Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exo\PR ODUCT\exoPROD_optfreq_min_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine gfprint pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------- exoPROD_optfreq_min_b3lyp ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02128 -0.67102 -0.65908 C 2.02128 0.67102 -0.65908 C 0.79302 1.30238 -0.02954 C 0.79301 -1.30238 -0.02954 H 2.80164 -1.30831 -1.04293 H 2.80164 1.30831 -1.04293 H 0.81858 2.40917 -0.04061 H 0.81858 -2.40917 -0.04061 C 0.6936 -0.77208 1.4243 H -0.22507 -1.16683 1.89415 H 1.54027 -1.15925 2.0169 C 0.6936 0.77208 1.4243 H 1.54027 1.15925 2.0169 H -0.22508 1.16683 1.89415 C -2.2947 0. 0.33645 C -0.41762 0.77877 -0.85064 C -0.41762 -0.77877 -0.85064 H -3.34969 0. 0.02707 H -0.45571 1.231 -1.86012 H -0.45571 -1.231 -1.86012 H -2.11902 0. 1.42141 O -1.67536 1.15775 -0.2514 O -1.67536 -1.15775 -0.2514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,4) 1.5178 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5178 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,7) 1.1071 estimate D2E/DX2 ! ! R7 R(3,12) 1.5507 estimate D2E/DX2 ! ! R8 R(3,16) 1.5537 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,9) 1.5507 estimate D2E/DX2 ! ! R11 R(4,17) 1.5537 estimate D2E/DX2 ! ! R12 R(9,10) 1.1048 estimate D2E/DX2 ! ! R13 R(9,11) 1.1036 estimate D2E/DX2 ! ! R14 R(9,12) 1.5442 estimate D2E/DX2 ! ! R15 R(12,13) 1.1036 estimate D2E/DX2 ! ! R16 R(12,14) 1.1048 estimate D2E/DX2 ! ! R17 R(15,18) 1.0994 estimate D2E/DX2 ! ! R18 R(15,21) 1.0991 estimate D2E/DX2 ! ! R19 R(15,22) 1.4386 estimate D2E/DX2 ! ! R20 R(15,23) 1.4386 estimate D2E/DX2 ! ! R21 R(16,17) 1.5575 estimate D2E/DX2 ! ! R22 R(16,19) 1.1068 estimate D2E/DX2 ! ! R23 R(16,22) 1.4438 estimate D2E/DX2 ! ! R24 R(17,20) 1.1068 estimate D2E/DX2 ! ! R25 R(17,23) 1.4438 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5815 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.2342 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.1778 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5816 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.2342 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.1777 estimate D2E/DX2 ! ! A7 A(2,3,7) 113.1428 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.3671 estimate D2E/DX2 ! ! A9 A(2,3,16) 105.7341 estimate D2E/DX2 ! ! A10 A(7,3,12) 110.6536 estimate D2E/DX2 ! ! A11 A(7,3,16) 110.4635 estimate D2E/DX2 ! ! A12 A(12,3,16) 109.2846 estimate D2E/DX2 ! ! A13 A(1,4,8) 113.1427 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.3671 estimate D2E/DX2 ! ! A15 A(1,4,17) 105.7341 estimate D2E/DX2 ! ! A16 A(8,4,9) 110.6536 estimate D2E/DX2 ! ! A17 A(8,4,17) 110.4635 estimate D2E/DX2 ! ! A18 A(9,4,17) 109.2846 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.2588 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.5282 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.9971 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5123 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.935 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.538 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9971 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.5282 estimate D2E/DX2 ! ! A27 A(3,12,14) 109.2588 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.538 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.935 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5122 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5413 estimate D2E/DX2 ! ! A32 A(18,15,22) 107.3458 estimate D2E/DX2 ! ! A33 A(18,15,23) 107.3458 estimate D2E/DX2 ! ! A34 A(21,15,22) 109.5457 estimate D2E/DX2 ! ! A35 A(21,15,23) 109.5457 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1785 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.6947 estimate D2E/DX2 ! ! A38 A(3,16,19) 111.7848 estimate D2E/DX2 ! ! A39 A(3,16,22) 111.7753 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.1164 estimate D2E/DX2 ! ! A41 A(17,16,22) 105.2174 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.9644 estimate D2E/DX2 ! ! A43 A(4,17,16) 109.6947 estimate D2E/DX2 ! ! A44 A(4,17,20) 111.7848 estimate D2E/DX2 ! ! A45 A(4,17,23) 111.7753 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.1164 estimate D2E/DX2 ! ! A47 A(16,17,23) 105.2174 estimate D2E/DX2 ! ! A48 A(20,17,23) 103.9643 estimate D2E/DX2 ! ! A49 A(15,22,16) 109.4747 estimate D2E/DX2 ! ! A50 A(15,23,17) 109.4747 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.0547 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.0547 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.898 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.5147 estimate D2E/DX2 ! ! D7 D(2,1,4,17) 59.0762 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.7713 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 121.612 estimate D2E/DX2 ! ! D10 D(5,1,4,17) -121.7971 estimate D2E/DX2 ! ! D11 D(1,2,3,7) 179.8981 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.5147 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -59.0761 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.7714 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -121.6121 estimate D2E/DX2 ! ! D16 D(6,2,3,16) 121.7971 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.7156 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.9658 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -176.7156 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.6311 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -56.9498 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.3689 estimate D2E/DX2 ! ! D23 D(16,3,12,9) 59.5172 estimate D2E/DX2 ! ! D24 D(16,3,12,13) -178.8015 estimate D2E/DX2 ! ! D25 D(16,3,12,14) -62.4829 estimate D2E/DX2 ! ! D26 D(2,3,16,17) 55.9526 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -71.6669 estimate D2E/DX2 ! ! D28 D(2,3,16,22) 172.261 estimate D2E/DX2 ! ! D29 D(7,3,16,17) 178.7013 estimate D2E/DX2 ! ! D30 D(7,3,16,19) 51.0818 estimate D2E/DX2 ! ! D31 D(7,3,16,22) -64.9903 estimate D2E/DX2 ! ! D32 D(12,3,16,17) -59.3324 estimate D2E/DX2 ! ! D33 D(12,3,16,19) 173.0481 estimate D2E/DX2 ! ! D34 D(12,3,16,22) 56.976 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 176.7157 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -66.9656 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.7156 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -59.3689 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 56.9498 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.631 estimate D2E/DX2 ! ! D41 D(17,4,9,10) 62.4829 estimate D2E/DX2 ! ! D42 D(17,4,9,11) 178.8017 estimate D2E/DX2 ! ! D43 D(17,4,9,12) -59.5172 estimate D2E/DX2 ! ! D44 D(1,4,17,16) -55.9526 estimate D2E/DX2 ! ! D45 D(1,4,17,20) 71.6669 estimate D2E/DX2 ! ! D46 D(1,4,17,23) -172.2611 estimate D2E/DX2 ! ! D47 D(8,4,17,16) -178.7013 estimate D2E/DX2 ! ! D48 D(8,4,17,20) -51.0817 estimate D2E/DX2 ! ! D49 D(8,4,17,23) 64.9903 estimate D2E/DX2 ! ! D50 D(9,4,17,16) 59.3325 estimate D2E/DX2 ! ! D51 D(9,4,17,20) -173.048 estimate D2E/DX2 ! ! D52 D(9,4,17,23) -56.976 estimate D2E/DX2 ! ! D53 D(4,9,12,3) 0.0 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -121.0777 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 120.9991 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -120.9992 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.9232 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 121.0775 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -0.0002 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.9233 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -133.5237 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 100.3042 estimate D2E/DX2 ! ! D64 D(23,15,22,16) -18.4689 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 133.5237 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -100.3042 estimate D2E/DX2 ! ! D67 D(22,15,23,17) 18.4689 estimate D2E/DX2 ! ! D68 D(3,16,17,4) 0.0 estimate D2E/DX2 ! ! D69 D(3,16,17,20) -126.3075 estimate D2E/DX2 ! ! D70 D(3,16,17,23) 120.3781 estimate D2E/DX2 ! ! D71 D(19,16,17,4) 126.3074 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0001 estimate D2E/DX2 ! ! D73 D(19,16,17,23) -113.3145 estimate D2E/DX2 ! ! D74 D(22,16,17,4) -120.3781 estimate D2E/DX2 ! ! D75 D(22,16,17,20) 113.3144 estimate D2E/DX2 ! ! D76 D(22,16,17,23) 0.0 estimate D2E/DX2 ! ! D77 D(3,16,22,15) -107.7593 estimate D2E/DX2 ! ! D78 D(17,16,22,15) 11.2371 estimate D2E/DX2 ! ! D79 D(19,16,22,15) 131.5007 estimate D2E/DX2 ! ! D80 D(4,17,23,15) 107.7593 estimate D2E/DX2 ! ! D81 D(16,17,23,15) -11.2371 estimate D2E/DX2 ! ! D82 D(20,17,23,15) -131.5006 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021277 -0.671017 -0.659080 2 6 0 2.021277 0.671017 -0.659079 3 6 0 0.793015 1.302384 -0.029537 4 6 0 0.793014 -1.302384 -0.029538 5 1 0 2.801643 -1.308310 -1.042932 6 1 0 2.801643 1.308311 -1.042931 7 1 0 0.818579 2.409172 -0.040605 8 1 0 0.818579 -2.409171 -0.040606 9 6 0 0.693603 -0.772080 1.424296 10 1 0 -0.225074 -1.166832 1.894153 11 1 0 1.540272 -1.159254 2.016903 12 6 0 0.693603 0.772079 1.424296 13 1 0 1.540270 1.159254 2.016905 14 1 0 -0.225075 1.166830 1.894153 15 6 0 -2.294702 0.000000 0.336445 16 6 0 -0.417622 0.778769 -0.850641 17 6 0 -0.417622 -0.778769 -0.850641 18 1 0 -3.349690 0.000000 0.027073 19 1 0 -0.455708 1.230999 -1.860118 20 1 0 -0.455709 -1.230999 -1.860118 21 1 0 -2.119022 0.000000 1.421405 22 8 0 -1.675360 1.157747 -0.251400 23 8 0 -1.675360 -1.157747 -0.251400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342034 0.000000 3 C 2.408166 1.517753 0.000000 4 C 1.517754 2.408166 2.604768 0.000000 5 H 1.078172 2.161955 3.446343 2.249798 0.000000 6 H 2.161956 1.078173 2.249798 3.446344 2.616621 7 H 3.364009 2.202311 1.107139 3.711661 4.330921 8 H 2.202311 3.364008 3.711660 1.107138 2.479737 9 C 2.472527 2.861066 2.535136 1.550722 3.289162 10 H 3.436703 3.865589 3.291522 2.180703 4.219893 11 H 2.762359 3.277520 3.287244 2.183301 3.312984 12 C 2.861066 2.472526 1.550721 2.535136 3.854746 13 H 3.277523 2.762360 2.183301 3.287245 4.128261 14 H 3.865589 3.436702 2.180703 3.291521 4.890175 15 C 4.479845 4.479844 3.371074 3.371074 5.439401 16 C 2.843731 2.448782 1.553714 2.543825 3.841424 17 C 2.448782 2.843731 2.543826 1.553712 3.268189 18 H 5.456039 5.456038 4.342973 4.342972 6.379301 19 H 3.345984 2.809187 2.217077 3.365763 4.210252 20 H 2.809187 3.345986 3.365764 2.217076 3.359183 21 H 4.681961 4.681960 3.504482 3.504482 5.656640 22 O 4.144358 3.750764 2.482543 3.492039 5.172187 23 O 3.750764 4.144358 3.492040 2.482542 4.548928 6 7 8 9 10 6 H 0.000000 7 H 2.479737 0.000000 8 H 4.330920 4.818343 0.000000 9 C 3.854746 3.504557 2.200369 0.000000 10 H 4.890175 4.197655 2.525056 1.104791 0.000000 11 H 4.128258 4.181847 2.513260 1.103601 1.769625 12 C 3.289162 2.200370 3.504555 1.544159 2.196385 13 H 3.312986 2.513261 4.181847 2.190452 2.922701 14 H 4.219893 2.525058 4.197653 2.196385 2.333662 15 C 5.439401 3.954592 3.954591 3.272536 2.841005 16 C 3.268189 2.200583 3.513874 2.969056 3.369916 17 C 3.841425 3.513875 2.200582 2.531838 2.778770 18 H 6.379301 4.814889 4.814889 4.347017 3.822396 19 H 3.359183 2.514463 4.264419 4.015049 4.460643 20 H 4.210253 4.264421 2.514463 3.509829 3.761896 21 H 5.656640 4.070759 4.070759 2.916672 2.274209 22 O 4.548928 2.798255 4.357416 3.484849 3.479999 23 O 5.172187 4.357416 2.798254 2.927231 2.589751 11 12 13 14 15 11 H 0.000000 12 C 2.190452 0.000000 13 H 2.318508 1.103601 0.000000 14 H 2.922702 1.104791 1.769624 0.000000 15 C 4.344518 3.272536 4.344517 2.841004 0.000000 16 C 3.976442 2.531838 3.492983 2.778769 2.353526 17 C 3.492982 2.969055 3.976442 3.369915 2.353526 18 H 5.405092 4.347017 5.405091 3.822394 1.099414 19 H 4.972780 3.509829 4.361236 3.761896 3.118036 20 H 4.361236 4.015049 4.972781 4.460642 3.118035 21 H 3.884446 2.916672 3.884444 2.274207 1.099091 22 O 4.566616 2.927231 3.935160 2.589750 1.438584 23 O 3.935161 3.484849 4.566616 3.479997 1.438584 16 17 18 19 20 16 C 0.000000 17 C 1.557538 0.000000 18 H 3.158146 3.158146 0.000000 19 H 1.106800 2.249369 3.667694 0.000000 20 H 2.249369 1.106800 3.667693 2.461998 0.000000 21 H 2.943372 2.943372 1.859760 3.879480 3.879480 22 O 1.443821 2.385600 2.054582 2.020121 3.127560 23 O 2.385600 1.443821 2.054582 3.127560 2.020121 21 22 23 21 H 0.000000 22 O 2.082184 0.000000 23 O 2.082184 2.315494 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021277 -0.671017 -0.659080 2 6 0 2.021277 0.671017 -0.659079 3 6 0 0.793015 1.302384 -0.029537 4 6 0 0.793014 -1.302384 -0.029538 5 1 0 2.801643 -1.308310 -1.042932 6 1 0 2.801643 1.308311 -1.042931 7 1 0 0.818579 2.409172 -0.040605 8 1 0 0.818579 -2.409171 -0.040606 9 6 0 0.693603 -0.772080 1.424296 10 1 0 -0.225074 -1.166832 1.894153 11 1 0 1.540272 -1.159254 2.016903 12 6 0 0.693603 0.772079 1.424296 13 1 0 1.540270 1.159254 2.016905 14 1 0 -0.225075 1.166830 1.894153 15 6 0 -2.294702 0.000000 0.336445 16 6 0 -0.417622 0.778769 -0.850641 17 6 0 -0.417622 -0.778769 -0.850641 18 1 0 -3.349690 0.000000 0.027073 19 1 0 -0.455708 1.230999 -1.860118 20 1 0 -0.455709 -1.230999 -1.860118 21 1 0 -2.119022 0.000000 1.421405 22 8 0 -1.675360 1.157747 -0.251400 23 8 0 -1.675360 -1.157747 -0.251400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948658 1.1848620 1.0821473 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819659756535 -1.268038444824 -1.245480884026 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 3.819659756535 -1.268038444824 -1.245480884026 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 3.819659756535 -1.268038444824 -1.245480884026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819659756535 -1.268038444824 -1.245480884026 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.819659904321 1.268038276197 -1.245478994300 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 3.819659904321 1.268038276197 -1.245478994300 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 3.819659904321 1.268038276197 -1.245478994300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.819659904321 1.268038276197 -1.245478994300 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498581174418 2.461149130797 -0.055817025151 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 1.498581174418 2.461149130797 -0.055817025151 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 1.498581174418 2.461149130797 -0.055817025151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498581174418 2.461149130797 -0.055817025151 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.498578997851 -2.461149028907 -0.055818914877 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 1.498578997851 -2.461149028907 -0.055818914877 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 1.498578997851 -2.461149028907 -0.055818914877 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.498578997851 -2.461149028907 -0.055818914877 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.294337709771 -2.472347767164 -1.970856039586 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 5.294337709771 -2.472347767164 -1.970856039586 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.294337997917 2.472349316394 -1.970854149860 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 5.294337997917 2.472349316394 -1.970854149860 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.546890255160 4.552675335146 -0.076732513989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.546890255160 4.552675335146 -0.076732513989 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.546889724557 -4.552673349161 -0.076734403715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.546889724557 -4.552673349161 -0.076734403715 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.310719491653 -1.459019690786 2.691529187801 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 26 SP 3 bf 70 - 73 1.310719491653 -1.459019690786 2.691529187801 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 27 SP 1 bf 74 - 77 1.310719491653 -1.459019690786 2.691529187801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.310719491653 -1.459019690786 2.691529187801 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.425328486399 -2.204992760029 3.579430239420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.425328486399 -2.204992760029 3.579430239420 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.910691984221 -2.190672609796 3.811394122232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.910691984221 -2.190672609796 3.811394122232 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.310719661698 1.459017924844 2.691529187801 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.310719661698 1.459017924844 2.691529187801 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.310719661698 1.459017924844 2.691529187801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.310719661698 1.459017924844 2.691529187801 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.910688460086 2.190672547108 3.811397901684 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.910688460086 2.190672547108 3.811397901684 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.425330119139 2.204989306693 3.579430239420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.425330119139 2.204989306693 3.579430239420 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.336358474858 0.000000390968 0.635788724415 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.336358474858 0.000000390968 0.635788724415 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.336358474858 0.000000390968 0.635788724415 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.336358474858 0.000000390968 0.635788724415 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.789191259581 1.471660315043 -1.607478711768 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.789191259581 1.471660315043 -1.607478711768 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.789191259581 1.471660315043 -1.607478711768 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.789191259581 1.471660315043 -1.607478711768 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.789191431100 -1.471659946519 -1.607478711768 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.789191431100 -1.471659946519 -1.607478711768 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.789191431100 -1.471659946519 -1.607478711768 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.789191431100 -1.471659946519 -1.607478711768 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.329996868338 0.000000507145 0.051160371232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.329996868338 0.000000507145 0.051160371232 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.861163319278 2.326251168312 -3.515113779215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.861163319278 2.326251168312 -3.515113779215 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.861165480123 -2.326250791400 -3.515113779215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.861165480123 -2.326250791400 -3.515113779215 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.004371387832 0.000000371622 2.686065989551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.004371387832 0.000000371622 2.686065989551 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.165971584771 2.187825083936 -0.475077334171 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.165971584771 2.187825083936 -0.475077334171 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.165971584771 2.187825083936 -0.475077334171 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.165971584771 2.187825083936 -0.475077334171 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.165971839757 -2.187824438404 -0.475077334171 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.165971839757 -2.187824438404 -0.475077334171 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.165971839757 -2.187824438404 -0.475077334171 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.165971839757 -2.187824438404 -0.475077334171 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1341756879 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= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580171735 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14762 -19.14762 -10.27742 -10.24072 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06639 -0.98003 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63809 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50802 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37262 -0.35264 -0.32931 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26083 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10963 0.12296 Alpha virt. eigenvalues -- 0.13058 0.13837 0.14128 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17181 0.19826 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21294 0.22474 0.22574 0.24148 0.24396 Alpha virt. eigenvalues -- 0.25302 0.27978 0.31422 0.34448 0.39523 Alpha virt. eigenvalues -- 0.42257 0.48622 0.49997 0.51479 0.53132 Alpha virt. eigenvalues -- 0.54808 0.55662 0.56265 0.59282 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62276 0.63955 0.64069 0.66156 Alpha virt. eigenvalues -- 0.67635 0.67881 0.71029 0.71288 0.76818 Alpha virt. eigenvalues -- 0.79118 0.80529 0.80981 0.82927 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85292 0.85982 0.86571 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91346 0.91365 0.93356 Alpha virt. eigenvalues -- 0.93760 0.94215 0.96162 1.03115 1.03662 Alpha virt. eigenvalues -- 1.07407 1.10333 1.11334 1.16169 1.17371 Alpha virt. eigenvalues -- 1.20410 1.22200 1.25959 1.30555 