547 A20 1.86608 -0.00002 0.00000 -0.00746 -0.00812 1.85796 A21 1.79333 0.00003 0.00000 -0.01522 -0.01483 1.77850 A22 2.22188 0.00003 0.00000 0.00655 0.00615 2.22802 A23 2.03435 -0.00005 0.00000 0.00018 0.00002 2.03438 A24 1.89981 0.00004 0.00000 0.00699 0.00717 1.90698 A25 1.87023 0.00005 0.00000 0.00917 0.00847 1.87869 A26 1.55502 -0.00003 0.00000 -0.00094 -0.00056 1.55446 A27 1.77183 0.00013 0.00000 0.02635 0.02669 1.79852 A28 2.21999 0.00000 0.00000 -0.00654 -0.00694 2.21304 A29 1.90266 -0.00008 0.00000 -0.00606 -0.00602 1.89664 A30 2.03259 0.00001 0.00000 -0.00463 -0.00483 2.02776 A31 1.84664 0.00009 0.00000 0.00019 -0.00008 1.84656 A32 1.84546 0.00011 0.00000 0.00613 0.00595 1.85141 A33 1.87240 -0.00014 0.00000 0.00008 0.00004 1.87245 A34 1.91204 0.00002 0.00000 -0.00264 -0.00268 1.90936 A35 1.91779 0.00007 0.00000 -0.00002 0.00003 1.91783 A36 1.91153 0.00015 0.00000 0.00613 0.00608 1.91761 A37 1.91844 -0.00007 0.00000 -0.00165 -0.00159 1.91685 A38 1.93072 -0.00003 0.00000 -0.00181 -0.00181 1.92891 A39 1.92683 -0.00001 0.00000 -0.00814 -0.00750 1.91932 A40 1.88115 0.00002 0.00000 0.00800 0.00860 1.88974 A41 1.96958 -0.00007 0.00000 -0.00050 -0.00252 1.96707 A42 1.84056 -0.00002 0.00000 -0.00289 -0.00318 1.83738 A43 1.93592 0.00003 0.00000 0.00057 0.00110 1.93702 A44 1.90430 0.00006 0.00000 0.00322 0.00385 1.90815 A45 1.96789 0.00003 0.00000 0.00396 0.00190 1.96979 A46 1.89128 -0.00003 0.00000 -0.00960 -0.00900 1.88228 A47 1.91961 -0.00001 0.00000 0.00554 0.00621 1.92582 A48 1.90611 0.00002 0.00000 -0.00192 -0.00127 1.90484 A49 1.93704 0.00000 0.00000 -0.00018 0.00037 1.93740 A50 1.83666 -0.00001 0.00000 0.00167 0.00137 1.83803 D1 -1.14438 0.00001 0.00000 -0.01192 -0.01167 -1.15605 D2 -2.98455 0.00004 0.00000 0.00323 0.00313 -2.98142 D3 0.57206 0.00004 0.00000 0.00487 0.00451 0.57656 D4 1.74411 0.00001 0.00000 0.00032 0.00062 1.74472 D5 -0.09607 0.00004 0.00000 0.01547 0.01542 -0.08065 D6 -2.82265 0.00004 0.00000 0.01712 0.01679 -2.80585 D7 -0.01661 0.00002 0.00000 0.03934 0.03932 0.02271 D8 2.87950 0.00000 0.00000 0.02843 0.02845 2.90795 D9 -2.90576 0.00002 0.00000 0.02668 0.02665 -2.87911 D10 -0.00965 0.00000 0.00000 0.01578 0.01577 0.00613 D11 -3.01242 0.00000 0.00000 -0.04123 -0.04129 -3.05371 D12 1.02577 -0.00001 0.00000 -0.04507 -0.04475 0.98102 D13 -0.97308 -0.00005 0.00000 -0.04331 -0.04328 -1.01636 D14 -0.89934 0.00000 0.00000 -0.03990 -0.03986 -0.93920 D15 3.13885 -0.00001 0.00000 -0.04374 -0.04332 3.09553 D16 1.14001 -0.00006 0.00000 -0.04198 -0.04186 1.09815 D17 1.14270 -0.00002 0.00000 -0.03397 -0.03348 1.10922 D18 -1.10230 -0.00003 0.00000 -0.03781 -0.03693 -1.13923 D19 -3.10114 -0.00007 0.00000 -0.03605 -0.03547 -3.13661 D20 -0.49233 -0.00007 0.00000 -0.08657 -0.08656 -0.57889 D21 1.61968 -0.00005 0.00000 -0.09306 -0.09312 1.52656 D22 -2.66444 -0.00008 0.00000 -0.09342 -0.09320 -2.75764 D23 1.25709 -0.00001 0.00000 -0.07505 -0.07525 1.18183 D24 -2.91409 0.00001 0.00000 -0.08154 -0.08182 -2.99591 D25 -0.91503 -0.00002 0.00000 -0.08191 -0.08189 -0.99692 D26 3.05211 -0.00007 0.00000 -0.08486 -0.08497 2.96714 D27 -1.11907 -0.00005 0.00000 -0.09135 -0.09153 -1.21060 D28 0.88000 -0.00008 0.00000 -0.09171 -0.09161 0.78839 D29 1.16228 -0.00006 0.00000 -0.01653 -0.01676 1.14551 D30 -1.73261 -0.00004 0.00000 -0.00605 -0.00634 -1.73895 D31 2.99225 -0.00002 0.00000 -0.00244 -0.00235 2.98990 D32 0.09736 0.00001 0.00000 0.00804 0.00808 0.10544 D33 -0.58660 -0.00006 0.00000 -0.00397 -0.00361 -0.59021 D34 2.80171 -0.00004 0.00000 0.00651 0.00681 2.80852 D35 -0.96838 0.00001 0.00000 -0.04202 -0.04237 -1.01075 D36 3.06515 0.00001 0.00000 -0.03676 -0.03666 3.02850 D37 1.02586 0.00000 0.00000 -0.03406 -0.03402 0.99184 D38 -3.08284 -0.00001 0.00000 -0.04234 -0.04282 -3.12566 D39 0.95069 -0.00001 0.00000 -0.03707 -0.03711 0.91358 D40 -1.08860 -0.00003 0.00000 -0.03437 -0.03447 -1.12307 D41 1.15001 0.00002 0.00000 -0.03319 -0.03414 1.11587 D42 -1.09964 0.00002 0.00000 -0.02793 -0.02842 -1.12806 D43 -3.13894 0.00001 0.00000 -0.02523 -0.02578 3.11847 D44 2.78330 -0.00001 0.00000 -0.08512 -0.08532 2.69797 D45 -1.49800 -0.00004 0.00000 -0.08837 -0.08829 -1.58629 D46 0.60588 0.00001 0.00000 -0.07923 -0.07918 0.52670 D47 1.00885 -0.00002 0.00000 -0.08315 -0.08317 0.92568 D48 3.01074 -0.00005 0.00000 -0.08640 -0.08614 2.92460 D49 -1.16856 0.00000 0.00000 -0.07726 -0.07703 -1.24560 D50 -0.78324 -0.00004 0.00000 -0.08578 -0.08590 -0.86914 D51 1.21864 -0.00007 0.00000 -0.08903 -0.08887 1.12978 D52 -2.96066 -0.00002 0.00000 -0.07989 -0.07976 -3.04042 D53 -0.03358 0.00003 0.00000 0.05098 0.05098 0.01740 D54 1.75244 0.00002 0.00000 0.05431 0.05396 1.80640 D55 -1.93795 -0.00011 0.00000 0.01911 0.01895 -1.91900 D56 -1.79628 0.00010 0.00000 0.06015 0.06049 -1.73579 D57 -0.01026 0.00009 0.00000 0.06348 0.06348 0.05322 D58 2.58254 -0.00004 0.00000 0.02828 0.02847 2.61100 D59 1.89224 0.00006 0.00000 0.03309 0.03328 1.92552 D60 -2.60492 0.00006 0.00000 0.03642 0.03626 -2.56866 D61 -0.01213 -0.00007 0.00000 0.00122 0.00126 -0.01087 D62 2.17608 0.00003 0.00000 -0.02609 -0.02656 2.14952 D63 -2.45890 -0.00003 0.00000 -0.03904 -0.03892 -2.49782 D64 0.20190 0.00002 0.00000 -0.01330 -0.01325 0.18865 D65 -2.15257 -0.00002 0.00000 -0.00979 -0.00933 -2.16190 D66 -0.18262 0.00006 0.00000 0.01037 0.01032 -0.17230 D67 2.47629 -0.00005 0.00000 -0.02119 -0.02120 2.45509 D68 -0.31358 0.00004 0.00000 0.02040 0.02028 -0.29330 D69 -2.38717 -0.00007 0.00000 0.01449 0.01446 -2.37270 D70 1.77148 -0.00009 0.00000 0.01845 0.01841 1.78989 D71 0.30603 -0.00009 0.00000 -0.01871 -0.01860 0.28742 D72 2.37994 -0.00007 0.00000 -0.01844 -0.01843 2.36151 D73 -1.77863 -0.00005 0.00000 -0.01780 -0.01778 -1.79640 D74 -0.07530 0.00003 0.00000 0.11429 0.11426 0.03895 D75 -2.17883 0.00004 0.00000 0.12518 0.12527 -2.05356 D76 2.08723 0.00004 0.00000 0.12439 0.12415 2.21138 D77 -2.24775 0.00008 0.00000 0.12498 0.12518 -2.12257 D78 1.93190 0.00009 0.00000 0.13587 0.13620 2.06810 D79 -0.08522 0.00008 0.00000 0.13508 0.13508 0.04986 D80 2.01529 0.00006 0.00000 0.12625 0.12613 2.14142 D81 -0.08824 0.00006 0.00000 0.13714 0.13714 0.04890 D82 -2.10537 0.00006 0.00000 0.13635 0.13603 -1.96934 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.226668 0.001800 NO RMS Displacement 0.048017 0.001200 NO Predicted change in Energy=-1.182790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781534 -0.708573 1.529128 2 6 0 1.108561 -1.370577 0.362268 3 6 0 1.106306 1.361185 0.354850 4 6 0 0.793399 0.702940 1.531693 5 1 0 0.309848 -1.245640 2.348421 6 1 0 0.336261 1.245671 2.355015 7 6 0 -0.720502 -0.676685 -0.885432 8 1 0 -0.376059 -1.324157 -1.679461 9 6 0 -0.711097 0.705424 -0.858702 10 1 0 -0.396020 1.366843 -1.654739 11 1 0 0.979337 2.441825 0.307286 12 1 0 0.958148 -2.447196 0.303124 13 8 0 -1.783493 -1.143088 -0.119783 14 8 0 -1.784494 1.144747 -0.081246 15 6 0 -2.580691 -0.001325 0.172587 16 1 0 -2.874961 -0.023749 1.225848 17 1 0 -3.472849 0.010622 -0.478473 18 6 0 2.104388 0.772617 -0.621347 19 1 0 1.902360 1.145238 -1.634865 20 1 0 3.102041 1.154590 -0.366155 21 6 0 2.125925 -0.785378 -0.593552 22 1 0 3.121354 -1.126378 -0.276191 23 1 0 1.985279 -1.198981 -1.600923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380854 0.000000 3 C 2.401729 2.731773 0.000000 4 C 1.411565 2.401323 1.384253 0.000000 5 H 1.087277 2.144377 3.377012 2.167448 0.000000 6 H 2.167817 3.378201 2.146386 1.086918 2.491460 7 C 2.843805 2.320283 3.004736 3.168242 3.441385 8 H 3.466122 2.524858 3.680609 3.973445 4.086620 9 C 3.151042 3.018560 2.281597 2.824448 3.890323 10 H 3.978817 3.718272 2.509076 3.465376 4.832039 11 H 3.384824 3.814988 1.089113 2.134823 4.267534 12 H 2.134734 1.088684 3.811613 3.385245 2.459119 13 O 3.080109 2.940766 3.853258 3.574292 3.237996 14 O 3.551421 3.859187 2.931509 3.072832 4.000437 15 C 3.693908 3.939722 3.934920 3.705083 3.825936 16 H 3.732415 4.292804 4.304320 3.752131 3.591128 17 H 4.758936 4.858382 4.846350 4.766649 4.886545 18 C 2.927184 2.559775 1.515104 2.521732 4.014132 19 H 3.834542 3.308773 2.153903 3.384156 4.911105 20 H 3.528204 3.298641 2.132015 3.022523 4.574535 21 C 2.513773 1.513631 2.558676 2.916742 3.487862 22 H 2.984710 2.125699 3.262913 3.469038 3.848035 23 H 3.389206 2.156896 3.339475 3.853721 4.290287 6 7 8 9 10 6 H 0.000000 7 C 3.913145 0.000000 8 H 4.836157 1.080899 0.000000 9 C 3.422982 1.382399 2.214744 0.000000 10 H 4.077873 2.207516 2.691187 1.081861 0.000000 11 H 2.457138 3.746617 4.468432 2.689273 2.626164 12 H 4.270161 2.713898 2.640448 3.751697 4.495986 13 O 4.040316 1.390576 2.108614 2.261202 3.252834 14 O 3.231587 2.257523 3.260900 1.396290 2.110229 15 C 3.850532 2.244063 3.168654 2.249096 3.159713 16 H 3.632959 3.086345 4.046776 3.091821 4.046811 17 H 4.905438 2.865907 3.579681 2.873082 3.562277 18 C 3.494108 3.185941 3.415945 2.826270 2.770025 19 H 4.287411 3.280313 3.360222 2.761525 2.309124 20 H 3.881057 4.270252 4.468348 3.870966 3.733890 21 C 4.002762 2.863417 2.780181 3.215818 3.481146 22 H 4.506285 3.915770 3.773615 4.287481 4.526418 23 H 4.934069 2.847099 2.365958 3.383503 3.500990 11 12 13 14 15 11 H 0.000000 12 H 4.889070 0.000000 13 O 4.546122 3.065313 0.000000 14 O 3.077683 4.535624 2.288160 0.000000 15 C 4.319829 4.303801 1.422894 1.418394 0.000000 16 H 4.666737 4.627877 2.062752 2.064703 1.093827 17 H 5.133238 5.126939 2.076928 2.072335 1.104522 18 C 2.216835 3.540581 4.363154 3.943804 4.814486 19 H 2.510988 4.189621 4.595370 4.000828 4.967819 20 H 2.572231 4.244653 5.404486 4.894844 5.824073 21 C 3.541330 2.220219 3.954234 4.390811 4.832591 22 H 4.202470 2.599928 4.907369 5.409561 5.829276 23 H 4.231862 2.497686 4.049759 4.691873 5.042599 16 17 18 19 20 16 H 0.000000 17 H 1.806478 0.000000 18 C 5.370312 5.630863 0.000000 19 H 5.689728 5.614042 1.098581 0.000000 20 H 6.296627 6.674613 1.098335 1.746124 0.000000 21 C 5.375794 5.656247 1.558392 2.204902 2.183572 22 H 6.279149 6.694565 2.181635 2.914134 2.282823 23 H 5.744019 5.702123 2.204757 2.345931 2.882899 21 22 23 21 C 0.000000 22 H 1.099034 0.000000 23 H 1.098019 1.746668 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 -0.815708 0.705813 1.466253 2 6 0 -1.109586 1.366758 0.290011 3 6 0 -1.097380 -1.364978 0.282706 4 6 0 -0.822620 -0.705733 1.468480 5 1 0 -0.370978 1.244481 2.299454 6 1 0 -0.388708 -1.246910 2.305283 7 6 0 0.758900 0.679497 -0.901687 8 1 0 0.436370 1.325812 -1.705797 9 6 0 0.753611 -0.702639 -0.875234 10 1 0 0.465155 -1.365102 -1.680441 11 1 0 -0.965181 -2.445155 0.239027 12 1 0 -0.961284 2.443911 0.235436 13 8 0 1.796538 1.149610 -0.104188 14 8 0 1.804517 -1.138211 -0.065604 15 6 0 2.588571 0.010664 0.212218 16 1 0 2.850712 0.034037 1.273912 17 1 0 3.500083 0.001953 -0.411510 18 6 0 -2.067515 -0.779876 -0.723293 19 1 0 -1.833546 -1.151682 -1.730218 20 1 0 -3.071076 -1.165421 -0.498440 21 6 0 -2.095432 0.778030 -0.696186 22 1 0 -3.101227 1.115455 -0.409137 23 1 0 -1.925803 1.192224 -1.698840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527450 0.9976252 0.9265405 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 648.9727492168 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005921 0.001004 0.000538 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490512811 A.U. after 12 cycles NFock= 12 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 -0.000196266 0.000436955 0.001057707 2 6 -0.000367691 -0.000448087 -0.000903722 3 6 0.000314637 0.000185997 0.000608191 4 6 -0.000079895 -0.000064189 -0.000601553 5 1 -0.000042901 0.000066081 -0.000051074 6 1 -0.000068262 0.000010086 0.000021586 7 6 0.001357863 -0.001046349 0.000755494 8 1 -0.000300348 0.000104910 -0.000250552 9 6 -0.002310798 0.000900821 -0.000334501 10 1 0.000332465 0.000126116 0.000257004 11 1 -0.000246291 -0.000039998 -0.000103696 12 1 0.000327690 -0.000112228 0.000200095 13 8 -0.000884572 0.000454901 0.000016762 14 8 0.001719931 0.000615675 0.000164620 15 6 0.000108008 -0.001052179 -0.000514000 16 1 0.000201309 0.000320308 -0.000039392 17 1 -0.000019951 -0.000324272 0.000045693 18 6 -0.000472527 -0.000415543 -0.000214293 19 1 0.000169889 -0.000068793 -0.000062456 20 1 0.000096189 -0.000156351 0.000233470 21 6 0.000532571 0.000312326 -0.000087471 22 1 0.000010206 0.000079884 -0.000120897 23 1 -0.000181256 0.000113928 -0.000077016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310798 RMS 0.000548666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202464 RMS 0.000207639 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00087 0.00341 0.00487 Eigenvalues --- 0.01345 0.01459 0.01499 0.01618 0.02297 Eigenvalues --- 0.02376 0.02529 0.02875 0.03200 0.03513 Eigenvalues --- 0.03613 0.04080 0.04362 0.04643 0.05183 Eigenvalues --- 0.05189 0.05477 0.07106 0.07199 0.07503 Eigenvalues --- 0.07511 0.07949 0.08524 0.09131 0.09459 Eigenvalues --- 0.09629 0.10217 0.10657 0.10966 0.11806 Eigenvalues --- 0.11868 0.12633 0.14565 0.18598 0.18977 Eigenvalues --- 0.23132 0.25514 0.25789 0.25888 0.28661 Eigenvalues --- 0.29192 0.29885 0.30415 0.31510 0.31908 Eigenvalues --- 0.31989 0.32765 0.33994 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.37918 0.38792 0.39282 Eigenvalues --- 0.41527 0.41591 0.43845 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56640 0.56162 -0.17345 0.17207 0.15402 D63 R13 D33 D3 D54 1 -0.15080 -0.12249 0.11736 -0.11647 -0.11361 RFO step: Lambda0=6.414241192D-07 Lambda=-1.52180965D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01564283 RMS(Int)= 0.00020907 Iteration 2 RMS(Cart)= 0.00024493 RMS(Int)= 0.00008100 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60944 0.00091 0.00000 0.00411 0.00408 2.61351 R2 2.66747 -0.00009 0.00000 -0.00005 -0.00011 2.66736 R3 2.05466 -0.00005 0.00000 -0.00047 -0.00047 2.05418 R4 4.38470 -0.00013 0.00000 -0.04198 -0.04199 4.34271 R5 2.05731 0.00005 0.00000 0.00042 0.00042 2.05773 R6 2.86035 0.00031 0.00000 0.00201 0.00205 2.86240 R7 2.61586 -0.00028 0.00000 -0.00341 -0.00343 2.61243 R8 4.31159 -0.00013 0.00000 0.04081 0.04079 4.35238 R9 2.05813 -0.00001 0.00000 -0.00034 -0.00034 2.05778 R10 2.86313 0.00019 0.00000 -0.00125 -0.00122 2.86191 R11 2.05398 0.00005 0.00000 0.00029 0.00029 2.05427 R12 2.04260 0.00003 0.00000 0.00112 0.00112 2.04372 R13 2.61236 0.00078 0.00000 0.00214 0.00218 2.61453 R14 2.62781 0.00007 0.00000 0.00650 0.00656 2.63436 R15 2.04442 -0.00001 0.00000 -0.00084 -0.00084 2.04358 R16 2.63861 -0.00120 0.00000 -0.00745 -0.00746 2.63114 R17 2.68888 -0.00065 0.00000 -0.00654 -0.00656 2.68232 R18 2.68038 0.00071 0.00000 0.00488 0.00479 2.68516 R19 2.06703 -0.00010 0.00000 -0.00112 -0.00112 2.06591 R20 2.08724 -0.00001 0.00000 0.00060 0.00060 2.08785 R21 2.07602 0.00000 0.00000 -0.00035 -0.00035 2.07567 R22 2.07555 0.00009 0.00000 0.00078 0.00078 2.07633 R23 2.94493 -0.00033 0.00000 -0.00155 -0.00145 2.94348 R24 2.07687 -0.00005 0.00000 -0.00064 -0.00064 2.07623 R25 2.07496 0.00005 0.00000 0.00044 0.00044 2.07540 A1 2.07025 -0.00020 0.00000 -0.00201 -0.00204 2.06821 A2 2.09750 0.00012 0.00000 -0.00011 -0.00011 2.09739 A3 2.09003 0.00007 0.00000 0.00042 0.00042 2.09045 A4 1.69546 -0.00012 0.00000 0.00476 0.00480 1.70026 A5 2.07978 0.00002 0.00000 -0.00244 -0.00249 2.07729 A6 2.10301 -0.00008 0.00000 0.00083 0.00077 2.10379 A7 1.72907 0.00013 0.00000 0.00531 0.00532 1.73440 A8 1.64552 0.00006 0.00000 0.00177 0.00171 1.64723 A9 2.02739 0.00004 0.00000 -0.00316 -0.00312 2.02426 A10 1.70668 -0.00001 0.00000 -0.01032 -0.01027 1.69641 A11 2.07442 -0.00002 0.00000 0.00266 0.00257 2.07699 A12 2.10825 -0.00004 0.00000 -0.00023 -0.00028 2.10797 A13 1.74070 -0.00014 0.00000 -0.00419 -0.00417 1.73653 A14 1.64123 0.00003 0.00000 0.00068 0.00061 1.64184 A15 2.01984 0.00010 0.00000 0.00350 0.00355 2.02339 A16 2.06674 0.00023 0.00000 0.00281 0.00280 2.06954 A17 2.09111 -0.00010 0.00000 -0.00109 -0.00110 2.09002 A18 2.09626 -0.00010 0.00000 -0.00003 -0.00004 2.09622 A19 1.53547 0.00013 0.00000 0.01274 0.01282 1.54829 A20 1.85796 0.00005 0.00000 0.01217 0.01213 1.87009 A21 1.77850 0.00009 0.00000 0.00388 0.00402 1.78251 A22 2.22802 -0.00007 0.00000 -0.00704 -0.00731 2.22072 A23 2.03438 0.00011 0.00000 -0.00079 -0.00097 2.03341 A24 1.90698 -0.00017 0.00000 -0.00692 -0.00702 1.89996 A25 1.87869 -0.00015 0.00000 -0.01208 -0.01208 1.86662 A26 1.55446 -0.00001 0.00000 -0.01338 -0.01325 1.54121 A27 1.79852 -0.00031 0.00000 -0.01372 -0.01369 1.78483 A28 2.21304 0.00002 0.00000 0.00972 0.00937 2.22242 A29 1.89664 0.00028 0.00000 0.00477 0.00450 1.90114 A30 2.02776 -0.00006 0.00000 0.00786 0.00758 2.03534 A31 1.84656 -0.00022 0.00000 -0.00275 -0.00302 1.84354 A32 1.85141 -0.00032 0.00000 -0.00856 -0.00894 1.84246 A33 1.87245 0.00039 0.00000 -0.00151 -0.00185 1.87059 A34 1.90936 -0.00001 0.00000 0.00420 0.00429 1.91365 A35 1.91783 -0.00023 0.00000 0.00009 0.00016 1.91798 A36 1.91761 -0.00046 0.00000 -0.00704 -0.00696 1.91065 A37 1.91685 0.00024 0.00000 0.00214 0.00223 1.91907 A38 1.92891 0.00007 0.00000 0.00201 0.00201 1.93092 A39 1.91932 0.00003 0.00000 0.00294 0.00295 1.92228 A40 1.88974 -0.00007 0.00000 -0.00297 -0.00294 1.88680 A41 1.96707 0.00025 0.00000 0.00208 0.00200 1.96907 A42 1.83738 0.00008 0.00000 0.00045 0.00044 1.83782 A43 1.93702 -0.00012 0.00000 -0.00019 -0.00018 1.93684 A44 1.90815 -0.00019 0.00000 -0.00256 -0.00254 1.90560 A45 1.96979 -0.00009 0.00000 -0.00057 -0.00064 1.96916 A46 1.88228 0.00010 0.00000 0.00273 0.00275 1.88502 A47 1.92582 0.00004 0.00000 -0.00251 -0.00249 1.92333 A48 1.90484 -0.00006 0.00000 0.00055 0.00057 1.90541 A49 1.93740 0.00000 0.00000 -0.00074 -0.00072 1.93668 A50 1.83803 0.00003 0.00000 0.00080 0.00079 1.83882 D1 -1.15605 -0.00001 0.00000 0.00192 0.00193 -1.15412 D2 -2.98142 -0.00010 0.00000 -0.00656 -0.00657 -2.98799 D3 0.57656 -0.00003 0.00000 0.00713 0.00710 0.58367 D4 1.74472 -0.00002 0.00000 -0.00592 -0.00591 1.73881 D5 -0.08065 -0.00011 0.00000 -0.01441 -0.01441 -0.09506 D6 -2.80585 -0.00004 0.00000 -0.00072 -0.00074 -2.80659 D7 0.02271 -0.00006 0.00000 -0.01925 -0.01925 0.00346 D8 2.90795 0.00002 0.00000 -0.01194 -0.01194 2.89601 D9 -2.87911 -0.00005 0.00000 -0.01136 -0.01137 -2.89048 D10 0.00613 0.00002 0.00000 -0.00405 -0.00406 0.00207 D11 -3.05371 -0.00005 0.00000 0.00594 0.00601 -3.04771 D12 0.98102 -0.00003 0.00000 0.00660 0.00662 0.98764 D13 -1.01636 0.00010 0.00000 0.00817 0.00818 -1.00818 D14 -0.93920 -0.00003 0.00000 0.00595 0.00601 -0.93320 D15 3.09553 -0.00001 0.00000 0.00660 0.00662 3.10215 D16 1.09815 0.00012 0.00000 0.00817 0.00818 1.10633 D17 1.10922 0.00004 0.00000 0.00397 0.00408 1.11330 D18 -1.13923 0.00006 0.00000 0.00463 0.00469 -1.13454 D19 -3.13661 0.00019 0.00000 0.00619 0.00625 -3.13036 D20 -0.57889 0.00009 0.00000 0.01383 0.01382 -0.56507 D21 1.52656 0.00001 0.00000 0.01602 0.01601 1.54257 D22 -2.75764 0.00012 0.00000 0.01717 0.01716 -2.74047 D23 1.18183 -0.00004 0.00000 0.02067 0.02067 1.20251 D24 -2.99591 -0.00011 0.00000 0.02286 0.02286 -2.97304 D25 -0.99692 0.00000 0.00000 0.02400 0.02402 -0.97290 D26 2.96714 0.00015 0.00000 0.02700 0.02699 2.99413 D27 -1.21060 0.00008 0.00000 0.02919 0.02918 -1.18142 D28 0.78839 0.00019 0.00000 0.03033 0.03033 0.81872 D29 1.14551 0.00018 0.00000 0.00533 0.00530 1.15081 D30 -1.73895 0.00010 0.00000 -0.00185 -0.00188 -1.74082 D31 2.98990 0.00001 0.00000 -0.00513 -0.00513 2.98477 D32 0.10544 -0.00007 0.00000 -0.01230 -0.01231 0.09313 D33 -0.59021 0.00016 0.00000 0.01104 0.01107 -0.57914 D34 2.80852 0.00008 0.00000 0.00386 0.00389 2.81241 D35 -1.01075 -0.00009 0.00000 0.00517 0.00512 -1.00563 D36 3.02850 -0.00008 0.00000 0.00280 0.00278 3.03128 D37 0.99184 0.00002 0.00000 -0.00060 -0.00064 0.99120 D38 -3.12566 -0.00003 0.00000 0.00640 0.00635 -3.11931 D39 0.91358 -0.00002 0.00000 0.00403 0.00401 0.91759 D40 -1.12307 0.00008 0.00000 0.00064 0.00059 -1.12249 D41 1.11587 -0.00012 0.00000 0.00334 0.00326 1.11913 D42 -1.12806 -0.00011 0.00000 0.00097 0.00092 -1.12715 D43 3.11847 -0.00001 0.00000 -0.00242 -0.00250 3.11596 D44 2.69797 -0.00003 0.00000 0.01354 0.01354 2.71151 D45 -1.58629 0.00005 0.00000 0.01400 0.01400 -1.57229 D46 0.52670 -0.00007 0.00000 0.01006 0.01006 0.53676 D47 0.92568 -0.00003 0.00000 0.02533 0.02533 0.95101 D48 2.92460 0.00005 0.00000 0.02579 0.02579 2.95039 D49 -1.24560 -0.00008 0.00000 0.02185 0.02185 -1.22375 D50 -0.86914 0.00009 0.00000 0.02906 0.02907 -0.84008 D51 1.12978 0.00017 0.00000 0.02952 0.02953 1.15931 D52 -3.04042 0.00004 0.00000 0.02558 0.02559 -3.01483 D53 0.01740 -0.00004 0.00000 -0.00715 -0.00715 0.01025 D54 1.80640 -0.00017 0.00000 -0.03044 -0.03056 1.77585 D55 -1.91900 0.00026 0.00000 0.01230 0.01233 -1.90667 D56 -1.73579 -0.00022 0.00000 -0.03130 -0.03118 -1.76696 D57 0.05322 -0.00035 0.00000 -0.05459 -0.05458 -0.00136 D58 2.61100 0.00008 0.00000 -0.01185 -0.01169 2.59931 D59 1.92552 0.00001 0.00000 0.00005 0.00009 1.92561 D60 -2.56866 -0.00011 0.00000 -0.02324 -0.02331 -2.59197 D61 -0.01087 0.00031 0.00000 0.01950 0.01957 0.00870 D62 2.14952 -0.00012 0.00000 0.02443 0.02440 2.17393 D63 -2.49782 0.00010 0.00000 0.04081 0.04091 -2.45690 D64 0.18865 -0.00016 0.00000 0.01153 0.01156 0.20021 D65 -2.16190 -0.00004 0.00000 -0.02319 -0.02310 -2.18500 D66 -0.17230 -0.00025 0.00000 -0.04141 -0.04135 -0.21365 D67 2.45509 0.00015 0.00000 -0.00293 -0.00284 2.45225 D68 -0.29330 -0.00005 0.00000 -0.03776 -0.03776 -0.33106 D69 -2.37270 0.00028 0.00000 -0.03078 -0.03073 -2.40344 D70 1.78989 0.00035 0.00000 -0.03603 -0.03609 1.75381 D71 0.28742 0.00025 0.00000 0.04881 0.04878 0.33620 D72 2.36151 0.00022 0.00000 0.04906 0.04901 2.41052 D73 -1.79640 0.00016 0.00000 0.04840 0.04843 -1.74797 D74 0.03895 0.00002 0.00000 -0.02033 -0.02033 0.01862 D75 -2.05356 0.00000 0.00000 -0.02378 -0.02378 -2.07734 D76 2.21138 0.00001 0.00000 -0.02465 -0.02466 2.18672 D77 -2.12257 -0.00011 0.00000 -0.02558 -0.02558 -2.14815 D78 2.06810 -0.00013 0.00000 -0.02904 -0.02902 2.03908 D79 0.04986 -0.00012 0.00000 -0.02991 -0.02991 0.01995 D80 2.14142 -0.00003 0.00000 -0.02450 -0.02451 2.11691 D81 0.04890 -0.00005 0.00000 -0.02795 -0.02795 0.02095 D82 -1.96934 -0.00004 0.00000 -0.02882 -0.02884 -1.99818 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.067005 0.001800 NO RMS Displacement 0.015682 0.001200 NO Predicted change in Energy=-7.917390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788609 -0.704273 1.530890 2 6 0 1.105693 -1.365698 0.358417 3 6 0 1.115213 1.366951 0.358900 4 6 0 0.795807 0.707217 1.531021 5 1 0 0.321582 -1.241772 2.352235 6 1 0 0.335848 1.248901 2.353664 7 6 0 -0.716214 -0.687305 -0.866954 8 1 0 -0.388579 -1.336219 -1.667698 9 6 0 -0.720777 0.696218 -0.859257 10 1 0 -0.396824 1.357558 -1.651180 11 1 0 0.980668 2.446293 0.307043 12 1 0 0.963675 -2.443991 0.305209 13 8 0 -1.778994 -1.145775 -0.089995 14 8 0 -1.777995 1.139975 -0.069329 15 6 0 -2.584667 -0.005710 0.166720 16 1 0 -2.910419 -0.013321 1.210264 17 1 0 -3.455660 -0.000134 -0.512996 18 6 0 2.112550 0.776294 -0.615795 19 1 0 1.926814 1.162165 -1.627269 20 1 0 3.112515 1.142303 -0.344953 21 6 0 2.117490 -0.781288 -0.605481 22 1 0 3.113821 -1.136985 -0.308942 23 1 0 1.954419 -1.181429 -1.615160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383010 0.000000 3 C 2.402123 2.732665 0.000000 4 C 1.411508 2.401667 1.382439 0.000000 5 H 1.087027 2.146042 3.377672 2.167450 0.000000 6 H 2.167219 3.377840 2.144861 1.087073 2.490714 7 C 2.830978 2.298064 3.012774 3.159301 3.427482 8 H 3.466424 2.517710 3.698056 3.976205 4.083272 9 C 3.154746 3.011681 2.303183 2.830826 3.893070 10 H 3.972652 3.702994 2.515306 3.460017 4.827003 11 H 3.385373 3.814387 1.088931 2.134638 4.268375 12 H 2.135313 1.088906 3.814331 3.385395 2.459254 13 O 3.068351 2.927603 3.858981 3.562425 3.222751 14 O 3.542514 3.844089 2.933522 3.061512 3.993108 15 C 3.705123 3.937648 3.950980 3.714456 3.840652 16 H 3.776642 4.322467 4.340010 3.789218 3.641294 17 H 4.763098 4.840461 4.849949 4.770044 4.900895 18 C 2.924577 2.559488 1.514459 2.519405 4.011154 19 H 3.840972 3.317722 2.155342 3.385402 4.918550 20 H 3.511292 3.288181 2.129575 3.012592 4.554991 21 C 2.517129 1.514717 2.559202 2.920125 3.490761 22 H 2.996470 2.128440 3.272635 3.487081 3.858684 23 H 3.388867 2.156224 3.330978 3.848093 4.290690 6 7 8 9 10 6 H 0.000000 7 C 3.902321 0.000000 8 H 4.835183 1.081492 0.000000 9 C 3.427065 1.383552 2.212404 0.000000 10 H 4.072762 2.213253 2.693841 1.081416 0.000000 11 H 2.457275 3.751948 4.481276 2.705168 2.630108 12 H 4.269401 2.698506 2.635927 3.748902 4.486668 13 O 4.022251 1.394046 2.111557 2.259320 3.257971 14 O 3.217311 2.258880 3.258343 1.392342 2.111215 15 C 3.858261 2.241466 3.155653 2.240405 3.154349 16 H 3.665899 3.095743 4.048753 3.095302 4.047880 17 H 4.914606 2.846411 3.539131 2.843305 3.534864 18 C 3.492523 3.194857 3.438729 2.844896 2.776122 19 H 4.287951 3.314244 3.406553 2.795834 2.331961 20 H 3.873471 4.275408 4.488918 3.893280 3.750736 21 C 4.006551 2.847294 2.777884 3.209858 3.462647 22 H 4.527589 3.896506 3.762010 4.285747 4.510985 23 H 4.927255 2.817135 2.348693 3.354641 3.460649 11 12 13 14 15 11 H 0.000000 12 H 4.890313 0.000000 13 O 4.547123 3.060030 0.000000 14 O 3.075442 4.527896 2.285844 0.000000 15 C 4.329391 4.307565 1.419422 1.420927 0.000000 16 H 4.691063 4.662176 2.062340 2.061513 1.093232 17 H 5.132102 5.115898 2.074279 2.076354 1.104841 18 C 2.218487 3.540960 4.372063 3.945533 4.825734 19 H 2.507138 4.203150 4.628479 4.019114 4.993575 20 H 2.582684 4.231043 5.406216 4.898271 5.834177 21 C 3.541517 2.219285 3.947299 4.376473 4.827846 22 H 4.215408 2.590092 4.897720 5.401095 5.829134 23 H 4.219410 2.502689 4.033085 4.659337 5.016045 16 17 18 19 20 16 H 0.000000 17 H 1.807508 0.000000 18 C 5.402611 5.623022 0.000000 19 H 5.729938 5.618146 1.098397 0.000000 20 H 6.326919 6.668907 1.098748 1.746601 0.000000 21 C 5.400609 5.628388 1.557623 2.203955 2.181319 22 H 6.313642 6.670244 2.181132 2.903974 2.279574 23 H 5.745794 5.646165 2.203727 2.343788 2.890388 21 22 23 21 C 0.000000 22 H 1.098695 0.000000 23 H 1.098252 1.747111 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 -0.813721 0.694332 1.471316 2 6 0 -1.097499 1.364831 0.295469 3 6 0 -1.111049 -1.367728 0.275615 4 6 0 -0.822996 -0.717107 1.460880 5 1 0 -0.368646 1.225036 2.309104 6 1 0 -0.386608 -1.265553 2.291843 7 6 0 0.756386 0.692360 -0.884357 8 1 0 0.451829 1.347651 -1.689009 9 6 0 0.758701 -0.691188 -0.886701 10 1 0 0.455655 -1.346185 -1.692059 11 1 0 -0.976717 -2.446887 0.219545 12 1 0 -0.952487 2.443245 0.254103 13 8 0 1.798092 1.143366 -0.075157 14 8 0 1.793163 -1.142469 -0.071319 15 6 0 2.594730 0.000111 0.195204 16 1 0 2.891700 -0.000444 1.247328 17 1 0 3.484059 -0.001958 -0.460358 18 6 0 -2.080361 -0.768302 -0.721736 19 1 0 -1.867473 -1.147087 -1.730535 20 1 0 -3.087926 -1.134608 -0.481154 21 6 0 -2.083291 0.789168 -0.700119 22 1 0 -3.086869 1.144356 -0.428449 23 1 0 -1.891953 1.196399 -1.701973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9558559 0.9982949 0.9265161 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 649.1514407127 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004448 -0.000269 0.002017 Ang= -0.56 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) = -500.490571280 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048994 -0.000017069 -0.000181982 2 6 -0.000053250 0.000069797 0.000160184 3 6 0.000016490 0.000118217 -0.000085904 4 6 -0.000040868 -0.000110079 0.000213651 5 1 -0.000041245 0.000009925 -0.000013207 6 1 -0.000027292 -0.000015968 -0.000023258 7 6 -0.000192307 -0.000031140 -0.000028998 8 1 -0.000049767 0.000014356 -0.000021673 9 6 0.000684837 0.000027211 -0.000078064 10 1 0.000005012 -0.000020506 -0.000022019 11 1 0.000041937 0.000015747 0.000031012 12 1 0.000038563 -0.000003355 0.000032554 13 8 0.000231613 -0.000305666 -0.000095177 14 8 -0.000780479 -0.000175818 -0.000194746 15 6 0.000050960 0.000416896 0.000326725 16 1 0.000045763 -0.000096166 0.000065516 17 1 0.000102052 0.000117404 -0.000001749 18 6 0.000051559 -0.000002728 -0.000049895 19 1 0.000007470 0.000018340 -0.000005633 20 1 -0.000025959 -0.000010670 -0.000003312 21 6 -0.000091256 -0.000015786 -0.000017553 22 1 0.000000432 -0.000040244 -0.000009146 23 1 -0.000023258 0.000037303 0.000002676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780479 RMS 0.000163919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391939 RMS 0.000066397 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00064 0.00199 0.00341 0.00512 Eigenvalues --- 0.01345 0.01460 0.01499 0.01618 0.02301 Eigenvalues --- 0.02381 0.02528 0.02875 0.03201 0.03524 Eigenvalues --- 0.03617 0.04080 0.04362 0.04643 0.05182 Eigenvalues --- 0.05189 0.05478 0.07091 0.07198 0.07503 Eigenvalues --- 0.07507 0.07952 0.08524 0.09133 0.09443 Eigenvalues --- 0.09628 0.10258 0.10659 0.10964 0.11807 Eigenvalues --- 0.11868 0.12617 0.14565 0.18591 0.18975 Eigenvalues --- 0.23041 0.25514 0.25730 0.25891 0.28662 Eigenvalues --- 0.29041 0.29883 0.30415 0.31510 0.31909 Eigenvalues --- 0.31968 0.32776 0.34002 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37926 0.38792 0.39289 Eigenvalues --- 0.41532 0.41567 0.43846 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56630 -0.56178 0.17393 -0.17140 -0.15505 D63 R13 D33 D3 D54 1 0.15327 0.12235 -0.11721 0.11650 0.11442 RFO step: Lambda0=2.261237068D-08 Lambda=-2.92573587D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01092177 RMS(Int)= 0.00010506 Iteration 2 RMS(Cart)= 0.00013781 RMS(Int)= 0.00002855 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61351 -0.00014 0.00000 -0.00044 -0.00044 2.61307 R2 2.66736 -0.00003 0.00000 -0.00018 -0.00018 2.66719 R3 2.05418 0.00000 0.00000 0.00009 0.00009 2.05427 R4 4.34271 -0.00006 0.00000 0.00698 0.00698 4.34970 R5 2.05773 0.00000 0.00000 0.00002 0.00002 2.05776 R6 2.86240 -0.00001 0.00000 -0.00017 -0.00016 2.86224 R7 2.61243 0.00018 0.00000 0.00069 0.00069 2.61312 R8 4.35238 0.00000 0.00000 -0.00576 -0.00577 4.34662 R9 2.05778 0.00001 0.00000 0.00000 0.00000 2.05778 R10 2.86191 0.00003 0.00000 0.00040 0.00040 2.86232 R11 2.05427 -0.00001 0.00000 0.00001 0.00001 2.05428 R12 2.04372 -0.00001 0.00000 -0.00018 -0.00018 2.04354 R13 2.61453 0.00002 0.00000 -0.00023 -0.00025 2.61429 R14 2.63436 -0.00005 0.00000 -0.00239 -0.00238 2.63199 R15 2.04358 0.00001 0.00000 -0.00001 -0.00001 2.04357 R16 2.63114 0.00039 0.00000 0.00105 0.00103 2.63218 R17 2.68232 0.00028 0.00000 0.00223 0.00224 2.68456 R18 2.68516 -0.00028 0.00000 -0.00109 -0.00109 2.68407 R19 2.06591 0.00005 0.00000 0.00056 0.00056 2.06647 R20 2.08785 -0.00008 0.00000 -0.00050 -0.00050 2.08735 R21 2.07567 0.00001 0.00000 -0.00011 -0.00011 2.07556 R22 2.07633 -0.00003 0.00000 -0.00006 -0.00006 2.07628 R23 2.94348 0.00004 0.00000 -0.00005 -0.00004 2.94344 R24 2.07623 0.00001 0.00000 0.00007 0.00007 2.07630 R25 2.07540 -0.00001 0.00000 0.00011 0.00011 2.07551 A1 2.06821 0.00006 0.00000 0.00071 0.00071 2.06892 A2 2.09739 -0.00003 0.00000 -0.00062 -0.00062 2.09677 A3 2.09045 -0.00003 0.00000 -0.00022 -0.00022 2.09024 A4 1.70026 0.00001 0.00000 -0.00193 -0.00192 1.69833 A5 2.07729 -0.00001 0.00000 -0.00023 -0.00023 2.07706 A6 2.10379 0.00002 0.00000 0.00197 0.00195 2.10574 A7 1.73440 0.00000 0.00000 0.00173 0.00173 1.73613 A8 1.64723 -0.00002 0.00000 -0.00292 -0.00293 1.64430 A9 2.02426 0.00000 0.00000 -0.00040 -0.00039 2.02388 A10 1.69641 -0.00003 0.00000 0.00246 0.00246 1.69887 A11 2.07699 0.00000 0.00000 -0.00009 -0.00010 2.07689 A12 2.10797 -0.00001 0.00000 -0.00176 -0.00177 2.10620 A13 1.73653 0.00005 0.00000 -0.00046 -0.00045 1.73607 A14 1.64184 -0.00003 0.00000 0.00194 0.00193 1.64377 A15 2.02339 0.00001 0.00000 0.00020 0.00022 2.02360 A16 2.06954 -0.00004 0.00000 -0.00061 -0.00062 2.06892 A17 2.09002 0.00001 0.00000 0.00025 0.00025 2.09027 A18 2.09622 0.00002 0.00000 0.00040 0.00040 2.09663 A19 1.54829 0.00005 0.00000 -0.00250 -0.00250 1.54579 A20 1.87009 -0.00002 0.00000 -0.00194 -0.00196 1.86813 A21 1.78251 -0.00011 0.00000 0.00203 0.00208 1.78459 A22 2.22072 -0.00004 0.00000 0.00035 0.00036 2.22107 A23 2.03341 -0.00002 0.00000 -0.00065 -0.00063 2.03278 A24 1.89996 0.00008 0.00000 0.00172 0.00168 1.90164 A25 1.86662 0.00003 0.00000 0.00202 0.00201 1.86863 A26 1.54121 0.00004 0.00000 0.00441 0.00442 1.54563 A27 1.78483 0.00005 0.00000 0.00055 0.00059 1.78542 A28 2.22242 0.00000 0.00000 -0.00149 -0.00150 2.22092 A29 1.90114 -0.00011 0.00000 0.00027 0.00021 1.90135 A30 2.03534 0.00006 0.00000 -0.00273 -0.00271 2.03263 A31 1.84354 -0.00002 0.00000 0.00341 0.00326 1.84680 A32 1.84246 0.00007 0.00000 0.00480 0.00458 1.84705 A33 1.87059 0.00004 0.00000 0.00205 0.00191 1.87250 A34 1.91365 -0.00003 0.00000 -0.00171 -0.00168 1.91198 A35 1.91798 0.00000 0.00000 0.00006 0.00010 1.91808 A36 1.91065 0.00010 0.00000 0.00155 0.00158 1.91223 A37 1.91907 -0.00017 0.00000 -0.00098 -0.00094 1.91813 A38 1.93092 0.00006 0.00000 -0.00088 -0.00089 1.93003 A39 1.92228 0.00001 0.00000 0.00036 0.00037 1.92265 A40 1.88680 0.00002 0.00000 -0.00067 -0.00065 1.88615 A41 1.96907 -0.00004 0.00000 0.00012 0.00008 1.96915 A42 1.83782 -0.00001 0.00000 0.00044 0.00043 1.83825 A43 1.93684 0.00003 0.00000 -0.00021 -0.00020 1.93664 A44 1.90560 0.00000 0.00000 -0.00003 -0.00002 1.90558 A45 1.96916 0.00004 0.00000 0.00008 0.00004 1.96920 A46 1.88502 -0.00003 0.00000 0.00074 0.00076 1.88578 A47 1.92333 0.00000 0.00000 -0.00041 -0.00040 1.92294 A48 1.90541 -0.00001 0.00000 0.00003 0.00004 1.90545 A49 1.93668 -0.00002 0.00000 0.00000 0.00001 1.93669 A50 1.83882 0.00001 0.00000 -0.00045 -0.00046 1.83836 D1 -1.15412 -0.00002 0.00000 0.00169 0.00171 -1.15241 D2 -2.98799 -0.00002 0.00000 0.00090 0.00090 -2.98708 D3 0.58367 -0.00003 0.00000 -0.00251 -0.00251 0.58115 D4 1.73881 -0.00002 0.00000 0.00109 0.00110 1.73991 D5 -0.09506 -0.00002 0.00000 0.00029 0.00029 -0.09477 D6 -2.80659 -0.00004 0.00000 -0.00311 -0.00312 -2.80971 D7 0.00346 0.00000 0.00000 -0.00251 -0.00251 0.00095 D8 2.89601 -0.00001 0.00000 -0.00228 -0.00228 2.89372 D9 -2.89048 0.00000 0.00000 -0.00184 -0.00184 -2.89232 D10 0.00207 -0.00001 0.00000 -0.00162 -0.00162 0.00045 D11 -3.04771 0.00000 0.00000 0.00714 0.00715 -3.04056 D12 0.98764 0.00002 0.00000 0.00814 0.00813 0.99577 D13 -1.00818 -0.00001 0.00000 0.00607 0.00609 -1.00208 D14 -0.93320 -0.00001 0.00000 0.00681 0.00682 -0.92638 D15 3.10215 0.00002 0.00000 0.00781 0.00780 3.10995 D16 1.10633 -0.00002 0.00000 0.00574 0.00576 1.11210 D17 1.11330 -0.00001 0.00000 0.00604 0.00605 1.11935 D18 -1.13454 0.00001 0.00000 0.00704 0.00703 -1.12751 D19 -3.13036 -0.00003 0.00000 0.00497 0.00500 -3.12536 D20 -0.56507 0.00003 0.00000 0.01252 0.01252 -0.55255 D21 1.54257 0.00003 0.00000 0.01312 0.01312 1.55569 D22 -2.74047 0.00002 0.00000 0.01277 0.01278 -2.72769 D23 1.20251 0.00003 0.00000 0.00883 0.00882 1.21133 D24 -2.97304 0.00003 0.00000 0.00943 0.00942 -2.96362 D25 -0.97290 0.00003 0.00000 0.00908 0.00908 -0.96382 D26 2.99413 0.00002 0.00000 0.00919 0.00919 3.00332 D27 -1.18142 0.00002 0.00000 0.00979 0.00979 -1.17163 D28 0.81872 0.00001 0.00000 0.00945 0.00945 0.82817 D29 1.15081 -0.00002 0.00000 0.00136 0.00134 1.15215 D30 -1.74082 -0.00001 0.00000 0.00115 0.00114 -1.73969 D31 2.98477 0.00001 0.00000 0.00228 0.00228 2.98704 D32 0.09313 0.00002 0.00000 0.00208 0.00208 0.09521 D33 -0.57914 0.00003 0.00000 -0.00208 -0.00208 -0.58122 D34 2.81241 0.00004 0.00000 -0.00229 -0.00228 2.81013 D35 -1.00563 0.00004 0.00000 0.00842 0.00844 -0.99719 D36 3.03128 0.00002 0.00000 0.00798 0.00798 3.03925 D37 0.99120 -0.00005 0.00000 0.00973 0.00969 1.00089 D38 -3.11931 0.00004 0.00000 0.00797 0.00798 -3.11133 D39 0.91759 0.00002 0.00000 0.00752 0.00752 0.92511 D40 -1.12249 -0.00005 0.00000 0.00927 0.00924 -1.11325 D41 1.11913 0.00003 0.00000 0.00740 0.00740 1.12654 D42 -1.12715 0.00001 0.00000 0.00695 0.00694 -1.12021 D43 3.11596 -0.00006 0.00000 0.00870 0.00866 3.12462 D44 2.71151 -0.00002 0.00000 0.01217 0.01216 2.72367 D45 -1.57229 -0.00002 0.00000 0.01251 0.01251 -1.55978 D46 0.53676 -0.00003 0.00000 0.01208 0.01208 0.54884 D47 0.95101 0.00003 0.00000 0.00840 0.00840 0.95941 D48 2.95039 0.00003 0.00000 0.00874 0.00875 2.95914 D49 -1.22375 0.00002 0.00000 0.00831 0.00832 -1.21543 D50 -0.84008 -0.00001 0.00000 0.00788 0.00788 -0.83220 D51 1.15931 -0.00001 0.00000 0.00822 0.00823 1.16753 D52 -3.01483 -0.00002 0.00000 0.00780 0.00780 -3.00703 D53 0.01025 0.00000 0.00000 -0.00943 -0.00943 0.00081 D54 1.77585 0.00007 0.00000 -0.00252 -0.00252 1.77332 D55 -1.90667 -0.00002 0.00000 -0.01115 -0.01116 -1.91783 D56 -1.76696 -0.00005 0.00000 -0.00461 -0.00460 -1.77156 D57 -0.00136 0.00002 0.00000 0.00231 0.00231 0.00095 D58 2.59931 -0.00006 0.00000 -0.00632 -0.00633 2.59298 D59 1.92561 -0.00010 0.00000 -0.00724 -0.00722 1.91840 D60 -2.59197 -0.00003 0.00000 -0.00033 -0.00031 -2.59228 D61 0.00870 -0.00012 0.00000 -0.00896 -0.00895 -0.00025 D62 2.17393 -0.00006 0.00000 -0.01211 -0.01214 2.16179 D63 -2.45690 -0.00005 0.00000 -0.01410 -0.01409 -2.47099 D64 0.20021 -0.00002 0.00000 -0.01153 -0.01154 0.18867 D65 -2.18500 0.00014 0.00000 0.02266 0.02271 -2.16229 D66 -0.21365 0.00015 0.00000 0.02530 0.02532 -0.18833 D67 2.45225 0.00006 0.00000 0.01801 0.01803 2.47029 D68 -0.33106 0.00010 0.00000 0.02740 0.02739 -0.30367 D69 -2.40344 -0.00002 0.00000 0.02530 0.02532 -2.37812 D70 1.75381 -0.00008 0.00000 0.02746 0.02744 1.78125 D71 0.33620 -0.00017 0.00000 -0.03265 -0.03265 0.30355 D72 2.41052 -0.00013 0.00000 -0.03266 -0.03268 2.37784 D73 -1.74797 -0.00010 0.00000 -0.03339 -0.03336 -1.78133 D74 0.01862 -0.00001 0.00000 -0.01604 -0.01604 0.00258 D75 -2.07734 0.00000 0.00000 -0.01706 -0.01705 -2.09439 D76 2.18672 0.00000 0.00000 -0.01652 -0.01653 2.17019 D77 -2.14815 -0.00001 0.00000 -0.01644 -0.01644 -2.16459 D78 2.03908 0.00000 0.00000 -0.01746 -0.01745 2.02163 D79 0.01995 0.00000 0.00000 -0.01692 -0.01692 0.00303 D80 2.11691 -0.00002 0.00000 -0.01683 -0.01683 2.10008 D81 0.02095 -0.00001 0.00000 -0.01784 -0.01784 0.00311 D82 -1.99818 0.00000 0.00000 -0.01731 -0.01732 -2.01549 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.058318 0.001800 NO RMS Displacement 0.010924 0.001200 NO Predicted change in Energy=-1.482242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785630 -0.705976 1.529302 2 6 0 1.108021 -1.366698 0.358155 3 6 0 1.107946 1.366044 0.357959 4 6 0 0.786164 0.705438 1.529369 5 1 0 0.318863 -1.245456 2.349559 6 1 0 0.320182 1.245221 2.349877 7 6 0 -0.716914 -0.690963 -0.871108 8 1 0 -0.388699 -1.345023 -1.667284 9 6 0 -0.716663 0.692458 -0.869920 10 1 0 -0.388921 1.347647 -1.665386 11 1 0 0.970707 2.445023 0.305602 12 1 0 0.970113 -2.445560 0.305407 13 8 0 -1.780567 -1.143871 -0.094338 14 8 0 -1.780527 1.144070 -0.092500 15 6 0 -2.579368 0.000061 0.172989 16 1 0 -2.879559 -0.000901 1.224507 17 1 0 -3.467110 0.000617 -0.484279 18 6 0 2.114835 0.778423 -0.609052 19 1 0 1.941546 1.170129 -1.620429 20 1 0 3.112289 1.140642 -0.324333 21 6 0 2.116271 -0.779179 -0.607432 22 1 0 3.113559 -1.138828 -0.318847 23 1 0 1.946774 -1.173346 -1.618465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382778 0.000000 3 C 2.401915 2.732743 0.000000 4 C 1.411414 2.401892 1.382804 0.000000 5 H 1.087075 2.145497 3.377729 2.167272 0.000000 6 H 2.167292 3.377835 2.145439 1.087078 2.490678 7 C 2.831931 2.301759 3.011976 3.157764 3.428264 8 H 3.464908 2.518540 3.700194 3.975334 4.079900 9 C 3.157335 3.012934 2.300131 2.831121 3.897803 10 H 3.975294 3.701787 2.516918 3.464061 4.831658 11 H 3.385334 3.814556 1.088932 2.134905 4.268758 12 H 2.134972 1.088918 3.814457 3.385367 2.458238 13 O 3.068115 2.932294 3.853279 3.555908 3.223439 14 O 3.555006 3.853668 2.931802 3.067696 4.010103 15 C 3.696118 3.936897 3.936548 3.696503 3.832560 16 H 3.744815 4.303111 4.303445 3.745581 3.611726 17 H 4.758107 4.848822 4.848185 4.758350 4.890494 18 C 2.922804 2.559435 1.514673 2.518638 4.009361 19 H 3.844049 3.323410 2.155757 3.387045 4.922292 20 H 3.501329 3.281712 2.129253 3.006073 4.543830 21 C 2.518252 1.514631 2.559429 2.922189 3.491688 22 H 3.003709 2.128953 3.279471 3.497711 3.865499 23 H 3.387496 2.155904 3.325415 3.845219 4.289581 6 7 8 9 10 6 H 0.000000 7 C 3.898605 0.000000 8 H 4.832127 1.081395 0.000000 9 C 3.427490 1.383421 2.212392 0.000000 10 H 4.078683 2.212326 2.692670 1.081413 0.000000 11 H 2.458001 3.750616 4.483828 2.701954 2.633935 12 H 4.268974 2.703490 2.636107 3.751502 4.485468 13 O 4.011869 1.392788 2.109957 2.259541 3.257689 14 O 3.223106 2.259391 3.257716 1.392889 2.109971 15 C 3.833621 2.244190 3.161469 2.244269 3.161277 16 H 3.613532 3.089469 4.046418 3.089577 4.046398 17 H 4.891325 2.862080 3.561863 2.862223 3.561566 18 C 3.491982 3.201026 3.449139 2.844789 2.776446 19 H 4.289264 3.330549 3.429027 2.803125 2.337651 20 H 3.867583 4.279782 4.498773 3.893508 3.754963 21 C 4.008716 2.846796 2.778190 3.203144 3.452339 22 H 4.539684 3.895908 3.758538 4.281108 4.501454 23 H 4.923719 2.808286 2.342283 3.336981 3.437016 11 12 13 14 15 11 H 0.000000 12 H 4.890583 0.000000 13 O 4.539782 3.069272 0.000000 14 O 3.069242 4.539801 2.287942 0.000000 15 C 4.312593 4.312472 1.420608 1.420348 0.000000 16 H 4.653114 4.651997 2.062405 2.062362 1.093528 17 H 5.127695 5.127996 2.075172 2.074979 1.104576 18 C 2.218824 3.541284 4.374278 3.946437 4.822135 19 H 2.505490 4.210194 4.640871 4.023564 5.002407 20 H 2.585460 4.224492 5.404807 4.898306 5.826081 21 C 3.541388 2.218959 3.947356 4.375965 4.823412 22 H 4.222054 2.586813 4.899276 5.405083 5.826525 23 H 4.212759 2.504732 4.027022 4.646693 5.007210 16 17 18 19 20 16 H 0.000000 17 H 1.806978 0.000000 18 C 5.377104 5.637257 0.000000 19 H 5.719093 5.649085 1.098338 0.000000 20 H 6.293192 6.679351 1.098718 1.746818 0.000000 21 C 5.377735 5.638918 1.557603 2.203745 2.181263 22 H 6.292398 6.680637 2.181173 2.898105 2.279476 23 H 5.722814 5.654618 2.203761 2.343482 2.896160 21 22 23 21 C 0.000000 22 H 1.098731 0.000000 23 H 1.098311 1.746879 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 -0.814251 0.706094 1.466541 2 6 0 -1.103382 1.366459 0.286543 3 6 0 -1.102558 -1.366283 0.286995 4 6 0 -0.814403 -0.705320 1.466927 5 1 0 -0.371149 1.245892 2.299614 6 1 0 -0.371798 -1.244786 2.300484 7 6 0 0.755961 0.690951 -0.890160 8 1 0 0.450345 1.344737 -1.695503 9 6 0 0.756053 -0.692470 -0.888652 10 1 0 0.451246 -1.347932 -1.692962 11 1 0 -0.963591 -2.445236 0.238818 12 1 0 -0.964323 2.445347 0.237483 13 8 0 1.796968 1.144334 -0.083559 14 8 0 1.797498 -1.143607 -0.081182 15 6 0 2.588154 0.000685 0.206650 16 1 0 2.858316 0.001971 1.266280 17 1 0 3.494231 0.000226 -0.425104 18 6 0 -2.081696 -0.779164 -0.708401 19 1 0 -1.879605 -1.171054 -1.714348 20 1 0 -3.086746 -1.141596 -0.452081 21 6 0 -2.083601 0.778437 -0.707191 22 1 0 -3.088791 1.137874 -0.447173 23 1 0 -1.885524 1.172420 -1.713088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536325 0.9989188 0.9272968 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 649.1398233241 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003352 -0.000312 -0.000820 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.490586317 A.U. after 11 cycles NFock= 11 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 0.000000764 -0.000013979 -0.000018830 2 6 -0.000019460 0.000017661 0.000013392 3 6 0.000010918 0.000004829 -0.000011602 4 6 -0.000003543 0.000003764 0.000015893 5 1 -0.000003285 -0.000001018 -0.000000450 6 1 -0.000004554 -0.000003429 -0.000004054 7 6 0.000097693 -0.000021144 -0.000023223 8 1 -0.000001737 0.000004407 -0.000007371 9 6 0.000009279 0.000001180 -0.000023928 10 1 -0.000009678 -0.000013119 -0.000014103 11 1 0.000008312 0.000001139 0.000002744 12 1 0.000010727 -0.000001595 0.000004172 13 8 -0.000071324 0.000040387 -0.000009769 14 8 0.000014434 0.000059410 -0.000000698 15 6 -0.000023507 -0.000081807 0.000065056 16 1 -0.000009239 0.000007294 0.000018429 17 1 0.000030756 -0.000008344 -0.000004340 18 6 -0.000008042 0.000029058 -0.000001183 19 1 0.000005508 0.000008517 0.000002668 20 1 -0.000008124 0.000007511 -0.000000869 21 6 -0.000010988 -0.000024445 0.000006605 22 1 -0.000005091 -0.000017123 -0.000012137 23 1 -0.000009818 0.000000846 0.000003600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097693 RMS 0.000024079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062538 RMS 0.000011523 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00069 0.00214 0.00337 0.00509 Eigenvalues --- 0.01345 0.01463 0.01499 0.01619 0.02307 Eigenvalues --- 0.02382 0.02526 0.02869 0.03197 0.03528 Eigenvalues --- 0.03618 0.04080 0.04362 0.04643 0.05167 Eigenvalues --- 0.05189 0.05476 0.06871 0.07198 0.07477 Eigenvalues --- 0.07504 0.07956 0.08524 0.09094 0.09450 Eigenvalues --- 0.09607 0.10280 0.10658 0.10964 0.11808 Eigenvalues --- 0.11868 0.12624 0.14566 0.18598 0.18956 Eigenvalues --- 0.23098 0.25508 0.25794 0.25892 0.28662 Eigenvalues --- 0.29138 0.29884 0.30416 0.31510 0.31904 Eigenvalues --- 0.31953 0.32781 0.34005 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38004 0.38792 0.39333 Eigenvalues --- 0.41535 0.41573 0.43845 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56385 0.56341 -0.17488 0.17292 0.15384 D63 R13 D3 D33 D54 1 -0.15263 -0.12220 -0.11684 0.11598 -0.11429 RFO step: Lambda0=4.947131736D-09 Lambda=-5.01645870D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154671 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 -0.00001 0.00000 -0.00005 -0.00005 2.61302 R2 2.66719 0.00001 0.00000 0.00003 0.00003 2.66722 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05429 R4 4.34970 -0.00003 0.00000 -0.00044 -0.00044 4.34925 R5 2.05776 0.00000 0.00000 0.00002 0.00002 2.05777 R6 2.86224 -0.00001 0.00000 0.00000 0.00000 2.86224 R7 2.61312 0.00002 0.00000 -0.00003 -0.00003 2.61309 R8 4.34662 0.00000 0.00000 0.00070 0.00070 4.34732 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86232 -0.00001 0.00000 -0.00007 -0.00007 2.86224 R11 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R12 