1.33187 Alpha virt. eigenvalues -- 1.37717 1.39369 1.49001 1.49427 1.53749 Alpha virt. eigenvalues -- 1.58191 1.58972 1.63598 1.64052 1.67749 Alpha virt. eigenvalues -- 1.69807 1.71820 1.73120 1.76148 1.77607 Alpha virt. eigenvalues -- 1.79275 1.82328 1.82692 1.86577 1.89714 Alpha virt. eigenvalues -- 1.92388 1.93220 1.96643 1.99086 2.00904 Alpha virt. eigenvalues -- 2.02538 2.04853 2.05058 2.07261 2.10160 Alpha virt. eigenvalues -- 2.11852 2.12479 2.18819 2.19880 2.20268 Alpha virt. eigenvalues -- 2.23603 2.25155 2.30638 2.35097 2.37163 Alpha virt. eigenvalues -- 2.38498 2.40625 2.42824 2.43778 2.44722 Alpha virt. eigenvalues -- 2.47301 2.53452 2.57485 2.60869 2.66170 Alpha virt. eigenvalues -- 2.66688 2.69714 2.69736 2.73107 2.77434 Alpha virt. eigenvalues -- 2.78653 2.82346 2.87193 2.89516 2.91329 Alpha virt. eigenvalues -- 2.99832 3.15194 3.99737 4.17101 4.18453 Alpha virt. eigenvalues -- 4.26443 4.28146 4.41678 4.42832 4.55714 Alpha virt. eigenvalues -- 4.56499 4.70944 5.02843 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14762 -19.14762 -10.27742 -10.24072 -10.24055 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00008 -0.00022 -0.00019 3 2PX 0.00003 -0.00002 0.00001 0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00103 -0.00048 0.00017 0.00057 -0.00049 7 3PX -0.00059 0.00026 -0.00030 -0.00022 0.00003 8 3PY 0.00029 0.00006 0.00027 -0.00010 -0.00075 9 3PZ 0.00019 -0.00004 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00011 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00005 0.00007 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00002 0.00002 -0.00002 -0.00009 0.00008 17 2S 0.00011 0.00009 -0.00008 -0.00022 0.00019 18 2PX -0.00003 -0.00002 0.00001 0.00007 -0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00001 0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00104 -0.00047 0.00017 0.00057 0.00049 22 3PX 0.00059 0.00025 -0.00030 -0.00022 -0.00003 23 3PY 0.00029 -0.00007 -0.00027 0.00010 -0.00075 24 3PZ -0.00019 -0.00004 0.00013 0.00006 0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00011 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00123 32 2S 0.00002 0.00004 0.00022 -0.00023 0.00062 33 2PX -0.00003 -0.00005 0.00000 0.00007 0.00024 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 35 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 36 3S 0.00050 0.00013 -0.00141 0.00331 -0.00736 37 3PX 0.00017 0.00028 0.00033 -0.00180 0.00265 38 3PY -0.00021 -0.00004 0.00080 -0.00065 0.00253 39 3PZ 0.00000 -0.00026 -0.00060 -0.00052 0.00021 40 4XX 0.00002 -0.00001 0.00002 -0.00022 0.00013 41 4YY 0.00003 0.00002 0.00004 -0.00012 0.00024 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 43 4XY -0.00002 -0.00003 -0.00003 0.00001 -0.00006 44 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00007 45 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 46 4 C 1S -0.00001 0.00001 0.00006 0.00129 0.00123 47 2S -0.00002 0.00004 0.00022 -0.00023 -0.00062 48 2PX 0.00003 -0.00005 0.00000 0.00007 -0.00024 49 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 50 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 51 3S -0.00050 0.00014 -0.00141 0.00331 0.00736 52 3PX -0.00017 0.00028 0.00033 -0.00179 -0.00265 53 3PY -0.00021 0.00004 -0.00080 0.00065 0.00253 54 3PZ 0.00000 -0.00026 -0.00060 -0.00052 -0.00021 55 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 56 4YY -0.00003 0.00002 0.00004 -0.00012 -0.00024 57 4ZZ -0.00001 0.00001 0.00004 -0.00023 -0.00027 58 4XY -0.00002 0.00003 0.00003 -0.00001 -0.00006 59 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 60 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 61 5 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 62 2S 0.00017 -0.00004 0.00016 -0.00001 -0.00013 63 6 H 1S -0.00002 0.00001 0.00003 0.00001 0.00002 64 2S -0.00017 -0.00004 0.00016 -0.00001 0.00013 65 7 H 1S 0.00001 0.00001 0.00001 -0.00014 0.00010 66 2S 0.00004 0.00002 -0.00023 0.00015 -0.00026 67 8 H 1S -0.00001 0.00001 0.00001 -0.00014 -0.00010 68 2S -0.00004 0.00002 -0.00023 0.00015 0.00026 69 9 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 70 2S -0.00002 -0.00007 -0.00014 -0.00021 -0.00045 71 2PX 0.00005 -0.00001 0.00011 0.00012 0.00014 72 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 73 2PZ 0.00004 -0.00002 0.00000 0.00015 0.00027 74 3S 0.00018 0.00038 0.00111 0.00006 0.00066 75 3PX -0.00021 -0.00008 -0.00034 -0.00053 -0.00153 76 3PY 0.00012 -0.00003 -0.00011 0.00016 0.00105 77 3PZ -0.00025 -0.00004 -0.00055 -0.00021 -0.00027 78 4XX -0.00004 -0.00002 -0.00009 -0.00006 -0.00011 79 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 80 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 81 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 82 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00006 83 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 84 10 H 1S -0.00008 0.00002 -0.00009 -0.00002 -0.00017 85 2S 0.00010 -0.00018 -0.00021 -0.00038 -0.00045 86 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 87 2S 0.00015 -0.00001 0.00018 0.00047 0.00094 88 12 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 89 2S 0.00002 -0.00007 -0.00014 -0.00021 0.00045 90 2PX -0.00005 -0.00001 0.00011 0.00012 -0.00014 91 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 92 2PZ -0.00004 -0.00002 0.00000 0.00015 -0.00027 93 3S -0.00018 0.00038 0.00111 0.00006 -0.00066 94 3PX 0.00021 -0.00008 -0.00034 -0.00053 0.00152 95 3PY 0.00012 0.00003 0.00011 -0.00016 0.00105 96 3PZ 0.00025 -0.00005 -0.00055 -0.00021 0.00027 97 4XX 0.00004 -0.00002 -0.00009 -0.00006 0.00011 98 4YY 0.00002 -0.00001 -0.00007 -0.00010 0.00014 99 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 100 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00009 101 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00006 102 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 103 13 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00008 104 2S -0.00015 -0.00001 0.00018 0.00047 -0.00094 105 14 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00017 106 2S -0.00010 -0.00018 -0.00021 -0.00038 0.00045 107 15 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 108 2S 0.00000 0.00033 0.04860 -0.00066 0.00000 109 2PX 0.00000 0.00017 0.00073 -0.00005 0.00000 110 2PY 0.00041 0.00000 0.00000 0.00000 0.00017 111 2PZ 0.00000 -0.00020 -0.00049 -0.00005 0.00000 112 3S -0.00001 -0.00294 -0.01443 0.00258 0.00000 113 3PX 0.00000 -0.00055 -0.00109 0.00150 0.00000 114 3PY -0.00111 0.00001 0.00000 0.00000 -0.00002 115 3PZ 0.00000 0.00067 0.00011 -0.00037 0.00000 116 4XX 0.00000 0.00012 -0.00869 0.00004 0.00000 117 4YY 0.00000 0.00042 -0.00875 -0.00006 0.00000 118 4ZZ 0.00000 0.00012 -0.00872 -0.00012 0.00000 119 4XY 0.00015 0.00000 0.00000 0.00000 0.00002 120 4XZ 0.00000 -0.00010 0.00002 -0.00020 0.00000 121 4YZ -0.00017 0.00000 0.00000 0.00000 0.00003 122 16 C 1S 0.00001 0.00000 -0.00018 0.70234 -0.70250 123 2S 0.00009 0.00015 -0.00041 0.03503 -0.03653 124 2PX -0.00024 -0.00019 0.00003 -0.00036 0.00026 125 2PY 0.00009 0.00009 0.00015 -0.00010 -0.00002 126 2PZ 0.00010 0.00008 -0.00002 0.00042 -0.00053 127 3S -0.00164 -0.00121 0.00131 -0.01058 0.02666 128 3PX 0.00122 0.00063 -0.00063 -0.00027 0.00017 129 3PY -0.00024 -0.00036 -0.00045 -0.00072 -0.00519 130 3PZ -0.00047 -0.00016 0.00087 -0.00158 0.00538 131 4XX 0.00019 0.00013 0.00007 -0.00615 0.00588 132 4YY 0.00009 0.00002 -0.00008 -0.00640 0.00577 133 4ZZ 0.00005 0.00004 -0.00006 -0.00607 0.00566 134 4XY -0.00006 -0.00007 0.00003 -0.00005 -0.00001 135 4XZ -0.00008 -0.00006 -0.00013 -0.00005 0.00002 136 4YZ 0.00003 0.00005 -0.00001 -0.00012 -0.00002 137 17 C 1S -0.00001 0.00000 -0.00018 0.70212 0.70272 138 2S -0.00009 0.00015 -0.00041 0.03502 0.03655 139 2PX 0.00024 -0.00019 0.00003 -0.00036 -0.00026 140 2PY 0.00009 -0.00009 -0.00015 0.00010 -0.00002 141 2PZ -0.00010 0.00008 -0.00002 0.00042 0.00053 142 3S 0.00163 -0.00122 0.00131 -0.01057 -0.02666 143 3PX -0.00122 0.00064 -0.00063 -0.00027 -0.00017 144 3PY -0.00024 0.00036 0.00045 0.00072 -0.00519 145 3PZ 0.00046 -0.00016 0.00087 -0.00158 -0.00538 146 4XX -0.00019 0.00013 0.00007 -0.00615 -0.00588 147 4YY -0.00009 0.00002 -0.00008 -0.00640 -0.00577 148 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 149 4XY -0.00006 0.00007 -0.00003 0.00005 -0.00001 150 4XZ 0.00008 -0.00007 -0.00013 -0.00005 -0.00002 151 4YZ 0.00003 -0.00005 0.00001 0.00012 -0.00002 152 18 H 1S 0.00000 0.00018 -0.00019 -0.00002 0.00000 153 2S 0.00000 0.00011 0.00235 0.00025 0.00000 154 19 H 1S 0.00008 0.00008 0.00004 -0.00019 -0.00010 155 2S 0.00000 0.00008 0.00021 0.00147 -0.00075 156 20 H 1S -0.00008 0.00008 0.00004 -0.00019 0.00010 157 2S 0.00000 0.00008 0.00021 0.00147 0.00075 158 21 H 1S 0.00000 0.00013 -0.00005 -0.00017 0.00000 159 2S 0.00000 0.00008 0.00298 -0.00034 0.00000 160 22 O 1S 0.70520 0.69869 -0.00010 -0.00007 0.00019 161 2S 0.01823 0.01813 -0.00013 -0.00015 0.00071 162 2PX 0.00022 0.00022 0.00009 -0.00008 0.00006 163 2PY -0.00058 -0.00055 0.00002 0.00000 -0.00002 164 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 165 3S 0.00934 0.00917 0.00191 0.00142 -0.00587 166 3PX 0.00034 0.00019 -0.00062 0.00065 -0.00168 167 3PY -0.00022 -0.00038 0.00000 0.00030 0.00068 168 3PZ -0.00008 -0.00007 0.00039 -0.00031 0.00015 169 4XX -0.00586 -0.00578 -0.00024 -0.00037 0.00052 170 4YY -0.00585 -0.00586 -0.00052 -0.00006 0.00050 171 4ZZ -0.00584 -0.00577 -0.00009 -0.00021 0.00047 172 4XY -0.00001 0.00000 -0.00016 0.00007 -0.00007 173 4XZ 0.00001 0.00005 0.00016 0.00021 -0.00027 174 4YZ 0.00002 0.00002 0.00021 -0.00002 0.00009 175 23 O 1S -0.69868 0.70521 -0.00010 -0.00007 -0.00019 176 2S -0.01806 0.01830 -0.00013 -0.00015 -0.00071 177 2PX -0.00022 0.00022 0.00009 -0.00008 -0.00006 178 2PY -0.00057 0.00056 -0.00002 0.00000 -0.00002 179 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 180 3S -0.00926 0.00926 0.00191 0.00141 0.00587 181 3PX -0.00034 0.00019 -0.00062 0.00065 0.00168 182 3PY -0.00021 0.00038 0.00000 -0.00030 0.00068 183 3PZ 0.00008 -0.00007 0.00039 -0.00031 -0.00015 184 4XX 0.00581 -0.00583 -0.00024 -0.00037 -0.00052 185 4YY 0.00580 -0.00591 -0.00052 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4YZ -0.00006 0.00008 0.00006 0.00001 0.00003 16 2 C 1S 0.00921 0.00998 0.70183 -0.70220 0.00276 17 2S 0.00010 0.00030 0.03484 -0.03588 -0.00017 18 2PX -0.00017 0.00002 -0.00027 0.00037 0.00007 19 2PY -0.00007 0.00001 0.00015 0.00027 0.00008 20 2PZ 0.00012 -0.00001 0.00012 -0.00016 -0.00007 21 3S 0.01258 0.00281 -0.00695 0.01880 0.00061 22 3PX -0.00629 -0.00129 0.00104 -0.00338 -0.00052 23 3PY -0.00255 0.00038 -0.00035 -0.00531 -0.00028 24 3PZ 0.00308 0.00064 -0.00048 0.00162 0.00034 25 4XX -0.00014 -0.00022 -0.00664 0.00634 -0.00015 26 4YY -0.00013 -0.00012 -0.00656 0.00608 -0.00011 27 4ZZ -0.00016 -0.00022 -0.00669 0.00644 -0.00007 28 4XY 0.00012 0.00016 0.00012 -0.00003 -0.00005 29 4XZ -0.00004 0.00000 -0.00005 0.00007 -0.00008 30 4YZ -0.00006 -0.00008 -0.00006 0.00001 -0.00003 31 3 C 1S 0.70389 0.70090 -0.01006 0.00928 -0.00680 32 2S 0.03815 0.03543 -0.00042 0.00036 -0.00042 33 2PX -0.00001 0.00001 -0.00007 -0.00013 0.00001 34 2PY -0.00085 -0.00023 0.00000 -0.00001 -0.00001 35 2PZ 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0.000541 -0.000178 6 H -0.006160 -0.000115 -0.000178 0.000021 -0.000009 0.003723 7 H 0.608521 0.000001 0.005117 -0.000133 -0.000147 -0.040294 8 H 0.000001 0.608521 -0.040294 -0.001191 -0.002430 0.005117 9 C 0.005117 -0.040294 5.092617 0.360278 0.368140 0.356040 10 H -0.000133 -0.001191 0.360278 0.592699 -0.035498 -0.034271 11 H -0.000147 -0.002430 0.368140 -0.035498 0.593576 -0.031221 12 C -0.040294 0.005117 0.356040 -0.034271 -0.031221 5.092617 13 H -0.002430 -0.000147 -0.031221 0.004334 -0.011335 0.368140 14 H -0.001191 -0.000133 -0.034271 -0.010889 0.004334 0.360278 15 C -0.000360 -0.000360 0.000533 -0.000875 0.000028 0.000533 16 C -0.035565 0.005106 -0.024032 0.002703 0.000180 -0.025013 17 C 0.005106 -0.035565 -0.025013 -0.010014 0.004390 -0.024032 18 H -0.000002 -0.000002 0.000144 0.000142 -0.000002 0.000144 19 H -0.004831 -0.000130 0.000035 -0.000033 0.000008 0.005565 20 H -0.000130 -0.004831 0.005565 0.000240 -0.000132 0.000035 21 H 0.000075 0.000075 -0.000999 0.000132 0.000003 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0.002703 0.000142 15 C 0.000028 -0.000875 4.660987 -0.053681 -0.053681 0.371799 16 C 0.004390 -0.010014 -0.053681 4.901059 0.326148 0.002738 17 C 0.000180 0.002703 -0.053681 0.326148 4.901058 0.002738 18 H -0.000002 0.000142 0.371799 0.002738 0.002738 0.604562 19 H -0.000132 0.000240 0.005783 0.374896 -0.034076 0.000197 20 H 0.000008 -0.000033 0.005783 -0.034076 0.374897 0.000197 21 H 0.000003 0.000132 0.347652 0.002397 0.002397 -0.062505 22 O 0.000184 0.010288 0.254740 0.219244 -0.031248 -0.034349 23 O -0.000018 -0.000406 0.254740 -0.031248 0.219244 -0.034349 19 20 21 22 23 1 C 0.001161 0.001914 -0.000114 0.000858 0.002648 2 C 0.001914 0.001161 -0.000114 0.002648 0.000858 3 C -0.057193 0.003152 0.002594 -0.046724 -0.001103 4 C 0.003152 -0.057193 0.002594 -0.001103 -0.046724 5 H 0.000006 0.000257 0.000001 0.000003 -0.000059 6 H 0.000257 0.000006 0.000001 -0.000059 0.000003 7 H -0.004831 -0.000130 0.000075 0.000921 -0.000068 8 H -0.000130 -0.004831 0.000075 -0.000068 0.000921 9 C 0.000035 0.005565 -0.000999 0.000941 -0.002138 10 H -0.000033 0.000240 0.000132 -0.000406 0.010288 11 H 0.000008 -0.000132 0.000003 -0.000018 0.000184 12 C 0.005565 0.000035 -0.000999 -0.002138 0.000941 13 H -0.000132 0.000008 0.000003 0.000184 -0.000018 14 H 0.000240 -0.000033 0.000132 0.010288 -0.000406 15 C 0.005783 0.005783 0.347652 0.254740 0.254740 16 C 0.374896 -0.034076 0.002397 0.219244 -0.031248 17 C -0.034076 0.374897 0.002397 -0.031248 0.219244 18 H 0.000197 0.000197 -0.062505 -0.034349 -0.034349 19 H 0.607851 -0.005356 -0.000563 -0.044323 0.002536 20 H -0.005356 0.607851 -0.000563 0.002536 -0.044323 21 H -0.000563 -0.000563 0.684234 -0.052596 -0.052596 22 O -0.044323 0.002536 -0.052596 8.286415 -0.046049 23 O 0.002536 -0.044323 -0.052596 -0.046049 8.286415 Mulliken charges: 1 1 C -0.118460 2 C -0.118460 3 C -0.145200 4 C -0.145200 5 H 0.131319 6 H 0.131319 7 H 0.129609 8 H 0.129609 9 C -0.278807 10 H 0.148168 11 H 0.140511 12 C -0.278808 13 H 0.140511 14 H 0.148168 15 C 0.206035 16 C 0.127535 17 C 0.127535 18 H 0.149174 19 H 0.143037 20 H 0.143037 21 H 0.128759 22 O -0.519695 23 O -0.519695 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012859 2 C 0.012859 3 C -0.015590 4 C -0.015590 9 C 0.009871 12 C 0.009871 15 C 0.483968 16 C 0.270572 17 C 0.270572 22 O -0.519695 23 O -0.519695 Electronic spatial extent (au): = 1324.6758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3630 Y= 0.0000 Z= 0.1184 Tot= 1.3682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5419 YY= -66.7327 ZZ= -63.3262 XY= 0.0000 XZ= -2.0298 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3250 YY= -1.8658 ZZ= 1.5407 XY= 0.0000 XZ= -2.0298 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2965 YYY= 0.0000 ZZZ= -2.6979 XYY= 9.5760 XXY= 0.0000 XXZ= 1.7883 XZZ= -6.5516 YZZ= 0.0000 YYZ= -2.7118 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7831 YYYY= -450.9217 ZZZZ= -383.5169 XXXY= 0.0000 XXXZ= -15.5636 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.5339 ZZZY= 0.0000 XXYY= -233.9795 XXZZ= -209.4056 YYZZ= -136.5686 XXYZ= 0.0000 YYXZ= -4.0925 ZZXY= 0.0000 N-N= 6.751341756879D+02 E-N=-2.515433039953D+03 KE= 4.958035754513D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147623 29.026815 2 O -19.147619 29.026768 3 O -10.277415 15.889686 4 O -10.240724 15.887569 5 O -10.240545 15.896269 6 O -10.193959 15.895417 7 O -10.193931 15.886181 8 O -10.185455 15.874845 9 O -10.184628 15.888811 10 O -10.183852 15.882921 11 O -10.183657 15.889399 12 O -1.066386 2.259681 13 O -0.980031 2.722374 14 O -0.861552 1.371625 15 O -0.749158 1.541710 16 O -0.748123 1.508447 17 O -0.740326 1.544545 18 O -0.638085 1.724031 19 O -0.614197 1.554620 20 O -0.590719 1.503573 21 O -0.586757 1.470905 22 O -0.525122 0.984598 23 O -0.508022 1.065349 24 O -0.495024 1.515964 25 O -0.479248 1.456345 26 O -0.448411 1.108631 27 O -0.430734 1.554898 28 O -0.428844 1.401470 29 O -0.406579 1.371366 30 O -0.403558 1.311090 31 O -0.397137 1.177345 32 O -0.385165 1.203686 33 O -0.372623 1.538880 34 O -0.352640 1.601607 35 O -0.329315 2.133655 36 O -0.321978 1.647204 37 O -0.302650 1.509919 38 O -0.301910 1.546146 39 O -0.260833 1.627024 40 O -0.259822 2.131776 41 O -0.236968 1.768644 42 V 0.011857 1.423231 43 V 0.077402 0.945585 44 V 0.096175 1.104074 45 V 0.109628 1.075197 46 V 0.122963 1.951912 47 V 0.130579 1.238631 48 V 0.138369 1.343402 49 V 0.141280 1.025326 50 V 0.154960 1.156880 51 V 0.171045 1.260779 52 V 0.171110 1.662106 53 V 0.171815 1.353850 54 V 0.198260 2.054189 55 V 0.200767 1.223659 56 V 0.210032 1.422584 57 V 0.212938 1.702373 58 V 0.224745 1.707993 59 V 0.225744 1.204728 60 V 0.241477 1.600338 61 V 0.243960 1.642612 62 V 0.253024 1.648833 63 V 0.279776 1.702649 64 V 0.314225 2.572236 65 V 0.344483 1.867515 66 V 0.395228 2.122891 67 V 0.422569 2.116515 68 V 0.486222 1.664253 69 V 0.499969 1.952240 70 V 0.514785 1.786937 71 V 0.531322 1.877844 72 V 0.548084 2.567869 73 V 0.556623 2.002274 74 V 0.562650 2.261707 75 V 0.592818 2.311765 76 V 0.598853 2.405882 77 V 0.604346 2.359844 78 V 0.622758 2.207219 79 V 0.639549 2.525680 80 V 0.640692 2.277321 81 V 0.661563 2.342080 82 V 0.676351 2.524039 83 V 0.678807 2.649216 84 V 0.710295 2.396067 85 V 0.712876 2.251947 86 V 0.768182 2.261223 87 V 0.791178 2.058244 88 V 0.805290 2.667870 89 V 0.809810 2.234866 90 V 0.829272 2.505217 91 V 0.830113 2.669903 92 V 0.839616 2.729146 93 V 0.844207 2.728903 94 V 0.852919 2.491803 95 V 0.859815 2.571851 96 V 0.865713 2.696859 97 V 0.879986 2.626040 98 V 0.898058 2.562518 99 V 0.913464 2.659960 100 V 0.913652 2.391438 101 V 0.933558 2.692660 102 V 0.937601 2.786867 103 V 0.942151 2.781148 104 V 0.961616 2.412197 105 V 1.031154 2.555858 106 V 1.036618 2.761425 107 V 1.074068 2.327795 108 V 1.103326 2.818290 109 V 1.113345 3.133833 110 V 1.161687 2.395416 111 V 1.173709 2.571607 112 V 1.204096 2.572586 113 V 1.221996 2.318154 114 V 1.259591 2.509822 115 V 1.305548 2.580240 116 V 1.331874 2.540202 117 V 1.377169 2.968206 118 V 1.393687 2.869600 119 V 1.490011 2.675590 120 V 1.494265 2.633108 121 V 1.537485 2.718298 122 V 1.581909 2.733807 123 V 1.589718 2.702966 124 V 1.635981 2.843442 125 V 1.640520 2.938076 126 V 1.677486 2.901139 127 V 1.698071 2.990685 128 V 1.718203 3.021750 129 V 1.731204 2.966174 130 V 1.761480 3.076922 131 V 1.776068 3.023228 132 V 1.792746 3.069996 133 V 1.823283 3.323625 134 V 1.826921 3.009084 135 V 1.865771 3.321394 136 V 1.897137 3.230422 137 V 1.923878 3.305655 138 V 1.932199 3.385024 139 V 1.966429 3.813343 140 V 1.990858 3.478190 141 V 2.009037 3.688845 142 V 2.025379 3.448761 143 V 2.048531 3.456379 144 V 2.050580 3.711220 145 V 2.072615 3.502931 146 V 2.101600 3.515473 147 V 2.118521 3.565907 148 V 2.124788 3.541578 149 V 2.188195 3.443934 150 V 2.198802 3.723311 151 V 2.202677 3.985814 152 V 2.236030 3.747026 153 V 2.251553 3.643497 154 V 2.306382 3.762246 155 V 2.350968 3.728541 156 V 2.371634 3.810967 157 V 2.384984 3.778472 158 V 2.406250 3.737913 159 V 2.428244 3.970083 160 V 2.437780 3.883079 161 V 2.447216 3.882074 162 V 2.473015 3.927423 163 V 2.534523 3.958863 164 V 2.574854 4.025787 165 V 2.608693 4.255666 166 V 2.661703 4.187973 167 V 2.666881 4.142288 168 V 2.697139 4.224094 169 V 2.697359 4.170121 170 V 2.731074 4.242104 171 V 2.774340 4.458630 172 V 2.786529 4.314627 173 V 2.823460 4.367714 174 V 2.871928 4.586292 175 V 2.895159 4.661586 176 V 2.913295 4.624199 177 V 2.998322 4.599555 178 V 3.151940 5.081221 179 V 3.997371 10.765617 180 V 4.171007 10.159088 181 V 4.184535 10.552353 182 V 4.264427 10.282987 183 V 4.281459 10.292073 184 V 4.416778 10.680777 185 V 4.428320 10.553346 186 V 4.557144 10.557202 187 V 4.564987 10.641538 188 V 4.709443 11.103173 189 V 5.028430 12.111631 Total kinetic energy from orbitals= 4.958035754513D+02 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 -0.004554093 0.001279698 0.002552669 2 6 -0.004553453 -0.001279391 0.002552242 3 6 0.002730876 0.001825194 -0.004833136 4 6 0.002731697 -0.001824828 -0.004832855 5 1 0.006961279 0.000393314 -0.003533698 6 1 0.006961053 -0.000393604 -0.003533549 7 1 -0.000221196 -0.008648320 -0.001011285 8 1 -0.000221283 0.008647720 -0.001011335 9 6 -0.003379832 -0.007549303 0.007592680 10 1 0.005279413 0.001214042 -0.002945842 11 1 -0.003991138 0.000770566 -0.004263092 12 6 -0.003380404 0.007549481 0.007593231 13 1 -0.003990961 -0.000770662 -0.004263120 14 1 0.005279587 -0.001214063 -0.002946043 15 6 0.018854086 -0.000000015 -0.023592479 16 6 -0.012812887 0.007464741 0.002791872 17 6 -0.012813225 -0.007464629 0.002791577 18 1 0.001357040 0.000000002 0.009531018 19 1 0.006817342 -0.006258624 0.006246108 20 1 0.006817419 0.006258657 0.006246087 21 1 -0.007521645 0.000000003 -0.000003047 22 8 -0.003174793 -0.013083637 0.004435951 23 8 -0.003174884 0.013083657 0.004436044 ------------------------------------------------------------------- Cartesian Forces: Max 0.023592479 RMS 0.006555780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013085408 RMS 0.003038761 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23747 0.24152 Eigenvalues --- 0.25430 0.25785 0.27149 0.27712 0.27807 Eigenvalues --- 0.29933 0.32905 0.32905 0.32941 0.32941 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33747 Eigenvalues --- 0.33783 0.36133 0.36216 0.36216 0.36260 Eigenvalues --- 0.39147 0.39355 0.50944 RFO step: Lambda=-7.82904412D-03 EMin= 3.62571796D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02381899 RMS(Int)= 0.00060725 Iteration 2 RMS(Cart)= 0.00054724 RMS(Int)= 0.00029709 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 -0.00450 0.00000 -0.01018 -0.01029 2.52579 R2 2.86814 0.00118 0.00000 0.00196 0.00191 2.87005 R3 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R4 2.86814 0.00118 0.00000 0.00196 0.00191 2.87005 R5 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R6 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R7 2.93044 -0.00017 0.00000 0.00119 0.00111 2.93155 R8 2.93609 -0.00189 0.00000 -0.00688 -0.00677 2.92933 R9 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R10 2.93044 -0.00017 0.00000 0.00119 0.00111 2.93155 R11 2.93609 -0.00189 0.00000 -0.00688 -0.00677 2.92933 R12 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R13 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R14 2.91804 0.00362 0.00000 0.01765 0.01741 2.93544 R15 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R16 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R17 2.07759 -0.00398 0.00000 -0.01154 -0.01154 2.06605 R18 2.07698 -0.00121 0.00000 -0.00349 -0.00349 2.07349 R19 2.71853 -0.01309 0.00000 -0.03319 -0.03305 2.68548 R20 2.71853 -0.01309 0.00000 -0.03319 -0.03305 2.68548 R21 2.94332 -0.00463 0.00000 -0.01544 -0.01527 2.92805 R22 2.09155 -0.00849 0.00000 -0.02517 -0.02517 2.06638 R23 2.72843 -0.00484 0.00000 -0.01183 -0.01187 2.71656 R24 2.09155 -0.00849 0.00000 -0.02517 -0.02517 2.06638 R25 2.72843 -0.00484 0.00000 -0.01183 -0.01187 2.71656 A1 1.99982 -0.00018 0.00000 -0.00584 -0.00589 1.99393 A2 2.20320 -0.00492 0.00000 -0.02697 -0.02695 2.17625 A3 2.08004 0.00511 0.00000 0.03288 0.03291 2.11295 A4 1.99983 -0.00018 0.00000 -0.00584 -0.00589 1.99393 A5 2.20320 -0.00492 0.00000 -0.02697 -0.02695 2.17625 A6 2.08004 0.00511 0.00000 0.03288 0.03291 2.11295 A7 1.97471 -0.00102 0.00000 -0.01279 -0.01275 1.96196 A8 1.87391 0.00149 0.00000 0.01243 0.01246 1.88637 A9 1.84541 0.00091 0.00000 0.01532 0.01534 1.86075 A10 1.93127 -0.00011 0.00000 0.00328 0.00317 1.93444 A11 1.92795 -0.00021 0.00000 -0.01015 -0.01019 1.91776 A12 1.90738 -0.00101 0.00000 -0.00722 -0.00724 1.90013 A13 1.97471 -0.00102 0.00000 -0.01278 -0.01275 1.96196 A14 1.87391 0.00149 0.00000 0.01243 0.01246 1.88637 A15 1.84541 0.00091 0.00000 0.01532 0.01534 1.86075 A16 1.93127 -0.00011 0.00000 0.00328 0.00317 1.93444 A17 1.92795 -0.00021 0.00000 -0.01015 -0.01019 1.91777 A18 1.90738 -0.00101 0.00000 -0.00722 -0.00724 1.90013 A19 1.90693 0.00013 0.00000 -0.00070 -0.00064 1.90629 A20 1.91163 -0.00082 0.00000 -0.01315 -0.01311 1.89852 A21 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A22 1.85899 -0.00023 0.00000 0.00187 0.00173 1.86073 A23 1.93618 0.00126 0.00000 0.01247 0.01238 1.94856 A24 1.92925 0.00113 0.00000 0.01000 0.00992 1.93917 A25 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A26 1.91163 -0.00082 0.00000 -0.01315 -0.01311 1.89852 A27 1.90693 0.00013 0.00000 -0.00070 -0.00064 1.90629 A28 1.92925 0.00113 0.00000 0.00999 0.00991 1.93917 A29 1.93618 0.00126 0.00000 0.01247 0.01238 1.94856 A30 1.85899 -0.00023 0.00000 0.00187 0.00174 1.86073 A31 2.01658 -0.00804 0.00000 -0.07556 -0.07549 1.94109 A32 1.87354 0.00158 0.00000 0.02216 0.02146 1.89500 A33 1.87354 0.00158 0.00000 0.02216 0.02146 1.89500 A34 1.91193 0.00109 0.00000 0.00980 0.00965 1.92158 A35 1.91193 0.00109 0.00000 0.00980 0.00965 1.92158 A36 1.87062 0.00351 0.00000 0.01811 0.01786 1.88848 A37 1.91453 0.00027 0.00000 -0.00342 -0.00356 1.91097 A38 1.95101 -0.00290 0.00000 -0.03693 -0.03834 1.91267 A39 1.95085 0.00336 0.00000 0.03599 0.03589 1.98674 A40 1.99171 -0.00099 0.00000 -0.03059 -0.03172 1.95999 A41 1.83639 -0.00156 0.00000 -0.00048 -0.00065 1.83574 A42 1.81452 0.00220 0.00000 0.04222 0.04289 1.85741 A43 1.91453 0.00027 0.00000 -0.00342 -0.00356 1.91097 A44 1.95101 -0.00290 0.00000 -0.03693 -0.03834 1.91267 A45 1.95085 0.00336 0.00000 0.03599 0.03589 1.98674 A46 1.99171 -0.00099 0.00000 -0.03059 -0.03172 1.95999 A47 1.83639 -0.00156 0.00000 -0.00048 -0.00065 1.83574 A48 1.81452 0.00220 0.00000 0.04222 0.04289 1.85741 A49 1.91069 -0.00020 0.00000 -0.00802 -0.00776 1.90293 A50 1.91069 -0.00020 0.00000 -0.00802 -0.00776 1.90293 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12509 0.00084 0.00000 0.00557 0.00536 3.13046 D3 -3.12509 -0.00084 0.00000 -0.00557 -0.00536 -3.13046 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13981 -0.00112 0.00000 -0.01274 -0.01263 3.13074 D6 -1.00382 -0.00086 0.00000 -0.00804 -0.00812 -1.01194 D7 1.03107 -0.00087 0.00000 -0.00295 -0.00272 1.02836 D8 -0.01346 -0.00044 0.00000 -0.00818 -0.00808 -0.02154 D9 2.12253 -0.00019 0.00000 -0.00347 -0.00357 2.11896 D10 -2.12576 -0.00019 0.00000 0.00161 0.00183 -2.12393 D11 3.13981 0.00112 0.00000 0.01274 0.01263 -3.13074 D12 1.00382 0.00086 0.00000 0.00804 0.00812 1.01194 D13 -1.03107 0.00087 0.00000 0.00295 0.00272 -1.02836 D14 0.01346 0.00044 0.00000 0.00818 0.00808 0.02154 D15 -2.12253 0.00019 0.00000 0.00347 0.00357 -2.11896 D16 2.12576 0.00019 0.00000 -0.00161 -0.00183 2.12393 D17 -0.95497 -0.00015 0.00000 -0.00564 -0.00577 -0.96074 D18 1.16877 -0.00020 0.00000 -0.00841 -0.00842 1.16036 D19 -3.08427 -0.00087 0.00000 -0.01399 -0.01403 -3.09830 D20 -3.11770 0.00019 0.00000 -0.00011 -0.00026 -3.11796 D21 -0.99396 0.00015 0.00000 -0.00288 -0.00290 -0.99686 D22 1.03618 -0.00053 0.00000 -0.00846 -0.00851 1.02767 D23 1.03877 0.00120 0.00000 0.01522 0.01514 1.05391 D24 -3.12068 0.00115 0.00000 0.01245 0.01250 -3.10817 D25 -1.09053 0.00048 0.00000 0.00687 0.00689 -1.08364 D26 0.97656 -0.00051 0.00000 -0.00048 -0.00033 0.97622 D27 -1.25082 0.00279 0.00000 0.07057 0.07008 -1.18075 D28 3.00652 -0.00026 0.00000 0.01828 0.01850 3.02502 D29 3.11893 -0.00130 0.00000 -0.01224 -0.01216 3.10677 D30 0.89155 0.00201 0.00000 0.05881 0.05825 0.94980 D31 -1.13429 -0.00105 0.00000 0.00652 0.00667 -1.12762 D32 -1.03555 -0.00224 0.00000 -0.01945 -0.01937 -1.05491 D33 3.02026 0.00107 0.00000 0.05160 0.05105 3.07130 D34 0.99442 -0.00199 0.00000 -0.00069 -0.00054 0.99388 D35 3.08427 0.00087 0.00000 0.01399 0.01403 3.09830 D36 -1.16877 0.00020 0.00000 0.00841 0.00841 -1.16036 D37 0.95497 0.00015 0.00000 0.00564 0.00577 0.96074 D38 -1.03618 0.00053 0.00000 0.00846 0.00851 -1.02767 D39 0.99396 -0.00015 0.00000 0.00288 0.00290 0.99686 D40 3.11770 -0.00019 0.00000 0.00011 0.00026 3.11796 D41 1.09053 -0.00048 0.00000 -0.00687 -0.00689 1.08364 D42 3.12068 -0.00115 0.00000 -0.01245 -0.01250 3.10817 D43 -1.03877 -0.00120 0.00000 -0.01522 -0.01514 -1.05391 D44 -0.97656 0.00051 0.00000 0.00048 0.00033 -0.97622 D45 1.25082 -0.00279 0.00000 -0.07058 -0.07008 1.18075 D46 -3.00652 0.00026 0.00000 -0.01828 -0.01849 -3.02502 D47 -3.11893 0.00130 0.00000 0.01224 0.01216 -3.10677 D48 -0.89154 -0.00201 0.00000 -0.05881 -0.05825 -0.94980 D49 1.13429 0.00105 0.00000 -0.00652 -0.00667 1.12762 D50 1.03555 0.00224 0.00000 0.01945 0.01937 1.05491 D51 -3.02026 -0.00107 0.00000 -0.05160 -0.05105 -3.07130 D52 -0.99442 0.00199 0.00000 0.00069 0.00054 -0.99388 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11320 0.00124 0.00000 0.01679 0.01683 -2.09638 D55 2.11183 0.00002 0.00000 0.00034 0.00026 2.11210 D56 -2.11183 -0.00002 0.00000 -0.00034 -0.00027 -2.11210 D57 2.05815 0.00121 0.00000 0.01645 0.01656 2.07471 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11320 -0.00124 0.00000 -0.01679 -0.01682 2.09638 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05815 -0.00121 0.00000 -0.01645 -0.01656 -2.07471 D62 -2.33043 -0.00479 0.00000 -0.04384 -0.04428 -2.37471 D63 1.75064 0.00344 0.00000 0.02891 0.02903 1.77967 D64 -0.32234 -0.00048 0.00000 0.00142 0.00124 -0.32110 D65 2.33043 0.00479 0.00000 0.04384 0.04428 2.37471 D66 -1.75064 -0.00344 0.00000 -0.02891 -0.02903 -1.77967 D67 0.32234 0.00048 0.00000 -0.00142 -0.00124 0.32110 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.20448 0.00443 0.00000 0.07597 0.07564 -2.12884 D70 2.10099 0.00322 0.00000 0.04057 0.04041 2.14140 D71 2.20448 -0.00443 0.00000 -0.07597 -0.07564 2.12884 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.97771 -0.00122 0.00000 -0.03540 -0.03523 -2.01294 D74 -2.10099 -0.00322 0.00000 -0.04057 -0.04041 -2.14140 D75 1.97771 0.00122 0.00000 0.03540 0.03523 2.01294 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.88075 -0.00143 0.00000 -0.01807 -0.01814 -1.89889 D78 0.19613 -0.00027 0.00000 -0.00331 -0.00318 0.19295 D79 2.29512 -0.00108 0.00000 -0.01863 -0.01946 2.27566 D80 1.88075 0.00143 0.00000 0.01807 0.01814 1.89889 D81 -0.19613 0.00027 0.00000 0.00331 0.00318 -0.19295 D82 -2.29512 0.00108 0.00000 0.01863 0.01946 -2.27566 Item Value Threshold Converged? Maximum Force 0.013085 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133215 0.001800 NO RMS Displacement 0.023859 0.001200 NO Predicted change in Energy=-4.217744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021986 -0.668295 -0.665258 2 6 0 2.021986 0.668295 -0.665258 3 6 0 0.793824 1.291932 -0.025457 4 6 0 0.793824 -1.291932 -0.025458 5 1 0 2.819093 -1.286855 -1.069283 6 1 0 2.819093 1.286856 -1.069282 7 1 0 0.819738 2.384884 -0.051323 8 1 0 0.819738 -2.384885 -0.051324 9 6 0 0.697409 -0.776686 1.434608 10 1 0 -0.207802 -1.180683 1.900549 11 1 0 1.545283 -1.170943 2.004176 12 6 0 0.697408 0.776685 1.434608 13 1 0 1.545282 1.170942 2.004178 14 1 0 -0.207803 1.180682 1.900549 15 6 0 -2.312352 0.000000 0.310145 16 6 0 -0.431587 0.774729 -0.821559 17 6 0 -0.431587 -0.774729 -0.821559 18 1 0 -3.369446 0.000000 0.031080 19 1 0 -0.413286 1.189639 -1.833100 20 1 0 -0.413286 -1.189638 -1.833100 21 1 0 -2.189516 0.000000 1.400490 22 8 0 -1.696084 1.151157 -0.250709 23 8 0 -1.696084 -1.151157 -0.250709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336589 0.000000 3 C 2.400045 1.518766 0.000000 4 C 1.518766 2.400045 2.583864 0.000000 5 H 1.086845 2.149704 3.441138 2.278445 0.000000 6 H 2.149704 1.086846 2.278445 3.441138 2.573711 7 H 3.338296 2.183803 1.093566 3.676999 4.302945 8 H 2.183803 3.338296 3.676999 1.093566 2.497865 9 C 2.485094 2.872614 2.533824 1.551311 3.321339 10 H 3.437712 3.869631 3.290377 2.173737 4.241848 11 H 2.757858 3.276571 3.278697 2.167658 3.328991 12 C 2.872614 2.485094 1.551311 2.533824 3.876754 13 H 3.276573 2.757859 2.167658 3.278698 4.136367 14 H 3.869631 3.437712 2.173737 3.290377 4.906195 15 C 4.492718 4.492718 3.380835 3.380835 5.467225 16 C 2.850749 2.460850 1.550133 2.531106 3.857256 17 C 2.460850 2.850749 2.531106 1.550132 3.300085 18 H 5.477138 5.477138 4.359484 4.359484 6.415981 19 H 3.278158 2.750673 2.176040 3.298921 4.143032 20 H 2.750674 3.278159 3.298921 2.176040 3.322822 21 H 4.738216 4.738215 3.550033 3.550033 5.730789 22 O 4.160084 3.772141 2.504036 3.495578 5.196229 23 O 3.772142 4.160084 3.495578 2.504036 4.590784 6 7 8 9 10 6 H 0.000000 7 H 2.497865 0.000000 8 H 4.302945 4.769769 0.000000 9 C 3.876753 3.495495 2.193004 0.000000 10 H 4.906194 4.192722 2.513116 1.095318 0.000000 11 H 4.136365 4.170779 2.495026 1.094869 1.756172 12 C 3.321339 2.193003 3.495495 1.553370 2.206308 13 H 3.328992 2.495026 4.170780 2.199216 2.934993 14 H 4.241848 2.513116 4.192722 2.206308 2.361365 15 C 5.467225 3.953267 3.953267 3.305498 2.890074 16 C 3.300085 2.179834 3.484571 2.961724 3.359105 17 C 3.857256 3.484571 2.179834 2.522881 2.761295 18 H 6.415981 4.821174 4.821175 4.371778 3.858098 19 H 3.322821 2.474608 4.179987 3.972152 4.427278 20 H 4.143032 4.179987 2.474608 3.475930 3.739310 21 H 5.730789 4.105002 4.105003 2.989773 2.360352 22 O 4.590784 2.809127 4.344273 3.505093 3.504337 23 O 5.196229 4.344272 2.809127 2.951157 2.616059 11 12 13 14 15 11 H 0.000000 12 C 2.199216 0.000000 13 H 2.341885 1.094869 0.000000 14 H 2.934994 1.095318 1.756172 0.000000 15 C 4.372894 3.305497 4.372893 2.890073 0.000000 16 C 3.959600 2.522880 3.471280 2.761295 2.327710 17 C 3.471279 2.961724 3.959600 3.359104 2.327710 18 H 5.423908 4.371777 5.423907 3.858096 1.093309 19 H 4.912537 3.475930 4.308252 3.739310 3.100837 20 H 4.308252 3.972152 4.912538 4.427276 3.100837 21 H 3.960337 2.989772 3.960336 2.360350 1.097243 22 O 4.580733 2.951157 3.948589 2.616058 1.421093 23 O 3.948589 3.505092 4.580732 3.504335 1.421093 16 17 18 19 20 16 C 0.000000 17 C 1.549458 0.000000 18 H 3.155663 3.155664 0.000000 19 H 1.093481 2.209591 3.691787 0.000000 20 H 2.209590 1.093481 3.691786 2.379277 0.000000 21 H 2.937349 2.937350 1.807628 3.876382 3.876382 22 O 1.437539 2.373575 2.050539 2.037403 3.103040 23 O 2.373575 1.437539 2.050539 3.103040 2.037403 21 22 23 21 H 0.000000 22 O 2.072462 0.000000 23 O 2.072462 2.302315 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027654 -0.668294 -0.668321 2 6 0 2.027654 0.668295 -0.668320 3 6 0 0.799492 1.291932 -0.028519 4 6 0 0.799492 -1.291932 -0.028520 5 1 0 2.824761 -1.286855 -1.072346 6 1 0 2.824761 1.286856 -1.072345 7 1 0 0.825405 2.384885 -0.054386 8 1 0 0.825406 -2.384884 -0.054387 9 6 0 0.703077 -0.776685 1.431545 10 1 0 -0.202134 -1.180683 1.897487 11 1 0 1.550952 -1.170942 2.001113 12 6 0 0.703076 0.776685 1.431546 13 1 0 1.550950 1.170943 2.001115 14 1 0 -0.202135 1.180682 1.897486 15 6 0 -2.306684 0.000000 0.307082 16 6 0 -0.425919 0.774729 -0.824622 17 6 0 -0.425919 -0.774729 -0.824622 18 1 0 -3.363778 0.000000 0.028017 19 1 0 -0.407618 1.189639 -1.836163 20 1 0 -0.407618 -1.189638 -1.836163 21 1 0 -2.183848 0.000000 1.397427 22 8 0 -1.690416 1.151157 -0.253772 23 8 0 -1.690415 -1.151157 -0.253772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131605 1.1749689 1.0760916 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 675.8597462852 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exo\PRODUCT\exoPROD_optfreq_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501401 A.U. after 11 cycles NFock= 11 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 -0.002333763 -0.003879105 0.000508999 2 6 -0.002333622 0.003879133 0.000508924 3 6 0.000842976 0.000367971 -0.001052615 4 6 0.000843237 -0.000367966 -0.001052484 5 1 0.000592175 0.000880548 -0.000153846 6 1 0.000592170 -0.000880567 -0.000153825 7 1 -0.000147026 0.000326874 0.000209762 8 1 -0.000147074 -0.000326872 0.000209748 9 6 0.000468627 -0.000847677 0.001464962 10 1 -0.000184199 0.000445998 -0.000572938 11 1 0.000096653 0.000523860 0.000120590 12 6 0.000468597 0.000847689 0.001465137 13 1 0.000096687 -0.000523875 0.000120543 14 1 -0.000184177 -0.000446027 -0.000572989 15 6 0.008425758 -0.000000005 -0.007954471 16 6 -0.004588595 0.002791788 0.001419206 17 6 -0.004588793 -0.002791756 0.001419108 18 1 -0.002142558 0.000000000 0.001961796 19 1 0.000663961 -0.000471140 -0.000635550 20 1 0.000663973 0.000471132 -0.000635532 21 1 -0.001889571 -0.000000003 0.002514571 22 8 0.002392263 -0.005044679 0.000430453 23 8 0.002392298 0.005044679 0.000430451 ------------------------------------------------------------------- Cartesian Forces: Max 0.008425758 RMS 0.002203823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005108228 RMS 0.000931177 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6765D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08831 0.09161 0.10045 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15551 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23702 0.24194 Eigenvalues --- 0.25246 0.25775 0.27144 0.27759 0.27794 Eigenvalues --- 0.29956 0.32051 0.32905 0.32924 0.32941 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33748 Eigenvalues --- 0.34369 0.35005 0.36129 0.36216 0.36265 Eigenvalues --- 0.39356 0.39451 0.51663 RFO step: Lambda=-5.92492899D-04 EMin= 3.65421532D-03 Quartic linear search produced a step of 0.10672. Iteration 1 RMS(Cart)= 0.00894678 RMS(Int)= 0.00009064 Iteration 2 RMS(Cart)= 0.00007468 RMS(Int)= 0.00004042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R2 2.87005 -0.00170 0.00020 -0.00625 -0.00605 2.86400 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.87005 -0.00170 0.00020 -0.00625 -0.00605 2.86400 R5 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R6 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R7 2.93155 0.00115 0.00012 0.00435 0.00446 2.93601 R8 2.92933 -0.00013 -0.00072 -0.00004 -0.00075 2.92858 R9 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R10 2.93155 0.00115 0.00012 0.00435 0.00446 2.93601 R11 2.92933 -0.00013 -0.00072 -0.00004 -0.00075 2.92858 R12 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R13 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R14 2.93544 0.00055 0.00186 0.00091 0.00273 2.93817 R15 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R16 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R17 2.06605 0.00157 -0.00123 0.00551 0.00428 2.07033 R18 2.07349 0.00229 -0.00037 0.00759 0.00722 2.08071 R19 2.68548 -0.00402 -0.00353 -0.01164 -0.01513 2.67035 R20 2.68548 -0.00402 -0.00353 -0.01164 -0.01513 2.67035 R21 2.92805 0.00058 -0.00163 0.00646 0.00483 2.93288 R22 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06590 R23 2.71656 -0.00511 -0.00127 -0.01359 -0.01487 2.70169 R24 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06590 R25 2.71656 -0.00511 -0.00127 -0.01359 -0.01487 2.70169 A1 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A2 2.17625 -0.00116 -0.00288 -0.00800 -0.01088 2.16537 A3 2.11295 0.00102 0.00351 0.00496 0.00847 2.12142 A4 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A5 2.17625 -0.00116 -0.00288 -0.00800 -0.01088 2.16537 A6 2.11295 0.00103 0.00351 0.00496 0.00847 2.12142 A7 1.96196 0.00033 -0.00136 0.00451 0.00315 1.96511 A8 1.88637 0.00004 0.00133 -0.00063 0.00070 1.88707 A9 1.86075 -0.00064 0.00164 -0.00655 -0.00492 1.85583 A10 1.93444 -0.00006 0.00034 -0.00009 0.00023 1.93467 A11 1.91776 0.00023 -0.00109 0.00237 0.00128 1.91905 A12 1.90013 0.00007 -0.00077 0.00003 -0.00074 1.89940 A13 1.96196 0.00033 -0.00136 0.00451 0.00315 1.96511 A14 1.88637 0.00004 0.00133 -0.00063 0.00070 1.88707 A15 1.86075 -0.00064 0.00164 -0.00655 -0.00492 1.85583 A16 1.93444 -0.00006 0.00034 -0.00009 0.00023 1.93467 A17 1.91777 0.00023 -0.00109 0.00237 0.00128 1.91905 A18 1.90013 0.00007 -0.00077 0.00003 -0.00074 1.89940 A19 1.90629 -0.00025 -0.00007 -0.00452 -0.00459 1.90170 A20 1.89852 0.00036 -0.00140 0.00606 0.00467 1.90319 A21 1.90936 0.00012 -0.00111 0.00218 0.00106 1.91042 A22 1.86073 0.00028 0.00019 0.00473 0.00490 1.86563 A23 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A24 1.93917 -0.00030 0.00106 -0.00283 -0.00179 1.93738 A25 1.90936 0.00012 -0.00112 0.00218 0.00106 1.91042 A26 1.89852 0.00036 -0.00140 0.00606 0.00467 1.90319 A27 1.90629 -0.00025 -0.00007 -0.00452 -0.00459 1.90170 A28 1.93917 -0.00030 0.00106 -0.00283 -0.00179 1.93738 A29 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A30 1.86073 0.00028 0.00019 0.00473 0.00491 1.86563 A31 1.94109 -0.00226 -0.00806 -0.02231 -0.03035 1.91074 A32 1.89500 0.00030 0.00229 0.00483 0.00698 1.90198 A33 1.89500 0.00030 0.00229 0.00483 0.00698 1.90198 A34 1.92158 0.00034 0.00103 0.00508 0.00605 1.92764 A35 1.92158 0.00034 0.00103 0.00508 0.00605 1.92764 A36 1.88848 0.00106 0.00191 0.00313 0.00497 1.89345 A37 1.91097 0.00026 -0.00038 0.00170 0.00131 1.91228 A38 1.91267 0.00002 -0.00409 0.00249 -0.00177 1.91090 A39 1.98674 -0.00028 0.00383 -0.00717 -0.00335 1.98340 A40 1.95999 -0.00020 -0.00339 -0.00303 -0.00652 1.95346 A41 1.83574 -0.00052 -0.00007 -0.00253 -0.00264 1.83310 A42 1.85741 0.00069 0.00458 0.00824 0.01290 1.87031 A43 1.91097 0.00026 -0.00038 0.00170 0.00131 1.91228 A44 1.91267 0.00002 -0.00409 0.00249 -0.00177 1.91090 A45 1.98674 -0.00028 0.00383 -0.00717 -0.00335 1.98340 A46 1.95999 -0.00020 -0.00339 -0.00303 -0.00652 1.95346 A47 1.83574 -0.00052 -0.00007 -0.00253 -0.00264 1.83310 A48 1.85741 0.00069 0.00458 0.00824 0.01290 1.87031 A49 1.90293 -0.00003 -0.00083 -0.00118 -0.00197 1.90096 A50 1.90293 -0.00003 -0.00083 -0.00118 -0.00197 1.90096 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13046 -0.00015 0.00057 -0.00634 -0.00574 3.12471 D3 -3.13046 0.00015 -0.00057 0.00634 0.00574 -3.12471 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13074 0.00010 -0.00135 0.00192 0.00059 3.13134 D6 -1.01194 0.00027 -0.00087 0.00431 0.00344 -1.00851 D7 1.02836 0.00004 -0.00029 0.00064 0.00039 1.02874 D8 -0.02154 -0.00006 -0.00086 -0.00425 -0.00512 -0.02666 D9 2.11896 0.00011 -0.00038 -0.00187 -0.00228 2.11668 D10 -2.12393 -0.00013 0.00020 -0.00554 -0.00533 -2.12926 D11 -3.13074 -0.00010 0.00135 -0.00192 -0.00059 -3.13134 D12 1.01194 -0.00027 0.00087 -0.00431 -0.00344 1.00851 D13 -1.02836 -0.00004 0.00029 -0.00064 -0.00039 -1.02874 D14 0.02154 0.00006 0.00086 0.00425 0.00512 0.02666 D15 -2.11896 -0.00011 0.00038 0.00187 0.00228 -2.11668 D16 2.12393 0.00013 -0.00020 0.00554 0.00533 2.12926 D17 -0.96074 0.00027 -0.00062 0.00467 0.00404 -0.95670 D18 1.16036 0.00019 -0.00090 0.00631 0.00542 1.16577 D19 -3.09830 0.00058 -0.00150 0.01283 0.01133 -3.08697 D20 -3.11796 -0.00014 -0.00003 -0.00047 -0.00052 -3.11848 D21 -0.99686 -0.00022 -0.00031 0.00116 0.00086 -0.99600 D22 1.02767 0.00018 -0.00091 0.00768 0.00677 1.03443 D23 1.05391 -0.00043 0.00162 -0.00338 -0.00177 1.05214 D24 -3.10817 -0.00051 0.00133 -0.00174 -0.00040 -3.10857 D25 -1.08364 -0.00012 0.00074 0.00478 0.00551 -1.07813 D26 0.97622 0.00008 -0.00004 -0.00052 -0.00053 0.97569 D27 -1.18075 0.00014 0.00748 0.00050 0.00793 -1.17282 D28 3.02502 -0.00057 0.00197 -0.00705 -0.00506 3.01995 D29 3.10677 0.00023 -0.00130 0.00229 0.00100 3.10777 D30 0.94980 0.00029 0.00622 0.00330 0.00946 0.95926 D31 -1.12762 -0.00043 0.00071 -0.00425 -0.00353 -1.13115 D32 -1.05491 0.00034 -0.00207 0.00367 0.00162 -1.05330 D33 3.07130 0.00040 0.00545 0.00469 0.01007 3.08138 D34 0.99388 -0.00031 -0.00006 -0.00286 -0.00292 0.99096 D35 3.09830 -0.00058 0.00150 -0.01283 -0.01133 3.08697 D36 -1.16036 -0.00019 0.00090 -0.00631 -0.00542 -1.16577 D37 0.96074 -0.00027 0.00062 -0.00467 -0.00404 0.95670 D38 -1.02767 -0.00018 0.00091 -0.00768 -0.00677 -1.03443 D39 0.99686 0.00022 0.00031 -0.00116 -0.00086 0.99600 D40 3.11796 0.00014 0.00003 0.00047 0.00052 3.11848 D41 1.08364 0.00012 -0.00074 -0.00478 -0.00551 1.07813 D42 3.10817 0.00051 -0.00133 0.00174 0.00040 3.10857 D43 -1.05391 0.00043 -0.00162 0.00338 0.00177 -1.05214 D44 -0.97622 -0.00008 0.00004 0.00052 0.00053 -0.97569 D45 1.18075 -0.00014 -0.00748 -0.00050 -0.00793 1.17282 D46 -3.02502 0.00057 -0.00197 0.00705 0.00506 -3.01995 D47 -3.10677 -0.00023 0.00130 -0.00229 -0.00101 -3.10777 D48 -0.94980 -0.00029 -0.00622 -0.00331 -0.00946 -0.95926 D49 1.12762 0.00043 -0.00071 0.00425 0.00353 1.13115 D50 1.05491 -0.00034 0.00207 -0.00367 -0.00162 1.05330 D51 -3.07130 -0.00040 -0.00545 -0.00469 -0.01007 -3.08138 D52 -0.99388 0.00031 0.00006 0.00286 0.00292 -0.99096 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09638 -0.00033 0.00180 -0.00717 -0.00537 -2.10175 D55 2.11210 -0.00036 0.00003 -0.00771 -0.00768 2.10442 D56 -2.11210 0.00036 -0.00003 0.00771 0.00768 -2.10442 D57 2.07471 0.00003 0.00177 0.00054 0.00231 2.07702 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09638 0.00033 -0.00180 0.00717 0.00537 2.10175 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07471 -0.00003 -0.00177 -0.00053 -0.00231 -2.07702 D62 -2.37471 -0.00137 -0.00473 -0.02223 -0.02705 -2.40176 D63 1.77967 0.00102 0.00310 -0.00096 0.00218 1.78185 D64 -0.32110 -0.00025 0.00013 -0.01211 -0.01203 -0.33313 D65 2.37471 0.00137 0.00473 0.02223 0.02705 2.40176 D66 -1.77967 -0.00102 -0.00310 0.00096 -0.00218 -1.78185 D67 0.32110 0.00025 -0.00013 0.01211 0.01203 0.33313 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12884 -0.00008 0.00807 -0.00232 0.00571 -2.12313 D70 2.14140 -0.00050 0.00431 -0.00914 -0.00485 2.13655 D71 2.12884 0.00008 -0.00807 0.00232 -0.00571 2.12313 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.01294 -0.00041 -0.00376 -0.00682 -0.01056 -2.02350 D74 -2.14140 0.00050 -0.00431 0.00914 0.00485 -2.13656 D75 2.01294 0.00041 0.00376 0.00682 0.01056 2.02350 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89889 0.00016 -0.00194 0.01021 0.00824 -1.89065 D78 0.19295 -0.00002 -0.00034 0.00656 0.00622 0.19917 D79 2.27566 -0.00018 -0.00208 0.00577 0.00358 2.27924 D80 1.89889 -0.00016 0.00194 -0.01021 -0.00824 1.89065 D81 -0.19295 0.00002 0.00034 -0.00656 -0.00622 -0.19916 D82 -2.27566 0.00018 0.00208 -0.00577 -0.00358 -2.27924 Item Value Threshold Converged? Maximum Force 0.005108 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059624 0.001800 NO RMS Displacement 0.008961 0.001200 NO Predicted change in Energy=-3.415283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014144 -0.669436 -0.666270 2 6 0 2.014144 0.669436 -0.666269 3 6 0 0.790774 1.294983 -0.026741 4 6 0 0.790774 -1.294983 -0.026742 5 1 0 2.819426 -1.278596 -1.070082 6 1 0 2.819426 1.278597 -1.070081 7 1 0 0.816134 2.387517 -0.051677 8 1 0 0.816134 -2.387517 -0.051678 9 6 0 0.691516 -0.777407 1.434817 10 1 0 -0.218600 -1.176826 1.892342 11 1 0 1.535252 -1.169570 2.010510 12 6 0 0.691516 0.777406 1.434817 13 1 0 1.535252 1.169569 2.010511 14 1 0 -0.218601 1.176825 1.892342 15 6 0 -2.291668 0.000000 0.310399 16 6 0 -0.431849 0.776006 -0.825203 17 6 0 -0.431849 -0.776005 -0.825203 18 1 0 -3.358856 0.000000 0.062632 19 1 0 -0.405286 1.184212 -1.839012 20 1 0 -0.405286 -1.184211 -1.839012 21 1 0 -2.168813 0.000000 1.404585 22 8 0 -1.688927 1.146727 -0.253989 23 8 0 -1.688927 -1.146727 -0.253990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338872 0.000000 3 C 2.400953 1.515566 0.000000 4 C 1.515566 2.400953 2.589967 0.000000 5 H 1.087483 2.146246 3.439084 2.281284 0.000000 6 H 2.146246 1.087483 2.281284 3.439084 2.557193 7 H 3.340346 2.182831 1.093112 3.682672 4.300083 8 H 2.182832 3.340346 3.682672 1.093112 2.505999 9 C 2.485069 2.873545 2.537874 1.553670 3.324712 10 H 3.433524 3.865271 3.288093 2.171561 4.244516 11 H 2.764890 3.282747 3.283087 2.172641 3.339316 12 C 2.873545 2.485069 1.553670 2.537874 3.876811 13 H 3.282747 2.764891 2.172641 3.283087 4.139163 14 H 3.865271 3.433524 2.171561 3.288093 4.902515 15 C 4.465652 4.465652 3.360371 3.360371 5.446450 16 C 2.845601 2.453467 1.549738 2.534037 3.853848 17 C 2.453467 2.845601 2.534037 1.549738 3.298993 18 H 5.463384 5.463385 4.347919 4.347919 6.410072 19 H 3.265727 2.737510 2.174202 3.295647 4.129824 20 H 2.737510 3.265727 3.295647 2.174202 3.316464 21 H 4.715264 4.715264 3.533388 3.533388 5.713258 22 O 4.145016 3.756397 2.494502 3.487479 5.183961 23 O 3.756397 4.145016 3.487479 2.494502 4.583519 6 7 8 9 10 6 H 0.000000 7 H 2.505999 0.000000 8 H 4.300083 4.775034 0.000000 9 C 3.876811 3.498848 2.194915 0.000000 10 H 4.902515 4.189800 2.513098 1.094156 0.000000 11 H 4.139162 4.174040 2.500629 1.094123 1.757844 12 C 3.324712 2.194915 3.498848 1.554813 2.203784 13 H 3.339317 2.500629 4.174040 2.198642 2.931813 14 H 4.244516 2.513098 4.189800 2.203784 2.353650 15 C 5.446450 3.935705 3.935705 3.281473 2.860956 16 C 3.298993 2.180085 3.487647 2.963567 3.353219 17 C 3.853848 3.487647 2.180085 2.523815 2.755210 18 H 6.410072 4.810805 4.810805 4.346581 3.820204 19 H 3.316464 2.476767 4.176562 3.971004 4.419541 20 H 4.129824 4.176562 2.476767 3.476553 3.736028 21 H 5.713258 4.090336 4.090336 2.964246 2.329410 22 O 4.583519 2.802824 4.336720 3.495835 3.488194 23 O 5.183961 4.336720 2.802824 2.941934 2.601827 11 12 13 14 15 11 H 0.000000 12 C 2.198642 0.000000 13 H 2.339139 1.094123 0.000000 14 H 2.931814 1.094156 1.757844 0.000000 15 C 4.347826 3.281473 4.347825 2.860956 0.000000 16 C 3.961820 2.523815 3.473564 2.755210 2.313159 17 C 3.473564 2.963567 3.961820 3.353218 2.313159 18 H 5.395778 4.346581 5.395777 3.820204 1.095572 19 H 4.911699 3.476553 4.311000 3.736028 3.095281 20 H 4.311000 3.971004 4.911699 4.419541 3.095280 21 H 3.931302 2.964246 3.931301 2.329409 1.101062 22 O 4.570396 2.941934 3.940027 2.601827 1.413087 23 O 3.940027 3.495835 4.570396 3.488193 1.413087 16 17 18 19 20 16 C 0.000000 17 C 1.552011 0.000000 18 H 3.155599 3.155599 0.000000 19 H 1.093227 2.207026 3.707045 0.000000 20 H 2.207026 1.093227 3.707045 2.368422 0.000000 21 H 2.931072 2.931072 1.793612 3.877281 3.877281 22 O 1.429673 2.367157 2.050340 2.039960 3.097306 23 O 2.367157 1.429673 2.050340 3.097306 2.039960 21 22 23 21 H 0.000000 22 O 2.072714 0.000000 23 O 2.072714 2.293454 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020094 -0.669436 -0.666013 2 6 0 2.020094 0.669436 -0.666013 3 6 0 0.796067 1.294983 -0.027742 4 6 0 0.796067 -1.294983 -0.027743 5 1 0 2.825790 -1.278596 -1.068998 6 1 0 2.825790 1.278597 -1.068997 7 1 0 0.821453 2.387517 -0.052653 8 1 0 0.821453 -2.387517 -0.052653 9 6 0 0.695307 -0.777407 1.433713 10 1 0 -0.215279 -1.176825 1.890303 11 1 0 1.538451 -1.169570 2.010273 12 6 0 0.695307 0.777406 1.433713 13 1 0 1.538451 1.169569 2.010273 14 1 0 -0.215280 1.176825 1.890302 15 6 0 -2.286720 0.000000 0.306230 16 6 0 -0.425735 0.776006 -0.827460 17 6 0 -0.425735 -0.776006 -0.827460 18 1 0 -3.353653 0.000000 0.057366 19 1 0 -0.398130 1.184211 -1.841241 20 1 0 -0.398130 -1.184211 -1.841241 21 1 0 -2.164989 0.000000 1.400542 22 8 0 -1.683399 1.146727 -0.257539 23 8 0 -1.683399 -1.146727 -0.257539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115801 1.1830235 1.0837352 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 677.1221205837 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exo\PRODUCT\exoPROD_optfreq_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000683 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850503 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025943 -0.001068297 0.000233964 2 6 0.000025935 0.001068268 0.000233976 3 6 0.001112478 -0.000595696 -0.000411331 4 6 0.001112516 0.000595663 -0.000411294 5 1 -0.000188381 0.000434925 0.000045349 6 1 -0.000188369 -0.000434910 0.000045344 7 1 -0.000149223 0.000604102 0.000172513 8 1 -0.000149225 -0.000604056 0.000172508 9 6 0.000142418 0.000261270 -0.000117022 10 1 -0.000333249 -0.000114179 0.000194157 11 1 0.000317087 0.000007431 0.000061323 12 6 0.000142448 -0.000261278 -0.000116996 13 1 0.000317081 -0.000007429 0.000061299 14 1 -0.000333266 0.000114176 0.000194173 15 6 -0.000278967 0.000000004 -0.000578352 16 6 -0.000808259 0.001271024 0.000978755 17 6 -0.000808331 -0.001271021 0.000978759 18 1 -0.000831148 0.000000002 0.000008695 19 1 -0.000136070 0.000282058 -0.000623031 20 1 -0.000136065 -0.000282062 -0.000623026 21 1 0.000038441 0.000000001 0.000822234 22 8 0.000553084 -0.001251728 -0.000660986 23 8 0.000553123 0.001251733 -0.000661013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271024 RMS 0.000561660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835744 RMS 0.000281775 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5510D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08456 0.08766 0.08870 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14976 0.15985 Eigenvalues --- 0.16309 0.19024 0.20784 0.23679 0.24188 Eigenvalues --- 0.25476 0.25784 0.27278 0.27766 0.27805 Eigenvalues --- 0.30068 0.32622 0.32905 0.32940 0.32941 Eigenvalues --- 0.33111 0.33158 0.33253 0.33287 0.33743 Eigenvalues --- 0.34293 0.35731 0.36093 0.36216 0.36757 Eigenvalues --- 0.38169 0.39336 0.51236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63696549D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02903 -0.02903 Iteration 1 RMS(Cart)= 0.00481486 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53010 0.00053 0.00013 0.00128 0.00140 2.53150 R2 2.86400 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R4 2.86400 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R6 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R7 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R8 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R11 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R12 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R13 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R14 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R15 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R16 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R17 2.07033 0.00081 0.00012 0.00256 0.00268 2.07301 R18 2.08071 0.00082 0.00021 0.00280 0.00301 2.08372 R19 2.67035 -0.00015 -0.00044 -0.00137 -0.00181 2.66853 R20 2.67035 -0.00015 -0.00044 -0.00137 -0.00181 2.66853 R21 2.93288 0.00083 0.00014 0.00307 0.00321 2.93609 R22 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R23 2.70169 -0.00042 -0.00043 -0.00193 -0.00236 2.69933 R24 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R25 2.70169 -0.00042 -0.00043 -0.00193 -0.00236 2.69933 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A3 2.12142 0.00024 0.00025 0.00223 0.00247 2.12390 A4 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A5 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A6 2.12142 0.00024 0.00025 0.00223 0.00247 2.12390 A7 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A8 1.88707 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A9 1.85583 0.00005 -0.00014 0.00010 -0.00004 1.85579 A10 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A11 1.91905 -0.00010 0.00004 -0.00031 -0.00028 1.91877 A12 1.89940 0.00021 -0.00002 0.00138 0.00136 1.90076 A13 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A14 1.88707 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A15 1.85583 0.00005 -0.00014 0.00010 -0.00004 1.85579 A16 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A17 1.91905 -0.00010 0.00004 -0.00031 -0.00028 1.91877 A18 1.89940 0.00021 -0.00002 0.00138 0.00136 1.90076 A19 1.90170 0.00003 -0.00013 0.00081 0.00067 1.90237 A20 1.90319 -0.00006 0.00014 -0.00097 -0.00083 1.90236 A21 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A22 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A23 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A24 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A25 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A26 1.90319 -0.00006 0.00014 -0.00097 -0.00083 1.90236 A27 1.90170 0.00003 -0.00013 0.00081 0.00067 1.90237 A28 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A29 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A30 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A31 1.91074 -0.00014 -0.00088 -0.00280 -0.00368 1.90706 A32 1.90198 0.00033 0.00020 0.00258 0.00278 1.90476 A33 1.90198 0.00033 0.00020 0.00258 0.00278 1.90476 A34 1.92764 0.00015 0.00018 0.00036 0.00053 1.92817 A35 1.92764 0.00015 0.00018 0.00036 0.00053 1.92817 A36 1.89345 -0.00081 0.00014 -0.00300 -0.00285 1.89059 A37 1.91228 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A38 1.91090 -0.00011 -0.00005 -0.00090 -0.00095 1.90995 A39 1.98340 0.00070 -0.00010 0.00577 0.00567 1.98907 A40 1.95346 0.00017 -0.00019 -0.00117 -0.00136 1.95210 A41 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A42 1.87031 -0.00020 0.00037 -0.00149 -0.00112 1.86920 A43 1.91228 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A44 1.91090 -0.00011 -0.00005 -0.00090 -0.00095 1.90995 A45 1.98340 0.00070 -0.00010 0.00577 0.00567 1.98907 A46 1.95346 0.00017 -0.00019 -0.00117 -0.00136 1.95210 A47 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A48 1.87031 -0.00020 0.00037 -0.00149 -0.00112 1.86920 A49 1.90096 0.00084 -0.00006 0.00365 0.00359 1.90455 A50 1.90096 0.00084 -0.00006 0.00365 0.00359 1.90455 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12471 -0.00002 -0.00017 0.00128 0.00111 3.12582 D3 -3.12471 0.00002 0.00017 -0.00128 -0.00111 -3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13134 0.00011 0.00002 0.00117 0.00119 3.13253 D6 -1.00851 -0.00004 0.00010 -0.00052 -0.00042 -1.00893 D7 1.02874 0.00012 0.00001 0.00032 0.00033 1.02907 D8 -0.02666 0.00008 -0.00015 0.00236 0.00222 -0.02445 D9 2.11668 -0.00007 -0.00007 0.00067 0.00061 2.11728 D10 -2.12926 0.00009 -0.00015 0.00151 0.00136 -2.12790 D11 -3.13134 -0.00011 -0.00002 -0.00117 -0.00119 -3.13253 D12 1.00851 0.00004 -0.00010 0.00052 0.00042 1.00893 D13 -1.02874 -0.00012 -0.00001 -0.00032 -0.00033 -1.02907 D14 0.02666 -0.00008 0.00015 -0.00236 -0.00222 0.02445 D15 -2.11668 0.00007 0.00007 -0.00067 -0.00061 -2.11728 D16 2.12926 -0.00009 0.00015 -0.00151 -0.00136 2.12790 D17 -0.95670 -0.00004 0.00012 -0.00041 -0.00029 -0.95699 D18 1.16577 -0.00009 0.00016 -0.00266 -0.00251 1.16327 D19 -3.08697 -0.00004 0.00033 -0.00153 -0.00120 -3.08817 D20 -3.11848 -0.00002 -0.00002 -0.00084 -0.00086 -3.11934 D21 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D22 1.03443 -0.00001 0.00020 -0.00196 -0.00177 1.03267 D23 1.05214 0.00000 -0.00005 -0.00045 -0.00050 1.05165 D24 -3.10857 -0.00005 -0.00001 -0.00270 -0.00272 -3.11129 D25 -1.07813 0.00000 0.00016 -0.00157 -0.00141 -1.07954 D26 0.97569 -0.00001 -0.00002 -0.00023 -0.00024 0.97545 D27 -1.17282 -0.00005 0.00023 0.00214 0.00237 -1.17045 D28 3.01995 -0.00018 -0.00015 0.00088 0.00073 3.02068 D29 3.10777 0.00013 0.00003 0.00208 0.00211 3.10988 D30 0.95926 0.00009 0.00027 0.00445 0.00472 0.96398 D31 -1.13115 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D32 -1.05330 0.00015 0.00005 0.00098 0.00103 -1.05227 D33 3.08138 0.00011 0.00029 0.00335 0.00364 3.08502 D34 0.99096 -0.00002 -0.00008 0.00208 0.00200 0.99296 D35 3.08697 0.00004 -0.00033 0.00153 0.00120 3.08817 D36 -1.16577 0.00009 -0.00016 0.00266 0.00251 -1.16327 D37 0.95670 0.00004 -0.00012 0.00041 0.00029 0.95699 D38 -1.03443 0.00001 -0.00020 0.00196 0.00177 -1.03267 D39 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D40 3.11848 0.00002 0.00002 0.00084 0.00086 3.11934 D41 1.07813 0.00000 -0.00016 0.00157 0.00141 1.07954 D42 3.10857 0.00005 0.00001 0.00270 0.00272 3.11129 D43 -1.05214 0.00000 0.00005 0.00045 0.00050 -1.05164 D44 -0.97569 0.00001 0.00002 0.00023 0.00024 -0.97545 D45 1.17282 0.00005 -0.00023 -0.00214 -0.00237 1.17045 D46 -3.01995 0.00018 0.00015 -0.00088 -0.00073 -3.02068 D47 -3.10777 -0.00013 -0.00003 -0.00208 -0.00211 -3.10988 D48 -0.95926 -0.00009 -0.00027 -0.00445 -0.00472 -0.96398 D49 1.13115 0.00004 0.00010 -0.00318 -0.00308 1.12808 D50 1.05330 -0.00015 -0.00005 -0.00098 -0.00103 1.05227 D51 -3.08138 -0.00011 -0.00029 -0.00335 -0.00364 -3.08502 D52 -0.99096 0.00002 0.00008 -0.00208 -0.00200 -0.99296 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10175 0.00005 -0.00016 0.00194 0.00178 -2.09996 D55 2.10442 0.00005 -0.00022 0.00145 0.00123 2.10565 D56 -2.10442 -0.00005 0.00022 -0.00145 -0.00123 -2.10565 D57 2.07702 0.00000 0.00007 0.00049 0.00055 2.07757 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10175 -0.00005 0.00016 -0.00194 -0.00178 2.09996 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07702 0.00000 -0.00007 -0.00049 -0.00055 -2.07758 D62 -2.40176 0.00004 -0.00079 -0.00051 -0.00130 -2.40306 D63 1.78185 -0.00009 0.00006 0.00108 0.00115 1.78300 D64 -0.33313 0.00015 -0.00035 0.00233 0.00198 -0.33115 D65 2.40176 -0.00004 0.00079 0.00051 0.00130 2.40306 D66 -1.78185 0.00009 -0.00006 -0.00108 -0.00115 -1.78300 D67 0.33313 -0.00015 0.00035 -0.00233 -0.00198 0.33115 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12313 0.00013 0.00017 0.00226 0.00242 -2.12071 D70 2.13655 0.00052 -0.00014 0.00559 0.00545 2.14200 D71 2.12313 -0.00013 -0.00017 -0.00226 -0.00242 2.12071 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02350 0.00038 -0.00031 0.00334 0.00303 -2.02047 D74 -2.13656 -0.00052 0.00014 -0.00559 -0.00545 -2.14200 D75 2.02350 -0.00038 0.00031 -0.00334 -0.00303 2.02047 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89065 0.00006 0.00024 -0.00252 -0.00228 -1.89293 D78 0.19917 0.00000 0.00018 -0.00103 -0.00086 0.19831 D79 2.27924 -0.00010 0.00010 -0.00396 -0.00386 2.27538 D80 1.89065 -0.00006 -0.00024 0.00252 0.00228 1.89293 D81 -0.19916 0.00000 -0.00018 0.00103 0.00086 -0.19831 D82 -2.27924 0.00010 -0.00010 0.00396 0.00386 -2.27538 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027547 0.001800 NO RMS Displacement 0.004812 0.001200 NO Predicted change in Energy=-3.112132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013486 -0.669806 -0.665863 2 6 0 2.013486 0.669807 -0.665863 3 6 0 0.791773 1.295684 -0.025094 4 6 0 0.791773 -1.295684 -0.025094 5 1 0 2.818994 -1.276088 -1.072275 6 1 0 2.818994 1.276089 -1.072275 7 1 0 0.816086 2.389111 -0.048176 8 1 0 0.816087 -2.389111 -0.048177 9 6 0 0.696730 -0.777383 1.436965 10 1 0 -0.211824 -1.177175 1.898404 11 1 0 1.543901 -1.168045 2.009217 12 6 0 0.696730 0.777382 1.436965 13 1 0 1.543900 1.168044 2.009218 14 1 0 -0.211825 1.177174 1.898404 15 6 0 -2.299535 0.000000 0.303869 16 6 0 -0.433284 0.776856 -0.822931 17 6 0 -0.433284 -0.776856 -0.822931 18 1 0 -3.367455 0.000000 0.052997 19 1 0 -0.405513 1.184047 -1.838174 20 1 0 -0.405513 -1.184047 -1.838174 21 1 0 -2.183390 0.000000 1.400392 22 8 0 -1.692243 1.144770 -0.257200 23 8 0 -1.692243 -1.144770 -0.257201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339613 0.000000 3 C 2.401316 1.514889 0.000000 4 C 1.514889 2.401316 2.591368 0.000000 5 H 1.087010 2.144883 3.438056 2.281796 0.000000 6 H 2.144883 1.087010 2.281796 3.438056 2.552177 7 H 3.342496 2.184333 1.093941 3.684948 4.300477 8 H 2.184333 3.342496 3.684948 1.093941 2.509827 9 C 2.483406 2.872297 2.538554 1.554119 3.324003 10 H 3.432913 3.865076 3.289693 2.172809 4.245065 11 H 2.761305 3.279369 3.282389 2.172650 3.336634 12 C 2.872297 2.483406 1.554119 2.538554 3.875182 13 H 3.279369 2.761305 2.172651 3.282389 4.134639 14 H 3.865076 3.432913 2.172809 3.289693 4.901968 15 C 4.471149 4.471149 3.367967 3.367967 5.451744 16 C 2.846785 2.454142 1.551287 2.536283 3.854097 17 C 2.454142 2.846785 2.536283 1.551287 3.299806 18 H 5.469911 5.469911 4.357072 4.357072 6.416135 19 H 3.265370 2.736843 2.175595 3.296941 4.127506 20 H 2.736843 3.265370 3.296941 2.175595 3.315496 21 H 4.725655 4.725655 3.544348 3.544348 5.724188 22 O 4.146338 3.758327 2.499397 3.489989 5.184222 23 O 3.758327 4.146338 3.489989 2.499397 4.586158 6 7 8 9 10 6 H 0.000000 7 H 2.509827 0.000000 8 H 4.300477 4.778222 0.000000 9 C 3.875182 3.499510 2.194894 0.000000 10 H 4.901968 4.190962 2.512880 1.094637 0.000000 11 H 4.134639 4.173240 2.500717 1.094435 1.759242 12 C 3.324003 2.194894 3.499510 1.554765 2.204243 13 H 3.336635 2.500717 4.173240 2.197693 2.931706 14 H 4.245065 2.512880 4.190962 2.204243 2.354348 15 C 5.451744 3.941939 3.941939 3.296337 2.878684 16 C 3.299806 2.181866 3.490633 2.966432 3.357520 17 C 3.854097 3.490633 2.181866 2.526670 2.759523 18 H 6.416135 4.818724 4.818724 4.363174 3.840478 19 H 3.315496 2.479632 4.178977 3.973497 4.424353 20 H 4.127506 4.178977 2.479632 3.479490 3.741601 21 H 5.724188 4.099153 4.099154 2.983413 2.349644 22 O 4.586158 2.807809 4.338631 3.503149 3.497098 23 O 5.184222 4.338631 2.807809 2.951671 2.615209 11 12 13 14 15 11 H 0.000000 12 C 2.197693 0.000000 13 H 2.336088 1.094435 0.000000 14 H 2.931706 1.094637 1.759242 0.000000 15 C 4.364005 3.296337 4.364005 2.878683 0.000000 16 C 3.963958 2.526670 3.476112 2.759523 2.314320 17 C 3.476112 2.966432 3.963958 3.357520 2.314320 18 H 5.414105 4.363174 5.414105 3.840478 1.096991 19 H 4.912735 3.479490 4.313106 3.741601 3.094776 20 H 4.313106 3.973497 4.912735 4.424353 3.094776 21 H 3.953187 2.983413 3.953187 2.349644 1.102657 22 O 4.578033 2.951671 3.950926 2.615209 1.412127 23 O 3.950926 3.503149 4.578032 3.497098 1.412127 16 17 18 19 20 16 C 0.000000 17 C 1.553712 0.000000 18 H 3.159132 3.159132 0.000000 19 H 1.094209 2.208309 3.708315 