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R13 2.61429 0.00000 0.00000 -0.00006 -0.00006 2.61423 R14 2.63199 0.00005 0.00000 0.00014 0.00014 2.63213 R15 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R16 2.63218 0.00003 0.00000 -0.00005 -0.00005 2.63213 R17 2.68456 -0.00003 0.00000 -0.00032 -0.00032 2.68424 R18 2.68407 0.00006 0.00000 0.00050 0.00050 2.68457 R19 2.06647 0.00002 0.00000 0.00008 0.00008 2.06655 R20 2.08735 -0.00002 0.00000 -0.00009 -0.00009 2.08726 R21 2.07556 0.00000 0.00000 -0.00004 -0.00004 2.07552 R22 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R23 2.94344 0.00004 0.00000 0.00011 0.00011 2.94355 R24 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R25 2.07551 0.00000 0.00000 0.00003 0.00003 2.07553 A1 2.06892 0.00000 0.00000 0.00007 0.00007 2.06898 A2 2.09677 0.00000 0.00000 -0.00012 -0.00012 2.09665 A3 2.09024 0.00000 0.00000 0.00001 0.00002 2.09025 A4 1.69833 0.00000 0.00000 -0.00003 -0.00003 1.69831 A5 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07696 A6 2.10574 0.00001 0.00000 0.00046 0.00046 2.10619 A7 1.73613 0.00000 0.00000 0.00031 0.00031 1.73644 A8 1.64430 -0.00001 0.00000 -0.00067 -0.00067 1.64363 A9 2.02388 0.00000 0.00000 -0.00020 -0.00020 2.02368 A10 1.69887 -0.00001 0.00000 -0.00019 -0.00019 1.69869 A11 2.07689 0.00000 0.00000 0.00003 0.00003 2.07693 A12 2.10620 0.00000 0.00000 -0.00025 -0.00025 2.10595 A13 1.73607 0.00001 0.00000 0.00000 0.00000 1.73607 A14 1.64377 0.00000 0.00000 0.00048 0.00047 1.64424 A15 2.02360 0.00000 0.00000 0.00010 0.00010 2.02370 A16 2.06892 0.00000 0.00000 -0.00004 -0.00004 2.06888 A17 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09024 A18 2.09663 0.00000 0.00000 0.00009 0.00009 2.09671 A19 1.54579 0.00001 0.00000 -0.00001 -0.00001 1.54578 A20 1.86813 0.00001 0.00000 0.00005 0.00005 1.86818 A21 1.78459 -0.00001 0.00000 0.00044 0.00044 1.78503 A22 2.22107 0.00000 0.00000 -0.00002 -0.00002 2.22105 A23 2.03278 0.00001 0.00000 -0.00011 -0.00011 2.03266 A24 1.90164 -0.00001 0.00000 -0.00009 -0.00009 1.90154 A25 1.86863 0.00000 0.00000 -0.00004 -0.00004 1.86859 A26 1.54563 0.00001 0.00000 0.00065 0.00065 1.54628 A27 1.78542 -0.00001 0.00000 -0.00077 -0.00077 1.78465 A28 2.22092 -0.00001 0.00000 -0.00019 -0.00019 2.22073 A29 1.90135 0.00000 0.00000 0.00022 0.00022 1.90157 A30 2.03263 0.00001 0.00000 -0.00001 -0.00001 2.03262 A31 1.84680 0.00003 0.00000 0.00048 0.00048 1.84728 A32 1.84705 0.00000 0.00000 0.00013 0.00013 1.84718 A33 1.87250 -0.00001 0.00000 0.00008 0.00008 1.87259 A34 1.91198 0.00002 0.00000 0.00031 0.00031 1.91229 A35 1.91808 -0.00002 0.00000 -0.00014 -0.00014 1.91794 A36 1.91223 0.00001 0.00000 -0.00014 -0.00014 1.91210 A37 1.91813 -0.00001 0.00000 -0.00013 -0.00013 1.91800 A38 1.93003 0.00001 0.00000 0.00001 0.00001 1.93004 A39 1.92265 0.00000 0.00000 0.00013 0.00013 1.92279 A40 1.88615 0.00000 0.00000 -0.00023 -0.00023 1.88591 A41 1.96915 -0.00001 0.00000 0.00002 0.00002 1.96917 A42 1.83825 0.00000 0.00000 0.00002 0.00002 1.83827 A43 1.93664 0.00001 0.00000 0.00002 0.00002 1.93666 A44 1.90558 0.00001 0.00000 0.00004 0.00004 1.90562 A45 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96918 A46 1.88578 -0.00001 0.00000 0.00025 0.00025 1.88603 A47 1.92294 0.00000 0.00000 -0.00024 -0.00024 1.92269 A48 1.90545 0.00001 0.00000 0.00018 0.00018 1.90563 A49 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A50 1.83836 0.00000 0.00000 -0.00015 -0.00015 1.83821 D1 -1.15241 0.00000 0.00000 0.00024 0.00024 -1.15217 D2 -2.98708 0.00000 0.00000 -0.00008 -0.00008 -2.98716 D3 0.58115 -0.00001 0.00000 -0.00047 -0.00047 0.58068 D4 1.73991 0.00000 0.00000 0.00009 0.00009 1.74000 D5 -0.09477 0.00000 0.00000 -0.00023 -0.00023 -0.09499 D6 -2.80971 -0.00001 0.00000 -0.00062 -0.00062 -2.81033 D7 0.00095 0.00000 0.00000 -0.00092 -0.00092 0.00004 D8 2.89372 0.00000 0.00000 -0.00080 -0.00080 2.89292 D9 -2.89232 0.00000 0.00000 -0.00075 -0.00075 -2.89307 D10 0.00045 0.00000 0.00000 -0.00064 -0.00064 -0.00019 D11 -3.04056 0.00000 0.00000 0.00086 0.00086 -3.03970 D12 0.99577 0.00000 0.00000 0.00088 0.00088 0.99665 D13 -1.00208 0.00001 0.00000 0.00077 0.00077 -1.00131 D14 -0.92638 0.00000 0.00000 0.00083 0.00083 -0.92555 D15 3.10995 0.00000 0.00000 0.00085 0.00085 3.11080 D16 1.11210 0.00001 0.00000 0.00075 0.00075 1.11284 D17 1.11935 0.00000 0.00000 0.00053 0.00053 1.11988 D18 -1.12751 -0.00001 0.00000 0.00055 0.00055 -1.12696 D19 -3.12536 0.00001 0.00000 0.00044 0.00044 -3.12492 D20 -0.55255 0.00001 0.00000 0.00285 0.00285 -0.54969 D21 1.55569 0.00001 0.00000 0.00324 0.00324 1.55892 D22 -2.72769 0.00000 0.00000 0.00307 0.00307 -2.72462 D23 1.21133 0.00000 0.00000 0.00249 0.00249 1.21382 D24 -2.96362 0.00001 0.00000 0.00288 0.00288 -2.96075 D25 -0.96382 0.00000 0.00000 0.00271 0.00271 -0.96111 D26 3.00332 0.00000 0.00000 0.00246 0.00246 3.00578 D27 -1.17163 0.00001 0.00000 0.00284 0.00284 -1.16879 D28 0.82817 0.00000 0.00000 0.00267 0.00267 0.83085 D29 1.15215 0.00000 0.00000 0.00035 0.00035 1.15251 D30 -1.73969 0.00000 0.00000 0.00026 0.00026 -1.73943 D31 2.98704 0.00000 0.00000 0.00025 0.00025 2.98729 D32 0.09521 0.00000 0.00000 0.00015 0.00015 0.09536 D33 -0.58122 0.00000 0.00000 -0.00004 -0.00004 -0.58125 D34 2.81013 0.00001 0.00000 -0.00013 -0.00013 2.81000 D35 -0.99719 0.00000 0.00000 0.00082 0.00082 -0.99637 D36 3.03925 0.00001 0.00000 0.00079 0.00079 3.04004 D37 1.00089 0.00000 0.00000 0.00071 0.00071 1.00160 D38 -3.11133 0.00000 0.00000 0.00084 0.00084 -3.11050 D39 0.92511 0.00000 0.00000 0.00080 0.00080 0.92591 D40 -1.11325 0.00000 0.00000 0.00073 0.00073 -1.11252 D41 1.12654 0.00000 0.00000 0.00063 0.00063 1.12717 D42 -1.12021 0.00001 0.00000 0.00060 0.00060 -1.11961 D43 3.12462 0.00000 0.00000 0.00052 0.00052 3.12514 D44 2.72367 0.00000 0.00000 0.00257 0.00257 2.72624 D45 -1.55978 -0.00001 0.00000 0.00254 0.00254 -1.55724 D46 0.54884 -0.00001 0.00000 0.00244 0.00244 0.55127 D47 0.95941 0.00001 0.00000 0.00255 0.00255 0.96195 D48 2.95914 0.00000 0.00000 0.00251 0.00251 2.96165 D49 -1.21543 0.00000 0.00000 0.00241 0.00241 -1.21302 D50 -0.83220 0.00000 0.00000 0.00229 0.00229 -0.82991 D51 1.16753 0.00000 0.00000 0.00225 0.00225 1.16978 D52 -3.00703 0.00000 0.00000 0.00215 0.00215 -3.00488 D53 0.00081 0.00001 0.00000 -0.00100 -0.00100 -0.00019 D54 1.77332 0.00002 0.00000 -0.00025 -0.00025 1.77308 D55 -1.91783 0.00002 0.00000 -0.00020 -0.00020 -1.91803 D56 -1.77156 -0.00001 0.00000 -0.00102 -0.00101 -1.77258 D57 0.00095 0.00000 0.00000 -0.00026 -0.00026 0.00069 D58 2.59298 0.00000 0.00000 -0.00021 -0.00021 2.59277 D59 1.91840 -0.00001 0.00000 -0.00052 -0.00052 1.91788 D60 -2.59228 0.00001 0.00000 0.00024 0.00024 -2.59204 D61 -0.00025 0.00001 0.00000 0.00029 0.00029 0.00004 D62 2.16179 -0.00001 0.00000 -0.00132 -0.00132 2.16047 D63 -2.47099 -0.00001 0.00000 -0.00114 -0.00114 -2.47213 D64 0.18867 -0.00001 0.00000 -0.00154 -0.00155 0.18712 D65 -2.16229 0.00002 0.00000 0.00149 0.00149 -2.16080 D66 -0.18833 0.00001 0.00000 0.00117 0.00117 -0.18716 D67 2.47029 0.00001 0.00000 0.00114 0.00114 2.47142 D68 -0.30367 0.00002 0.00000 0.00228 0.00228 -0.30138 D69 -2.37812 0.00000 0.00000 0.00222 0.00222 -2.37589 D70 1.78125 -0.00001 0.00000 0.00210 0.00210 1.78335 D71 0.30355 -0.00002 0.00000 -0.00215 -0.00215 0.30140 D72 2.37784 0.00001 0.00000 -0.00181 -0.00181 2.37603 D73 -1.78133 0.00002 0.00000 -0.00197 -0.00197 -1.78330 D74 0.00258 0.00000 0.00000 -0.00355 -0.00355 -0.00097 D75 -2.09439 0.00000 0.00000 -0.00398 -0.00398 -2.09837 D76 2.17019 0.00000 0.00000 -0.00389 -0.00389 2.16630 D77 -2.16459 0.00000 0.00000 -0.00375 -0.00375 -2.16834 D78 2.02163 0.00000 0.00000 -0.00418 -0.00418 2.01745 D79 0.00303 0.00000 0.00000 -0.00410 -0.00410 -0.00107 D80 2.10008 0.00000 0.00000 -0.00381 -0.00381 2.09627 D81 0.00311 0.00000 0.00000 -0.00424 -0.00424 -0.00113 D82 -2.01549 -0.00001 0.00000 -0.00415 -0.00415 -2.01965 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007441 0.001800 NO RMS Displacement 0.001547 0.001200 NO Predicted change in Energy=-2.483316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785361 -0.705770 1.529191 2 6 0 1.108176 -1.366516 0.358207 3 6 0 1.107444 1.366261 0.357856 4 6 0 0.784990 0.705661 1.529065 5 1 0 0.318792 -1.245454 2.349436 6 1 0 0.317984 1.245230 2.349127 7 6 0 -0.716717 -0.691761 -0.871221 8 1 0 -0.388635 -1.346485 -1.666903 9 6 0 -0.716443 0.691628 -0.871216 10 1 0 -0.388565 1.345965 -1.667324 11 1 0 0.969807 2.445171 0.305229 12 1 0 0.970977 -2.445493 0.305795 13 8 0 -1.780733 -1.143886 -0.094356 14 8 0 -1.780239 1.144202 -0.094313 15 6 0 -2.578731 0.000217 0.173733 16 1 0 -2.876961 0.000359 1.225853 17 1 0 -3.467663 0.000356 -0.481850 18 6 0 2.115660 0.778851 -0.607838 19 1 0 1.945008 1.172024 -1.619072 20 1 0 3.112816 1.139750 -0.320396 21 6 0 2.115540 -0.778811 -0.608191 22 1 0 3.112962 -1.140005 -0.322039 23 1 0 1.943745 -1.171519 -1.619420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 C 2.401890 2.732777 0.000000 4 C 1.411432 2.401932 1.382787 0.000000 5 H 1.087081 2.145407 3.377783 2.167302 0.000000 6 H 2.167288 3.377777 2.145473 1.087074 2.490684 7 C 2.831680 2.301526 3.012249 3.157418 3.428044 8 H 3.464650 2.518316 3.700931 3.975288 4.079416 9 C 3.157545 3.012751 2.300502 2.831227 3.898281 10 H 3.975604 3.701427 2.517898 3.464697 4.832201 11 H 3.385342 3.814566 1.088927 2.134907 4.268878 12 H 2.134898 1.088927 3.814551 3.385374 2.458029 13 O 3.068011 2.932605 3.853167 3.555173 3.223421 14 O 3.555343 3.853754 2.931293 3.067258 4.011021 15 C 3.694970 3.936404 3.935462 3.694482 3.831582 16 H 3.742089 4.301450 4.300533 3.741560 3.609339 17 H 4.757217 4.848952 4.847928 4.756710 4.889321 18 C 2.922446 2.559466 1.514634 2.518411 4.008992 19 H 3.844795 3.324771 2.155802 3.387315 4.923193 20 H 3.499138 3.280313 2.129049 3.004615 4.541340 21 C 2.518554 1.514630 2.559460 2.922650 3.491935 22 H 3.005552 2.129134 3.281118 3.500361 3.867206 23 H 3.387112 2.155739 3.324056 3.844409 4.289260 6 7 8 9 10 6 H 0.000000 7 C 3.897843 0.000000 8 H 4.831645 1.081394 0.000000 9 C 3.427408 1.383389 2.212347 0.000000 10 H 4.079367 2.212191 2.692450 1.081411 0.000000 11 H 2.458099 3.750832 4.484566 2.702291 2.635222 12 H 4.268845 2.703563 2.635886 3.751568 4.485165 13 O 4.010373 1.392862 2.109950 2.259499 3.257563 14 O 3.222288 2.259518 3.257779 1.392862 2.109936 15 C 3.830581 2.244518 3.161973 2.244568 3.161860 16 H 3.608201 3.089239 4.046454 3.089237 4.046387 17 H 4.888278 2.863274 3.563530 2.863333 3.563265 18 C 3.491818 3.202254 3.451111 2.845660 2.777638 19 H 4.289425 3.334330 3.433812 2.805956 2.340543 20 H 3.866338 4.280557 4.500512 3.894540 3.757181 21 C 4.009199 2.845776 2.777412 3.201796 3.450648 22 H 4.542728 3.894736 3.756658 4.280283 4.500059 23 H 4.922717 2.805000 2.339415 3.332825 3.432155 11 12 13 14 15 11 H 0.000000 12 H 4.890664 0.000000 13 O 4.539435 3.070213 0.000000 14 O 3.068372 4.540394 2.288087 0.000000 15 C 4.311289 4.312698 1.420438 1.420612 0.000000 16 H 4.649976 4.651378 2.062513 2.062526 1.093571 17 H 5.127158 5.128750 2.074891 2.075083 1.104531 18 C 2.218850 3.541387 4.375210 3.946545 4.822285 19 H 2.504966 4.211921 4.644280 4.025310 5.005147 20 H 2.586121 4.222980 5.404897 4.898277 5.825497 21 C 3.541342 2.218834 3.946929 4.374830 4.822289 22 H 4.223751 2.585841 4.898991 5.404894 5.825914 23 H 4.211090 2.505142 4.024713 4.642905 5.004114 16 17 18 19 20 16 H 0.000000 17 H 1.806980 0.000000 18 C 5.375382 5.638743 0.000000 19 H 5.719945 5.653590 1.098317 0.000000 20 H 6.290193 6.680344 1.098722 1.746819 0.000000 21 C 5.375489 5.638725 1.557662 2.203796 2.181344 22 H 6.290912 6.680613 2.181354 2.896876 2.279756 23 H 5.719097 5.652494 2.203814 2.343544 2.897613 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098325 1.746786 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 -0.813882 0.705864 1.466729 2 6 0 -1.103349 1.366439 0.286963 3 6 0 -1.102303 -1.366338 0.286953 4 6 0 -0.813351 -0.705568 1.466779 5 1 0 -0.370882 1.245695 2.299842 6 1 0 -0.369787 -1.244989 2.299849 7 6 0 0.755834 0.691753 -0.890008 8 1 0 0.450432 1.346349 -1.694773 9 6 0 0.755713 -0.691636 -0.889849 10 1 0 0.450674 -1.346101 -1.694880 11 1 0 -0.963106 -2.445239 0.238387 12 1 0 -0.964835 2.445425 0.238345 13 8 0 1.797283 1.144088 -0.083260 14 8 0 1.797042 -1.143999 -0.082963 15 6 0 2.587464 0.000107 0.207541 16 1 0 2.855661 0.000120 1.267714 17 1 0 3.494675 -0.000004 -0.422504 18 6 0 -2.082723 -0.779154 -0.707083 19 1 0 -1.883347 -1.172423 -1.713010 20 1 0 -3.087608 -1.140134 -0.448064 21 6 0 -2.082766 0.778508 -0.707615 22 1 0 -3.087961 1.139621 -0.449978 23 1 0 -1.882335 1.171121 -1.713598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534307 0.9990724 0.9274475 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 649.1485232897 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000066 0.000059 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) = -500.490586511 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000003524 0.000001558 0.000005598 2 6 -0.000001836 -0.000000188 -0.000010894 3 6 0.000002927 0.000003981 0.000003397 4 6 -0.000001263 0.000000038 0.000001833 5 1 -0.000000007 0.000001394 -0.000001000 6 1 0.000001633 0.000001363 0.000000481 7 6 -0.000022521 -0.000009781 0.000011056 8 1 -0.000008534 0.000001703 -0.000003072 9 6 0.000017504 0.000010110 -0.000006362 10 1 0.000004406 0.000002433 0.000001894 11 1 0.000003176 0.000000479 0.000000062 12 1 -0.000000961 0.000000183 -0.000001664 13 8 0.000044295 -0.000040618 -0.000000199 14 8 -0.000049454 -0.000037891 -0.000001325 15 6 0.000007604 0.000069009 0.000003184 16 1 0.000000003 -0.000007020 0.000001626 17 1 0.000003551 0.000007769 0.000001165 18 6 0.000001513 -0.000002068 -0.000000200 19 1 -0.000003717 -0.000000875 -0.000000788 20 1 0.000000359 0.000000452 -0.000002587 21 6 -0.000002984 -0.000002574 -0.000001292 22 1 -0.000000582 0.000000687 0.000000178 23 1 0.000001367 -0.000000145 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069009 RMS 0.000014255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043743 RMS 0.000005792 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03838 0.00058 0.00229 0.00346 0.00507 Eigenvalues --- 0.01346 0.01456 0.01498 0.01617 0.02310 Eigenvalues --- 0.02385 0.02525 0.02844 0.03197 0.03529 Eigenvalues --- 0.03620 0.04080 0.04362 0.04642 0.05143 Eigenvalues --- 0.05189 0.05472 0.06593 0.07198 0.07463 Eigenvalues --- 0.07504 0.07957 0.08524 0.09071 0.09458 Eigenvalues --- 0.09581 0.10314 0.10658 0.10963 0.11808 Eigenvalues --- 0.11868 0.12622 0.14566 0.18598 0.18933 Eigenvalues --- 0.23100 0.25492 0.25799 0.25892 0.28662 Eigenvalues --- 0.29134 0.29884 0.30415 0.31510 0.31895 Eigenvalues --- 0.31932 0.32787 0.34009 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38059 0.38792 0.39371 Eigenvalues --- 0.41532 0.41576 0.43845 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56469 0.56158 -0.17515 0.17494 -0.15241 D67 R13 D3 D33 D56 1 0.15204 -0.12184 -0.11693 0.11525 0.11454 RFO step: Lambda0=7.035510716D-11 Lambda=-6.65895184D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020611 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 0.00001 0.00000 0.00004 0.00004 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.34925 0.00000 0.00000 -0.00063 -0.00063 4.34862 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R6 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R7 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R8 4.34732 0.00001 0.00000 0.00070 0.00070 4.34802 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R13 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R14 2.63213 -0.00002 0.00000 -0.00006 -0.00006 2.63207 R15 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R16 2.63213 0.00001 0.00000 0.00005 0.00005 2.63218 R17 2.68424 0.00004 0.00000 0.00027 0.00027 2.68451 R18 2.68457 -0.00004 0.00000 -0.00030 -0.00030 2.68427 R19 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R20 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08726 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R22 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94356 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A1 2.06898 0.00000 0.00000 -0.00002 -0.00002 2.06896 A2 2.09665 0.00000 0.00000 0.00000 0.00000 2.09665 A3 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 A4 1.69831 0.00000 0.00000 0.00007 0.00007 1.69837 A5 2.07696 0.00000 0.00000 -0.00004 -0.00004 2.07693 A6 2.10619 0.00000 0.00000 -0.00002 -0.00002 2.10617 A7 1.73644 0.00000 0.00000 -0.00002 -0.00002 1.73641 A8 1.64363 0.00000 0.00000 0.00016 0.00016 1.64379 A9 2.02368 0.00000 0.00000 -0.00003 -0.00003 2.02365 A10 1.69869 0.00000 0.00000 -0.00009 -0.00009 1.69859 A11 2.07693 0.00000 0.00000 0.00005 0.00005 2.07697 A12 2.10595 0.00000 0.00000 0.00003 0.00003 2.10597 A13 1.73607 0.00000 0.00000 0.00005 0.00005 1.73612 A14 1.64424 0.00000 0.00000 -0.00016 -0.00016 1.64408 A15 2.02370 0.00000 0.00000 0.00001 0.00001 2.02371 A16 2.06888 0.00000 0.00000 0.00003 0.00003 2.06891 A17 2.09024 0.00000 0.00000 0.00002 0.00002 2.09025 A18 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09671 A19 1.54578 0.00000 0.00000 0.00021 0.00021 1.54599 A20 1.86818 0.00000 0.00000 0.00014 0.00014 1.86831 A21 1.78503 0.00000 0.00000 -0.00011 -0.00011 1.78493 A22 2.22105 0.00000 0.00000 -0.00018 -0.00018 2.22087 A23 2.03266 0.00000 0.00000 0.00001 0.00001 2.03268 A24 1.90154 0.00001 0.00000 0.00002 0.00002 1.90157 A25 1.86859 0.00000 0.00000 -0.00014 -0.00014 1.86845 A26 1.54628 0.00000 0.00000 -0.00015 -0.00015 1.54614 A27 1.78465 0.00001 0.00000 0.00006 0.00006 1.78472 A28 2.22073 0.00000 0.00000 0.00017 0.00017 2.22090 A29 1.90157 -0.00001 0.00000 -0.00003 -0.00003 1.90154 A30 2.03262 0.00000 0.00000 0.00000 0.00000 2.03262 A31 1.84728 -0.00001 0.00000 -0.00013 -0.00013 1.84716 A32 1.84718 0.00001 0.00000 0.00005 0.00005 1.84723 A33 1.87259 0.00001 0.00000 0.00001 0.00001 1.87260 A34 1.91229 -0.00001 0.00000 -0.00016 -0.00016 1.91213 A35 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A36 1.91210 0.00000 0.00000 0.00018 0.00018 1.91228 A37 1.91800 -0.00001 0.00000 -0.00006 -0.00006 1.91794 A38 1.93004 0.00000 0.00000 0.00002 0.00002 1.93005 A39 1.92279 0.00000 0.00000 -0.00002 -0.00002 1.92277 A40 1.88591 0.00000 0.00000 0.00000 0.00000 1.88592 A41 1.96917 0.00000 0.00000 0.00002 0.00002 1.96919 A42 1.83827 0.00000 0.00000 -0.00001 -0.00001 1.83827 A43 1.93666 0.00000 0.00000 -0.00001 -0.00001 1.93665 A44 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A45 1.96918 0.00000 0.00000 -0.00002 -0.00002 1.96916 A46 1.88603 0.00000 0.00000 0.00000 0.00000 1.88603 A47 1.92269 0.00000 0.00000 0.00001 0.00001 1.92270 A48 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A49 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A50 1.83821 0.00000 0.00000 0.00001 0.00001 1.83822 D1 -1.15217 0.00000 0.00000 -0.00004 -0.00004 -1.15220 D2 -2.98716 0.00000 0.00000 -0.00004 -0.00004 -2.98720 D3 0.58068 0.00000 0.00000 0.00019 0.00019 0.58088 D4 1.74000 0.00000 0.00000 -0.00023 -0.00023 1.73977 D5 -0.09499 0.00000 0.00000 -0.00023 -0.00023 -0.09522 D6 -2.81033 0.00000 0.00000 0.00000 0.00000 -2.81033 D7 0.00004 0.00000 0.00000 -0.00027 -0.00027 -0.00023 D8 2.89292 0.00000 0.00000 -0.00011 -0.00011 2.89281 D9 -2.89307 0.00000 0.00000 -0.00008 -0.00008 -2.89315 D10 -0.00019 0.00000 0.00000 0.00008 0.00008 -0.00011 D11 -3.03970 0.00000 0.00000 0.00025 0.00025 -3.03946 D12 0.99665 0.00000 0.00000 0.00033 0.00033 0.99698 D13 -1.00131 0.00000 0.00000 0.00030 0.00030 -1.00101 D14 -0.92555 0.00000 0.00000 0.00022 0.00022 -0.92533 D15 3.11080 0.00000 0.00000 0.00031 0.00031 3.11110 D16 1.11284 0.00000 0.00000 0.00027 0.00027 1.11312 D17 1.11988 0.00000 0.00000 0.00022 0.00022 1.12010 D18 -1.12696 0.00000 0.00000 0.00031 0.00031 -1.12665 D19 -3.12492 0.00000 0.00000 0.00028 0.00028 -3.12464 D20 -0.54969 0.00000 0.00000 -0.00006 -0.00006 -0.54975 D21 1.55892 0.00000 0.00000 -0.00007 -0.00007 1.55886 D22 -2.72462 0.00000 0.00000 -0.00005 -0.00005 -2.72468 D23 1.21382 0.00000 0.00000 0.00012 0.00012 1.21394 D24 -2.96075 0.00000 0.00000 0.00011 0.00011 -2.96064 D25 -0.96111 0.00000 0.00000 0.00012 0.00012 -0.96099 D26 3.00578 0.00000 0.00000 0.00017 0.00017 3.00594 D27 -1.16879 0.00000 0.00000 0.00016 0.00016 -1.16863 D28 0.83085 0.00000 0.00000 0.00017 0.00017 0.83102 D29 1.15251 0.00000 0.00000 -0.00001 -0.00001 1.15249 D30 -1.73943 0.00000 0.00000 -0.00017 -0.00017 -1.73960 D31 2.98729 0.00000 0.00000 0.00000 0.00000 2.98730 D32 0.09536 0.00000 0.00000 -0.00016 -0.00016 0.09520 D33 -0.58125 0.00000 0.00000 0.00023 0.00023 -0.58102 D34 2.81000 0.00000 0.00000 0.00007 0.00007 2.81006 D35 -0.99637 0.00000 0.00000 0.00032 0.00032 -0.99605 D36 3.04004 0.00000 0.00000 0.00023 0.00023 3.04027 D37 1.00160 0.00000 0.00000 0.00026 0.00026 1.00186 D38 -3.11050 0.00000 0.00000 0.00029 0.00029 -3.11021 D39 0.92591 0.00000 0.00000 0.00019 0.00019 0.92611 D40 -1.11252 0.00000 0.00000 0.00022 0.00022 -1.11230 D41 1.12717 0.00000 0.00000 0.00030 0.00030 1.12747 D42 -1.11961 0.00000 0.00000 0.00021 0.00021 -1.11940 D43 3.12514 0.00000 0.00000 0.00024 0.00024 3.12538 D44 2.72624 0.00000 0.00000 -0.00010 -0.00010 2.72615 D45 -1.55724 0.00000 0.00000 -0.00011 -0.00011 -1.55736 D46 0.55127 0.00000 0.00000 -0.00009 -0.00009 0.55118 D47 0.96195 0.00000 0.00000 0.00010 0.00010 0.96206 D48 2.96165 0.00000 0.00000 0.00009 0.00009 2.96174 D49 -1.21302 0.00000 0.00000 0.00011 0.00011 -1.21291 D50 -0.82991 0.00000 0.00000 0.00013 0.00013 -0.82978 D51 1.16978 0.00000 0.00000 0.00011 0.00011 1.16990 D52 -3.00488 0.00000 0.00000 0.00014 0.00014 -3.00475 D53 -0.00019 0.00000 0.00000 -0.00036 -0.00036 -0.00054 D54 1.77308 0.00000 0.00000 -0.00060 -0.00060 1.77248 D55 -1.91803 -0.00001 0.00000 -0.00034 -0.00034 -1.91837 D56 -1.77258 0.00000 0.00000 -0.00067 -0.00067 -1.77324 D57 0.00069 0.00000 0.00000 -0.00091 -0.00091 -0.00022 D58 2.59277 -0.00001 0.00000 -0.00065 -0.00065 2.59211 D59 1.91788 -0.00001 0.00000 -0.00040 -0.00040 1.91748 D60 -2.59204 0.00000 0.00000 -0.00064 -0.00064 -2.59268 D61 0.00004 -0.00001 0.00000 -0.00039 -0.00039 -0.00035 D62 2.16047 0.00000 0.00000 0.00051 0.00051 2.16098 D63 -2.47213 0.00000 0.00000 0.00070 0.00070 -2.47143 D64 0.18712 0.00000 0.00000 0.00040 0.00040 0.18752 D65 -2.16080 0.00000 0.00000 0.00031 0.00031 -2.16049 D66 -0.18716 0.00000 0.00000 0.00017 0.00017 -0.18699 D67 2.47142 0.00000 0.00000 0.00045 0.00045 2.47188 D68 -0.30138 0.00000 0.00000 -0.00030 -0.00030 -0.30168 D69 -2.37589 -0.00001 0.00000 -0.00043 -0.00043 -2.37633 D70 1.78335 -0.00001 0.00000 -0.00036 -0.00036 1.78299 D71 0.30140 0.00000 0.00000 0.00008 0.00008 0.30148 D72 2.37603 0.00000 0.00000 -0.00001 -0.00001 2.37602 D73 -1.78330 0.00000 0.00000 0.00009 0.00009 -1.78321 D74 -0.00097 0.00000 0.00000 0.00001 0.00001 -0.00096 D75 -2.09837 0.00000 0.00000 0.00003 0.00003 -2.09834 D76 2.16630 0.00000 0.00000 0.00002 0.00002 2.16631 D77 -2.16834 0.00000 0.00000 0.00003 0.00003 -2.16831 D78 2.01745 0.00000 0.00000 0.00004 0.00004 2.01749 D79 -0.00107 0.00000 0.00000 0.00003 0.00003 -0.00104 D80 2.09627 0.00000 0.00000 0.00003 0.00003 2.09630 D81 -0.00113 0.00000 0.00000 0.00005 0.00005 -0.00108 D82 -2.01965 0.00000 0.00000 0.00004 0.00004 -2.01961 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-3.325993D-08 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(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3015 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,21) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3005 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,18) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,13) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,14) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,15) 1.4204 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4206 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0936 -DE/DX = 0.0 ! ! R20 R(15,17) 1.1045 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5441 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1292 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7626 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3058 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0013 -DE/DX = 0.0 ! ! A6 A(1,2,21) 120.6761 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4905 -DE/DX = 0.0 ! ! A8 A(7,2,21) 94.1728 -DE/DX = 0.0 ! ! A9 A(12,2,21) 115.9484 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3275 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9991 -DE/DX = 0.0 ! ! A12 A(4,3,18) 120.6619 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4697 -DE/DX = 0.0 ! ! A14 A(9,3,18) 94.208 -DE/DX = 0.0 ! ! A15 A(11,3,18) 115.9495 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5382 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7618 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1329 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5666 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0387 -DE/DX = 0.0 ! ! A21 A(2,7,13) 102.2749 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2567 -DE/DX = 0.0 ! ! A23 A(8,7,13) 116.4629 -DE/DX = 0.0 ! ! A24 A(9,7,13) 108.9505 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0624 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5955 -DE/DX = 0.0 ! ! A27 A(3,9,14) 102.2532 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2386 -DE/DX = 0.0 ! ! A29 A(7,9,14) 108.9519 -DE/DX = 0.0 ! ! A30 A(10,9,14) 116.4605 -DE/DX = 0.0 ! ! A31 A(7,13,15) 105.8414 -DE/DX = 0.0 ! ! A32 A(9,14,15) 105.8354 -DE/DX = 0.0 ! ! A33 A(13,15,14) 107.2914 -DE/DX = 0.0 ! ! A34 A(13,15,16) 109.5662 -DE/DX = 0.0 ! ! A35 A(13,15,17) 109.89 -DE/DX = 0.0 ! ! A36 A(14,15,16) 109.555 -DE/DX = 0.0 ! ! A37 A(14,15,17) 109.8933 -DE/DX = 0.0 ! ! A38 A(16,15,17) 110.5829 -DE/DX = 0.0 ! ! A39 A(3,18,19) 110.1675 -DE/DX = 0.0 ! ! A40 A(3,18,20) 108.055 -DE/DX = 0.0 ! ! A41 A(3,18,21) 112.8249 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3254 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9625 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.1839 -DE/DX = 0.0 ! ! A45 A(2,21,18) 112.8255 -DE/DX = 0.0 ! ! A46 A(2,21,22) 108.0616 -DE/DX = 0.0 ! ! A47 A(2,21,23) 110.1622 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.1845 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9635 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3218 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0144 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1519 -DE/DX = 0.0 ! ! D3 D(4,1,2,21) 33.2707 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6948 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4427 -DE/DX = 0.0 ! ! D6 D(5,1,2,21) -161.02 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7522 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7609 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0108 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1622 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.1036 -DE/DX = 0.0 ! ! D13 D(1,2,7,13) -57.3709 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0301 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2357 -DE/DX = 0.0 ! ! D16 D(12,2,7,13) 63.7612 -DE/DX = 0.0 ! ! D17 D(21,2,7,8) 64.1641 -DE/DX = 0.0 ! ! D18 D(21,2,7,9) -64.5701 -DE/DX = 0.0 ! ! D19 D(21,2,7,13) -179.0445 -DE/DX = 0.0 ! ! D20 D(1,2,21,18) -31.495 -DE/DX = 0.0 ! ! D21 D(1,2,21,22) 89.3197 -DE/DX = 0.0 ! ! D22 D(1,2,21,23) -156.1094 -DE/DX = 0.0 ! ! D23 D(7,2,21,18) 69.5469 -DE/DX = 0.0 ! ! D24 D(7,2,21,22) -169.6384 -DE/DX = 0.0 ! ! D25 D(7,2,21,23) -55.0675 -DE/DX = 0.0 ! ! D26 D(12,2,21,18) 172.2184 -DE/DX = 0.0 ! ! D27 D(12,2,21,22) -66.9669 -DE/DX = 0.0 ! ! D28 D(12,2,21,23) 47.604 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0337 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.662 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1593 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4636 -DE/DX = 0.0 ! ! D33 D(18,3,4,1) -33.3033 -DE/DX = 0.0 ! ! D34 D(18,3,4,6) 161.0009 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0878 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1815 -DE/DX = 0.0 ! ! D37 D(4,3,9,14) 57.3877 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2183 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.051 -DE/DX = 0.0 ! ! D40 D(11,3,9,14) -63.7428 -DE/DX = 0.0 ! ! D41 D(18,3,9,7) 64.5819 -DE/DX = 0.0 ! ! D42 D(18,3,9,10) -64.1489 -DE/DX = 0.0 ! ! D43 D(18,3,9,14) 179.0574 -DE/DX = 0.0 ! ! D44 D(4,3,18,19) 156.2023 -DE/DX = 0.0 ! ! D45 D(4,3,18,20) -89.2234 -DE/DX = 0.0 ! ! D46 D(4,3,18,21) 31.5856 -DE/DX = 0.0 ! ! D47 D(9,3,18,19) 55.1158 -DE/DX = 0.0 ! ! D48 D(9,3,18,20) 169.6901 -DE/DX = 0.0 ! ! D49 D(9,3,18,21) -69.5008 -DE/DX = 0.0 ! ! D50 D(11,3,18,19) -47.5505 -DE/DX = 0.0 ! ! D51 D(11,3,18,20) 67.0237 -DE/DX = 0.0 ! ! D52 D(11,3,18,21) -172.1672 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0108 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5899 -DE/DX = 0.0 ! ! D55 D(2,7,9,14) -109.895 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5612 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0394 -DE/DX = 0.0 ! ! D58 D(8,7,9,14) 148.5545 -DE/DX = 0.0 ! ! D59 D(13,7,9,3) 109.8866 -DE/DX = 0.0 ! ! D60 D(13,7,9,10) -148.5128 -DE/DX = 0.0 ! ! D61 D(13,7,9,14) 0.0023 -DE/DX = 0.0 ! ! D62 D(2,7,13,15) 123.7858 -DE/DX = 0.0 ! ! D63 D(8,7,13,15) -141.6425 -DE/DX = 0.0 ! ! D64 D(9,7,13,15) 10.7214 -DE/DX = 0.0 ! ! D65 D(3,9,14,15) -123.8048 -DE/DX = 0.0 ! ! D66 D(7,9,14,15) -10.7233 -DE/DX = 0.0 ! ! D67 D(10,9,14,15) 141.6021 -DE/DX = 0.0 ! ! D68 D(7,13,15,14) -17.2681 -DE/DX = 0.0 ! ! D69 D(7,13,15,16) -136.1287 -DE/DX = 0.0 ! ! D70 D(7,13,15,17) 102.1785 -DE/DX = 0.0 ! ! D71 D(9,14,15,13) 17.2688 -DE/DX = 0.0 ! ! D72 D(9,14,15,16) 136.1366 -DE/DX = 0.0 ! ! D73 D(9,14,15,17) -102.1756 -DE/DX = 0.0 ! ! D74 D(3,18,21,2) -0.0555 -DE/DX = 0.0 ! ! D75 D(3,18,21,22) -120.2277 -DE/DX = 0.0 ! ! D76 D(3,18,21,23) 124.1197 -DE/DX = 0.0 ! ! D77 D(19,18,21,2) -124.2366 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.5913 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -0.0613 -DE/DX = 0.0 ! ! D80 D(20,18,21,2) 120.1074 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -0.0647 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -115.7173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785361 -0.705770 1.529191 2 6 0 1.108176 -1.366516 0.358207 3 6 0 1.107444 1.366261 0.357856 4 6 0 0.784990 0.705661 1.529065 5 1 0 0.318792 -1.245454 2.349436 6 1 0 0.317984 1.245230 2.349127 7 6 0 -0.716717 -0.691761 -0.871221 8 1 0 -0.388635 -1.346485 -1.666903 9 6 0 -0.716443 0.691628 -0.871216 10 1 0 -0.388565 1.345965 -1.667324 11 1 0 0.969807 2.445171 0.305229 12 1 0 0.970977 -2.445493 0.305795 13 8 0 -1.780733 -1.143886 -0.094356 14 8 0 -1.780239 1.144202 -0.094313 15 6 0 -2.578731 0.000217 0.173733 16 1 0 -2.876961 0.000359 1.225853 17 1 0 -3.467663 0.000356 -0.481850 18 6 0 2.115660 0.778851 -0.607838 19 1 0 1.945008 1.172024 -1.619072 20 1 0 3.112816 1.139750 -0.320396 21 6 0 2.115540 -0.778811 -0.608191 22 1 0 3.112962 -1.140005 -0.322039 23 1 0 1.943745 -1.171519 -1.619420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 C 2.401890 2.732777 0.000000 4 C 1.411432 2.401932 1.382787 0.000000 5 H 1.087081 2.145407 3.377783 2.167302 0.000000 6 H 2.167288 3.377777 2.145473 1.087074 2.490684 7 C 2.831680 2.301526 3.012249 3.157418 3.428044 8 H 3.464650 2.518316 3.700931 3.975288 4.079416 9 C 3.157545 3.012751 2.300502 2.831227 3.898281 10 H 3.975604 3.701427 2.517898 3.464697 4.832201 11 H 3.385342 3.814566 1.088927 2.134907 4.268878 12 H 2.134898 1.088927 3.814551 3.385374 2.458029 13 O 3.068011 2.932605 3.853167 3.555173 3.223421 14 O 3.555343 3.853754 2.931293 3.067258 4.011021 15 C 3.694970 3.936404 3.935462 3.694482 3.831582 16 H 3.742089 4.301450 4.300533 3.741560 3.609339 17 H 4.757217 4.848952 4.847928 4.756710 4.889321 18 C 2.922446 2.559466 1.514634 2.518411 4.008992 19 H 3.844795 3.324771 2.155802 3.387315 4.923193 20 H 3.499138 3.280313 2.129049 3.004615 4.541340 21 C 2.518554 1.514630 2.559460 2.922650 3.491935 22 H 3.005552 2.129134 3.281118 3.500361 3.867206 23 H 3.387112 2.155739 3.324056 3.844409 4.289260 6 7 8 9 10 6 H 0.000000 7 C 3.897843 0.000000 8 H 4.831645 1.081394 0.000000 9 C 3.427408 1.383389 2.212347 0.000000 10 H 4.079367 2.212191 2.692450 1.081411 0.000000 11 H 2.458099 3.750832 4.484566 2.702291 2.635222 12 H 4.268845 2.703563 2.635886 3.751568 4.485165 13 O 4.010373 1.392862 2.109950 2.259499 3.257563 14 O 3.222288 2.259518 3.257779 1.392862 2.109936 15 C 3.830581 2.244518 3.161973 2.244568 3.161860 16 H 3.608201 3.089239 4.046454 3.089237 4.046387 17 H 4.888278 2.863274 3.563530 2.863333 3.563265 18 C 3.491818 3.202254 3.451111 2.845660 2.777638 19 H 4.289425 3.334330 3.433812 2.805956 2.340543 20 H 3.866338 4.280557 4.500512 3.894540 3.757181 21 C 4.009199 2.845776 2.777412 3.201796 3.450648 22 H 4.542728 3.894736 3.756658 4.280283 4.500059 23 H 4.922717 2.805000 2.339415 3.332825 3.432155 11 12 13 14 15 11 H 0.000000 12 H 4.890664 0.000000 13 O 4.539435 3.070213 0.000000 14 O 3.068372 4.540394 2.288087 0.000000 15 C 4.311289 4.312698 1.420438 1.420612 0.000000 16 H 4.649976 4.651378 2.062513 2.062526 1.093571 17 H 5.127158 5.128750 2.074891 2.075083 1.104531 18 C 2.218850 3.541387 4.375210 3.946545 4.822285 19 H 2.504966 4.211921 4.644280 4.025310 5.005147 20 H 2.586121 4.222980 5.404897 4.898277 5.825497 21 C 3.541342 2.218834 3.946929 4.374830 4.822289 22 H 4.223751 2.585841 4.898991 5.404894 5.825914 23 H 4.211090 2.505142 4.024713 4.642905 5.004114 16 17 18 19 20 16 H 0.000000 17 H 1.806980 0.000000 18 C 5.375382 5.638743 0.000000 19 H 5.719945 5.653590 1.098317 0.000000 20 H 6.290193 6.680344 1.098722 1.746819 0.000000 21 C 5.375489 5.638725 1.557662 2.203796 2.181344 22 H 6.290912 6.680613 2.181354 2.896876 2.279756 23 H 5.719097 5.652494 2.203814 2.343544 2.897613 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098325 1.746786 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 -0.813882 0.705864 1.466729 2 6 0 -1.103349 1.366439 0.286963 3 6 0 -1.102303 -1.366338 0.286953 4 6 0 -0.813351 -0.705568 1.466779 5 1 0 -0.370882 1.245695 2.299842 6 1 0 -0.369787 -1.244989 2.299849 7 6 0 0.755834 0.691753 -0.890008 8 1 0 0.450432 1.346349 -1.694773 9 6 0 0.755713 -0.691636 -0.889849 10 1 0 0.450674 -1.346101 -1.694880 11 1 0 -0.963106 -2.445239 0.238387 12 1 0 -0.964835 2.445425 0.238345 13 8 0 1.797283 1.144088 -0.083260 14 8 0 1.797042 -1.143999 -0.082963 15 6 0 2.587464 0.000107 0.207541 16 1 0 2.855661 0.000120 1.267714 17 1 0 3.494675 -0.000004 -0.422504 18 6 0 -2.082723 -0.779154 -0.707083 19 1 0 -1.883347 -1.172423 -1.713010 20 1 0 -3.087608 -1.140134 -0.448064 21 6 0 -2.082766 0.778508 -0.707615 22 1 0 -3.087961 1.139621 -0.449978 23 1 0 -1.882335 1.171121 -1.713598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534307 0.9990724 0.9274475 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73816 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20300 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05925 2.07781 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80347 2.88869 2.89674 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 5 2PZ -0.00003 0.00000 -0.00004 0.00014 -0.00014 6 3S -0.00078 0.00057 0.00056 0.00021 -0.00042 7 3PX -0.00009 0.00004 0.00004 0.00015 -0.00041 8 3PY 0.00023 -0.00017 0.00012 -0.00018 0.00110 9 3PZ 0.00030 -0.00015 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00002 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 -0.00001 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00002 0.00001 -0.00004 0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 17 2S -0.00014 0.00000 0.00008 -0.00040 0.00093 18 2PX 0.00005 0.00001 0.00004 -0.00006 0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00103 -0.00016 -0.00054 0.00145 -0.00417 22 3PX -0.00012 -0.00008 -0.00018 0.00078 -0.00116 23 3PY -0.00041 0.00009 0.00038 -0.00028 0.00133 24 3PZ -0.00030 -0.00011 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 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3PY 0.00000 0.01587 0.00000 0.01485 0.00000 179 3PZ -0.00119 0.00000 0.00000 0.00000 -0.00302 180 4XX 0.00000 -0.00138 0.00000 -0.00137 0.00000 181 4YY 0.00000 0.00379 0.00000 0.00190 0.00000 182 4ZZ 0.00000 -0.00065 0.00000 -0.00137 0.00000 183 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00109 0.00000 0.00000 0.00000 0.00071 186 22 H 1S -0.00001 -0.00222 -0.00148 -0.00193 -0.00002 187 2S -0.00023 -0.00950 -0.00415 -0.00662 -0.00039 188 23 H 1S -0.00012 -0.00129 -0.00003 -0.00262 -0.00133 189 2S -0.00167 -0.00248 -0.00029 -0.00791 -0.00418 161 162 163 164 165 161 4XX 0.00161 162 4YY -0.00013 0.00123 163 4ZZ -0.00022 -0.00010 0.00156 164 4XY 0.00000 0.00000 0.00000 0.00089 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00045 168 2S -0.00306 -0.00121 0.00568 0.00002 0.00008 169 20 H 1S 0.00518 -0.00087 -0.00094 0.00172 0.00078 170 2S 0.00546 -0.00159 -0.00261 0.00038 0.00015 171 21 C 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 172 2S -0.00023 0.00253 -0.00022 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00109 0.00000 174 2PY -0.00059 0.00253 -0.00062 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00138 0.00379 -0.00065 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 178 3PY -0.00137 0.00190 -0.00137 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY -0.00001 -0.00003 -0.00002 0.00000 0.00000 182 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00014 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00001 0.00003 0.00000 0.00006 0.00000 187 2S -0.00008 -0.00005 0.00021 0.00029 0.00000 188 23 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 189 2S 0.00024 -0.00015 -0.00007 0.00002 0.00000 166 167 168 169 170 166 4YZ 0.00095 167 19 H 1S 0.00199 0.21677 168 2S 0.00044 0.11803 0.17239 169 20 H 1S 0.00010 -0.00052 -0.00875 0.21519 170 2S 0.00003 -0.00805 -0.02612 0.11331 0.15964 171 21 C 1S 0.00000 0.00000 0.00010 0.00000 0.00014 172 2S 0.00000 -0.00011 -0.00182 -0.00013 -0.00231 173 2PX 0.00000 -0.00001 -0.00018 -0.00014 -0.00158 174 2PY 0.00000 -0.00033 -0.00489 -0.00033 -0.00474 175 2PZ 0.00109 -0.00012 -0.00166 -0.00001 -0.00024 176 3S 0.00000 -0.00129 -0.00250 -0.00222 -0.00949 177 3PX 0.00000 -0.00003 -0.00028 -0.00148 -0.00415 178 3PY 0.00000 -0.00262 -0.00791 -0.00193 -0.00662 179 3PZ 0.00071 -0.00133 -0.00417 -0.00002 -0.00039 180 4XX 0.00000 0.00000 0.00024 -0.00001 -0.00008 181 4YY 0.00000 0.00002 -0.00015 0.00003 -0.00005 182 4ZZ 0.00000 0.00000 -0.00007 0.00000 0.00021 183 4XY 0.00000 0.00000 0.00002 0.00006 0.00029 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ -0.00015 0.00006 0.00030 0.00001 0.00003 186 22 H 1S 0.00001 0.00000 0.00043 -0.00005 -0.00190 187 2S 0.00003 0.00037 0.00391 -0.00190 -0.00682 188 23 H 1S 0.00006 -0.00004 -0.00166 0.00000 0.00037 189 2S 0.00030 -0.00166 -0.00812 0.00043 0.00391 171 172 173 174 175 171 21 C 1S 2.05093 172 2S -0.01173 0.30675 173 2PX 0.00000 0.00000 0.39947 174 2PY 0.00000 0.00000 0.00000 0.38112 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.40014 176 3S -0.03468 0.23024 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10533 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10201 180 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00374 0.00000 0.00000 0.00000 182 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00167 0.02754 0.08146 0.00963 0.00592 187 2S -0.00062 0.01033 0.05296 0.00575 0.00399 188 23 H 1S -0.00165 0.02726 0.00379 0.01176 0.08206 189 2S -0.00051 0.00973 0.00278 0.00735 0.05512 176 177 178 179 180 176 3S 0.31660 177 3PX 0.00000 0.08893 178 3PY 0.00000 0.00000 0.08740 179 3PZ 0.00000 0.00000 0.00000 0.08365 180 4XX 0.00039 0.00000 0.00000 0.00000 0.00161 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03249 0.05359 0.00702 0.00300 0.00518 187 2S 0.00685 0.05342 0.00609 0.00312 0.00547 188 23 H 1S 0.02945 0.00217 0.00755 0.05195 -0.00099 189 2S -0.00243 0.00261 0.00716 0.05289 -0.00306 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00156 183 4XY 0.00000 0.00000 0.00089 184 4XZ 0.00000 0.00000 0.00000 0.00065 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 187 2S -0.00158 -0.00262 0.00038 0.00015 0.00003 188 23 H 1S -0.00081 0.00520 0.00006 0.00046 0.00199 189 2S -0.00121 0.00568 0.00002 0.00009 0.00044 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11332 0.15965 188 23 H 1S -0.00052 -0.00805 0.21678 189 2S -0.00875 -0.02613 0.11804 0.17242 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60693 4 2PY 0.74879 5 2PZ 0.72130 6 3S 0.49774 7 3PX 0.40282 8 3PY 0.20000 9 3PZ 0.21534 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70376 18 2PX 0.60222 19 2PY 0.72576 20 2PZ 0.69720 21 3S 0.58674 22 3PX 0.33982 23 3PY 0.24537 24 3PZ 0.24614 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70374 33 2PX 0.60231 34 2PY 0.72571 35 2PZ 0.69715 36 3S 0.58683 37 3PX 0.33958 38 3PY 0.24549 39 3PZ 0.24622 40 4XX -0.01605 41 4YY 0.01165 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00784 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70787 48 2PX 0.60700 49 2PY 0.74877 50 2PZ 0.72128 51 3S 0.49776 52 3PX 0.40281 53 3PY 0.20003 54 3PZ 0.21531 55 4XX -0.01974 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34345 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70369 67 2PX 0.60644 68 2PY 0.75459 69 2PZ 0.64390 70 3S 0.48903 71 3PX 0.27371 72 3PY 0.17605 73 3PZ 0.24782 74 4XX -0.00673 75 4YY 0.00492 76 4ZZ -0.00148 77 4XY 0.01212 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31106 82 9 C 1S 1.99220 83 2S 0.70366 84 2PX 0.60645 85 2PY 0.75457 86 2PZ 0.64394 87 3S 0.48910 88 3PX 0.27373 89 3PY 0.17609 90 3PZ 0.24778 91 4XX -0.00674 92 4YY 0.00491 93 4ZZ -0.00146 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31108 99 11 H 1S 0.53316 100 2S 0.34210 101 12 H 1S 0.53316 102 2S 0.34213 103 13 O 1S 1.99235 104 2S 0.89848 105 2PX 0.90462 106 2PY 0.96627 107 2PZ 1.04402 108 3S 1.01127 109 3PX 0.48633 110 3PY 0.56107 111 3PZ 0.60065 112 4XX 0.00299 113 4YY -0.00142 114 4ZZ -0.00756 115 4XY 0.00877 116 4XZ 0.00462 117 4YZ 0.00584 118 14 O 1S 1.99235 119 2S 0.89849 120 2PX 0.90461 121 2PY 0.96622 122 2PZ 1.04403 123 3S 1.01135 124 3PX 0.48633 125 3PY 0.56112 126 3PZ 0.60067 127 4XX 0.00298 128 4YY -0.00142 129 4ZZ -0.00757 130 4XY 0.00877 131 4XZ 0.00462 132 4YZ 0.00583 133 15 C 1S 1.99194 134 2S 0.71161 135 2PX 0.67632 136 2PY 0.53364 137 2PZ 0.77481 138 3S 0.44898 139 3PX 0.18880 140 3PY 0.10122 141 3PZ 0.28845 142 4XX 0.00762 143 4YY 0.00402 144 4ZZ 0.01050 145 4XY 0.02513 146 4XZ 0.01632 147 4YZ 0.01270 148 16 H 1S 0.54105 149 2S 0.30638 150 17 H 1S 0.54065 151 2S 0.33334 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70885 155 2PY 0.68425 156 2PZ 0.71025 157 3S 0.58576 158 3PX 0.31159 159 3PY 0.27243 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00752 167 19 H 1S 0.53342 168 2S 0.33924 169 20 H 1S 0.52925 170 2S 0.32171 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70887 174 2PY 0.68425 175 2PZ 0.71023 176 3S 0.58577 177 3PX 0.31165 178 3PY 0.27241 179 3PZ 0.30475 180 4XX 0.00443 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00713 184 4XZ 0.00535 185 4YZ 0.00751 186 22 H 1S 0.52925 187 2S 0.32173 188 23 H 1S 0.53342 189 2S 0.33924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863602 0.567622 -0.040453 0.513844 0.366951 -0.050066 2 C 0.567622 4.996652 -0.023077 -0.040452 -0.049079 0.005862 3 C -0.040453 -0.023077 4.996853 0.567495 0.005864 -0.049074 4 C 0.513844 -0.040452 0.567495 4.863874 -0.050075 0.366958 5 H 0.366951 -0.049079 0.005864 -0.050075 0.612048 -0.007056 6 H -0.050066 0.005862 -0.049074 0.366958 -0.007056 0.612024 7 C -0.014239 0.108638 -0.005104 -0.027162 0.000048 0.000247 8 H -0.000244 -0.025368 0.001566 0.001157 -0.000105 0.000012 9 C -0.027117 -0.005093 0.108730 -0.014318 0.000248 0.000045 10 H 0.001154 0.001567 -0.025407 -0.000239 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038392 -0.000146 -0.007910 12 H -0.038390 0.361728 0.000197 0.007058 -0.007912 -0.000146 13 O 0.001622 -0.020417 -0.000064 0.002500 0.000453 -0.000013 14 O 0.002490 -0.000062 -0.020475 0.001627 -0.000013 0.000457 15 C 0.002091 0.001060 0.001064 0.002096 0.000109 0.000109 16 H -0.000026 0.000223 0.000223 -0.000027 0.000088 0.000088 17 H 0.000173 -0.000104 -0.000105 0.000173 0.000002 0.000002 18 C -0.030109 -0.035101 0.371206 -0.024793 -0.000117 0.005621 19 H 0.000898 0.001634 -0.037699 0.003493 0.000016 -0.000185 20 H 0.001831 0.002200 -0.034290 -0.005815 -0.000002 -0.000064 21 C -0.024799 0.371270 -0.035082 -0.030126 0.005622 -0.000116 22 H -0.005797 -0.034288 0.002211 0.001824 -0.000064 -0.000002 23 H 0.003486 -0.037719 0.001624 0.000900 -0.000185 0.000016 7 8 9 10 11 12 1 C -0.014239 -0.000244 -0.027117 0.001154 0.007059 -0.038390 2 C 0.108638 -0.025368 -0.005093 0.001567 0.000197 0.361728 3 C -0.005104 0.001566 0.108730 -0.025407 0.361728 0.000197 4 C -0.027162 0.001157 -0.014318 -0.000239 -0.038392 0.007058 5 H 0.000048 -0.000105 0.000248 0.000012 -0.000146 -0.007912 6 H 0.000247 0.000012 0.000045 -0.000105 -0.007910 -0.000146 7 C 4.925754 0.363408 0.511382 -0.045553 0.000946 -0.008914 8 H 0.363408 0.566919 -0.045550 -0.000242 -0.000045 0.000009 9 C 0.511382 -0.045550 4.925887 0.363417 -0.008937 0.000943 10 H -0.045553 -0.000242 0.363417 0.566983 0.000004 -0.000045 11 H 0.000946 -0.000045 -0.008937 0.000004 0.610150 -0.000003 12 H -0.008914 0.000009 0.000943 -0.000045 -0.000003 0.610162 13 O 0.232679 -0.034864 -0.040899 0.002095 -0.000014 0.000693 14 O -0.040894 0.002095 0.232623 -0.034867 0.000696 -0.000014 15 C -0.062513 0.005512 -0.062511 