0.000000 20 H 2.208309 1.094209 3.708315 2.368094 0.000000 21 H 2.934202 2.934202 1.793734 3.879578 3.879578 22 O 1.428422 2.365940 2.052573 2.038797 3.094922 23 O 2.365940 1.428422 2.052573 3.094922 2.038797 21 22 23 21 H 0.000000 22 O 2.073484 0.000000 23 O 2.073484 2.289540 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017717 -0.669806 -0.672274 2 6 0 2.017717 0.669806 -0.672274 3 6 0 0.797515 1.295684 -0.028633 4 6 0 0.797515 -1.295684 -0.028633 5 1 0 2.822266 -1.276089 -1.080581 6 1 0 2.822266 1.276089 -1.080580 7 1 0 0.821774 2.389111 -0.051772 8 1 0 0.821774 -2.389111 -0.051772 9 6 0 0.705912 -0.777383 1.433646 10 1 0 -0.201554 -1.177174 1.897221 11 1 0 1.554427 -1.168044 2.003903 12 6 0 0.705912 0.777382 1.433646 13 1 0 1.554427 1.168044 2.003903 14 1 0 -0.201554 1.177174 1.897221 15 6 0 -2.293011 0.000000 0.307603 16 6 0 -0.429416 0.776856 -0.823585 17 6 0 -0.429416 -0.776856 -0.823585 18 1 0 -3.361518 0.000000 0.059244 19 1 0 -0.404033 1.184047 -1.838891 20 1 0 -0.404033 -1.184047 -1.838891 21 1 0 -2.174286 0.000000 1.403849 22 8 0 -1.687040 1.144770 -0.254894 23 8 0 -1.687040 -1.144770 -0.254894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116240 1.1797052 1.0812196 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 676.7339630071 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exo\PRODUCT\exoPROD_optfreq_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001514 0.000000 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876155 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078490 0.000006122 0.000005773 2 6 -0.000078500 -0.000006131 0.000005787 3 6 0.000164687 -0.000129373 -0.000054716 4 6 0.000164689 0.000129370 -0.000054705 5 1 -0.000060764 0.000054283 0.000022114 6 1 -0.000060761 -0.000054276 0.000022110 7 1 -0.000027882 0.000069134 0.000038208 8 1 -0.000027881 -0.000069131 0.000038206 9 6 -0.000080384 0.000174342 -0.000141972 10 1 -0.000135026 -0.000009584 0.000079172 11 1 0.000028030 -0.000071843 0.000015616 12 6 -0.000080376 -0.000174346 -0.000141976 13 1 0.000028028 0.000071846 0.000015613 14 1 -0.000135029 0.000009584 0.000079179 15 6 -0.000052418 0.000000006 0.000596566 16 6 -0.000172501 0.000356693 0.000057120 17 6 -0.000172528 -0.000356694 0.000057133 18 1 0.000117801 -0.000000002 -0.000265028 19 1 0.000000072 0.000109142 -0.000043973 20 1 0.000000076 -0.000109143 -0.000043974 21 1 0.000147356 0.000000000 0.000008152 22 8 0.000255894 0.000254877 -0.000147196 23 8 0.000255907 -0.000254875 -0.000147208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596566 RMS 0.000143810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328675 RMS 0.000089204 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.11D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6278D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01281 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06889 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08128 Eigenvalues --- 0.08173 0.08872 0.09505 0.10262 0.10293 Eigenvalues --- 0.11818 0.11996 0.12223 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21033 0.23984 0.24201 Eigenvalues --- 0.25493 0.25787 0.27742 0.27807 0.28329 Eigenvalues --- 0.30263 0.32553 0.32905 0.32941 0.32946 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33881 0.35269 0.36084 0.36216 0.36236 Eigenvalues --- 0.38294 0.39338 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82509293D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84457 0.16848 -0.01305 Iteration 1 RMS(Cart)= 0.00206695 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R2 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R5 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R8 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R11 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R12 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R15 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R16 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R17 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 R18 2.08372 0.00002 -0.00037 0.00055 0.00017 2.08389 R19 2.66853 0.00023 0.00008 0.00034 0.00043 2.66896 R20 2.66853 0.00023 0.00008 0.00034 0.00043 2.66896 R21 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93783 R22 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R23 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R24 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R25 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A6 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A7 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A8 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A9 1.85579 0.00003 -0.00006 0.00048 0.00043 1.85622 A10 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A12 1.90076 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A13 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A14 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A15 1.85579 0.00003 -0.00006 0.00048 0.00043 1.85622 A16 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A17 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A18 1.90076 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A19 1.90237 0.00002 -0.00016 0.00038 0.00021 1.90258 A20 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A21 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A22 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A23 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A24 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A25 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A26 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A27 1.90237 0.00002 -0.00016 0.00038 0.00021 1.90258 A28 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A29 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A30 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A31 1.90706 0.00022 0.00018 0.00149 0.00167 1.90873 A32 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A33 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A34 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A35 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A36 1.89059 0.00017 0.00051 -0.00057 -0.00006 1.89053 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A39 1.98907 -0.00018 -0.00093 -0.00029 -0.00122 1.98785 A40 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A41 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A42 1.86920 0.00005 0.00034 -0.00003 0.00032 1.86951 A43 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A44 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A45 1.98907 -0.00018 -0.00093 -0.00029 -0.00122 1.98785 A46 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A47 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A48 1.86920 0.00005 0.00034 -0.00003 0.00032 1.86951 A49 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A50 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12582 -0.00003 -0.00025 0.00053 0.00029 3.12611 D3 -3.12582 0.00003 0.00025 -0.00053 -0.00029 -3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D6 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D7 1.02907 0.00000 -0.00005 0.00000 -0.00004 1.02903 D8 -0.02445 0.00001 -0.00041 0.00108 0.00066 -0.02378 D9 2.11728 0.00006 -0.00012 0.00109 0.00096 2.11824 D10 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D11 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D12 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D13 -1.02907 0.00000 0.00005 0.00000 0.00004 -1.02903 D14 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D15 -2.11728 -0.00006 0.00012 -0.00109 -0.00096 -2.11824 D16 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D17 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D18 1.16327 0.00006 0.00046 0.00052 0.00098 1.16425 D19 -3.08817 0.00005 0.00033 0.00054 0.00087 -3.08730 D20 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D21 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D22 1.03267 -0.00002 0.00036 -0.00028 0.00008 1.03275 D23 1.05165 0.00008 0.00005 0.00088 0.00093 1.05258 D24 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11002 D25 -1.07954 0.00006 0.00029 0.00087 0.00116 -1.07838 D26 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D27 -1.17045 -0.00006 -0.00027 -0.00126 -0.00153 -1.17198 D28 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D29 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D30 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D31 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D32 -1.05227 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D33 3.08502 -0.00008 -0.00043 -0.00156 -0.00199 3.08303 D34 0.99296 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D35 3.08817 -0.00005 -0.00033 -0.00054 -0.00087 3.08730 D36 -1.16327 -0.00006 -0.00046 -0.00052 -0.00098 -1.16425 D37 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D38 -1.03267 0.00002 -0.00036 0.00028 -0.00008 -1.03275 D39 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D40 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D41 1.07954 -0.00006 -0.00029 -0.00087 -0.00116 1.07838 D42 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D43 -1.05164 -0.00008 -0.00005 -0.00088 -0.00093 -1.05258 D44 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D45 1.17045 0.00006 0.00027 0.00126 0.00153 1.17198 D46 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01929 D47 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D48 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D49 1.12808 -0.00001 0.00052 0.00010 0.00062 1.12870 D50 1.05227 0.00005 0.00014 0.00058 0.00072 1.05299 D51 -3.08502 0.00008 0.00043 0.00156 0.00199 -3.08303 D52 -0.99296 0.00006 0.00035 0.00151 0.00186 -0.99110 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09996 0.00003 -0.00035 0.00044 0.00010 -2.09987 D55 2.10565 0.00004 -0.00029 0.00040 0.00011 2.10575 D56 -2.10565 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D57 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09996 -0.00003 0.00035 -0.00044 -0.00010 2.09987 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07758 0.00001 0.00006 -0.00005 0.00001 -2.07757 D62 -2.40306 0.00011 -0.00015 -0.00004 -0.00019 -2.40324 D63 1.78300 -0.00003 -0.00015 -0.00156 -0.00171 1.78129 D64 -0.33115 -0.00008 -0.00046 -0.00186 -0.00232 -0.33347 D65 2.40306 -0.00011 0.00015 0.00004 0.00019 2.40324 D66 -1.78300 0.00003 0.00015 0.00156 0.00171 -1.78129 D67 0.33115 0.00008 0.00046 0.00186 0.00232 0.33347 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12071 -0.00006 -0.00030 -0.00063 -0.00094 -2.12165 D70 2.14200 -0.00017 -0.00091 -0.00078 -0.00169 2.14031 D71 2.12071 0.00006 0.00030 0.00063 0.00094 2.12165 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02047 -0.00011 -0.00061 -0.00015 -0.00075 -2.02122 D74 -2.14200 0.00017 0.00091 0.00078 0.00169 -2.14031 D75 2.02047 0.00011 0.00061 0.00015 0.00075 2.02122 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89293 0.00010 0.00046 0.00201 0.00247 -1.89047 D78 0.19831 0.00003 0.00021 0.00114 0.00136 0.19967 D79 2.27538 0.00010 0.00065 0.00189 0.00253 2.27791 D80 1.89293 -0.00010 -0.00046 -0.00201 -0.00247 1.89047 D81 -0.19831 -0.00003 -0.00021 -0.00114 -0.00136 -0.19967 D82 -2.27538 -0.00010 -0.00065 -0.00189 -0.00253 -2.27791 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012627 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-3.881925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013857 -0.669761 -0.665661 2 6 0 2.013857 0.669761 -0.665660 3 6 0 0.791931 1.295714 -0.025886 4 6 0 0.791931 -1.295714 -0.025887 5 1 0 2.819573 -1.275752 -1.071749 6 1 0 2.819573 1.275752 -1.071748 7 1 0 0.816109 2.389286 -0.048427 8 1 0 0.816109 -2.389286 -0.048428 9 6 0 0.694369 -0.777305 1.435910 10 1 0 -0.215245 -1.176840 1.896033 11 1 0 1.540549 -1.168394 2.009505 12 6 0 0.694369 0.777305 1.435910 13 1 0 1.540549 1.168393 2.009506 14 1 0 -0.215245 1.176839 1.896033 15 6 0 -2.296177 0.000000 0.306769 16 6 0 -0.432912 0.777315 -0.824062 17 6 0 -0.432912 -0.777315 -0.824063 18 1 0 -3.364428 0.000000 0.057346 19 1 0 -0.405818 1.185543 -1.839079 20 1 0 -0.405818 -1.185543 -1.839079 21 1 0 -2.176708 0.000000 1.403026 22 8 0 -1.690839 1.144929 -0.256654 23 8 0 -1.690839 -1.144929 -0.256654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401146 1.514672 0.000000 4 C 1.514672 2.401146 2.591427 0.000000 5 H 1.086881 2.144553 3.437673 2.281569 0.000000 6 H 2.144553 1.086881 2.281569 3.437673 2.551504 7 H 3.342656 2.184569 1.094072 3.685148 4.300414 8 H 2.184569 3.342656 3.685148 1.094072 2.510182 9 C 2.483790 2.872568 2.538459 1.554064 3.324649 10 H 3.433409 3.865372 3.289635 2.173087 4.245896 11 H 2.762095 3.280144 3.282540 2.172432 3.337897 12 C 2.872568 2.483790 1.554064 2.538459 3.875550 13 H 3.280144 2.762095 2.172432 3.282541 4.135684 14 H 3.865372 3.433409 2.173087 3.289635 4.902352 15 C 4.468847 4.468847 3.365404 3.365404 5.449656 16 C 2.847069 2.454249 1.551149 2.536686 3.854230 17 C 2.454249 2.847069 2.536686 1.551149 3.299765 18 H 5.467840 5.467840 4.354437 4.354437 6.414380 19 H 3.267092 2.738205 2.175869 3.298318 4.129154 20 H 2.738205 3.267092 3.298319 2.175869 3.316636 21 H 4.721109 4.721109 3.540266 3.540266 5.719692 22 O 4.145499 3.757372 2.498027 3.489146 5.183425 23 O 3.757372 4.145499 3.489146 2.498027 4.585336 6 7 8 9 10 6 H 0.000000 7 H 2.510182 0.000000 8 H 4.300414 4.778572 0.000000 9 C 3.875550 3.499340 2.194667 0.000000 10 H 4.902352 4.190689 2.512895 1.094869 0.000000 11 H 4.135683 4.173366 2.500096 1.094524 1.759477 12 C 3.324650 2.194667 3.499340 1.554610 2.204040 13 H 3.337897 2.500096 4.173366 2.197902 2.931861 14 H 4.245896 2.512895 4.190689 2.204040 2.353680 15 C 5.449656 3.939693 3.939693 3.289761 2.870713 16 C 3.299765 2.181769 3.491279 2.965650 3.356340 17 C 3.854230 3.491279 2.181769 2.525517 2.757883 18 H 6.414380 4.816302 4.816302 4.356429 3.831850 19 H 3.316636 2.479624 4.180783 3.973504 4.423600 20 H 4.129154 4.180783 2.479624 3.478882 3.739981 21 H 5.719692 4.095407 4.095407 2.974620 2.339945 22 O 4.585336 2.806523 4.338067 3.499853 3.493143 23 O 5.183425 4.338067 2.806523 2.947734 2.610068 11 12 13 14 15 11 H 0.000000 12 C 2.197902 0.000000 13 H 2.336787 1.094524 0.000000 14 H 2.931861 1.094869 1.759477 0.000000 15 C 4.357169 3.289761 4.357169 2.870713 0.000000 16 C 3.963513 2.525517 3.475140 2.757883 2.314035 17 C 3.475140 2.965650 3.963513 3.356340 2.314035 18 H 5.406928 4.356429 5.406928 3.831850 1.096983 19 H 4.913346 3.478882 4.312800 3.739981 3.095745 20 H 4.312800 3.973504 4.913346 4.423600 3.095745 21 H 3.943470 2.974620 3.943470 2.339945 1.102747 22 O 4.574801 2.947734 3.946884 2.610068 1.412354 23 O 3.946884 3.499853 4.574801 3.493143 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554630 0.000000 18 H 3.158305 3.158305 0.000000 19 H 1.094369 2.209933 3.708816 0.000000 20 H 2.209933 1.094369 3.708816 2.371086 0.000000 21 H 2.933422 2.933422 1.794863 3.879795 3.879795 22 O 1.428101 2.366296 2.051916 2.038872 3.096199 23 O 2.366296 1.428101 2.051916 3.096199 2.038872 21 22 23 21 H 0.000000 22 O 2.073998 0.000000 23 O 2.073998 2.289859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018641 -0.669761 -0.669540 2 6 0 2.018641 0.669761 -0.669540 3 6 0 0.797440 1.295714 -0.028383 4 6 0 0.797440 -1.295714 -0.028383 5 1 0 2.823897 -1.275752 -1.076540 6 1 0 2.823897 1.275752 -1.076540 7 1 0 0.821593 2.389286 -0.050951 8 1 0 0.821593 -2.389286 -0.050951 9 6 0 0.701533 -0.777305 1.433523 10 1 0 -0.207559 -1.176840 1.894675 11 1 0 1.548362 -1.168393 2.006160 12 6 0 0.701533 0.777305 1.433523 13 1 0 1.548362 1.168393 2.006160 14 1 0 -0.207560 1.176840 1.894675 15 6 0 -2.290289 0.000000 0.307768 16 6 0 -0.428306 0.777315 -0.825172 17 6 0 -0.428306 -0.777315 -0.825172 18 1 0 -3.358822 0.000000 0.059555 19 1 0 -0.402360 1.185543 -1.840219 20 1 0 -0.402360 -1.185543 -1.840219 21 1 0 -2.169579 0.000000 1.403889 22 8 0 -1.685589 1.144929 -0.256340 23 8 0 -1.685589 -1.144929 -0.256340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115076 1.1809868 1.0821747 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 676.8651705589 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exo\PRODUCT\exoPROD_optfreq_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000587 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879983 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069502 -0.000046304 0.000038263 2 6 -0.000069504 0.000046302 0.000038267 3 6 0.000071430 -0.000032910 -0.000026487 4 6 0.000071432 0.000032913 -0.000026483 5 1 -0.000000607 -0.000008739 -0.000004534 6 1 -0.000000607 0.000008741 -0.000004535 7 1 -0.000000205 -0.000013227 0.000003736 8 1 -0.000000206 0.000013225 0.000003735 9 6 0.000002795 0.000059362 0.000021774 10 1 0.000043184 -0.000008763 -0.000009873 11 1 -0.000010307 -0.000010742 0.000020283 12 6 0.000002794 -0.000059363 0.000021773 13 1 -0.000010306 0.000010743 0.000020283 14 1 0.000043186 0.000008763 -0.000009873 15 6 -0.000226904 0.000000005 0.000207406 16 6 -0.000052676 0.000088026 -0.000019507 17 6 -0.000052690 -0.000088028 -0.000019503 18 1 0.000093669 -0.000000002 -0.000026231 19 1 -0.000019462 -0.000013758 0.000027589 20 1 -0.000019460 0.000013758 0.000027588 21 1 0.000059609 -0.000000001 -0.000115821 22 8 0.000072166 0.000089168 -0.000083922 23 8 0.000072171 -0.000089168 -0.000083927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226904 RMS 0.000057783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109467 RMS 0.000024737 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.83D-06 DEPred=-3.88D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2847D-02 Trust test= 9.86D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01257 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05828 0.06550 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08772 0.08871 0.09289 0.10261 0.10340 Eigenvalues --- 0.11814 0.11993 0.12223 0.14566 0.15988 Eigenvalues --- 0.16320 0.19028 0.20654 0.23363 0.24198 Eigenvalues --- 0.25471 0.25786 0.27741 0.27808 0.28783 Eigenvalues --- 0.29798 0.32400 0.32905 0.32936 0.32941 Eigenvalues --- 0.33154 0.33158 0.33287 0.33355 0.33850 Eigenvalues --- 0.34713 0.35319 0.36081 0.36216 0.36704 Eigenvalues --- 0.37057 0.39335 0.51074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99934912D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01489 -0.01493 -0.00789 0.00792 Iteration 1 RMS(Cart)= 0.00021663 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R5 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R15 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R16 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R17 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R18 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R19 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R21 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R22 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R23 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A3 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A6 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A7 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A8 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A9 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A12 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89989 A13 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A14 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A15 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A18 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89989 A19 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A20 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A21 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A22 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A23 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A24 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A27 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A28 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A29 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A30 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A31 1.90873 0.00006 0.00027 0.00047 0.00074 1.90946 A32 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A33 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A34 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A35 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A36 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A39 1.98785 0.00001 0.00001 0.00011 0.00012 1.98796 A40 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A43 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A44 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A45 1.98785 0.00001 0.00001 0.00011 0.00012 1.98796 A46 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A47 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A48 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A49 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 A50 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D3 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D6 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D7 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D8 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D9 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D10 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D11 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D12 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D13 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D14 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D15 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D16 