0.005510 -0.000074 -0.000073 16 H 0.005085 -0.000316 0.005086 -0.000316 0.000003 0.000003 17 H 0.005053 0.000720 0.005052 0.000722 0.000000 0.000000 18 C -0.008682 0.000179 -0.016365 -0.002061 -0.053186 0.005215 19 H 0.000463 -0.000510 -0.005279 0.007905 -0.001215 -0.000165 20 H 0.000388 0.000014 0.002108 -0.000275 -0.000540 -0.000109 21 C -0.016299 -0.002071 -0.008672 0.000176 0.005215 -0.053196 22 H 0.002105 -0.000275 0.000389 0.000014 -0.000109 -0.000544 23 H -0.005298 0.007920 0.000464 -0.000512 -0.000165 -0.001207 13 14 15 16 17 18 1 C 0.001622 0.002490 0.002091 -0.000026 0.000173 -0.030109 2 C -0.020417 -0.000062 0.001060 0.000223 -0.000104 -0.035101 3 C -0.000064 -0.020475 0.001064 0.000223 -0.000105 0.371206 4 C 0.002500 0.001627 0.002096 -0.000027 0.000173 -0.024793 5 H 0.000453 -0.000013 0.000109 0.000088 0.000002 -0.000117 6 H -0.000013 0.000457 0.000109 0.000088 0.000002 0.005621 7 C 0.232679 -0.040894 -0.062513 0.005085 0.005053 -0.008682 8 H -0.034864 0.002095 0.005512 -0.000316 0.000720 0.000179 9 C -0.040899 0.232623 -0.062511 0.005086 0.005052 -0.016365 10 H 0.002095 -0.034867 0.005510 -0.000316 0.000722 -0.002061 11 H -0.000014 0.000696 -0.000074 0.000003 0.000000 -0.053186 12 H 0.000693 -0.000014 -0.000073 0.000003 0.000000 0.005215 13 O 8.198768 -0.046018 0.265694 -0.034080 -0.050480 0.000172 14 O -0.046018 8.198974 0.265647 -0.034085 -0.050454 0.000369 15 C 0.265694 0.265647 4.653395 0.370048 0.344922 0.000003 16 H -0.034080 -0.034085 0.370048 0.603082 -0.067649 -0.000003 17 H -0.050480 -0.050454 0.344922 -0.067649 0.685950 0.000003 18 C 0.000172 0.000369 0.000003 -0.000003 0.000003 5.075104 19 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 0.356920 20 H -0.000001 -0.000024 0.000000 0.000000 0.000000 0.368641 21 C 0.000365 0.000171 0.000003 -0.000003 0.000003 0.329148 22 H -0.000024 -0.000001 0.000000 0.000000 0.000000 -0.035154 23 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 -0.028741 19 20 21 22 23 1 C 0.000898 0.001831 -0.024799 -0.005797 0.003486 2 C 0.001634 0.002200 0.371270 -0.034288 -0.037719 3 C -0.037699 -0.034290 -0.035082 0.002211 0.001624 4 C 0.003493 -0.005815 -0.030126 0.001824 0.000900 5 H 0.000016 -0.000002 0.005622 -0.000064 -0.000185 6 H -0.000185 -0.000064 -0.000116 -0.000002 0.000016 7 C 0.000463 0.000388 -0.016299 0.002105 -0.005298 8 H -0.000510 0.000014 -0.002071 -0.000275 0.007920 9 C -0.005279 0.002108 -0.008672 0.000389 0.000464 10 H 0.007905 -0.000275 0.000176 0.000014 -0.000512 11 H -0.001215 -0.000540 0.005215 -0.000109 -0.000165 12 H -0.000165 -0.000109 -0.053196 -0.000544 -0.001207 13 O -0.000004 -0.000001 0.000365 -0.000024 0.000142 14 O 0.000142 -0.000024 0.000171 -0.000001 -0.000004 15 C -0.000011 0.000000 0.000003 0.000000 -0.000011 16 H -0.000001 0.000000 -0.000003 0.000000 -0.000001 17 H 0.000001 0.000000 0.000003 0.000000 0.000001 18 C 0.356920 0.368641 0.329148 -0.035154 -0.028741 19 H 0.625216 -0.043442 -0.028747 0.004708 -0.011487 20 H -0.043442 0.601463 -0.035154 -0.010679 0.004714 21 C -0.028747 -0.035154 5.075063 0.368642 0.356901 22 H 0.004708 -0.010679 0.368642 0.601482 -0.043457 23 H -0.011487 0.004714 0.356901 -0.043457 0.625278 Mulliken charges: 1 1 C -0.101584 2 C -0.147890 3 C -0.147932 4 C -0.101600 5 H 0.123296 6 H 0.123299 7 C 0.078461 8 H 0.160078 9 C 0.078369 10 H 0.160062 11 H 0.124737 12 H 0.124711 13 O -0.478305 14 O -0.478381 15 C 0.207928 16 H 0.152577 17 H 0.126017 18 C -0.278272 19 H 0.127349 20 H 0.149035 21 C -0.278316 22 H 0.149019 23 H 0.127341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021712 2 C -0.023179 3 C -0.023195 4 C 0.021699 7 C 0.238539 9 C 0.238431 13 O -0.478305 14 O -0.478381 15 C 0.486522 18 C -0.001888 21 C -0.001956 Electronic spatial extent (au): = 1485.1465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0005 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3031 ZZ= -62.1439 XY= -0.0006 XZ= 2.8244 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= -0.0006 XZ= 2.8244 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7698 YYY= 0.0030 ZZZ= -0.9040 XYY= -4.0793 XXY= 0.0020 XXZ= 0.4500 XZZ= 11.0202 YZZ= 0.0027 YYZ= -2.8062 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8736 YYYY= -453.5174 ZZZZ= -374.8199 XXXY= 0.0045 XXXZ= 18.8565 YYYX= -0.0089 YYYZ= 0.0023 ZZZX= 10.3957 ZZZY= 0.0070 XXYY= -281.2177 XXZZ= -255.2237 YYZZ= -134.5000 XXYZ= -0.0013 YYXZ= 1.1868 ZZXY= -0.0016 N-N= 6.491485232897D+02 E-N=-2.463404840046D+03 KE= 4.958693139595D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168166 29.026295 2 O -19.168128 29.026324 3 O -10.286021 15.888300 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881680 7 O -10.185615 15.887769 8 O -10.184998 15.891286 9 O -10.184982 15.885127 10 O -10.169177 15.876569 11 O -10.168687 15.886134 12 O -1.102110 2.290468 13 O -1.006403 2.783785 14 O -0.830584 1.393777 15 O -0.761101 1.732926 16 O -0.735993 1.473514 17 O -0.729959 1.511908 18 O -0.641463 1.871418 19 O -0.607850 1.696437 20 O -0.606735 1.505445 21 O -0.585296 1.405905 22 O -0.528810 1.344186 23 O -0.500666 1.235633 24 O -0.494693 0.988552 25 O -0.470844 1.372464 26 O -0.453096 1.129829 27 O -0.451442 1.558000 28 O -0.439883 1.455763 29 O -0.408474 1.373779 30 O -0.397518 1.222880 31 O -0.388484 1.335215 32 O -0.379532 1.738050 33 O -0.362680 1.577120 34 O -0.351207 2.030562 35 O -0.345829 1.372146 36 O -0.328501 2.080099 37 O -0.322522 1.474692 38 O -0.317248 1.376128 39 O -0.274649 1.485704 40 O -0.196483 1.364482 41 O -0.190516 1.731250 42 V -0.004619 1.485940 43 V 0.015435 1.609497 44 V 0.081001 0.915248 45 V 0.109308 1.687724 46 V 0.112675 1.183792 47 V 0.119650 0.934080 48 V 0.130578 1.027796 49 V 0.133835 1.168542 50 V 0.145662 1.769740 51 V 0.154506 1.476280 52 V 0.169647 1.340487 53 V 0.171651 1.165980 54 V 0.175191 1.480811 55 V 0.180017 1.673863 56 V 0.197236 1.280000 57 V 0.202999 1.210210 58 V 0.212509 2.247407 59 V 0.242897 1.377406 60 V 0.243186 1.426317 61 V 0.247894 1.298382 62 V 0.305769 1.659873 63 V 0.317431 1.461576 64 V 0.328672 1.784430 65 V 0.375849 2.420485 66 V 0.435525 1.974846 67 V 0.470778 1.836042 68 V 0.482679 1.849515 69 V 0.487318 1.723799 70 V 0.505736 1.943572 71 V 0.530408 2.089309 72 V 0.534094 2.108584 73 V 0.546821 2.682740 74 V 0.570173 2.010582 75 V 0.573647 2.105100 76 V 0.582499 1.894574 77 V 0.582924 2.331570 78 V 0.605968 2.037506 79 V 0.626451 1.941510 80 V 0.646688 2.544769 81 V 0.651717 2.585726 82 V 0.680284 2.396477 83 V 0.691774 2.207462 84 V 0.725477 2.419976 85 V 0.738155 2.502948 86 V 0.747106 2.102212 87 V 0.763061 2.595426 88 V 0.804862 2.689968 89 V 0.813029 2.493374 90 V 0.824738 2.636213 91 V 0.835676 2.550315 92 V 0.847813 2.543930 93 V 0.849116 2.717368 94 V 0.859111 2.467553 95 V 0.866606 2.758934 96 V 0.882296 2.477130 97 V 0.888054 2.763391 98 V 0.891084 2.716567 99 V 0.897251 2.421028 100 V 0.904017 2.640420 101 V 0.919499 2.645894 102 V 0.950550 2.581719 103 V 0.962275 2.723176 104 V 0.973371 2.502646 105 V 0.985607 2.701824 106 V 1.011360 2.626874 107 V 1.053435 2.444076 108 V 1.076116 2.863414 109 V 1.120439 2.670266 110 V 1.129672 2.448814 111 V 1.140324 2.491366 112 V 1.148108 2.912335 113 V 1.199609 2.730978 114 V 1.203000 2.410695 115 V 1.251521 2.443033 116 V 1.289971 2.614587 117 V 1.314332 3.088282 118 V 1.329327 2.513778 119 V 1.399923 2.550932 120 V 1.415049 2.593814 121 V 1.441407 2.613826 122 V 1.462977 2.614747 123 V 1.486731 2.665676 124 V 1.533141 2.751282 125 V 1.563865 2.815567 126 V 1.584158 2.784689 127 V 1.629006 2.826466 128 V 1.644027 2.794675 129 V 1.679859 2.875105 130 V 1.732423 2.883876 131 V 1.746853 2.873366 132 V 1.759803 3.108723 133 V 1.792154 3.008141 134 V 1.857994 3.081152 135 V 1.870895 3.167648 136 V 1.893822 3.375194 137 V 1.898638 3.266034 138 V 1.944175 3.272843 139 V 1.961290 3.454062 140 V 1.963134 3.439931 141 V 1.988864 3.731310 142 V 2.013157 3.677566 143 V 2.015463 3.676295 144 V 2.023246 3.500490 145 V 2.059250 3.569071 146 V 2.077814 3.498403 147 V 2.098827 3.469755 148 V 2.113563 3.535435 149 V 2.181231 3.674403 150 V 2.183734 3.631583 151 V 2.237843 3.551372 152 V 2.261895 3.625870 153 V 2.278222 3.580921 154 V 2.279628 3.533984 155 V 2.316286 3.724492 156 V 2.318618 3.591523 157 V 2.372399 3.754123 158 V 2.414593 3.847202 159 V 2.448603 3.809391 160 V 2.459893 3.794927 161 V 2.464068 3.874412 162 V 2.482331 3.840176 163 V 2.510894 4.035276 164 V 2.550417 3.953427 165 V 2.590767 4.382826 166 V 2.633658 4.414821 167 V 2.648750 4.252945 168 V 2.674131 4.230546 169 V 2.691908 4.389547 170 V 2.701513 4.314833 171 V 2.754763 4.306839 172 V 2.767596 4.287603 173 V 2.803465 4.638534 174 V 2.888693 4.501892 175 V 2.896739 4.660077 176 V 2.943396 4.756904 177 V 3.132759 4.935454 178 V 3.137589 4.878512 179 V 4.011886 10.923884 180 V 4.124319 10.773863 181 V 4.127739 10.127574 182 V 4.223123 10.317913 183 V 4.288359 10.231822 184 V 4.360770 10.435651 185 V 4.379918 10.329783 186 V 4.448627 10.394593 187 V 4.509006 10.502720 188 V 4.603265 10.567505 189 V 4.870959 11.529684 Total kinetic energy from orbitals= 4.958693139595D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d)|C9H12O2|APS315|01-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.7853607692,-0.7057701049,1.5291914874|C,1.1081760943,-1.36651577 5,0.3582074449|C,1.107443738,1.3662609207,0.3578558373|C,0.7849901178, 0.7056614313,1.5290652837|H,0.318792461,-1.2454540805,2.3494356143|H,0 .3179835756,1.2452299331,2.3491268255|C,-0.7167172242,-0.6917609717,-0 .8712207084|H,-0.3886351227,-1.3464853875,-1.6669029202|C,-0.716442775 2,0.69162768,-0.8712162255|H,-0.3885647175,1.3459646804,-1.6673244506| H,0.9698065693,2.4451714926,0.3052287103|H,0.9709765497,-2.4454926811, 0.3057947351|O,-1.780733031,-1.1438857418,-0.0943559251|O,-1.780238746 9,1.1442016069,-0.0943127946|C,-2.5787314886,0.0002173695,0.1737330044 |H,-2.876960588,0.0003586152,1.2258527184|H,-3.4676629166,0.0003555382 ,-0.4818498136|C,2.115660174,0.7788511913,-0.607838122|H,1.9450076042, 1.1720240986,-1.6190715681|H,3.1128160884,1.1397502888,-0.3203959168|C ,2.115539871,-0.7788105031,-0.6081909134|H,3.1129623651,-1.1400053889, -0.3220390883|H,1.943744633,-1.1715192122,-1.6194202147||Version=EM64W -G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.918e-009|RMSF=1.425e-005| Dipole=0.0623551,-0.0002449,-0.424867|Quadrupole=0.4503325,-1.7112094, 1.2608769,-0.0008972,-2.1263212,-0.0001739|PG=C01 [X(C9H12O2)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 33 minutes 29.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 10:18:35 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7853607692,-0.7057701049,1.5291914874 C,0,1.1081760943,-1.366515775,0.3582074449 C,0,1.107443738,1.3662609207,0.3578558373 C,0,0.7849901178,0.7056614313,1.5290652837 H,0,0.318792461,-1.2454540805,2.3494356143 H,0,0.3179835756,1.2452299331,2.3491268255 C,0,-0.7167172242,-0.6917609717,-0.8712207084 H,0,-0.3886351227,-1.3464853875,-1.6669029202 C,0,-0.7164427752,0.69162768,-0.8712162255 H,0,-0.3885647175,1.3459646804,-1.6673244506 H,0,0.9698065693,2.4451714926,0.3052287103 H,0,0.9709765497,-2.4454926811,0.3057947351 O,0,-1.780733031,-1.1438857418,-0.0943559251 O,0,-1.7802387469,1.1442016069,-0.0943127946 C,0,-2.5787314886,0.0002173695,0.1737330044 H,0,-2.876960588,0.0003586152,1.2258527184 H,0,-3.4676629166,0.0003555382,-0.4818498136 C,0,2.115660174,0.7788511913,-0.607838122 H,0,1.9450076042,1.1720240986,-1.6190715681 H,0,3.1128160884,1.1397502888,-0.3203959168 C,0,2.115539871,-0.7788105031,-0.6081909134 H,0,3.1129623651,-1.1400053889,-0.3220390883 H,0,1.943744633,-1.1715192122,-1.6194202147 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(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3015 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3005 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.4204 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4206 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0936 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.1045 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5441 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1292 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7626 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3058 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0013 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 120.6761 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4905 calculate D2E/DX2 analytically ! ! A8 A(7,2,21) 94.1728 calculate D2E/DX2 analytically ! ! A9 A(12,2,21) 115.9484 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3275 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 118.9991 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 120.6619 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4697 calculate D2E/DX2 analytically ! ! A14 A(9,3,18) 94.208 calculate D2E/DX2 analytically ! ! A15 A(11,3,18) 115.9495 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5382 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7618 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1329 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5666 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0387 calculate D2E/DX2 analytically ! ! A21 A(2,7,13) 102.2749 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2567 calculate D2E/DX2 analytically ! ! A23 A(8,7,13) 116.4629 calculate D2E/DX2 analytically ! ! A24 A(9,7,13) 108.9505 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0624 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5955 calculate D2E/DX2 analytically ! ! A27 A(3,9,14) 102.2532 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2386 calculate D2E/DX2 analytically ! ! A29 A(7,9,14) 108.9519 calculate D2E/DX2 analytically ! ! A30 A(10,9,14) 116.4605 calculate D2E/DX2 analytically ! ! A31 A(7,13,15) 105.8414 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 105.8354 calculate D2E/DX2 analytically ! ! A33 A(13,15,14) 107.2914 calculate D2E/DX2 analytically ! ! A34 A(13,15,16) 109.5662 calculate D2E/DX2 analytically ! ! A35 A(13,15,17) 109.89 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 109.555 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 109.8933 calculate D2E/DX2 analytically ! ! A38 A(16,15,17) 110.5829 calculate D2E/DX2 analytically ! ! A39 A(3,18,19) 110.1675 calculate D2E/DX2 analytically ! ! A40 A(3,18,20) 108.055 calculate D2E/DX2 analytically ! ! A41 A(3,18,21) 112.8249 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3254 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.9625 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.1839 calculate D2E/DX2 analytically ! ! A45 A(2,21,18) 112.8255 calculate D2E/DX2 analytically ! ! A46 A(2,21,22) 108.0616 calculate D2E/DX2 analytically ! ! A47 A(2,21,23) 110.1622 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.1845 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.9635 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3218 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0144 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1519 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,21) 33.2707 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6948 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4427 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,21) -161.02 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7522 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7609 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0108 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1622 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.1036 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,13) -57.3709 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0301 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2357 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,13) 63.7612 calculate D2E/DX2 analytically ! ! D17 D(21,2,7,8) 64.1641 calculate D2E/DX2 analytically ! ! D18 D(21,2,7,9) -64.5701 calculate D2E/DX2 analytically ! ! D19 D(21,2,7,13) -179.0445 calculate D2E/DX2 analytically ! ! D20 D(1,2,21,18) -31.495 calculate D2E/DX2 analytically ! ! D21 D(1,2,21,22) 89.3197 calculate D2E/DX2 analytically ! ! D22 D(1,2,21,23) -156.1094 calculate D2E/DX2 analytically ! ! D23 D(7,2,21,18) 69.5469 calculate D2E/DX2 analytically ! ! D24 D(7,2,21,22) -169.6384 calculate D2E/DX2 analytically ! ! D25 D(7,2,21,23) -55.0675 calculate D2E/DX2 analytically ! ! D26 D(12,2,21,18) 172.2184 calculate D2E/DX2 analytically ! ! D27 D(12,2,21,22) -66.9669 calculate D2E/DX2 analytically ! ! D28 D(12,2,21,23) 47.604 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0337 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.662 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1593 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4636 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,1) -33.3033 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,6) 161.0009 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0878 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1815 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,14) 57.3877 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2183 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.051 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,14) -63.7428 calculate D2E/DX2 analytically ! ! D41 D(18,3,9,7) 64.5819 calculate D2E/DX2 analytically ! ! D42 D(18,3,9,10) -64.1489 calculate D2E/DX2 analytically ! ! D43 D(18,3,9,14) 179.0574 calculate D2E/DX2 analytically ! ! D44 D(4,3,18,19) 156.2023 calculate D2E/DX2 analytically ! ! D45 D(4,3,18,20) -89.2234 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,21) 31.5856 calculate D2E/DX2 analytically ! ! D47 D(9,3,18,19) 55.1158 calculate D2E/DX2 analytically ! ! D48 D(9,3,18,20) 169.6901 calculate D2E/DX2 analytically ! ! D49 D(9,3,18,21) -69.5008 calculate D2E/DX2 analytically ! ! D50 D(11,3,18,19) -47.5505 calculate D2E/DX2 analytically ! ! D51 D(11,3,18,20) 67.0237 calculate D2E/DX2 analytically ! ! D52 D(11,3,18,21) -172.1672 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0108 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5899 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,14) -109.895 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5612 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0394 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,14) 148.5545 calculate D2E/DX2 analytically ! ! D59 D(13,7,9,3) 109.8866 calculate D2E/DX2 analytically ! ! D60 D(13,7,9,10) -148.5128 calculate D2E/DX2 analytically ! ! D61 D(13,7,9,14) 0.0023 calculate D2E/DX2 analytically ! ! D62 D(2,7,13,15) 123.7858 calculate D2E/DX2 analytically ! ! D63 D(8,7,13,15) -141.6425 calculate D2E/DX2 analytically ! ! D64 D(9,7,13,15) 10.7214 calculate D2E/DX2 analytically ! ! D65 D(3,9,14,15) -123.8048 calculate D2E/DX2 analytically ! ! D66 D(7,9,14,15) -10.7233 calculate D2E/DX2 analytically ! ! D67 D(10,9,14,15) 141.6021 calculate D2E/DX2 analytically ! ! D68 D(7,13,15,14) -17.2681 calculate D2E/DX2 analytically ! ! D69 D(7,13,15,16) -136.1287 calculate D2E/DX2 analytically ! ! D70 D(7,13,15,17) 102.1785 calculate D2E/DX2 analytically ! ! D71 D(9,14,15,13) 17.2688 calculate D2E/DX2 analytically ! ! D72 D(9,14,15,16) 136.1366 calculate D2E/DX2 analytically ! ! D73 D(9,14,15,17) -102.1756 calculate D2E/DX2 analytically ! ! D74 D(3,18,21,2) -0.0555 calculate D2E/DX2 analytically ! ! D75 D(3,18,21,22) -120.2277 calculate D2E/DX2 analytically ! ! D76 D(3,18,21,23) 124.1197 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,2) -124.2366 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.5913 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -0.0613 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,2) 120.1074 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) -0.0647 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -115.7173 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785361 -0.705770 1.529191 2 6 0 1.108176 -1.366516 0.358207 3 6 0 1.107444 1.366261 0.357856 4 6 0 0.784990 0.705661 1.529065 5 1 0 0.318792 -1.245454 2.349436 6 1 0 0.317984 1.245230 2.349127 7 6 0 -0.716717 -0.691761 -0.871221 8 1 0 -0.388635 -1.346485 -1.666903 9 6 0 -0.716443 0.691628 -0.871216 10 1 0 -0.388565 1.345965 -1.667324 11 1 0 0.969807 2.445171 0.305229 12 1 0 0.970977 -2.445493 0.305795 13 8 0 -1.780733 -1.143886 -0.094356 14 8 0 -1.780239 1.144202 -0.094313 15 6 0 -2.578731 0.000217 0.173733 16 1 0 -2.876961 0.000359 1.225853 17 1 0 -3.467663 0.000356 -0.481850 18 6 0 2.115660 0.778851 -0.607838 19 1 0 1.945008 1.172024 -1.619072 20 1 0 3.112816 1.139750 -0.320396 21 6 0 2.115540 -0.778811 -0.608191 22 1 0 3.112962 -1.140005 -0.322039 23 1 0 1.943745 -1.171519 -1.619420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 C 2.401890 2.732777 0.000000 4 C 1.411432 2.401932 1.382787 0.000000 5 H 1.087081 2.145407 3.377783 2.167302 0.000000 6 H 2.167288 3.377777 2.145473 1.087074 2.490684 7 C 2.831680 2.301526 3.012249 3.157418 3.428044 8 H 3.464650 2.518316 3.700931 3.975288 4.079416 9 C 3.157545 3.012751 2.300502 2.831227 3.898281 10 H 3.975604 3.701427 2.517898 3.464697 4.832201 11 H 3.385342 3.814566 1.088927 2.134907 4.268878 12 H 2.134898 1.088927 3.814551 3.385374 2.458029 13 O 3.068011 2.932605 3.853167 3.555173 3.223421 14 O 3.555343 3.853754 2.931293 3.067258 4.011021 15 C 3.694970 3.936404 3.935462 3.694482 3.831582 16 H 3.742089 4.301450 4.300533 3.741560 3.609339 17 H 4.757217 4.848952 4.847928 4.756710 4.889321 18 C 2.922446 2.559466 1.514634 2.518411 4.008992 19 H 3.844795 3.324771 2.155802 3.387315 4.923193 20 H 3.499138 3.280313 2.129049 3.004615 4.541340 21 C 2.518554 1.514630 2.559460 2.922650 3.491935 22 H 3.005552 2.129134 3.281118 3.500361 3.867206 23 H 3.387112 2.155739 3.324056 3.844409 4.289260 6 7 8 9 10 6 H 0.000000 7 C 3.897843 0.000000 8 H 4.831645 1.081394 0.000000 9 C 3.427408 1.383389 2.212347 0.000000 10 H 4.079367 2.212191 2.692450 1.081411 0.000000 11 H 2.458099 3.750832 4.484566 2.702291 2.635222 12 H 4.268845 2.703563 2.635886 3.751568 4.485165 13 O 4.010373 1.392862 2.109950 2.259499 3.257563 14 O 3.222288 2.259518 3.257779 1.392862 2.109936 15 C 3.830581 2.244518 3.161973 2.244568 3.161860 16 H 3.608201 3.089239 4.046454 3.089237 4.046387 17 H 4.888278 2.863274 3.563530 2.863333 3.563265 18 C 3.491818 3.202254 3.451111 2.845660 2.777638 19 H 4.289425 3.334330 3.433812 2.805956 2.340543 20 H 3.866338 4.280557 4.500512 3.894540 3.757181 21 C 4.009199 2.845776 2.777412 3.201796 3.450648 22 H 4.542728 3.894736 3.756658 4.280283 4.500059 23 H 4.922717 2.805000 2.339415 3.332825 3.432155 11 12 13 14 15 11 H 0.000000 12 H 4.890664 0.000000 13 O 4.539435 3.070213 0.000000 14 O 3.068372 4.540394 2.288087 0.000000 15 C 4.311289 4.312698 1.420438 1.420612 0.000000 16 H 4.649976 4.651378 2.062513 2.062526 1.093571 17 H 5.127158 5.128750 2.074891 2.075083 1.104531 18 C 2.218850 3.541387 4.375210 3.946545 4.822285 19 H 2.504966 4.211921 4.644280 4.025310 5.005147 20 H 2.586121 4.222980 5.404897 4.898277 5.825497 21 C 3.541342 2.218834 3.946929 4.374830 4.822289 22 H 4.223751 2.585841 4.898991 5.404894 5.825914 23 H 4.211090 2.505142 4.024713 4.642905 5.004114 16 17 18 19 20 16 H 0.000000 17 H 1.806980 0.000000 18 C 5.375382 5.638743 0.000000 19 H 5.719945 5.653590 1.098317 0.000000 20 H 6.290193 6.680344 1.098722 1.746819 0.000000 21 C 5.375489 5.638725 1.557662 2.203796 2.181344 22 H 6.290912 6.680613 2.181354 2.896876 2.279756 23 H 5.719097 5.652494 2.203814 2.343544 2.897613 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098325 1.746786 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 -0.813882 0.705864 1.466729 2 6 0 -1.103349 1.366439 0.286963 3 6 0 -1.102303 -1.366338 0.286953 4 6 0 -0.813351 -0.705568 1.466779 5 1 0 -0.370882 1.245695 2.299842 6 1 0 -0.369787 -1.244989 2.299849 7 6 0 0.755834 0.691753 -0.890008 8 1 0 0.450432 1.346349 -1.694773 9 6 0 0.755713 -0.691636 -0.889849 10 1 0 0.450674 -1.346101 -1.694880 11 1 0 -0.963106 -2.445239 0.238387 12 1 0 -0.964835 2.445425 0.238345 13 8 0 1.797283 1.144088 -0.083260 14 8 0 1.797042 -1.143999 -0.082963 15 6 0 2.587464 0.000107 0.207541 16 1 0 2.855661 0.000120 1.267714 17 1 0 3.494675 -0.000004 -0.422504 18 6 0 -2.082723 -0.779154 -0.707083 19 1 0 -1.883347 -1.172423 -1.713010 20 1 0 -3.087608 -1.140134 -0.448064 21 6 0 -2.082766 0.778508 -0.707615 22 1 0 -3.087961 1.139621 -0.449978 23 1 0 -1.882335 1.171121 -1.713598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534307 0.9990724 0.9274475 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.538013976718 1.333889159314 2.771715470618 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 -1.538013976718 1.333889159314 2.771715470618 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 -1.538013976718 1.333889159314 2.771715470618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.538013976718 1.333889159314 2.771715470618 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.085028335962 2.582195123543 0.542281215503 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 -2.085028335962 2.582195123543 0.542281215503 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 -2.085028335962 2.582195123543 0.542281215503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.085028335962 2.582195123543 0.542281215503 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083051514677 -2.582004263499 0.542262244842 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.083051514677 -2.582004263499 0.542262244842 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.083051514677 -2.582004263499 0.542262244842 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083051514677 -2.582004263499 0.542262244842 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537010311110 -1.333329811612 2.771809904566 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 -1.537010311110 -1.333329811612 2.771809904566 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 -1.537010311110 -1.333329811612 2.771809904566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537010311110 -1.333329811612 2.771809904566 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.700864707521 2.354021922563 4.346072173214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.700864707521 2.354021922563 4.346072173214 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.698796523529 -2.352688576672 4.346084525215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.698796523529 -2.352688576672 4.346084525215 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428318574503 1.307223260864 -1.681871167354 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428318574503 1.307223260864 -1.681871167354 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428318574503 1.307223260864 -1.681871167354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428318574503 1.307223260864 -1.681871167354 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851193837377 2.544230491394 -3.202656041352 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851193837377 2.544230491394 -3.202656041352 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428090752928 -1.307002450390 -1.681570746290 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.428090752928 -1.307002450390 -1.681570746290 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.428090752928 -1.307002450390 -1.681570746290 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428090752928 -1.307002450390 -1.681570746290 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851649550766 -2.543762802934 -3.202859161900 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 0.851649550766 -2.543762802934 -3.202859161900 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.820005899242 -4.620831295064 0.450485266028 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 -1.820005899242 -4.620831295064 0.450485266028 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.823274568654 4.621184349100 0.450407347259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.823274568654 4.621184349100 0.450407347259 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 37 S 6 bf 103 - 103 3.396372574019 2.162013075430 -0.157339445501 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 O13 Shell 38 SP 3 bf 104 - 107 3.396372574019 2.162013075430 -0.157339445501 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 O13 Shell 39 SP 1 bf 108 - 111 3.396372574019 2.162013075430 -0.157339445501 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 40 D 1 bf 112 - 117 3.396372574019 2.162013075430 -0.157339445501 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 41 S 6 bf 118 - 118 3.395917619456 -2.161845422901 -0.156777259160 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 O14 Shell 42 SP 3 bf 119 - 122 3.395917619456 -2.161845422901 -0.156777259160 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 O14 Shell 43 SP 1 bf 123 - 126 3.395917619456 -2.161845422901 -0.156777259160 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 44 D 1 bf 127 - 132 3.395917619456 -2.161845422901 -0.156777259160 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 4.889599152343 0.000202097341 0.392196123217 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 46 SP 3 bf 134 - 137 4.889599152343 0.000202097341 0.392196123217 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 47 SP 1 bf 138 - 141 4.889599152343 0.000202097341 0.392196123217 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 4.889599152343 0.000202097341 0.392196123217 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 5.396418099489 0.000226607945 2.395632807362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 5.396418099489 0.000226607945 2.395632807362 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 6.603977974197 -0.000007953414 -0.798417688537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 6.603977974197 -0.000007953414 -0.798417688537 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.935776406618 -1.472387233799 -1.336193341043 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 -3.935776406618 -1.472387233799 -1.336193341043 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 -3.935776406618 -1.472387233799 -1.336193341043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.935776406618 -1.472387233799 -1.336193341043 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.559009471281 -2.215557458501 -3.237119789649 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 -3.559009471281 -2.215557458501 -3.237119789649 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.834733127630 -2.154541540259 -0.846717521393 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 -5.834733127630 -2.154541540259 -0.846717521393 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.935857687292 1.471166687889 -1.337198621638 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 C21 Shell 62 SP 3 bf 172 - 175 -3.935857687292 1.471166687889 -1.337198621638 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 C21 Shell 63 SP 1 bf 176 - 179 -3.935857687292 1.471166687889 -1.337198621638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.935857687292 1.471166687889 -1.337198621638 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.835400455134 2.153571898054 -0.850334691678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.835400455134 2.153571898054 -0.850334691678 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.557097741008 2.213097719658 -3.238230081799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.557097741008 2.213097719658 -3.238230081799 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1485232897 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo\Endo_TS(7).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) = -500.490586511 A.U. after 1 cycles NFock= 1 Conv=0.42D-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. 53 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= 6.79D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.35D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73816 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20300 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05925 2.07781 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80347 2.88869 2.89674 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 5 2PZ -0.00003 0.00000 -0.00004 0.00014 -0.00014 6 3S -0.00078 0.00057 0.00056 0.00021 -0.00042 7 3PX -0.00009 0.00004 0.00004 0.00015 -0.00041 8 3PY 0.00023 -0.00017 0.00012 -0.00018 0.00110 9 3PZ 0.00030 -0.00015 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00002 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 -0.00001 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00002 0.00001 -0.00004 0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 17 2S -0.00014 0.00000 0.00008 -0.00040 0.00093 18 2PX 0.00005 0.00001 0.00004 -0.00006 0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00103 -0.00016 -0.00054 0.00145 -0.00417 22 3PX -0.00012 -0.00008 -0.00018 0.00078 -0.00116 23 3PY -0.00041 0.00009 0.00038 -0.00028 0.00133 24 3PZ -0.00030 -0.00011 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 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0.00546 -0.00159 -0.00261 0.00038 0.00015 171 21 C 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 172 2S -0.00023 0.00253 -0.00022 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00109 0.00000 174 2PY -0.00059 0.00253 -0.00062 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00138 0.00379 -0.00065 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 178 3PY -0.00137 0.00190 -0.00137 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY -0.00001 -0.00003 -0.00002 0.00000 0.00000 182 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00014 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00001 0.00003 0.00000 0.00006 0.00000 187 2S -0.00008 -0.00005 0.00021 0.00029 0.00000 188 23 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 189 2S 0.00024 -0.00015 -0.00007 0.00002 0.00000 166 167 168 169 170 166 4YZ 0.00095 167 19 H 1S 0.00199 0.21677 168 2S 0.00044 0.11803 0.17239 169 20 H 1S 0.00010 -0.00052 -0.00875 0.21519 170 2S 0.00003 -0.00805 -0.02612 0.11331 0.15964 171 21 C 1S 0.00000 0.00000 0.00010 0.00000 0.00014 172 2S 0.00000 -0.00011 -0.00182 -0.00013 -0.00231 173 2PX 0.00000 -0.00001 -0.00018 -0.00014 -0.00158 174 2PY 0.00000 -0.00033 -0.00489 -0.00033 -0.00474 175 2PZ 0.00109 -0.00012 -0.00166 -0.00001 -0.00024 176 3S 0.00000 -0.00129 -0.00250 -0.00222 -0.00949 177 3PX 0.00000 -0.00003 -0.00028 -0.00148 -0.00415 178 3PY 0.00000 -0.00262 -0.00791 -0.00193 -0.00662 179 3PZ 0.00071 -0.00133 -0.00417 -0.00002 -0.00039 180 4XX 0.00000 0.00000 0.00024 -0.00001 -0.00008 181 4YY 0.00000 0.00002 -0.00015 0.00003 -0.00005 182 4ZZ 0.00000 0.00000 -0.00007 0.00000 0.00021 183 4XY 0.00000 0.00000 0.00002 0.00006 0.00029 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ -0.00015 0.00006 0.00030 0.00001 0.00003 186 22 H 1S 0.00001 0.00000 0.00043 -0.00005 -0.00190 187 2S 0.00003 0.00037 0.00391 -0.00190 -0.00682 188 23 H 1S 0.00006 -0.00004 -0.00166 0.00000 0.00037 189 2S 0.00030 -0.00166 -0.00812 0.00043 0.00391 171 172 173 174 175 171 21 C 1S 2.05093 172 2S -0.01173 0.30675 173 2PX 0.00000 0.00000 0.39947 174 2PY 0.00000 0.00000 0.00000 0.38112 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.40014 176 3S -0.03468 0.23024 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10533 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10201 180 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00374 0.00000 0.00000 0.00000 182 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00167 0.02754 0.08146 0.00963 0.00592 187 2S -0.00062 0.01033 0.05296 0.00575 0.00399 188 23 H 1S -0.00165 0.02726 0.00379 0.01176 0.08206 189 2S -0.00051 0.00973 0.00278 0.00735 0.05512 176 177 178 179 180 176 3S 0.31660 177 3PX 0.00000 0.08893 178 3PY 0.00000 0.00000 0.08740 179 3PZ 0.00000 0.00000 0.00000 0.08365 180 4XX 0.00039 0.00000 0.00000 0.00000 0.00161 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03249 0.05359 0.00702 0.00300 0.00518 187 2S 0.00685 0.05342 0.00609 0.00312 0.00547 188 23 H 1S 0.02945 0.00217 0.00755 0.05195 -0.00099 189 2S -0.00243 0.00261 0.00716 0.05289 -0.00306 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00156 183 4XY 0.00000 0.00000 0.00089 184 4XZ 0.00000 0.00000 0.00000 0.00065 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 187 2S -0.00158 -0.00262 0.00038 0.00015 0.00003 188 23 H 1S -0.00081 0.00520 0.00006 0.00046 0.00199 189 2S -0.00121 0.00568 0.00002 0.00009 0.00044 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11332 0.15965 188 23 H 1S -0.00052 -0.00805 0.21678 189 2S -0.00875 -0.02613 0.11804 0.17242 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60693 4 2PY 0.74879 5 2PZ 0.72130 6 3S 0.49774 7 3PX 0.40282 8 3PY 0.20000 9 3PZ 0.21534 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70376 18 2PX 0.60222 19 2PY 0.72576 20 2PZ 0.69720 21 3S 0.58674 22 3PX 0.33982 23 3PY 0.24537 24 3PZ 0.24614 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70374 33 2PX 0.60231 34 2PY 0.72571 35 2PZ 0.69715 36 3S 0.58683 37 3PX 0.33958 38 3PY 0.24549 39 3PZ 0.24622 40 4XX -0.01605 41 4YY 0.01165 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00784 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70787 48 2PX 0.60700 49 2PY 0.74877 50 2PZ 0.72128 51 3S 0.49776 52 3PX 0.40281 53 3PY 0.20003 54 3PZ 0.21531 55 4XX -0.01974 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34345 63 6 H 1S 0.53326 64 2S 0.34345 65 7 C 1S 1.99220 66 2S 0.70369 67 2PX 0.60644 68 2PY 0.75459 69 2PZ 0.64390 70 3S 0.48903 71 3PX 0.27371 72 3PY 0.17605 73 3PZ 0.24782 74 4XX -0.00673 75 4YY 0.00492 76 4ZZ -0.00148 77 4XY 0.01212 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31106 82 9 C 1S 1.99220 83 2S 0.70366 84 2PX 0.60645 85 2PY 0.75457 86 2PZ 0.64394 87 3S 0.48910 88 3PX 0.27373 89 3PY 0.17609 90 3PZ 0.24778 91 4XX -0.00674 92 4YY 0.00491 93 4ZZ -0.00146 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31108 99 11 H 1S 0.53316 100 2S 0.34210 101 12 H 1S 0.53316 102 2S 0.34213 103 13 O 1S 1.99235 104 2S 0.89848 105 2PX 0.90462 106 2PY 0.96627 107 2PZ 1.04402 108 3S 1.01127 109 3PX 0.48633 110 3PY 0.56107 111 3PZ 0.60065 112 4XX 0.00299 113 4YY -0.00142 114 4ZZ -0.00756 115 4XY 0.00877 116 4XZ 0.00462 117 4YZ 0.00584 118 14 O 1S 1.99235 119 2S 0.89849 120 2PX 0.90461 121 2PY 0.96622 122 2PZ 1.04403 123 3S 1.01135 124 3PX 0.48633 125 3PY 0.56112 126 3PZ 0.60067 127 4XX 0.00298 128 4YY -0.00142 129 4ZZ -0.00757 130 4XY 0.00877 131 4XZ 0.00462 132 4YZ 0.00583 133 15 C 1S 1.99194 134 2S 0.71161 135 2PX 0.67632 136 2PY 0.53364 137 2PZ 0.77481 138 3S 0.44898 139 3PX 0.18880 140 3PY 0.10122 141 3PZ 0.28845 142 4XX 0.00762 143 4YY 0.00402 144 4ZZ 0.01050 145 4XY 0.02513 146 4XZ 0.01632 147 4YZ 0.01270 148 16 H 1S 0.54105 149 2S 0.30638 150 17 H 1S 0.54065 151 2S 0.33334 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70885 155 2PY 0.68425 156 2PZ 0.71025 157 3S 0.58576 158 3PX 0.31159 159 3PY 0.27243 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00752 167 19 H 1S 0.53342 168 2S 0.33924 169 20 H 1S 0.52925 170 2S 0.32171 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70887 174 2PY 0.68425 175 2PZ 0.71023 176 3S 0.58577 177 3PX 0.31165 178 3PY 0.27241 179 3PZ 0.30475 180 4XX 0.00443 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00713 184 4XZ 0.00535 185 4YZ 0.00751 186 22 H 1S 0.52925 187 2S 0.32173 188 23 H 1S 0.53342 189 2S 0.33924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863601 0.567622 -0.040453 0.513845 0.366951 -0.050066 2 C 0.567622 4.996653 -0.023077 -0.040452 -0.049079 0.005862 3 C -0.040453 -0.023077 4.996853 0.567495 0.005864 -0.049074 4 C 0.513845 -0.040452 0.567495 4.863873 -0.050075 0.366958 5 H 0.366951 -0.049079 0.005864 -0.050075 0.612048 -0.007056 6 H -0.050066 0.005862 -0.049074 0.366958 -0.007056 0.612024 7 C -0.014239 0.108638 -0.005104 -0.027162 0.000048 0.000247 8 H -0.000244 -0.025368 0.001566 0.001157 -0.000105 0.000012 9 C -0.027117 -0.005093 0.108730 -0.014318 0.000248 0.000045 10 H 0.001154 0.001567 -0.025407 -0.000239 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038392 -0.000146 -0.007910 12 H -0.038390 0.361728 0.000197 0.007058 -0.007912 -0.000146 13 O 0.001622 -0.020417 -0.000064 0.002500 0.000453 -0.000013 14 O 0.002490 -0.000062 -0.020475 0.001627 -0.000013 0.000457 15 C 0.002091 0.001060 0.001064 0.002096 0.000109 0.000109 16 H -0.000026 0.000223 0.000223 -0.000027 0.000088 0.000088 17 H 0.000173 -0.000104 -0.000105 0.000173 0.000002 0.000002 18 C -0.030109 -0.035101 0.371206 -0.024793 -0.000117 0.005621 19 H 0.000898 0.001634 -0.037699 0.003493 0.000016 -0.000185 20 H 0.001831 0.002200 -0.034290 -0.005815 -0.000002 -0.000064 21 C -0.024799 0.371270 -0.035082 -0.030126 0.005622 -0.000116 22 H -0.005797 -0.034288 0.002211 0.001824 -0.000064 -0.000002 23 H 0.003486 -0.037719 0.001624 0.000900 -0.000185 0.000016 7 8 9 10 11 12 1 C -0.014239 -0.000244 -0.027117 0.001154 0.007059 -0.038390 2 C 0.108638 -0.025368 -0.005093 0.001567 0.000197 0.361728 3 C -0.005104 0.001566 0.108730 -0.025407 0.361728 0.000197 4 C -0.027162 0.001157 -0.014318 -0.000239 -0.038392 0.007058 5 H 0.000048 -0.000105 0.000248 0.000012 -0.000146 -0.007912 6 H 0.000247 0.000012 0.000045 -0.000105 -0.007910 -0.000146 7 C 4.925754 0.363408 0.511382 -0.045553 0.000946 -0.008914 8 H 0.363408 0.566919 -0.045550 -0.000242 -0.000045 0.000009 9 C 0.511382 -0.045550 4.925887 0.363417 -0.008937 0.000943 10 H -0.045553 -0.000242 0.363417 0.566983 0.000004 -0.000045 11 H 0.000946 -0.000045 -0.008937 0.000004 0.610150 -0.000003 12 H -0.008914 0.000009 0.000943 -0.000045 -0.000003 0.610162 13 O 0.232679 -0.034864 -0.040899 0.002095 -0.000014 0.000693 14 O -0.040894 0.002095 0.232623 -0.034867 0.000696 -0.000014 15 C -0.062513 0.005512 -0.062511 0.005510 -0.000074 -0.000073 16 H 0.005085 -0.000316 0.005086 -0.000316 0.000003 0.000003 17 H 0.005053 0.000720 0.005052 0.000722 0.000000 0.000000 18 C -0.008682 0.000179 -0.016365 -0.002061 -0.053186 0.005215 19 H 0.000463 -0.000510 -0.005279 0.007905 -0.001215 -0.000165 20 H 0.000388 0.000014 0.002108 -0.000275 -0.000540 -0.000109 21 C -0.016299 -0.002071 -0.008672 0.000176 0.005215 -0.053196 22 H 0.002105 -0.000275 0.000389 0.000014 -0.000109 -0.000544 23 H -0.005298 0.007920 0.000464 -0.000512 -0.000165 -0.001207 13 14 15 16 17 18 1 C 0.001622 0.002490 0.002091 -0.000026 0.000173 -0.030109 2 C -0.020417 -0.000062 0.001060 0.000223 -0.000104 -0.035101 3 C -0.000064 -0.020475 0.001064 0.000223 -0.000105 0.371206 4 C 0.002500 0.001627 0.002096 -0.000027 0.000173 -0.024793 5 H 0.000453 -0.000013 0.000109 0.000088 0.000002 -0.000117 6 H -0.000013 0.000457 0.000109 0.000088 0.000002 0.005621 7 C 0.232679 -0.040894 -0.062513 0.005085 0.005053 -0.008682 8 H -0.034864 0.002095 0.005512 -0.000316 0.000720 0.000179 9 C -0.040899 0.232623 -0.062511 0.005086 0.005052 -0.016365 10 H 0.002095 -0.034867 0.005510 -0.000316 0.000722 -0.002061 11 H -0.000014 0.000696 -0.000074 0.000003 0.000000 -0.053186 12 H 0.000693 -0.000014 -0.000073 0.000003 0.000000 0.005215 13 O 8.198768 -0.046018 0.265693 -0.034080 -0.050480 0.000172 14 O -0.046018 8.198973 0.265647 -0.034085 -0.050454 0.000369 15 C 0.265693 0.265647 4.653396 0.370048 0.344922 0.000003 16 H -0.034080 -0.034085 0.370048 0.603082 -0.067649 -0.000003 17 H -0.050480 -0.050454 0.344922 -0.067649 0.685950 0.000003 18 C 0.000172 0.000369 0.000003 -0.000003 0.000003 5.075104 19 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 0.356920 20 H -0.000001 -0.000024 0.000000 0.000000 0.000000 0.368641 21 C 0.000365 0.000171 0.000003 -0.000003 0.000003 0.329148 22 H -0.000024 -0.000001 0.000000 0.000000 0.000000 -0.035154 23 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 -0.028741 19 20 21 22 23 1 C 0.000898 0.001831 -0.024799 -0.005797 0.003486 2 C 0.001634 0.002200 0.371270 -0.034288 -0.037719 3 C -0.037699 -0.034290 -0.035082 0.002211 0.001624 4 C 0.003493 -0.005815 -0.030126 0.001824 0.000900 5 H 0.000016 -0.000002 0.005622 -0.000064 -0.000185 6 H -0.000185 -0.000064 -0.000116 -0.000002 0.000016 7 C 0.000463 0.000388 -0.016299 0.002105 -0.005298 8 H -0.000510 0.000014 -0.002071 -0.000275 0.007920 9 C -0.005279 0.002108 -0.008672 0.000389 0.000464 10 H 0.007905 -0.000275 0.000176 0.000014 -0.000512 11 H -0.001215 -0.000540 0.005215 -0.000109 -0.000165 12 H -0.000165 -0.000109 -0.053196 -0.000544 -0.001207 13 O -0.000004 -0.000001 0.000365 -0.000024 0.000142 14 O 0.000142 -0.000024 0.000171 -0.000001 -0.000004 15 C -0.000011 0.000000 0.000003 0.000000 -0.000011 16 H -0.000001 0.000000 -0.000003 0.000000 -0.000001 17 H 0.000001 0.000000 0.000003 0.000000 0.000001 18 C 0.356920 0.368641 0.329148 -0.035154 -0.028741 19 H 0.625216 -0.043442 -0.028747 0.004708 -0.011487 20 H -0.043442 0.601463 -0.035154 -0.010679 0.004714 21 C -0.028747 -0.035154 5.075064 0.368642 0.356901 22 H 0.004708 -0.010679 0.368642 0.601482 -0.043457 23 H -0.011487 0.004714 0.356901 -0.043457 0.625278 Mulliken charges: 1 1 C -0.101583 2 C -0.147891 3 C -0.147932 4 C -0.101599 5 H 0.123296 6 H 0.123298 7 C 0.078461 8 H 0.160078 9 C 0.078369 10 H 0.160062 11 H 0.124737 12 H 0.124711 13 O -0.478305 14 O -0.478380 15 C 0.207928 16 H 0.152577 17 H 0.126017 18 C -0.278272 19 H 0.127349 20 H 0.149035 21 C -0.278317 22 H 0.149019 23 H 0.127341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021713 2 C -0.023180 3 C -0.023195 4 C 0.021699 7 C 0.238539 9 C 0.238431 13 O -0.478305 14 O -0.478380 15 C 0.486522 18 C -0.001888 21 C -0.001956 APT charges: 1 1 C -0.067828 2 C 0.096234 3 C 0.096491 4 C -0.068273 5 H 0.007976 6 H 0.007993 7 C 0.311691 8 H 0.010275 9 C 0.311402 10 H 0.010284 11 H -0.023330 12 H -0.023364 13 O -0.647268 14 O -0.646999 15 C 0.812944 16 H -0.052749 17 H -0.128396 18 C 0.094283 19 H -0.045908 20 H -0.051923 21 C 0.094293 22 H -0.051909 23 H -0.045918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059852 2 C 0.072870 3 C 0.073161 4 C -0.060279 7 C 0.321966 9 C 0.321686 13 O -0.647268 14 O -0.646999 15 C 0.631800 18 C -0.003548 21 C -0.003535 Electronic spatial extent (au): = 1485.1465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0005 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3031 ZZ= -62.1439 XY= -0.0006 XZ= 2.8244 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= -0.0006 XZ= 2.8244 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7698 YYY= 0.0030 ZZZ= -0.9040 XYY= -4.0793 XXY= 0.0020 XXZ= 0.4500 XZZ= 11.0202 YZZ= 0.0027 YYZ= -2.8062 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8736 YYYY= -453.5174 ZZZZ= -374.8199 XXXY= 0.0045 XXXZ= 18.8565 YYYX= -0.0089 YYYZ= 0.0023 ZZZX= 10.3957 ZZZY= 0.0070 XXYY= -281.2177 XXZZ= -255.2237 YYZZ= -134.5000 XXYZ= -0.0013 YYXZ= 1.1868 ZZXY= -0.0016 N-N= 6.491485232897D+02 E-N=-2.463404837192D+03 KE= 4.958693123489D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168166 29.026295 2 O -19.168127 29.026324 3 O -10.286021 15.888300 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881681 7 O -10.185615 15.887769 8 O -10.184998 15.891283 9 O -10.184982 15.885130 10 O -10.169177 15.876569 11 O -10.168687 15.886134 12 O -1.102110 2.290468 13 O -1.006403 2.783785 14 O -0.830584 1.393776 15 O -0.761101 1.732926 16 O -0.735993 1.473514 17 O -0.729959 1.511908 18 O -0.641463 1.871418 19 O -0.607850 1.696439 20 O -0.606735 1.505443 21 O -0.585296 1.405905 22 O -0.528810 1.344186 23 O -0.500666 1.235633 24 O -0.494693 0.988552 25 O -0.470844 1.372464 26 O -0.453096 1.129829 27 O -0.451442 1.558000 28 O -0.439883 1.455764 29 O -0.408474 1.373779 30 O -0.397518 1.222880 31 O -0.388484 1.335215 32 O -0.379532 1.738050 33 O -0.362680 1.577115 34 O -0.351207 2.030565 35 O -0.345829 1.372146 36 O -0.328501 2.080099 37 O -0.322522 1.474693 38 O -0.317248 1.376128 39 O -0.274649 1.485704 40 O -0.196483 1.364483 41 O -0.190516 1.731250 42 V -0.004619 1.485940 43 V 0.015435 1.609498 44 V 0.081001 0.915248 45 V 0.109308 1.687724 46 V 0.112675 1.183791 47 V 0.119650 0.934080 48 V 0.130578 1.027796 49 V 0.133835 1.168542 50 V 0.145662 1.769740 51 V 0.154506 1.476280 52 V 0.169647 1.340487 53 V 0.171651 1.165980 54 V 0.175191 1.480811 55 V 0.180017 1.673863 56 V 0.197236 1.280000 57 V 0.202999 1.210210 58 V 0.212510 2.247408 59 V 0.242897 1.377406 60 V 0.243186 1.426317 61 V 0.247894 1.298382 62 V 0.305769 1.659873 63 V 0.317431 1.461576 64 V 0.328672 1.784430 65 V 0.375849 2.420485 66 V 0.435525 1.974846 67 V 0.470778 1.836042 68 V 0.482679 1.849515 69 V 0.487318 1.723799 70 V 0.505736 1.943572 71 V 0.530408 2.089311 72 V 0.534094 2.108582 73 V 0.546821 2.682740 74 V 0.570173 2.010582 75 V 0.573647 2.105100 76 V 0.582499 1.894576 77 V 0.582924 2.331569 78 V 0.605968 2.037506 79 V 0.626451 1.941510 80 V 0.646688 2.544770 81 V 0.651717 2.585725 82 V 0.680284 2.396477 83 V 0.691774 2.207462 84 V 0.725477 2.419976 85 V 0.738155 2.502948 86 V 0.747106 2.102212 87 V 0.763061 2.595426 88 V 0.804862 2.689968 89 V 0.813029 2.493375 90 V 0.824738 2.636213 91 V 0.835676 2.550315 92 V 0.847813 2.543930 93 V 0.849116 2.717368 94 V 0.859111 2.467553 95 V 0.866606 2.758933 96 V 0.882296 2.477130 97 V 0.888054 2.763391 98 V 0.891084 2.716567 99 V 0.897251 2.421028 100 V 0.904017 2.640420 101 V 0.919499 2.645894 102 V 0.950550 2.581719 103 V 0.962275 2.723176 104 V 0.973371 2.502646 105 V 0.985607 2.701824 106 V 1.011360 2.626875 107 V 1.053435 2.444075 108 V 1.076116 2.863414 109 V 1.120439 2.670266 110 V 1.129672 2.448814 111 V 1.140324 2.491366 112 V 1.148108 2.912335 113 V 1.199609 2.730978 114 V 1.203000 2.410695 115 V 1.251521 2.443033 116 V 1.289971 2.614587 117 V 1.314332 3.088282 118 V 1.329327 2.513778 119 V 1.399923 2.550932 120 V 1.415049 2.593814 121 V 1.441407 2.613826 122 V 1.462977 2.614747 123 V 1.486731 2.665676 124 V 1.533141 2.751282 125 V 1.563865 2.815567 126 V 1.584158 2.784689 127 V 1.629006 2.826466 128 V 1.644027 2.794675 129 V 1.679859 2.875105 130 V 1.732423 2.883876 131 V 1.746853 2.873366 132 V 1.759803 3.108723 133 V 1.792154 3.008141 134 V 1.857994 3.081152 135 V 1.870895 3.167648 136 V 1.893822 3.375194 137 V 1.898638 3.266034 138 V 1.944175 3.272843 139 V 1.961290 3.454062 140 V 1.963134 3.439931 141 V 1.988864 3.731310 142 V 2.013157 3.677566 143 V 2.015463 3.676295 144 V 2.023246 3.500490 145 V 2.059250 3.569071 146 V 2.077814 3.498403 147 V 2.098827 3.469755 148 V 2.113563 3.535435 149 V 2.181231 3.674403 150 V 2.183734 3.631583 151 V 2.237843 3.551372 152 V 2.261895 3.625870 153 V 2.278222 3.580921 154 V 2.279628 3.533984 155 V 2.316286 3.724491 156 V 2.318618 3.591523 157 V 2.372399 3.754123 158 V 2.414593 3.847202 159 V 2.448603 3.809391 160 V 2.459893 3.794927 161 V 2.464068 3.874412 162 V 2.482331 3.840176 163 V 2.510894 4.035276 164 V 2.550417 3.953427 165 V 2.590767 4.382826 166 V 2.633658 4.414821 167 V 2.648750 4.252945 168 V 2.674131 4.230546 169 V 2.691908 4.389547 170 V 2.701513 4.314833 171 V 2.754763 4.306839 172 V 2.767596 4.287603 173 V 2.803465 4.638534 174 V 2.888693 4.501892 175 V 2.896739 4.660077 176 V 2.943396 4.756905 177 V 3.132759 4.935455 178 V 3.137589 4.878511 179 V 4.011886 10.923884 180 V 4.124319 10.773863 181 V 4.127739 10.127574 182 V 4.223123 10.317913 183 V 4.288359 10.231822 184 V 4.360770 10.435651 185 V 4.379919 10.329783 186 V 4.448627 10.394593 187 V 4.509006 10.502720 188 V 4.603265 10.567505 189 V 4.870959 11.529684 Total kinetic energy from orbitals= 4.958693123489D+02 Exact polarizability: 113.355 -0.004 96.187 -1.769 -0.002 95.221 Approx polarizability: 162.474 -0.004 175.999 -16.889 -0.018 166.125 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 --- -520.9385 -6.5130 -4.7211 -4.5712 -0.0009 -0.0008 Low frequencies --- -0.0008 65.8790 111.1481 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1844048 6.7626766 5.4528555 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 -- -520.9385 65.8684 111.1473 Red. masses -- 7.0572 3.4205 2.2872 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5113 0.3410 1.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.08 -0.09 0.01 -0.07 0.00 0.02 2 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 -0.03 0.00 0.01 3 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 -0.03 0.00 0.01 4 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 -0.07 0.00 0.02 5 1 -0.20 0.00 0.10 0.16 -0.15 0.02 -0.11 0.00 0.04 6 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 -0.11 0.00 0.04 7 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 0.06 8 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 0.06 9 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 0.06 10 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 0.06 11 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 -0.03 0.00 0.02 12 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 -0.03 0.00 0.02 13 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 -0.01 0.08 14 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 0.01 0.08 15 6 -0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 -0.24 16 1 -0.03 0.00 -0.01 0.00 0.26 0.00 0.55 0.00 -0.35 17 1 -0.01 0.00 0.01 0.00 0.03 0.00 -0.13 0.00 -0.62 18 6 0.00 0.00 -0.01 0.02 0.07 -0.11 0.02 0.00 -0.04 19 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 0.06 0.00 -0.03 20 1 0.06 -0.02 0.15 -0.01 0.00 -0.33 0.01 0.00 -0.08 21 6 0.00 0.00 -0.01 -0.02 0.07 0.11 0.02 0.00 -0.04 22 1 0.06 0.02 0.15 0.01 0.01 0.33 0.01 0.00 -0.08 23 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 0.06 0.00 -0.03 4 5 6 A A A Frequencies -- 131.8476 162.6281 167.6353 Red. masses -- 4.4024 2.6031 4.6580 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0841 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 14 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 17 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 18 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 19 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.19 0.00 0.01 20 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.15 21 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 22 1 0.20 0.18 -0.12 -0.10 -0.18 0.39 -0.05 0.00 0.14 23 1 0.22 -0.16 -0.11 -0.41 0.13 0.09 -0.18 0.00 0.01 7 8 9 A A A Frequencies -- 232.5665 264.5741 391.1479 Red. masses -- 4.1726 4.1078 3.2720 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7801 3.5614 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 2 6 0.07 -0.06 -0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 3 6 -0.07 -0.06 0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 4 6 -0.04 0.01 0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 5 1 0.08 0.03 -0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 6 1 -0.08 0.02 0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 7 6 0.08 0.18 0.03 0.08 0.01 0.07 -0.11 0.00 0.17 8 1 0.15 0.25 0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 9 6 -0.08 0.18 -0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 10 1 -0.15 0.25 -0.05 0.13 0.03 0.02 -0.16 0.03 0.17 11 1 -0.01 -0.05 0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 12 1 0.01 -0.05 -0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 13 8 0.20 0.05 -0.04 0.16 0.00 0.00 0.05 0.01 -0.04 14 8 -0.20 0.05 0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 15 6 0.00 -0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 16 1 0.00 -0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 17 1 0.00 -0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 18 6 0.05 -0.12 -0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 19 1 0.28 -0.05 -0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 20 1 0.02 -0.21 -0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 21 6 -0.05 -0.12 0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 22 1 -0.02 -0.21 0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 23 1 -0.28 -0.05 0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 10 11 12 A A A Frequencies -- 527.5241 549.2892 582.5745 Red. masses -- 3.2829 5.4809 3.8358 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.03 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.01 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 14 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 16 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 17 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 18 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 19 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 20 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.07 -0.02 0.16 21 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 22 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 23 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 13 14 15 A A A Frequencies -- 597.3803 700.9991 744.6295 Red. masses -- 5.4916 1.1696 6.5797 Frc consts -- 1.1547 0.3386 2.1495 IR Inten -- 2.4053 19.8465 1.5309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.13 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 14 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 16 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 17 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 18 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 19 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 20 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 21 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 22 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 23 1 -0.09 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 16 17 18 A A A Frequencies -- 781.2040 817.5891 818.3836 Red. masses -- 1.1467 1.6036 1.5531 Frc consts -- 0.4123 0.6315 0.6128 IR Inten -- 15.4353 0.9261 26.6388 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 0.01 -0.04 -0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 0.01 0.04 -0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 0.04 0.00 -0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 -0.27 0.08 0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 -0.27 -0.08 0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 0.01 -0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 -0.38 0.18 0.34 -0.01 -0.02 0.05 -0.40 0.20 0.48 9 6 0.01 0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 -0.38 -0.18 0.33 0.01 -0.02 -0.05 0.40 0.20 -0.48 11 1 -0.12 0.02 0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 -0.12 -0.02 0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 8 0.00 -0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 14 8 0.00 0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 18 6 0.02 0.02 -0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 19 1 -0.19 -0.10 -0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 20 1 0.05 0.10 0.20 0.10 0.02 0.15 -0.07 0.02 -0.11 21 6 0.02 -0.02 -0.03 -0.06 0.02 0.00 0.04 0.00 0.01 22 1 0.05 -0.10 0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 23 1 -0.19 0.10 -0.02 0.10 0.02 0.04 -0.06 0.02 0.00 19 20 21 A A A Frequencies -- 837.5980 849.3886 866.8357 Red. masses -- 1.9910 1.6200 3.8471 Frc consts -- 0.8230 0.6886 1.7032 IR Inten -- 0.6363 1.7942 11.9657 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 0.01 0.07 0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 0.01 -0.07 0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 0.09 -0.02 0.05 0.26 0.01 -0.18 0.14 -0.01 -0.05 6 1 0.09 0.02 0.04 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 0.10 -0.06 -0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 0.10 0.06 -0.09 0.17 0.10 -0.16 0.31 0.38 -0.16 11 1 0.17 -0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 0.17 0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.11 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 17 1 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 18 6 -0.02 -0.12 -0.13 0.11 0.08 0.02 0.01 0.00 -0.01 19 1 -0.34 -0.41 -0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 20 1 -0.04 0.18 0.22 0.09 0.31 0.29 0.02 0.01 0.04 21 6 -0.02 0.12 -0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 22 1 -0.04 -0.18 0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 23 1 -0.34 0.41 -0.08 -0.18 0.16 0.06 0.02 0.00 0.01 22 23 24 A A A Frequencies -- 925.8601 961.4596 961.7344 Red. masses -- 2.1421 1.2957 1.7598 Frc consts -- 1.0819 0.7057 0.9590 IR Inten -- 0.6563 0.1783 0.7959 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.13 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.01 0.01 0.02 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.29 0.09 0.12 0.55 -0.13 -0.33 6 1 0.10 -0.23 -0.24 -0.33 -0.10 0.15 -0.51 -0.12 0.31 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.01 8 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.00 0.02 9 6 -0.02 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.08 0.16 -0.12 -0.04 -0.01 0.00 11 1 -0.26 0.11 -0.08 0.40 0.09 -0.36 0.02 0.10 -0.09 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.07 0.11 0.13 13 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 14 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 17 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 18 6 0.10 -0.04 0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 19 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.02 20 1 0.16 -0.21 0.12 -0.03 0.15 0.00 -0.08 -0.08 -0.11 21 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.06 -0.04 0.01 22 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.06 0.11 23 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 25 26 27 A A A Frequencies -- 972.1087 1008.1381 1016.8781 Red. masses -- 3.5435 1.7772 5.8224 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0241 6.3548 2.3022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 -0.23 0.12 -0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 0.11 -0.05 0.05 13 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 0.18 0.07 14 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 15 6 0.00 -0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 16 1 0.00 -0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 17 1 0.00 -0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 18 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 19 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 20 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 21 6 0.03 -0.02 0.01 0.06 -0.03 0.06 0.02 0.03 0.01 22 1 0.02 -0.03 0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 23 1 -0.02 -0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 28 29 30 A A A Frequencies -- 1024.9513 1051.8559 1072.3477 Red. masses -- 2.8536 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2808 IR Inten -- 4.6125 5.3948 82.6130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.13 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.14 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 14 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 15 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 16 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 17 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 18 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 19 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 20 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 21 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 22 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 23 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 31 32 33 A A A Frequencies -- 1080.2065 1111.3742 1163.9644 Red. masses -- 3.0194 1.7462 1.5057 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4135 4.7899 9.4441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 8 1 0.60 -0.07 -0.08 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 10 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 11 1 0.01 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 13 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 14 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 16 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 17 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 18 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 19 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 20 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 21 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 22 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 23 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 34 35 36 A A A Frequencies -- 1187.6602 1191.3315 1198.8529 Red. masses -- 1.1790 1.1627 1.9777 Frc consts -- 0.9799 0.9723 1.6747 IR Inten -- 65.2874 0.0084 235.6476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.12 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 14 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 15 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 16 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 17 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 18 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 20 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 21 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 23 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 37 38 39 A A A Frequencies -- 1212.5574 1233.9240 1290.5932 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3216 4.8125 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 7 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 8 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 9 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 10 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 0.03 -0.01 0.01 13 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 14 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 17 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 18 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 19 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.43 0.14 20 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 21 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 22 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 23 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 40 41 42 A A A Frequencies -- 1305.0074 1324.0195 1370.2911 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5257 9.8578 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 -0.01 0.03 -0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 -0.01 0.01 -0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 0.01 0.01 0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 0.01 0.03 0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 0.03 -0.23 0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 -0.03 -0.23 -0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 -0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 -0.16 0.01 -0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 0.16 0.01 0.28 13 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 0.05 -0.08 0.05 19 1 0.01 -0.07 0.02 0.23 -0.42 0.23 -0.18 0.35 -0.17 20 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 -0.13 0.29 -0.13 21 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 -0.05 -0.08 -0.05 22 1 0.02 0.07 0.03 0.13 0.27 0.13 0.13 0.29 0.13 23 1 0.00 -0.07 -0.02 0.23 0.42 0.23 0.18 0.35 0.17 43 44 45 A A A Frequencies -- 1405.1405 1459.6382 1461.2748 Red. masses -- 1.5823 1.3464 2.8437 Frc consts -- 1.8407 1.6900 3.5776 IR Inten -- 2.7883 5.4395 58.7405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 -0.01 0.01 0.01 0.11 -0.08 6 1 -0.06 -0.40 -0.25 0.00 -0.01 -0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 0.05 0.03 0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 -0.10 -0.15 -0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 -0.05 0.03 -0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 0.10 -0.15 0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 -0.01 0.00 -0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 0.01 0.00 0.01 0.18 0.04 0.10 13 8 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.02 -0.03 -0.01 14 8 0.00 0.00 0.00 0.04 -0.02 0.02 -0.02 0.03 -0.01 15 6 0.00 0.00 0.00 0.00 0.12 0.00 0.02 0.00 0.03 16 1 0.00 0.04 0.00 0.00 -0.65 0.00 -0.01 0.00 0.03 17 1 0.00 0.03 0.00 0.00 -0.69 0.00 -0.05 0.00 -0.07 18 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 19 1 0.11 -0.23 0.08 0.01 0.00 0.00 0.02 -0.20 0.10 20 1 0.06 -0.18 0.09 0.01 -0.01 0.01 0.12 -0.24 0.05 21 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 22 1 -0.06 -0.18 -0.09 -0.01 -0.01 -0.01 0.12 0.24 0.05 23 1 -0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 0.20 0.10 46 47 48 A A A Frequencies -- 1483.5698 1518.1616 1539.0098 Red. masses -- 1.8470 1.0984 1.2155 Frc consts -- 2.3952 1.4916 1.6962 IR Inten -- 9.7096 0.8048 9.8820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 -0.04 0.02 2 6 0.06 0.00 0.13 0.00 0.01 -0.01 -0.01 0.01 -0.02 3 6 0.06 0.00 0.13 0.00 0.01 0.01 -0.01 -0.01 -0.02 4 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 0.04 0.02 5 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 6 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 8 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 0.07 0.03 0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 10 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 0.07 -0.03 0.05 11 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 0.02 -0.01 0.01 12 1 -0.22 0.01 -0.48 0.01 0.01 0.02 0.02 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 17 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.03 18 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 0.04 0.04 0.04 19 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 -0.44 -0.23 0.02 20 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 -0.25 -0.42 21 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 0.04 -0.04 0.04 22 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 0.25 -0.42 23 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 -0.44 0.23 0.02 49 50 51 A A A Frequencies -- 1568.9898 1573.4778 1613.1555 Red. masses -- 2.6932 1.2349 3.8026 Frc consts -- 3.9062 1.8014 5.8302 IR Inten -- 18.6530 1.1935 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.22 2 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 13 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 17 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 18 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 19 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 20 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 21 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 22 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 23 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 52 53 54 A A A Frequencies -- 2966.6968 3016.5032 3032.3285 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7453 IR Inten -- 203.6963 36.2196 76.4011 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 19 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.40 20 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.50 0.17 -0.15 21 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 22 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.48 -0.16 -0.14 23 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.11 -0.16 0.44 55 56 57 A A A Frequencies -- 3033.4185 3058.2837 3111.4615 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9807 6.0807 6.2503 IR Inten -- 3.8210 54.7736 40.9723 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 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 0.00 0.00 0.00 0.01 0.01 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 18 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 19 1 0.11 -0.21 -0.55 -0.10 0.19 0.49 0.00 0.00 0.00 20 1 0.34 0.12 -0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 21 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 22 1 -0.38 0.14 0.09 -0.42 0.15 0.10 0.00 0.00 0.00 23 1 -0.11 -0.20 0.52 -0.10 -0.19 0.49 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3525 3163.3301 3182.8042 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0051 2.4065 29.6862 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.48 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 0.02 0.00 0.01 0.03 0.00 0.00 0.01 20 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3198.6367 3240.2392 3259.6239 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2848 0.3592 8.2285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.21 -0.44 0.52 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.44 0.52 0.20 0.43 0.51 11 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.882881806.416771945.92274 X 0.99964 -0.00001 0.02684 Y 0.00000 1.00000 0.00003 Z -0.02684 -0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.7 (Joules/Mol) 121.38783 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.92 189.70 233.99 241.19 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.19 859.50 1008.58 1071.35 1123.98 1176.33 1177.47 1205.12 1222.08 1247.18 1332.10 1383.32 1383.72 1398.65 1450.48 1463.06 1474.67 1513.38 1542.87 1554.17 1599.02 1674.68 1708.78 1714.06 1724.88 1744.60 1775.34 1856.87 1877.61 1904.97 1971.54 2021.68 2100.09 2102.45 2134.52 2184.29 2214.29 2257.42 2263.88 2320.97 4268.41 4340.07 4362.84 4364.41 4400.18 4476.69 4547.04 4551.32 4579.34 4602.12 4661.98 4689.87 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133020D-72 -72.876083 -167.803383 Total V=0 0.126389D+17 16.101709 37.075555 Vib (Bot) 0.279712D-86 -86.553289 -199.296313 Vib (Bot) 1 0.313284D+01 0.495938 1.141939 Vib (Bot) 2 0.184225D+01 0.265349 0.610990 Vib (Bot) 3 0.154550D+01 0.189069 0.435347 Vib (Bot) 4 0.124210D+01 0.094158 0.216806 Vib (Bot) 5 0.120309D+01 0.080299 0.184894 Vib (Bot) 6 0.845936D+00 -0.072663 -0.167312 Vib (Bot) 7 0.732466D+00 -0.135212 -0.311338 Vib (Bot) 8 0.458608D+00 -0.338558 -0.779560 Vib (Bot) 9 0.303868D+00 -0.517316 -1.191163 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252127 Vib (Bot) 11 0.260892D+00 -0.583539 -1.343648 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383774 Vib (V=0) 0.265768D+03 2.424503 5.582625 Vib (V=0) 1 0.367249D+01 0.564960 1.300869 Vib (V=0) 2 0.240890D+01 0.381819 0.879170 Vib (V=0) 3 0.212437D+01 0.327229 0.753474 Vib (V=0) 4 0.183896D+01 0.264573 0.609202 Vib (V=0) 5 0.180285D+01 0.255961 0.589371 Vib (V=0) 6 0.148265D+01 0.171040 0.393833 Vib (V=0) 7 0.138685D+01 0.142030 0.327037 Vib (V=0) 8 0.117847D+01 0.071318 0.164217 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107597D+01 0.031798 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645099D+06 5.809627 13.377160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003526 0.000001707 0.000005614 2 6 -0.000001888 -0.000000162 -0.000010781 3 6 0.000002898 0.000003950 0.000003535 4 6 -0.000001262 -0.000000058 0.000001760 5 1 0.000000009 0.000001391 -0.000001032 6 1 0.000001650 0.000001347 0.000000442 7 6 -0.000022516 -0.000009783 0.000011048 8 1 -0.000008519 0.000001671 -0.000003108 9 6 0.000017411 0.000010174 -0.000006325 10 1 0.000004422 0.000002426 0.000001879 11 1 0.000003184 0.000000460 0.000000047 12 1 -0.000000954 0.000000143 -0.000001684 13 8 0.000044288 -0.000040673 -0.000000182 14 8 -0.000049431 -0.000037917 -0.000001325 15 6 0.000007662 0.000069113 0.000003167 16 1 -0.000000008 -0.000007036 0.000001626 17 1 0.000003533 0.000007748 0.000001159 18 6 0.000001498 -0.000002026 -0.000000201 19 1 -0.000003714 -0.000000886 -0.000000795 20 1 0.000000367 0.000000442 -0.000002591 21 6 -0.000002938 -0.000002547 -0.000001304 22 1 -0.000000574 0.000000679 0.000000176 23 1 0.000001358 -0.000000162 -0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069113 RMS 0.000014262 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043778 RMS 0.000005794 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28373 Eigenvalues --- 0.31353 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37096 0.37101 0.40583 Eigenvalues --- 0.42544 0.43452 0.44316 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56959 0.56929 -0.17310 0.17305 0.15261 D63 D33 D3 D46 D20 1 -0.15247 0.12045 -0.12035 -0.11465 0.11462 Angle between quadratic step and forces= 80.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033386 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 0.00001 0.00000 0.00004 0.00004 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.34925 0.00000 0.00000 -0.00093 -0.00093 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R8 4.34732 0.00001 0.00000 0.00101 0.00101 4.34833 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R11 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R13 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R14 2.63213 -0.00002 0.00000 0.00000 0.00000 2.63212 R15 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R16 2.63213 0.00001 0.00000 0.00000 0.00000 2.63212 R17 2.68424 0.00004 0.00000 0.00016 0.00016 2.68440 R18 2.68457 -0.00004 0.00000 -0.00017 -0.00017 2.68440 R19 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R20 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R21 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R22 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 A1 2.06898 0.00000 0.00000 -0.00005 -0.00005 2.06893 A2 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69831 0.00000 0.00000 0.00018 0.00018 1.69849 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10619 0.00000 0.00000 -0.00012 -0.00012 2.10607 A7 1.73644 0.00000 0.00000 -0.00018 -0.00018 1.73626 A8 1.64363 0.00000 0.00000 0.00031 0.00031 1.64394 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69869 0.00000 0.00000 -0.00019 -0.00019 1.69849 A11 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A12 2.10595 0.00000 0.00000 0.00012 0.00012 2.10607 A13 1.73607 0.00000 0.00000 0.00019 0.00019 1.73626 A14 1.64424 0.00000 0.00000 -0.00030 -0.00030 1.64394 A15 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A16 2.06888 0.00000 0.00000 0.00005 0.00005 2.06893 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09668 A19 1.54578 0.00000 0.00000 0.00027 0.00027 1.54605 A20 1.86818 0.00000 0.00000 0.00020 0.00020 1.86838 A21 1.78503 0.00000 0.00000 -0.00020 -0.00020 1.78483 A22 2.22105 0.00000 0.00000 -0.00016 -0.00016 2.22089 A23 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A24 1.90154 0.00001 0.00000 0.00001 0.00001 1.90156 A25 1.86859 0.00000 0.00000 -0.00021 -0.00021 1.86838 A26 1.54628 0.00000 0.00000 -0.00023 -0.00023 1.54605 A27 1.78465 0.00001 0.00000 0.00018 0.00018 1.78483 A28 2.22073 0.00000 0.00000 0.00016 0.00016 2.22089 A29 1.90157 -0.00001 0.00000 -0.00001 -0.00001 1.90156 A30 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A31 1.84728 -0.00001 0.00000 -0.00007 -0.00007 1.84721 A32 1.84718 0.00001 0.00000 0.00004 0.00004 1.84721 A33 1.87259 0.00001 0.00000 0.00002 0.00002 1.87260 A34 1.91229 -0.00001 0.00000 -0.00009 -0.00009 1.91220 A35 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A36 1.91210 0.00000 0.00000 0.00011 0.00011 1.91220 A37 1.91800 -0.00001 0.00000 -0.00005 -0.00005 1.91795 A38 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A39 1.92279 0.00000 0.00000 -0.00005 -0.00005 1.92274 A40 1.88591 0.00000 0.00000 0.00006 0.00006 1.88597 A41 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A42 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83825 A43 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A44 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A45 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.88603 0.00000 0.00000 -0.00006 -0.00006 1.88597 A47 1.92269 0.00000 0.00000 0.00004 0.00004 1.92274 A48 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A49 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A50 1.83821 0.00000 0.00000 0.00003 0.00003 1.83825 D1 -1.15217 0.00000 0.00000 -0.00018 -0.00018 -1.15234 D2 -2.98716 0.00000 0.00000 -0.00008 -0.00008 -2.98724 D3 0.58068 0.00000 0.00000 0.00028 0.00028 0.58096 D4 1.74000 0.00000 0.00000 -0.00031 -0.00031 1.73970 D5 -0.09499 0.00000 0.00000 -0.00021 -0.00021 -0.09520 D6 -2.81033 0.00000 0.00000 0.00015 0.00015 -2.81018 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 2.89292 0.00000 0.00000 0.00006 0.00006 2.89298 D9 -2.89307 0.00000 0.00000 0.00009 0.00009 -2.89299 D10 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D11 -3.03970 0.00000 0.00000 -0.00016 -0.00016 -3.03986 D12 0.99665 0.00000 0.00000 -0.00013 -0.00013 0.99651 D13 -1.00131 0.00000 0.00000 -0.00013 -0.00013 -1.00145 D14 -0.92555 0.00000 0.00000 -0.00017 -0.00017 -0.92572 D15 3.11080 0.00000 0.00000 -0.00014 -0.00014 3.11066 D16 1.11284 0.00000 0.00000 -0.00014 -0.00014 1.11270 D17 1.11988 0.00000 0.00000 -0.00012 -0.00012 1.11975 D18 -1.12696 0.00000 0.00000 -0.00010 -0.00010 -1.12706 D19 -3.12492 0.00000 0.00000 -0.00010 -0.00010 -3.12502 D20 -0.54969 0.00000 0.00000 -0.00078 -0.00078 -0.55047 D21 1.55892 0.00000 0.00000 -0.00083 -0.00083 1.55809 D22 -2.72462 0.00000 0.00000 -0.00080 -0.00080 -2.72542 D23 1.21382 0.00000 0.00000 -0.00040 -0.00040 1.21343 D24 -2.96075 0.00000 0.00000 -0.00045 -0.00045 -2.96119 D25 -0.96111 0.00000 0.00000 -0.00041 -0.00041 -0.96152 D26 3.00578 0.00000 0.00000 -0.00043 -0.00043 3.00534 D27 -1.16879 0.00000 0.00000 -0.00048 -0.00048 -1.16928 D28 0.83085 0.00000 0.00000 -0.00045 -0.00045 0.83039 D29 1.15251 0.00000 0.00000 -0.00016 -0.00016 1.15234 D30 -1.73943 0.00000 0.00000 -0.00027 -0.00027 -1.73970 D31 2.98729 0.00000 0.00000 -0.00005 -0.00005 2.98724 D32 0.09536 0.00000 0.00000 -0.00016 -0.00016 0.09520 D33 -0.58125 0.00000 0.00000 0.00029 0.00029 -0.58096 D34 2.81000 0.00000 0.00000 0.00019 0.00019 2.81018 D35 -0.99637 0.00000 0.00000 -0.00014 -0.00014 -0.99651 D36 3.04004 0.00000 0.00000 -0.00017 -0.00017 3.03987 D37 1.00160 0.00000 0.00000 -0.00015 -0.00015 1.00145 D38 -3.11050 0.00000 0.00000 -0.00016 -0.00016 -3.11065 D39 0.92591 0.00000 0.00000 -0.00019 -0.00019 0.92572 D40 -1.11252 0.00000 0.00000 -0.00017 -0.00017 -1.11270 D41 1.12717 0.00000 0.00000 -0.00010 -0.00010 1.12706 D42 -1.11961 0.00000 0.00000 -0.00014 -0.00014 -1.11975 D43 3.12514 0.00000 0.00000 -0.00012 -0.00012 3.12502 D44 2.72624 0.00000 0.00000 -0.00082 -0.00082 2.72543 D45 -1.55724 0.00000 0.00000 -0.00084 -0.00084 -1.55808 D46 0.55127 0.00000 0.00000 -0.00079 -0.00079 0.55048 D47 0.96195 0.00000 0.00000 -0.00042 -0.00042 0.96153 D48 2.96165 0.00000 0.00000 -0.00045 -0.00045 2.96120 D49 -1.21302 0.00000 0.00000 -0.00040 -0.00040 -1.21342 D50 -0.82991 0.00000 0.00000 -0.00047 -0.00047 -0.83039 D51 1.16978 0.00000 0.00000 -0.00050 -0.00050 1.16929 D52 -3.00488 0.00000 0.00000 -0.00045 -0.00045 -3.00534 D53 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D54 1.77308 0.00000 0.00000 -0.00023 -0.00023 1.77285 D55 -1.91803 -0.00001 0.00000 0.00009 0.00009 -1.91794 D56 -1.77258 0.00000 0.00000 -0.00028 -0.00028 -1.77285 D57 0.00069 0.00000 0.00000 -0.00069 -0.00069 0.00000 D58 2.59277 -0.00001 0.00000 -0.00037 -0.00037 2.59239 D59 1.91788 -0.00001 0.00000 0.00006 0.00006 1.91794 D60 -2.59204 0.00000 0.00000 -0.00036 -0.00036 -2.59240 D61 0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00000 D62 2.16047 0.00000 0.00000 0.00019 0.00019 2.16065 D63 -2.47213 0.00000 0.00000 0.00039 0.00039 -2.47174 D64 0.18712 0.00000 0.00000 0.00005 0.00005 0.18717 D65 -2.16080 0.00000 0.00000 0.00015 0.00015 -2.16065 D66 -0.18716 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D67 2.47142 0.00000 0.00000 0.00032 0.00032 2.47174 D68 -0.30138 0.00000 0.00000 -0.00006 -0.00006 -0.30144 D69 -2.37589 -0.00001 0.00000 -0.00014 -0.00014 -2.37604 D70 1.78335 -0.00001 0.00000 -0.00010 -0.00010 1.78325 D71 0.30140 0.00000 0.00000 0.00004 0.00004 0.30144 D72 2.37603 0.00000 0.00000 0.00000 0.00000 2.37604 D73 -1.78330 0.00000 0.00000 0.00005 0.00005 -1.78325 D74 -0.00097 0.00000 0.00000 0.00096 0.00096 -0.00001 D75 -2.09837 0.00000 0.00000 0.00105 0.00105 -2.09732 D76 2.16630 0.00000 0.00000 0.00101 0.00101 2.16731 D77 -2.16834 0.00000 0.00000 0.00101 0.00101 -2.16732 D78 2.01745 0.00000 0.00000 0.00110 0.00110 2.01854 D79 -0.00107 0.00000 0.00000 0.00106 0.00106 -0.00001 D80 2.09627 0.00000 0.00000 0.00104 0.00104 2.09731 D81 -0.00113 0.00000 0.00000 0.00112 0.00112 -0.00001 D82 -2.01965 0.00000 0.00000 0.00109 0.00109 -2.01856 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001545 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-2.896775D-08 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(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3015 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,21) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3005 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,18) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,13) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,14) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,15) 1.4204 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4206 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0936 -DE/DX = 0.0 ! ! R20 R(15,17) 1.1045 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5441 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1292 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7626 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3058 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0013 -DE/DX = 0.0 ! ! A6 A(1,2,21) 120.6761 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4905 -DE/DX = 0.0 ! ! A8 A(7,2,21) 94.1728 -DE/DX = 0.0 ! ! A9 A(12,2,21) 115.9484 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3275 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9991 -DE/DX = 0.0 ! ! A12 A(4,3,18) 120.6619 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4697 -DE/DX = 0.0 ! ! A14 A(9,3,18) 94.208 -DE/DX = 0.0 ! ! A15 A(11,3,18) 115.9495 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5382 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7618 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1329 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5666 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0387 -DE/DX = 0.0 ! ! A21 A(2,7,13) 102.2749 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2567 -DE/DX = 0.0 ! ! A23 A(8,7,13) 116.4629 -DE/DX = 0.0 ! ! A24 A(9,7,13) 108.9505 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0624 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5955 -DE/DX = 0.0 ! ! A27 A(3,9,14) 102.2532 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2386 -DE/DX = 0.0 ! ! A29 A(7,9,14) 108.9519 -DE/DX = 0.0 ! ! A30 A(10,9,14) 116.4605 -DE/DX = 0.0 ! ! A31 A(7,13,15) 105.8414 -DE/DX = 0.0 ! ! A32 A(9,14,15) 105.8354 -DE/DX = 0.0 ! ! A33 A(13,15,14) 107.2914 -DE/DX = 0.0 ! ! A34 A(13,15,16) 109.5662 -DE/DX = 0.0 ! ! A35 A(13,15,17) 109.89 -DE/DX = 0.0 ! ! A36 A(14,15,16) 109.555 -DE/DX = 0.0 ! ! A37 A(14,15,17) 109.8933 -DE/DX = 0.0 ! ! A38 A(16,15,17) 110.5829 -DE/DX = 0.0 ! ! A39 A(3,18,19) 110.1675 -DE/DX = 0.0 ! ! A40 A(3,18,20) 108.055 -DE/DX = 0.0 ! ! A41 A(3,18,21) 112.8249 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3254 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9625 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.1839 -DE/DX = 0.0 ! ! A45 A(2,21,18) 112.8255 -DE/DX = 0.0 ! ! A46 A(2,21,22) 108.0616 -DE/DX = 0.0 ! ! A47 A(2,21,23) 110.1622 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.1845 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9635 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3218 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0144 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1519 -DE/DX = 0.0 ! ! D3 D(4,1,2,21) 33.2707 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6948 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4427 -DE/DX = 0.0 ! ! D6 D(5,1,2,21) -161.02 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7522 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7609 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0108 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1622 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.1036 -DE/DX = 0.0 ! ! D13 D(1,2,7,13) -57.3709 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0301 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2357 -DE/DX = 0.0 ! ! D16 D(12,2,7,13) 63.7612 -DE/DX = 0.0 ! ! D17 D(21,2,7,8) 64.1641 -DE/DX = 0.0 ! ! D18 D(21,2,7,9) -64.5701 -DE/DX = 0.0 ! ! D19 D(21,2,7,13) -179.0445 -DE/DX = 0.0 ! ! D20 D(1,2,21,18) -31.495 -DE/DX = 0.0 ! ! D21 D(1,2,21,22) 89.3197 -DE/DX = 0.0 ! ! D22 D(1,2,21,23) -156.1094 -DE/DX = 0.0 ! ! D23 D(7,2,21,18) 69.5469 -DE/DX = 0.0 ! ! D24 D(7,2,21,22) -169.6384 -DE/DX = 0.0 ! ! D25 D(7,2,21,23) -55.0675 -DE/DX = 0.0 ! ! D26 D(12,2,21,18) 172.2184 -DE/DX = 0.0 ! ! D27 D(12,2,21,22) -66.9669 -DE/DX = 0.0 ! ! D28 D(12,2,21,23) 47.604 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0337 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.662 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1593 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4636 -DE/DX = 0.0 ! ! D33 D(18,3,4,1) -33.3033 -DE/DX = 0.0 ! ! D34 D(18,3,4,6) 161.0009 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0878 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1815 -DE/DX = 0.0 ! ! D37 D(4,3,9,14) 57.3877 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2183 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.051 -DE/DX = 0.0 ! ! D40 D(11,3,9,14) -63.7428 -DE/DX = 0.0 ! ! D41 D(18,3,9,7) 64.5819 -DE/DX = 0.0 ! ! D42 D(18,3,9,10) -64.1489 -DE/DX = 0.0 ! ! D43 D(18,3,9,14) 179.0574 -DE/DX = 0.0 ! ! D44 D(4,3,18,19) 156.2023 -DE/DX = 0.0 ! ! D45 D(4,3,18,20) -89.2234 -DE/DX = 0.0 ! ! D46 D(4,3,18,21) 31.5856 -DE/DX = 0.0 ! ! D47 D(9,3,18,19) 55.1158 -DE/DX = 0.0 ! ! D48 D(9,3,18,20) 169.6901 -DE/DX = 0.0 ! ! D49 D(9,3,18,21) -69.5008 -DE/DX = 0.0 ! ! D50 D(11,3,18,19) -47.5505 -DE/DX = 0.0 ! ! D51 D(11,3,18,20) 67.0237 -DE/DX = 0.0 ! ! D52 D(11,3,18,21) -172.1672 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0108 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5899 -DE/DX = 0.0 ! ! D55 D(2,7,9,14) -109.895 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5612 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0394 -DE/DX = 0.0 ! ! D58 D(8,7,9,14) 148.5545 -DE/DX = 0.0 ! ! D59 D(13,7,9,3) 109.8866 -DE/DX = 0.0 ! ! D60 D(13,7,9,10) -148.5128 -DE/DX = 0.0 ! ! D61 D(13,7,9,14) 0.0023 -DE/DX = 0.0 ! ! D62 D(2,7,13,15) 123.7858 -DE/DX = 0.0 ! ! D63 D(8,7,13,15) -141.6425 -DE/DX = 0.0 ! ! D64 D(9,7,13,15) 10.7214 -DE/DX = 0.0 ! ! D65 D(3,9,14,15) -123.8048 -DE/DX = 0.0 ! ! D66 D(7,9,14,15) -10.7233 -DE/DX = 0.0 ! ! D67 D(10,9,14,15) 141.6021 -DE/DX = 0.0 ! ! D68 D(7,13,15,14) -17.2681 -DE/DX = 0.0 ! ! D69 D(7,13,15,16) -136.1287 -DE/DX = 0.0 ! ! D70 D(7,13,15,17) 102.1785 -DE/DX = 0.0 ! ! D71 D(9,14,15,13) 17.2688 -DE/DX = 0.0 ! ! D72 D(9,14,15,16) 136.1366 -DE/DX = 0.0 ! ! D73 D(9,14,15,17) -102.1756 -DE/DX = 0.0 ! ! D74 D(3,18,21,2) -0.0555 -DE/DX = 0.0 ! ! D75 D(3,18,21,22) -120.2277 -DE/DX = 0.0 ! ! D76 D(3,18,21,23) 124.1197 -DE/DX = 0.0 ! ! D77 D(19,18,21,2) -124.2366 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.5913 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -0.0613 -DE/DX = 0.0 ! ! D80 D(20,18,21,2) 120.1074 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -0.0647 -DE/DX = 0.0 ! ! 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NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 9 minutes 44.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 10:28:19 2018.