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D17 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D18 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D19 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D20 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D21 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D22 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D23 1.05258 0.00001 0.00003 -0.00002 0.00000 1.05258 D24 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10987 D25 -1.07838 -0.00001 -0.00003 -0.00007 -0.00010 -1.07848 D26 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D27 -1.17198 0.00001 -0.00009 0.00019 0.00011 -1.17187 D28 3.01929 0.00002 0.00002 0.00015 0.00017 3.01945 D29 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D30 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D31 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D32 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D33 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D34 0.99110 0.00002 0.00000 0.00012 0.00011 0.99122 D35 3.08730 0.00001 0.00008 0.00005 0.00013 3.08742 D36 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D37 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D38 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D39 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D40 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D41 1.07838 0.00001 0.00003 0.00007 0.00010 1.07848 D42 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10987 D43 -1.05258 -0.00001 -0.00003 0.00002 0.00000 -1.05258 D44 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D45 1.17198 -0.00001 0.00009 -0.00019 -0.00011 1.17187 D46 -3.01929 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D47 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D48 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D49 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D50 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D51 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D52 -0.99110 -0.00002 0.00000 -0.00012 -0.00011 -0.99122 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D55 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D56 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D57 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D62 -2.40324 0.00002 0.00021 -0.00039 -0.00018 -2.40342 D63 1.78129 -0.00004 -0.00004 -0.00082 -0.00086 1.78043 D64 -0.33347 0.00000 0.00006 -0.00049 -0.00043 -0.33390 D65 2.40324 -0.00002 -0.00021 0.00039 0.00018 2.40342 D66 -1.78129 0.00004 0.00004 0.00082 0.00086 -1.78043 D67 0.33347 0.00000 -0.00006 0.00049 0.00043 0.33390 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D70 2.14031 0.00001 0.00001 0.00009 0.00010 2.14042 D71 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02122 0.00001 0.00007 0.00010 0.00018 -2.02105 D74 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14042 D75 2.02122 -0.00001 -0.00007 -0.00010 -0.00018 2.02105 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89047 0.00001 -0.00003 0.00033 0.00030 -1.89016 D78 0.19967 0.00000 -0.00003 0.00029 0.00026 0.19992 D79 2.27791 0.00000 0.00001 0.00019 0.00020 2.27812 D80 1.89047 -0.00001 0.00003 -0.00033 -0.00030 1.89016 D81 -0.19967 0.00000 0.00003 -0.00029 -0.00026 -0.19992 D82 -2.27791 0.00000 -0.00001 -0.00019 -0.00020 -2.27812 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.340718D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5541 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,17) 1.5511 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5546 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,18) 1.097 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.1027 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4124 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5546 -DE/DX = 0.0001 ! ! R22 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4281 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.8866 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.6976 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4098 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.8866 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.6976 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.7394 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.065 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.3534 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.7443 -DE/DX = 0.0 ! ! A11 A(7,3,16) 109.9316 -DE/DX = 0.0 ! ! A12 A(12,3,16) 108.8422 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.7394 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.065 -DE/DX = 0.0 ! ! A15 A(1,4,17) 106.3534 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.7443 -DE/DX = 0.0 ! ! A17 A(8,4,17) 109.9316 -DE/DX = 0.0 ! ! A18 A(9,4,17) 108.8422 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.0098 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.9787 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.4864 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9576 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.4024 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9353 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.4864 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.9787 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.0098 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9353 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.4024 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9576 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.3619 -DE/DX = 0.0001 ! ! A32 A(18,15,22) 109.0669 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.0669 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.4961 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.4961 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3196 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5241 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.4536 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.8953 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9024 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9167 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.1151 -DE/DX = 0.0 ! ! A43 A(4,17,16) 109.5241 -DE/DX = 0.0 ! ! A44 A(4,17,20) 109.4536 -DE/DX = 0.0 ! ! A45 A(4,17,23) 113.8953 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9024 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9167 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.1151 -DE/DX = 0.0 ! ! A49 A(15,22,16) 109.1083 -DE/DX = 0.0 ! ! A50 A(15,23,17) 109.1083 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.1129 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.1129 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.5029 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.768 -DE/DX = 0.0 ! ! D7 D(2,1,4,17) 58.9591 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -1.3626 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 121.3665 -DE/DX = 0.0 ! ! D10 D(5,1,4,17) -121.9064 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.5029 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.768 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -58.9591 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 1.3626 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -121.3665 -DE/DX = 0.0 ! ! D16 D(6,2,3,16) 121.9064 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7941 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.7064 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.8891 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.733 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.2325 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.172 -DE/DX = 0.0 ! ! D23 D(16,3,12,9) 60.3082 -DE/DX = 0.0 ! ! D24 D(16,3,12,13) -178.1913 -DE/DX = 0.0 ! ! D25 D(16,3,12,14) -61.7867 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 55.8745 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -67.1494 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 172.9923 -DE/DX = 0.0 ! ! D29 D(7,3,16,17) 178.2124 -DE/DX = 0.0 ! ! D30 D(7,3,16,19) 55.1884 -DE/DX = 0.0 ! ! D31 D(7,3,16,22) -64.6698 -DE/DX = 0.0 ! ! D32 D(12,3,16,17) -60.3317 -DE/DX = 0.0 ! ! D33 D(12,3,16,19) 176.6443 -DE/DX = 0.0 ! ! D34 D(12,3,16,22) 56.7861 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.8891 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.7064 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7941 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.172 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.2325 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.733 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) 61.7867 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) 178.1913 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) -60.3082 -DE/DX = 0.0 ! ! D44 D(1,4,17,16) -55.8745 -DE/DX = 0.0 ! ! D45 D(1,4,17,20) 67.1494 -DE/DX = 0.0 ! ! D46 D(1,4,17,23) -172.9923 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) -178.2124 -DE/DX = 0.0 ! ! D48 D(8,4,17,20) -55.1884 -DE/DX = 0.0 ! ! D49 D(8,4,17,23) 64.6699 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) 60.3317 -DE/DX = 0.0 ! ! D51 D(9,4,17,20) -176.6443 -DE/DX = 0.0 ! ! D52 D(9,4,17,23) -56.7861 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.3136 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.6507 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.6507 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 119.0357 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.3136 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -119.0357 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -137.6957 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 102.0602 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -19.1065 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 137.6957 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -102.0602 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 19.1065 -DE/DX = 0.0 ! ! D68 D(3,16,17,4) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -121.5614 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) 122.631 -DE/DX = 0.0 ! ! D71 D(19,16,17,4) 121.5614 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -115.8076 -DE/DX = 0.0 ! ! D74 D(22,16,17,4) -122.631 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 115.8076 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) -108.3157 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 11.44 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 130.5149 -DE/DX = 0.0 ! ! D80 D(4,17,23,15) 108.3158 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -11.44 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -130.5149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013857 -0.669761 -0.665661 2 6 0 2.013857 0.669761 -0.665660 3 6 0 0.791931 1.295714 -0.025886 4 6 0 0.791931 -1.295714 -0.025887 5 1 0 2.819573 -1.275752 -1.071749 6 1 0 2.819573 1.275752 -1.071748 7 1 0 0.816109 2.389286 -0.048427 8 1 0 0.816109 -2.389286 -0.048428 9 6 0 0.694369 -0.777305 1.435910 10 1 0 -0.215245 -1.176840 1.896033 11 1 0 1.540549 -1.168394 2.009505 12 6 0 0.694369 0.777305 1.435910 13 1 0 1.540549 1.168393 2.009506 14 1 0 -0.215245 1.176839 1.896033 15 6 0 -2.296177 0.000000 0.306769 16 6 0 -0.432912 0.777315 -0.824062 17 6 0 -0.432912 -0.777315 -0.824063 18 1 0 -3.364428 0.000000 0.057346 19 1 0 -0.405818 1.185543 -1.839079 20 1 0 -0.405818 -1.185543 -1.839079 21 1 0 -2.176708 0.000000 1.403026 22 8 0 -1.690839 1.144929 -0.256654 23 8 0 -1.690839 -1.144929 -0.256654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401146 1.514672 0.000000 4 C 1.514672 2.401146 2.591427 0.000000 5 H 1.086881 2.144553 3.437673 2.281569 0.000000 6 H 2.144553 1.086881 2.281569 3.437673 2.551504 7 H 3.342656 2.184569 1.094072 3.685148 4.300414 8 H 2.184569 3.342656 3.685148 1.094072 2.510182 9 C 2.483790 2.872568 2.538459 1.554064 3.324649 10 H 3.433409 3.865372 3.289635 2.173087 4.245896 11 H 2.762095 3.280144 3.282540 2.172432 3.337897 12 C 2.872568 2.483790 1.554064 2.538459 3.875550 13 H 3.280144 2.762095 2.172432 3.282541 4.135684 14 H 3.865372 3.433409 2.173087 3.289635 4.902352 15 C 4.468847 4.468847 3.365404 3.365404 5.449656 16 C 2.847069 2.454249 1.551149 2.536686 3.854230 17 C 2.454249 2.847069 2.536686 1.551149 3.299765 18 H 5.467840 5.467840 4.354437 4.354437 6.414380 19 H 3.267092 2.738205 2.175869 3.298318 4.129154 20 H 2.738205 3.267092 3.298319 2.175869 3.316636 21 H 4.721109 4.721109 3.540266 3.540266 5.719692 22 O 4.145499 3.757372 2.498027 3.489146 5.183425 23 O 3.757372 4.145499 3.489146 2.498027 4.585336 6 7 8 9 10 6 H 0.000000 7 H 2.510182 0.000000 8 H 4.300414 4.778572 0.000000 9 C 3.875550 3.499340 2.194667 0.000000 10 H 4.902352 4.190689 2.512895 1.094869 0.000000 11 H 4.135683 4.173366 2.500096 1.094524 1.759477 12 C 3.324650 2.194667 3.499340 1.554610 2.204040 13 H 3.337897 2.500096 4.173366 2.197902 2.931861 14 H 4.245896 2.512895 4.190689 2.204040 2.353680 15 C 5.449656 3.939693 3.939693 3.289761 2.870713 16 C 3.299765 2.181769 3.491279 2.965650 3.356340 17 C 3.854230 3.491279 2.181769 2.525517 2.757883 18 H 6.414380 4.816302 4.816302 4.356429 3.831850 19 H 3.316636 2.479624 4.180783 3.973504 4.423600 20 H 4.129154 4.180783 2.479624 3.478882 3.739981 21 H 5.719692 4.095407 4.095407 2.974620 2.339945 22 O 4.585336 2.806523 4.338067 3.499853 3.493143 23 O 5.183425 4.338067 2.806523 2.947734 2.610068 11 12 13 14 15 11 H 0.000000 12 C 2.197902 0.000000 13 H 2.336787 1.094524 0.000000 14 H 2.931861 1.094869 1.759477 0.000000 15 C 4.357169 3.289761 4.357169 2.870713 0.000000 16 C 3.963513 2.525517 3.475140 2.757883 2.314035 17 C 3.475140 2.965650 3.963513 3.356340 2.314035 18 H 5.406928 4.356429 5.406928 3.831850 1.096983 19 H 4.913346 3.478882 4.312800 3.739981 3.095745 20 H 4.312800 3.973504 4.913346 4.423600 3.095745 21 H 3.943470 2.974620 3.943470 2.339945 1.102747 22 O 4.574801 2.947734 3.946884 2.610068 1.412354 23 O 3.946884 3.499853 4.574801 3.493143 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554630 0.000000 18 H 3.158305 3.158305 0.000000 19 H 1.094369 2.209933 3.708816 0.000000 20 H 2.209933 1.094369 3.708816 2.371086 0.000000 21 H 2.933422 2.933422 1.794863 3.879795 3.879795 22 O 1.428101 2.366296 2.051916 2.038872 3.096199 23 O 2.366296 1.428101 2.051916 3.096199 2.038872 21 22 23 21 H 0.000000 22 O 2.073998 0.000000 23 O 2.073998 2.289859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018641 -0.669761 -0.669540 2 6 0 2.018641 0.669761 -0.669540 3 6 0 0.797440 1.295714 -0.028383 4 6 0 0.797440 -1.295714 -0.028383 5 1 0 2.823897 -1.275752 -1.076540 6 1 0 2.823897 1.275752 -1.076540 7 1 0 0.821593 2.389286 -0.050951 8 1 0 0.821593 -2.389286 -0.050951 9 6 0 0.701533 -0.777305 1.433523 10 1 0 -0.207559 -1.176840 1.894675 11 1 0 1.548362 -1.168393 2.006160 12 6 0 0.701533 0.777305 1.433523 13 1 0 1.548362 1.168393 2.006160 14 1 0 -0.207560 1.176840 1.894675 15 6 0 -2.290289 0.000000 0.307768 16 6 0 -0.428306 0.777315 -0.825172 17 6 0 -0.428306 -0.777315 -0.825172 18 1 0 -3.358822 0.000000 0.059555 19 1 0 -0.402360 1.185543 -1.840219 20 1 0 -0.402360 -1.185543 -1.840219 21 1 0 -2.169579 0.000000 1.403889 22 8 0 -1.685589 1.144929 -0.256340 23 8 0 -1.685589 -1.144929 -0.256340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115076 1.1809868 1.0821747 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S 0.00101 -0.00046 0.00015 0.00059 0.00006 7 3PX -0.00059 0.00025 -0.00033 -0.00023 0.00018 8 3PY 0.00029 0.00006 0.00029 -0.00011 0.00053 9 3PZ 0.00019 -0.00004 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00003 16 2 C 1S 0.00002 0.00002 -0.00003 -0.00009 -0.00008 17 2S 0.00011 0.00009 -0.00009 -0.00022 -0.00022 18 2PX -0.00003 -0.00002 0.00002 0.00007 0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00002 -0.00004 20 2PZ 0.00001 0.00000 0.00002 -0.00002 -0.00011 21 3S -0.00101 -0.00046 0.00015 0.00059 -0.00006 22 3PX 0.00059 0.00025 -0.00033 -0.00023 -0.00018 23 3PY 0.00029 -0.00006 -0.00029 0.00011 0.00053 24 3PZ -0.00019 -0.00004 0.00014 0.00008 0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 -0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 -0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00004 0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S 0.00001 0.00004 0.00020 -0.00023 -0.00056 33 2PX -0.00003 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 36 3S 0.00048 0.00012 -0.00126 0.00329 0.00682 37 3PX 0.00015 0.00026 0.00031 -0.00184 -0.00257 38 3PY -0.00019 -0.00002 0.00080 -0.00067 -0.00225 39 3PZ 0.00003 -0.00026 -0.00064 -0.00045 -0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY 0.00002 0.00002 0.00003 -0.00012 -0.00023 42 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00002 -0.00003 -0.00003 0.00002 0.00006 44 4XZ -0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 -0.00001 46 4 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 47 2S -0.00001 0.00004 0.00020 -0.00023 0.00056 48 2PX 0.00003 -0.00005 0.00000 0.00008 0.00023 49 2PY -0.00001 0.00000 0.00004 -0.00006 0.00005 50 2PZ -0.00001 0.00001 0.00003 -0.00001 0.00025 51 3S -0.00048 0.00012 -0.00126 0.00329 -0.00682 52 3PX -0.00015 0.00026 0.00031 -0.00184 0.00257 53 3PY -0.00019 0.00002 -0.00080 0.00067 -0.00225 54 3PZ -0.00003 -0.00026 -0.00064 -0.00045 0.00021 55 4XX -0.00002 0.00000 0.00002 -0.00023 0.00014 56 4YY -0.00002 0.00002 0.00003 -0.00012 0.00023 57 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 58 4XY -0.00002 0.00003 0.00003 -0.00002 0.00006 59 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00006 60 4YZ -0.00001 0.00000 -0.00002 0.00003 -0.00001 61 5 H 1S 0.00002 0.00001 0.00004 0.00001 0.00001 62 2S 0.00017 -0.00004 0.00018 0.00000 0.00004 63 6 H 1S -0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S -0.00017 -0.00004 0.00018 0.00000 -0.00004 65 7 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 66 2S 0.00004 0.00001 -0.00026 0.00016 0.00019 67 8 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 68 2S -0.00004 0.00001 -0.00026 0.00016 -0.00019 69 9 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 70 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 71 2PX 0.00005 -0.00001 0.00010 0.00012 -0.00015 72 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 73 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00026 74 3S 0.00012 0.00038 0.00102 0.00002 -0.00081 75 3PX -0.00018 -0.00008 -0.00031 -0.00055 0.00164 76 3PY 0.00008 -0.00003 -0.00011 0.00016 -0.00106 77 3PZ -0.00022 -0.00005 -0.00051 -0.00019 0.00037 78 4XX -0.00003 -0.00002 -0.00008 -0.00006 0.00011 79 4YY -0.00001 -0.00002 -0.00006 -0.00010 0.00014 80 4ZZ -0.00001 -0.00002 0.00000 -0.00006 0.00016 81 4XY -0.00001 0.00000 0.00004 -0.00002 0.00008 82 4XZ -0.00003 0.00002 -0.00002 0.00005 -0.00005 83 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 84 10 H 1S -0.00007 0.00002 -0.00009 -0.00002 0.00019 85 2S 0.00009 -0.00017 -0.00016 -0.00039 0.00046 86 11 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00009 87 2S 0.00013 -0.00001 0.00017 0.00048 -0.00100 88 12 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 89 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 90 2PX -0.00005 -0.00001 0.00010 0.00012 0.00015 91 2PY 0.00000 0.00003 0.00004 0.00004 -0.00004 92 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00026 93 3S -0.00012 0.00038 0.00102 0.00002 0.00081 94 3PX 0.00018 -0.00008 -0.00031 -0.00055 -0.00164 95 3PY 0.00008 0.00003 0.00011 -0.00016 -0.00106 96 3PZ 0.00022 -0.00005 -0.00051 -0.00019 -0.00037 97 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 98 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 99 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 100 4XY -0.00001 0.00000 -0.00004 0.00002 0.00008 101 4XZ 0.00003 0.00002 -0.00002 0.00005 0.00005 102 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 103 13 H 1S -0.00003 -0.00002 0.00000 0.00003 0.00009 104 2S -0.00013 -0.00001 0.00017 0.00048 0.00100 105 14 H 1S 0.00007 0.00002 -0.00009 -0.00002 -0.00019 106 2S -0.00009 -0.00017 -0.00016 -0.00039 -0.00046 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 110 2PY 0.00043 0.00000 0.00000 0.00000 -0.00016 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S 0.00000 -0.00298 -0.01388 0.00267 0.00000 113 3PX 0.00000 -0.00054 -0.00080 0.00169 0.00000 114 3PY -0.00121 0.00000 0.00000 0.00000 -0.00002 115 3PZ 0.00000 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 -0.00001 120 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 -0.00004 122 16 C 1S 0.00001 0.00000 -0.00016 0.70221 0.70258 123 2S 0.00011 0.00018 -0.00039 0.03511 0.03656 124 2PX -0.00025 -0.00020 -0.00001 -0.00041 -0.00030 125 2PY 0.00009 0.00009 0.00015 -0.00009 0.00004 126 2PZ 0.00011 0.00008 -0.00001 0.00042 0.00051 127 3S -0.00168 -0.00125 0.00126 -0.01053 -0.02626 128 3PX 0.00128 0.00067 -0.00074 -0.00038 -0.00034 129 3PY -0.00024 -0.00038 -0.00050 -0.00064 0.00514 130 3PZ -0.00052 -0.00015 0.00090 -0.00151 -0.00480 131 4XX 0.00018 0.00012 0.00011 -0.00614 -0.00587 132 4YY 0.00010 0.00001 -0.00007 -0.00643 -0.00582 133 4ZZ 0.00004 0.00002 -0.00005 -0.00608 -0.00569 134 4XY -0.00006 -0.00007 0.00003 -0.00006 0.00001 135 4XZ -0.00006 -0.00005 -0.00014 -0.00009 -0.00006 136 4YZ 0.00002 0.00004 -0.00001 -0.00011 0.00003 137 17 C 1S -0.00001 0.00000 -0.00016 0.70222 -0.70258 138 2S -0.00011 0.00018 -0.00039 0.03511 -0.03656 139 2PX 0.00025 -0.00020 -0.00001 -0.00041 0.00030 140 2PY 0.00009 -0.00009 -0.00015 0.00009 0.00004 141 2PZ -0.00011 0.00008 -0.00001 0.00042 -0.00051 142 3S 0.00168 -0.00125 0.00126 -0.01053 0.02626 143 3PX -0.00128 0.00067 -0.00074 -0.00038 0.00034 144 3PY -0.00024 0.00038 0.00050 0.00064 0.00514 145 3PZ 0.00052 -0.00015 0.00090 -0.00151 0.00480 146 4XX -0.00018 0.00012 0.00011 -0.00614 0.00587 147 4YY -0.00010 0.00001 -0.00007 -0.00643 0.00582 148 4ZZ -0.00004 0.00002 -0.00005 -0.00608 0.00569 149 4XY -0.00006 0.00007 -0.00003 0.00006 0.00001 150 4XZ 0.00006 -0.00005 -0.00014 -0.00009 0.00006 151 4YZ 0.00002 -0.00004 0.00001 0.00011 0.00003 152 18 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 153 2S 0.00000 0.00012 0.00230 0.00035 0.00000 154 19 H 1S 0.00007 0.00008 0.00005 -0.00019 0.00015 155 2S -0.00002 0.00009 0.00025 0.00147 0.00095 156 20 H 1S -0.00007 0.00008 0.00005 -0.00019 -0.00015 157 2S 0.00002 0.00009 0.00025 0.00147 -0.00095 158 21 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 159 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 160 22 O 1S 0.70197 0.70192 -0.00008 -0.00007 -0.00019 161 2S 0.01814 0.01822 -0.00003 -0.00010 -0.00066 162 2PX 0.00023 0.00023 0.00010 -0.00009 -0.00006 163 2PY -0.00060 -0.00057 0.00002 -0.00001 0.00002 164 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S 0.00950 0.00934 0.00133 0.00109 0.00555 166 3PX 0.00033 0.00020 -0.00062 0.00055 0.00151 167 3PY -0.00023 -0.00038 0.00027 0.00042 -0.00060 168 3PZ -0.00006 -0.00009 0.00032 -0.00027 -0.00005 169 4XX -0.00586 -0.00583 -0.00018 -0.00036 -0.00054 170 4YY -0.00584 -0.00591 -0.00050 -0.00005 -0.00049 171 4ZZ -0.00584 -0.00582 0.00000 -0.00017 -0.00042 172 4XY -0.00001 0.00000 -0.00016 0.00008 0.00010 173 4XZ 0.00001 0.00004 0.00017 0.00022 0.00029 174 4YZ 0.00002 0.00002 0.00022 -0.00002 -0.00009 175 23 O 1S -0.70191 0.70197 -0.00008 -0.00007 0.00019 176 2S -0.01814 0.01822 -0.00003 -0.00010 0.00066 177 2PX -0.00023 0.00023 0.00010 -0.00009 0.00006 178 2PY -0.00060 0.00057 -0.00002 0.00001 0.00002 179 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 180 3S -0.00950 0.00935 0.00133 0.00109 -0.00555 181 3PX -0.00033 0.00020 -0.00062 0.00055 -0.00151 182 3PY -0.00023 0.00038 -0.00027 -0.00042 -0.00060 183 3PZ 0.00006 -0.00009 0.00032 -0.00027 0.00005 184 4XX 0.00586 -0.00583 -0.00018 -0.00036 0.00054 185 4YY 0.00584 -0.00591 -0.00050 -0.00005 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0.00009 0.00006 0.00000 0.00003 16 2 C 1S 0.01138 0.01267 0.70178 -0.70219 0.00162 17 2S 0.00022 0.00043 0.03482 -0.03587 -0.00022 18 2PX -0.00015 0.00003 -0.00027 0.00036 0.00008 19 2PY -0.00008 0.00001 0.00014 0.00026 0.00009 20 2PZ 0.00011 -0.00001 0.00012 -0.00017 -0.00008 21 3S 0.01248 0.00279 -0.00690 0.01865 0.00059 22 3PX -0.00641 -0.00131 0.00103 -0.00329 -0.00055 23 3PY -0.00241 0.00035 -0.00031 -0.00516 -0.00031 24 3PZ 0.00323 0.00066 -0.00048 0.00161 0.00035 25 4XX -0.00016 -0.00024 -0.00664 0.00634 -0.00014 26 4YY -0.00016 -0.00015 -0.00657 0.00611 -0.00010 27 4ZZ -0.00018 -0.00024 -0.00669 0.00643 -0.00006 28 4XY 0.00012 0.00016 0.00011 0.00000 -0.00006 29 4XZ -0.00003 0.00001 -0.00005 0.00008 -0.00007 30 4YZ -0.00006 -0.00009 -0.00006 0.00000 -0.00003 31 3 C 1S 0.70263 0.70208 -0.01275 0.01150 -0.00702 32 2S 0.03817 0.03555 -0.00056 0.00047 -0.00043 33 2PX -0.00002 0.00002 -0.00007 -0.00012 0.00001 34 2PY -0.00085 -0.00023 0.00000 -0.00001 -0.00001 35 2PZ 0.00013 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-0.009894 -0.057771 4.895964 0.330848 0.002830 17 C 0.000201 0.002526 -0.057771 0.330848 4.895964 0.002830 18 H -0.000002 0.000119 0.373223 0.002830 0.002830 0.617884 19 H -0.000159 0.000255 0.005694 0.375349 -0.036497 0.000248 20 H 0.000008 -0.000040 0.005694 -0.036497 0.375349 0.000248 21 H 0.000022 0.000190 0.352788 0.002012 0.002012 -0.073481 22 O 0.000158 0.009462 0.264208 0.227049 -0.032038 -0.033600 23 O -0.000019 -0.000389 0.264208 -0.032038 0.227049 -0.033600 19 20 21 22 23 1 C 0.001584 0.002431 -0.000110 0.000846 0.002474 2 C 0.002431 0.001584 -0.000110 0.002474 0.000846 3 C -0.063393 0.003266 0.002675 -0.045176 -0.001098 4 C 0.003266 -0.063393 0.002675 -0.001098 -0.045176 5 H 0.000010 0.000333 0.000000 0.000003 -0.000051 6 H 0.000333 0.000010 0.000000 -0.000051 0.000003 7 H -0.004994 -0.000168 0.000073 0.000839 -0.000074 8 H -0.000168 -0.004994 0.000073 -0.000074 0.000839 9 C 0.000110 0.006121 -0.001133 0.000883 -0.001633 10 H -0.000040 0.000255 0.000190 -0.000389 0.009462 11 H 0.000008 -0.000159 0.000022 -0.000019 0.000158 12 C 0.006121 0.000110 -0.001133 -0.001633 0.000883 13 H -0.000159 0.000008 0.000022 0.000158 -0.000019 14 H 0.000255 -0.000040 0.000190 0.009462 -0.000389 15 C 0.005694 0.005694 0.352788 0.264208 0.264208 16 C 0.375349 -0.036497 0.002012 0.227049 -0.032038 17 C -0.036497 0.375349 0.002012 -0.032038 0.227049 18 H 0.000248 0.000248 -0.073481 -0.033600 -0.033600 19 H 0.615008 -0.006017 -0.000608 -0.042461 0.002697 20 H -0.006017 0.615008 -0.000608 0.002697 -0.042461 21 H -0.000608 -0.000608 0.701783 -0.053406 -0.053406 22 O -0.042461 0.002697 -0.053406 8.257473 -0.048509 23 O 0.002697 -0.042461 -0.053406 -0.048509 8.257473 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148796 4 C -0.148796 5 H 0.130735 6 H 0.130735 7 H 0.129801 8 H 0.129801 9 C -0.280859 10 H 0.150711 11 H 0.141596 12 C -0.280859 13 H 0.141596 14 H 0.150711 15 C 0.206313 16 C 0.126687 17 C 0.126687 18 H 0.143712 19 H 0.141226 20 H 0.141226 21 H 0.119481 22 O -0.507638 23 O -0.507638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018996 4 C -0.018996 9 C 0.011448 12 C 0.011448 15 C 0.469505 16 C 0.267913 17 C 0.267913 22 O -0.507638 23 O -0.507638 Electronic spatial extent (au): = 1323.8353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0226 YYY= 0.0000 ZZZ= -2.8513 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5952 XZZ= -5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6954 YYYY= -446.1379 ZZZZ= -383.2133 XXXY= 0.0000 XXXZ= -18.3472 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7475 ZZZY= 0.0000 XXYY= -234.1625 XXZZ= -209.6009 YYZZ= -135.8001 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768651705589D+02 E-N=-2.518922551547D+03 KE= 4.960157404110D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082179 2.272903 13 O -0.991856 2.736009 14 O -0.862673 1.369832 15 O -0.752367 1.586280 16 O -0.749561 1.504885 17 O -0.741182 1.507967 18 O -0.641570 1.710404 19 O -0.618470 1.581056 20 O -0.592237 1.505139 21 O -0.587799 1.480914 22 O -0.527941 1.019405 23 O -0.509547 1.090733 24 O -0.497701 1.537375 25 O -0.485262 1.473043 26 O -0.448348 1.147947 27 O -0.437962 1.530532 28 O -0.433313 1.390915 29 O -0.405296 1.380797 30 O -0.405045 1.341062 31 O -0.394954 1.177190 32 O -0.386049 1.201116 33 O -0.376009 1.489380 34 O -0.351925 1.595999 35 O -0.335971 2.232262 36 O -0.323676 1.652767 37 O -0.307108 1.458559 38 O -0.299961 1.564032 39 O -0.262197 2.081986 40 O -0.261262 1.597140 41 O -0.237735 1.751462 42 V 0.012001 1.420131 43 V 0.081308 0.928637 44 V 0.101525 1.057249 45 V 0.109084 0.991359 46 V 0.130886 1.874984 47 V 0.135916 1.155915 48 V 0.140622 1.546434 49 V 0.144994 1.066038 50 V 0.154700 1.194917 51 V 0.171914 1.351369 52 V 0.173280 1.563192 53 V 0.176101 1.276554 54 V 0.202035 1.723157 55 V 0.205303 1.205817 56 V 0.210666 1.601293 57 V 0.220244 1.666726 58 V 0.223653 1.690864 59 V 0.227627 1.186318 60 V 0.239906 1.564315 61 V 0.246746 1.897537 62 V 0.255220 1.660894 63 V 0.280589 1.671458 64 V 0.317094 2.495826 65 V 0.345307 1.893878 66 V 0.398420 2.188086 67 V 0.422389 2.115019 68 V 0.487673 1.683413 69 V 0.500291 1.874999 70 V 0.516242 1.797107 71 V 0.538631 1.935801 72 V 0.552039 2.649887 73 V 0.555047 2.022786 74 V 0.564200 2.301573 75 V 0.595793 2.315347 76 V 0.595977 2.435886 77 V 0.611269 2.342552 78 V 0.622505 2.207555 79 V 0.635243 2.521464 80 V 0.640668 2.283231 81 V 0.667164 2.358621 82 V 0.675206 2.460646 83 V 0.678649 2.701698 84 V 0.710877 2.371464 85 V 0.711421 2.257605 86 V 0.768238 2.206868 87 V 0.784684 2.153916 88 V 0.807885 2.693041 89 V 0.810953 2.249216 90 V 0.825024 2.395180 91 V 0.831578 2.609370 92 V 0.845348 2.784460 93 V 0.848273 2.792951 94 V 0.852547 2.492526 95 V 0.864612 2.688593 96 V 0.867536 2.607173 97 V 0.880279 2.586384 98 V 0.899000 2.533279 99 V 0.916036 2.689564 100 V 0.920731 2.403183 101 V 0.933711 2.518245 102 V 0.940892 2.862097 103 V 0.948589 2.797676 104 V 0.963654 2.540157 105 V 1.026825 2.599960 106 V 1.032055 2.802268 107 V 1.087934 2.312708 108 V 1.106549 2.872555 109 V 1.112244 3.112502 110 V 1.160050 2.386136 111 V 1.174789 2.557227 112 V 1.198246 2.562493 113 V 1.213517 2.288455 114 V 1.256047 2.482531 115 V 1.304689 2.609026 116 V 1.330205 2.550720 117 V 1.373060 2.938919 118 V 1.392207 2.868370 119 V 1.485232 2.626408 120 V 1.488909 2.678651 121 V 1.532442 2.725632 122 V 1.583314 2.743486 123 V 1.608997 2.758675 124 V 1.626634 2.900384 125 V 1.638738 2.834855 126 V 1.671435 2.897497 127 V 1.699201 2.985527 128 V 1.712286 3.009310 129 V 1.743288 2.988671 130 V 1.766138 3.038798 131 V 1.771459 3.106104 132 V 1.781175 3.047474 133 V 1.835458 3.347840 134 V 1.837235 3.057168 135 V 1.871272 3.326235 136 V 1.905989 3.274546 137 V 1.925466 3.387341 138 V 1.932741 3.290482 139 V 1.997072 3.524947 140 V 2.011354 3.877198 141 V 2.014800 3.693324 142 V 2.021785 3.390629 143 V 2.051473 3.637614 144 V 2.056798 3.502494 145 V 2.072632 3.515843 146 V 2.096437 3.527797 147 V 2.124976 3.542162 148 V 2.129598 3.629531 149 V 2.187380 3.452639 150 V 2.210559 3.741691 151 V 2.216161 3.874032 152 V 2.244085 3.805917 153 V 2.263054 3.674987 154 V 2.310616 3.759564 155 V 2.366546 3.767896 156 V 2.373210 3.814508 157 V 2.391231 3.785361 158 V 2.412331 3.733802 159 V 2.441142 4.009338 160 V 2.463028 3.895649 161 V 2.468384 3.929048 162 V 2.488338 3.944725 163 V 2.544567 3.988165 164 V 2.572864 4.036115 165 V 2.623857 4.313203 166 V 2.669987 4.162914 167 V 2.676456 4.200245 168 V 2.695470 4.183638 169 V 2.706656 4.236207 170 V 2.726970 4.238459 171 V 2.777135 4.474579 172 V 2.821738 4.340471 173 V 2.825681 4.374270 174 V 2.868957 4.647964 175 V 2.898676 4.626143 176 V 2.926775 4.663695 177 V 2.990721 4.591561 178 V 3.155950 5.126534 179 V 4.018662 10.853943 180 V 4.174555 10.154309 181 V 4.213960 10.609865 182 V 4.268066 10.215058 183 V 4.274133 10.388647 184 V 4.414559 10.638123 185 V 4.428031 10.558981 186 V 4.560062 10.554824 187 V 4.564671 10.637060 188 V 4.712799 11.132481 189 V 5.031562 12.107940 Total kinetic energy from orbitals= 4.960157404110D+02 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RB3LYP|6-31G(d)|C9H12O2|CH3114|08- Mar-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine gfprint pop=full||exoPROD_optfreq_min_b3lyp||0,1|C,2 .0138567715,-0.6697608304,-0.6656605915|C,2.0138567156,0.6697612548,-0 .6656602921|C,0.7919309839,1.2957135571,-0.0258860719|C,0.791931099,-1 .2957135271,-0.0258866517|H,2.8195726629,-1.2757517812,-1.0717490078|H ,2.819572566,1.2757524446,-1.071748427|H,0.8161087456,2.389286239,-0.0 484268379|H,0.8161089702,-2.3892861932,-0.0484278864|C,0.694368644,-0. 7773051878,1.4359098864|H,-0.2152450033,-1.1768403366,1.8960328045|H,1 .5405488078,-1.1683937893,2.0095054038|C,0.6943685473,0.7773045678,1.4 35910233|H,1.5405486315,1.1683930179,2.0095059677|H,-0.2152451764,1.17 68393995,1.8960332777|C,-2.2961773948,-0.0000001773,0.3067692849|C,-0. 432912297,0.7773152689,-0.824062183|C,-0.4329122257,-0.7773150011,-0.8 240625126|H,-3.3644284767,-0.0000001548,0.0573464484|H,-0.4058179129,1 .1855434471,-1.839078843|H,-0.4058178741,-1.1855427515,-1.8390793434|H ,-2.1767077516,-0.000000365,1.4030260547|O,-1.6908390711,1.144929309,- 0.2566536485|O,-1.6908389617,-1.1449293884,-0.2566540641||Version=EM64 W-G09RevD.01|State=1-A|HF=-500.58488|RMSD=8.133e-009|RMSF=5.778e-005|D ipole=0.5490616,0.,0.0427266|Quadrupole=0.3168315,-1.3378086,1.0209771 ,0.0000005,-1.6735716,-0.0000004|PG=C01 [X(C9H12O2)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 6 minutes 13.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 17:10:59 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exo\PRODUCT\exoPROD_optfreq_min_b3lyp.chk" ------------------------- exoPROD_optfreq_min_b3lyp ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138567715,-0.6697608304,-0.6656605915 C,0,2.0138567156,0.6697612548,-0.6656602921 C,0,0.7919309839,1.2957135571,-0.0258860719 C,0,0.791931099,-1.2957135271,-0.0258866517 H,0,2.8195726629,-1.2757517812,-1.0717490078 H,0,2.819572566,1.2757524446,-1.071748427 H,0,0.8161087456,2.389286239,-0.0484268379 H,0,0.8161089702,-2.3892861932,-0.0484278864 C,0,0.694368644,-0.7773051878,1.4359098864 H,0,-0.2152450033,-1.1768403366,1.8960328045 H,0,1.5405488078,-1.1683937893,2.0095054038 C,0,0.6943685473,0.7773045678,1.435910233 H,0,1.5405486315,1.1683930179,2.0095059677 H,0,-0.2152451764,1.1768393995,1.8960332777 C,0,-2.2961773948,-0.0000001773,0.3067692849 C,0,-0.432912297,0.7773152689,-0.824062183 C,0,-0.4329122257,-0.7773150011,-0.8240625126 H,0,-3.3644284767,-0.0000001548,0.0573464484 H,0,-0.4058179129,1.1855434471,-1.839078843 H,0,-0.4058178741,-1.1855427515,-1.8390793434 H,0,-2.1767077516,-0.000000365,1.4030260547 O,0,-1.6908390711,1.144929309,-0.2566536485 O,0,-1.6908389617,-1.1449293884,-0.2566540641 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.097 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1027 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.8866 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.6976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4098 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.8866 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.6976 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.7394 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 108.065 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 106.3534 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 110.7443 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 109.9316 calculate D2E/DX2 analytically ! ! A12 A(12,3,16) 108.8422 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.7394 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 108.065 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 106.3534 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 110.7443 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 109.9316 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 108.8422 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.0098 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.9787 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.4864 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9576 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.4024 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9353 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.9787 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.0098 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9353 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 111.4024 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.9576 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.3619 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.0669 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.0669 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.4961 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.4961 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3196 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.4536 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 113.8953 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9024 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.9167 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.1151 calculate D2E/DX2 analytically ! ! A43 A(4,17,16) 109.5241 calculate D2E/DX2 analytically ! ! A44 A(4,17,20) 109.4536 calculate D2E/DX2 analytically ! ! A45 A(4,17,23) 113.8953 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9024 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9167 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.1151 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 109.1083 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 109.1083 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 179.1129 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.1129 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.5029 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -57.768 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) 58.9591 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -1.3626 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 121.3665 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,17) -121.9064 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.5029 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.768 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -58.9591 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 1.3626 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -121.3665 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,16) 121.9064 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.7941 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.7064 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -176.8891 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -178.733 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -57.2325 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 59.172 calculate D2E/DX2 analytically ! ! D23 D(16,3,12,9) 60.3082 calculate D2E/DX2 analytically ! ! D24 D(16,3,12,13) -178.1913 calculate D2E/DX2 analytically ! ! D25 D(16,3,12,14) -61.7867 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 55.8745 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -67.1494 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 172.9923 calculate D2E/DX2 analytically ! ! D29 D(7,3,16,17) 178.2124 calculate D2E/DX2 analytically ! ! D30 D(7,3,16,19) 55.1884 calculate D2E/DX2 analytically ! ! D31 D(7,3,16,22) -64.6698 calculate D2E/DX2 analytically ! ! D32 D(12,3,16,17) -60.3317 calculate D2E/DX2 analytically ! ! D33 D(12,3,16,19) 176.6443 calculate D2E/DX2 analytically ! ! D34 D(12,3,16,22) 56.7861 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 176.8891 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.7064 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 54.7941 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -59.172 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 57.2325 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 178.733 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) 61.7867 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) 178.1913 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) -60.3082 calculate D2E/DX2 analytically ! ! D44 D(1,4,17,16) -55.8745 calculate D2E/DX2 analytically ! ! D45 D(1,4,17,20) 67.1494 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,23) -172.9923 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) -178.2124 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,20) -55.1884 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,23) 64.6699 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) 60.3317 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,20) -176.6443 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,23) -56.7861 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.3136 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.6507 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.6507 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 119.0357 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.3136 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -119.0357 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -137.6957 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 102.0602 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -19.1065 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 137.6957 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -102.0602 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 19.1065 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,4) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -121.5614 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,23) 122.631 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,4) 121.5614 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -115.8076 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,4) -122.631 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 115.8076 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0 calculate D2E/DX2 analytically ! ! D77 D(3,16,22,15) -108.3157 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 11.44 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 130.5149 calculate D2E/DX2 analytically ! ! D80 D(4,17,23,15) 108.3158 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -11.44 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -130.5149 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013857 -0.669761 -0.665661 2 6 0 2.013857 0.669761 -0.665660 3 6 0 0.791931 1.295714 -0.025886 4 6 0 0.791931 -1.295714 -0.025887 5 1 0 2.819573 -1.275752 -1.071749 6 1 0 2.819573 1.275752 -1.071748 7 1 0 0.816109 2.389286 -0.048427 8 1 0 0.816109 -2.389286 -0.048428 9 6 0 0.694369 -0.777305 1.435910 10 1 0 -0.215245 -1.176840 1.896033 11 1 0 1.540549 -1.168394 2.009505 12 6 0 0.694369 0.777305 1.435910 13 1 0 1.540549 1.168393 2.009506 14 1 0 -0.215245 1.176839 1.896033 15 6 0 -2.296177 0.000000 0.306769 16 6 0 -0.432912 0.777315 -0.824062 17 6 0 -0.432912 -0.777315 -0.824063 18 1 0 -3.364428 0.000000 0.057346 19 1 0 -0.405818 1.185543 -1.839079 20 1 0 -0.405818 -1.185543 -1.839079 21 1 0 -2.176708 0.000000 1.403026 22 8 0 -1.690839 1.144929 -0.256654 23 8 0 -1.690839 -1.144929 -0.256654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401146 1.514672 0.000000 4 C 1.514672 2.401146 2.591427 0.000000 5 H 1.086881 2.144553 3.437673 2.281569 0.000000 6 H 2.144553 1.086881 2.281569 3.437673 2.551504 7 H 3.342656 2.184569 1.094072 3.685148 4.300414 8 H 2.184569 3.342656 3.685148 1.094072 2.510182 9 C 2.483790 2.872568 2.538459 1.554064 3.324649 10 H 3.433409 3.865372 3.289635 2.173087 4.245896 11 H 2.762095 3.280144 3.282540 2.172432 3.337897 12 C 2.872568 2.483790 1.554064 2.538459 3.875550 13 H 3.280144 2.762095 2.172432 3.282541 4.135684 14 H 3.865372 3.433409 2.173087 3.289635 4.902352 15 C 4.468847 4.468847 3.365404 3.365404 5.449656 16 C 2.847069 2.454249 1.551149 2.536686 3.854230 17 C 2.454249 2.847069 2.536686 1.551149 3.299765 18 H 5.467840 5.467840 4.354437 4.354437 6.414380 19 H 3.267092 2.738205 2.175869 3.298318 4.129154 20 H 2.738205 3.267092 3.298319 2.175869 3.316636 21 H 4.721109 4.721109 3.540266 3.540266 5.719692 22 O 4.145499 3.757372 2.498027 3.489146 5.183425 23 O 3.757372 4.145499 3.489146 2.498027 4.585336 6 7 8 9 10 6 H 0.000000 7 H 2.510182 0.000000 8 H 4.300414 4.778572 0.000000 9 C 3.875550 3.499340 2.194667 0.000000 10 H 4.902352 4.190689 2.512895 1.094869 0.000000 11 H 4.135683 4.173366 2.500096 1.094524 1.759477 12 C 3.324650 2.194667 3.499340 1.554610 2.204040 13 H 3.337897 2.500096 4.173366 2.197902 2.931861 14 H 4.245896 2.512895 4.190689 2.204040 2.353680 15 C 5.449656 3.939693 3.939693 3.289761 2.870713 16 C 3.299765 2.181769 3.491279 2.965650 3.356340 17 C 3.854230 3.491279 2.181769 2.525517 2.757883 18 H 6.414380 4.816302 4.816302 4.356429 3.831850 19 H 3.316636 2.479624 4.180783 3.973504 4.423600 20 H 4.129154 4.180783 2.479624 3.478882 3.739981 21 H 5.719692 4.095407 4.095407 2.974620 2.339945 22 O 4.585336 2.806523 4.338067 3.499853 3.493143 23 O 5.183425 4.338067 2.806523 2.947734 2.610068 11 12 13 14 15 11 H 0.000000 12 C 2.197902 0.000000 13 H 2.336787 1.094524 0.000000 14 H 2.931861 1.094869 1.759477 0.000000 15 C 4.357169 3.289761 4.357169 2.870713 0.000000 16 C 3.963513 2.525517 3.475140 2.757883 2.314035 17 C 3.475140 2.965650 3.963513 3.356340 2.314035 18 H 5.406928 4.356429 5.406928 3.831850 1.096983 19 H 4.913346 3.478882 4.312800 3.739981 3.095745 20 H 4.312800 3.973504 4.913346 4.423600 3.095745 21 H 3.943470 2.974620 3.943470 2.339945 1.102747 22 O 4.574801 2.947734 3.946884 2.610068 1.412354 23 O 3.946884 3.499853 4.574801 3.493143 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554630 0.000000 18 H 3.158305 3.158305 0.000000 19 H 1.094369 2.209933 3.708816 0.000000 20 H 2.209933 1.094369 3.708816 2.371086 0.000000 21 H 2.933422 2.933422 1.794863 3.879795 3.879795 22 O 1.428101 2.366296 2.051916 2.038872 3.096199 23 O 2.366296 1.428101 2.051916 3.096199 2.038872 21 22 23 21 H 0.000000 22 O 2.073998 0.000000 23 O 2.073998 2.289859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018641 -0.669761 -0.669540 2 6 0 2.018641 0.669761 -0.669540 3 6 0 0.797440 1.295714 -0.028383 4 6 0 0.797440 -1.295714 -0.028383 5 1 0 2.823897 -1.275752 -1.076540 6 1 0 2.823897 1.275752 -1.076540 7 1 0 0.821593 2.389286 -0.050951 8 1 0 0.821593 -2.389286 -0.050951 9 6 0 0.701533 -0.777305 1.433523 10 1 0 -0.207559 -1.176840 1.894675 11 1 0 1.548362 -1.168393 2.006160 12 6 0 0.701533 0.777305 1.433523 13 1 0 1.548362 1.168393 2.006160 14 1 0 -0.207560 1.176840 1.894675 15 6 0 -2.290289 0.000000 0.307768 16 6 0 -0.428306 0.777315 -0.825172 17 6 0 -0.428306 -0.777315 -0.825172 18 1 0 -3.358822 0.000000 0.059555 19 1 0 -0.402360 1.185543 -1.840219 20 1 0 -0.402360 -1.185543 -1.840219 21 1 0 -2.169579 0.000000 1.403889 22 8 0 -1.685589 1.144929 -0.256340 23 8 0 -1.685589 -1.144929 -0.256340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115076 1.1809868 1.0821747 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814678907382 -1.265664874333 -1.265246997577 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 3.814678907382 -1.265664874333 -1.265246997577 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 3.814678907382 -1.265664874333 -1.265246997577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814678907382 -1.265664874333 -1.265246997577 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.814678892832 1.265665015768 -1.265246907613 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 3.814678892832 1.265665015768 -1.265246907613 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 3.814678892832 1.265665015768 -1.265246907613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.814678892832 1.265665015768 -1.265246907613 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506943964998 2.448543749596 -0.053636025739 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 1.506943964998 2.448543749596 -0.053636025739 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 1.506943964998 2.448543749596 -0.053636025739 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506943964998 2.448543749596 -0.053636025739 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.506944006340 -2.448543732818 -0.053636200678 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 1.506944006340 -2.448543732818 -0.053636200678 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 1.506944006340 -2.448543732818 -0.053636200678 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.506944006340 -2.448543732818 -0.053636200678 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.336391604667 -2.410822009291 -2.034365686353 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 5.336391604667 -2.410822009291 -2.034365686353 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.336391595238 2.410822204268 -2.034365495381 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 5.336391595238 2.410822204268 -2.034365495381 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.552585140885 4.515096615189 -0.096283980211 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.552585140885 4.515096615189 -0.096283980211 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.552585240366 -4.515096587943 -0.096284263910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.552585240366 -4.515096587943 -0.096284263910 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.325704761076 -1.468893420645 2.708965659716 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 26 SP 3 bf 70 - 73 1.325704761076 -1.468893420645 2.708965659716 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 27 SP 1 bf 74 - 77 1.325704761076 -1.468893420645 2.708965659716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.325704761076 -1.468893420645 2.708965659716 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.392230597928 -2.223905206937 3.580417297715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.392230597928 -2.223905206937 3.580417297715 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.925979454415 -2.207943624855 3.791093482958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.925979454415 -2.207943624855 3.791093482958 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.325704684166 1.468893261048 2.708965762470 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.325704684166 1.468893261048 2.708965762470 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.325704684166 1.468893261048 2.708965762470 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.325704684166 1.468893261048 2.708965762470 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.925979280415 2.207943471695 3.791093718479 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.925979280415 2.207943471695 3.791093718479 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.392230765063 2.223904898774 3.580417356069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.392230765063 2.223904898774 3.580417356069 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.328019906655 -0.000000026893 0.581597311829 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.328019906655 -0.000000026893 0.581597311829 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.328019906655 -0.000000026893 0.581597311829 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.328019906655 -0.000000026893 0.581597311829 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.809380318699 1.468912756858 -1.559349074100 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.809380318699 1.468912756858 -1.559349074100 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.809380318699 1.468912756858 -1.559349074100 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.809380318699 1.468912756858 -1.559349074100 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.809380289727 -1.468912691432 -1.559349144702 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.809380289727 -1.468912691432 -1.559349144702 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.809380289727 -1.468912691432 -1.559349144702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.809380289727 -1.468912691432 -1.559349144702 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.347254138405 0.000000000000 0.112541852756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.347254138405 0.000000000000 0.112541852756 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.760350575836 2.240351850933 -3.477509455549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.760350575836 2.240351850933 -3.477509455549 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.760350663699 -2.240351702000 -3.477509558731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.760350663699 -2.240351702000 -3.477509558731 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.099910146465 0.000000000000 2.652965493853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.099910146465 0.000000000000 2.652965493853 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.185302127993 2.163602902279 -0.484412330508 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.185302127993 2.163602902279 -0.484412330508 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.185302127993 2.163602902279 -0.484412330508 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.185302127993 2.163602902279 -0.484412330508 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.185302076866 -2.163602918780 -0.484412302408 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.185302076866 -2.163602918780 -0.484412302408 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.185302076866 -2.163602918780 -0.484412302408 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.185302076866 -2.163602918780 -0.484412302408 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8651705589 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exo\PRODUCT\exoPROD_optfreq_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879983 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-13 5.68D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S 0.00101 -0.00046 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0.48929 182 3PY 0.56353 183 3PZ 0.62281 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978397 0.654522 -0.051474 0.345816 0.366283 -0.047069 2 C 0.654522 4.978397 0.345816 -0.051474 -0.047069 0.366283 3 C -0.051474 0.345816 5.070550 0.009581 0.005506 -0.041981 4 C 0.345816 -0.051474 0.009581 5.070550 -0.041981 0.005506 5 H 0.366283 -0.047069 0.005506 -0.041981 0.592960 -0.006582 6 H -0.047069 0.366283 -0.041981 0.005506 -0.006582 0.592960 7 H 0.006776 -0.035311 0.370090 -0.000011 -0.000131 -0.005881 8 H -0.035311 0.006776 -0.000011 0.370090 -0.005881 -0.000131 9 C -0.025714 -0.033367 -0.039856 0.345633 0.003483 -0.000176 10 H 0.005132 0.000880 0.001503 -0.033509 -0.000181 0.000019 11 H -0.004798 0.002125 0.001613 -0.030500 0.000493 -0.000003 12 C -0.033367 -0.025714 0.345633 -0.039856 -0.000176 0.003483 13 H 0.002125 -0.004798 -0.030500 0.001613 -0.000003 0.000493 14 H 0.000880 0.005132 -0.033509 0.001503 0.000019 -0.000181 15 C -0.000127 -0.000127 0.001076 0.001076 0.000001 0.000001 16 C -0.017402 -0.033692 0.347115 -0.048202 0.000008 0.002220 17 C -0.033692 -0.017402 -0.048202 0.347115 0.002220 0.000008 18 H 0.000015 0.000015 -0.000426 -0.000426 0.000000 0.000000 19 H 0.001584 0.002431 -0.063393 0.003266 0.000010 0.000333 20 H 0.002431 0.001584 0.003266 -0.063393 0.000333 0.000010 21 H -0.000110 -0.000110 0.002675 0.002675 0.000000 0.000000 22 O 0.000846 0.002474 -0.045176 -0.001098 0.000003 -0.000051 23 O 0.002474 0.000846 -0.001098 -0.045176 -0.000051 0.000003 7 8 9 10 11 12 1 C 0.006776 -0.035311 -0.025714 0.005132 -0.004798 -0.033367 2 C -0.035311 0.006776 -0.033367 0.000880 0.002125 -0.025714 3 C 0.370090 -0.000011 -0.039856 0.001503 0.001613 0.345633 4 C -0.000011 0.370090 0.345633 -0.033509 -0.030500 -0.039856 5 H -0.000131 -0.005881 0.003483 -0.000181 0.000493 -0.000176 6 H -0.005881 -0.000131 -0.000176 0.000019 -0.000003 0.003483 7 H 0.610101 0.000000 0.005162 -0.000134 -0.000145 -0.040577 8 H 0.000000 0.610101 -0.040577 -0.001201 -0.002393 0.005162 9 C 0.005162 -0.040577 5.086299 0.362107 0.368588 0.357692 10 H -0.000134 -0.001201 0.362107 0.587263 -0.035696 -0.032809 11 H -0.000145 -0.002393 0.368588 -0.035696 0.591210 -0.030335 12 C -0.040577 0.005162 0.357692 -0.032809 -0.030335 5.086299 13 H -0.002393 -0.000145 -0.030335 0.004162 -0.010652 0.368588 14 H -0.001201 -0.000134 -0.032809 -0.009996 0.004162 0.362107 15 C -0.000360 -0.000360 0.000601 -0.000480 0.000015 0.000601 16 C -0.036973 0.005517 -0.024581 0.002526 0.000201 -0.025786 17 C 0.005517 -0.036973 -0.025786 -0.009894 0.004510 -0.024581 18 H -0.000002 -0.000002 0.000148 0.000119 -0.000002 0.000148 19 H -0.004994 -0.000168 0.000110 -0.000040 0.000008 0.006121 20 H -0.000168 -0.004994 0.006121 0.000255 -0.000159 0.000110 21 H 0.000073 0.000073 -0.001133 0.000190 0.000022 -0.001133 22 O 0.000839 -0.000074 0.000883 -0.000389 -0.000019 -0.001633 23 O -0.000074 0.000839 -0.001633 0.009462 0.000158 0.000883 13 14 15 16 17 18 1 C 0.002125 0.000880 -0.000127 -0.017402 -0.033692 0.000015 2 C -0.004798 0.005132 -0.000127 -0.033692 -0.017402 0.000015 3 C -0.030500 -0.033509 0.001076 0.347115 -0.048202 -0.000426 4 C 0.001613 0.001503 0.001076 -0.048202 0.347115 -0.000426 5 H -0.000003 0.000019 0.000001 0.000008 0.002220 0.000000 6 H 0.000493 -0.000181 0.000001 0.002220 0.000008 0.000000 7 H -0.002393 -0.001201 -0.000360 -0.036973 0.005517 -0.000002 8 H -0.000145 -0.000134 -0.000360 0.005517 -0.036973 -0.000002 9 C -0.030335 -0.032809 0.000601 -0.024581 -0.025786 0.000148 10 H 0.004162 -0.009996 -0.000480 0.002526 -0.009894 0.000119 11 H -0.010652 0.004162 0.000015 0.000201 0.004510 -0.000002 12 C 0.368588 0.362107 0.000601 -0.025786 -0.024581 0.000148 13 H 0.591210 -0.035696 0.000015 0.004510 0.000201 -0.000002 14 H -0.035696 0.587263 -0.000480 -0.009894 0.002526 0.000119 15 C 0.000015 -0.000480 4.641962 -0.057771 -0.057771 0.373223 16 C 0.004510 -0.009894 -0.057771 4.895963 0.330848 0.002830 17 C 0.000201 0.002526 -0.057771 0.330848 4.895963 0.002830 18 H -0.000002 0.000119 0.373223 0.002830 0.002830 0.617884 19 H -0.000159 0.000255 0.005694 0.375349 -0.036497 0.000248 20 H 0.000008 -0.000040 0.005694 -0.036497 0.375349 0.000248 21 H 0.000022 0.000190 0.352788 0.002012 0.002012 -0.073481 22 O 0.000158 0.009462 0.264208 0.227049 -0.032038 -0.033600 23 O -0.000019 -0.000389 0.264208 -0.032038 0.227049 -0.033600 19 20 21 22 23 1 C 0.001584 0.002431 -0.000110 0.000846 0.002474 2 C 0.002431 0.001584 -0.000110 0.002474 0.000846 3 C -0.063393 0.003266 0.002675 -0.045176 -0.001098 4 C 0.003266 -0.063393 0.002675 -0.001098 -0.045176 5 H 0.000010 0.000333 0.000000 0.000003 -0.000051 6 H 0.000333 0.000010 0.000000 -0.000051 0.000003 7 H -0.004994 -0.000168 0.000073 0.000839 -0.000074 8 H -0.000168 -0.004994 0.000073 -0.000074 0.000839 9 C 0.000110 0.006121 -0.001133 0.000883 -0.001633 10 H -0.000040 0.000255 0.000190 -0.000389 0.009462 11 H 0.000008 -0.000159 0.000022 -0.000019 0.000158 12 C 0.006121 0.000110 -0.001133 -0.001633 0.000883 13 H -0.000159 0.000008 0.000022 0.000158 -0.000019 14 H 0.000255 -0.000040 0.000190 0.009462 -0.000389 15 C 0.005694 0.005694 0.352788 0.264208 0.264208 16 C 0.375349 -0.036497 0.002012 0.227049 -0.032038 17 C -0.036497 0.375349 0.002012 -0.032038 0.227049 18 H 0.000248 0.000248 -0.073481 -0.033600 -0.033600 19 H 0.615008 -0.006017 -0.000608 -0.042461 0.002697 20 H -0.006017 0.615008 -0.000608 0.002697 -0.042461 21 H -0.000608 -0.000608 0.701783 -0.053406 -0.053406 22 O -0.042461 0.002697 -0.053406 8.257474 -0.048509 23 O 0.002697 -0.042461 -0.053406 -0.048509 8.257474 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148797 4 C -0.148797 5 H 0.130735 6 H 0.130735 7 H 0.129801 8 H 0.129801 9 C -0.280860 10 H 0.150711 11 H 0.141596 12 C -0.280860 13 H 0.141596 14 H 0.150711 15 C 0.206313 16 C 0.126688 17 C 0.126688 18 H 0.143711 19 H 0.141226 20 H 0.141226 21 H 0.119481 22 O -0.507638 23 O -0.507638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C 0.012521 3 C -0.018996 4 C -0.018996 9 C 0.011448 12 C 0.011448 15 C 0.469506 16 C 0.267913 17 C 0.267913 22 O -0.507638 23 O -0.507638 APT charges: 1 1 C -0.029107 2 C -0.029107 3 C 0.045597 4 C 0.045597 5 H 0.006839 6 H 0.006839 7 H -0.046242 8 H -0.046242 9 C 0.072401 10 H -0.023016 11 H -0.039032 12 C 0.072401 13 H -0.039032 14 H -0.023016 15 C 0.841399 16 C 0.439903 17 C 0.439903 18 H -0.075980 19 H -0.066549 20 H -0.066549 21 H -0.105720 22 O -0.690644 23 O -0.690644 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.022268 3 C -0.000645 4 C -0.000645 9 C 0.010354 12 C 0.010354 15 C 0.659699 16 C 0.373354 17 C 0.373354 22 O -0.690644 23 O -0.690644 Electronic spatial extent (au): = 1323.8353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0226 YYY= 0.0000 ZZZ= -2.8513 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5952 XZZ= -5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6954 YYYY= -446.1379 ZZZZ= -383.2132 XXXY= 0.0000 XXXZ= -18.3472 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7475 ZZZY= 0.0000 XXYY= -234.1625 XXZZ= -209.6009 YYZZ= -135.8001 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768651705589D+02 E-N=-2.518922551301D+03 KE= 4.960157400238D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182572 15.882785 11 O -10.182389 15.889138 12 O -1.082179 2.272903 13 O -0.991856 2.736009 14 O -0.862673 1.369832 15 O -0.752367 1.586279 16 O -0.749562 1.504885 17 O -0.741182 1.507968 18 O -0.641570 1.710404 19 O -0.618470 1.581056 20 O -0.592237 1.505139 21 O -0.587799 1.480915 22 O -0.527941 1.019405 23 O -0.509547 1.090733 24 O -0.497701 1.537375 25 O -0.485262 1.473043 26 O -0.448348 1.147947 27 O -0.437962 1.530532 28 O -0.433313 1.390914 29 O -0.405296 1.380797 30 O -0.405045 1.341062 31 O -0.394954 1.177190 32 O -0.386049 1.201116 33 O -0.376009 1.489381 34 O -0.351925 1.595998 35 O -0.335971 2.232261 36 O -0.323676 1.652768 37 O -0.307108 1.458559 38 O -0.299961 1.564033 39 O -0.262197 2.081986 40 O -0.261262 1.597139 41 O -0.237735 1.751462 42 V 0.012001 1.420131 43 V 0.081308 0.928637 44 V 0.101525 1.057249 45 V 0.109084 0.991359 46 V 0.130886 1.874982 47 V 0.135916 1.155914 48 V 0.140622 1.546436 49 V 0.144994 1.066039 50 V 0.154700 1.194917 51 V 0.171914 1.351369 52 V 0.173280 1.563191 53 V 0.176101 1.276554 54 V 0.202035 1.723154 55 V 0.205303 1.205817 56 V 0.210666 1.601295 57 V 0.220244 1.666726 58 V 0.223653 1.690864 59 V 0.227627 1.186319 60 V 0.239906 1.564314 61 V 0.246746 1.897538 62 V 0.255220 1.660895 63 V 0.280589 1.671458 64 V 0.317094 2.495825 65 V 0.345307 1.893878 66 V 0.398420 2.188086 67 V 0.422389 2.115019 68 V 0.487673 1.683413 69 V 0.500291 1.874999 70 V 0.516242 1.797106 71 V 0.538631 1.935802 72 V 0.552039 2.649887 73 V 0.555047 2.022786 74 V 0.564200 2.301573 75 V 0.595793 2.315348 76 V 0.595977 2.435887 77 V 0.611269 2.342552 78 V 0.622505 2.207555 79 V 0.635243 2.521464 80 V 0.640668 2.283230 81 V 0.667164 2.358621 82 V 0.675206 2.460646 83 V 0.678649 2.701698 84 V 0.710876 2.371464 85 V 0.711421 2.257605 86 V 0.768238 2.206868 87 V 0.784684 2.153916 88 V 0.807885 2.693041 89 V 0.810953 2.249216 90 V 0.825024 2.395181 91 V 0.831578 2.609370 92 V 0.845348 2.784458 93 V 0.848273 2.792953 94 V 0.852547 2.492525 95 V 0.864612 2.688593 96 V 0.867536 2.607173 97 V 0.880279 2.586384 98 V 0.899000 2.533279 99 V 0.916036 2.689564 100 V 0.920731 2.403183 101 V 0.933711 2.518245 102 V 0.940893 2.862097 103 V 0.948589 2.797676 104 V 0.963654 2.540156 105 V 1.026825 2.599959 106 V 1.032055 2.802268 107 V 1.087934 2.312708 108 V 1.106549 2.872556 109 V 1.112244 3.112502 110 V 1.160050 2.386136 111 V 1.174789 2.557227 112 V 1.198246 2.562494 113 V 1.213517 2.288455 114 V 1.256047 2.482531 115 V 1.304689 2.609026 116 V 1.330205 2.550720 117 V 1.373060 2.938919 118 V 1.392207 2.868370 119 V 1.485232 2.626408 120 V 1.488909 2.678651 121 V 1.532442 2.725632 122 V 1.583314 2.743486 123 V 1.608997 2.758675 124 V 1.626634 2.900384 125 V 1.638738 2.834855 126 V 1.671435 2.897497 127 V 1.699201 2.985527 128 V 1.712286 3.009310 129 V 1.743288 2.988671 130 V 1.766138 3.038798 131 V 1.771459 3.106104 132 V 1.781175 3.047474 133 V 1.835458 3.347840 134 V 1.837235 3.057168 135 V 1.871272 3.326235 136 V 1.905989 3.274547 137 V 1.925466 3.387341 138 V 1.932741 3.290482 139 V 1.997072 3.524944 140 V 2.011354 3.877201 141 V 2.014800 3.693324 142 V 2.021785 3.390628 143 V 2.051473 3.637614 144 V 2.056798 3.502494 145 V 2.072632 3.515842 146 V 2.096437 3.527797 147 V 2.124976 3.542163 148 V 2.129598 3.629531 149 V 2.187380 3.452639 150 V 2.210559 3.741691 151 V 2.216161 3.874032 152 V 2.244085 3.805917 153 V 2.263054 3.674988 154 V 2.310616 3.759563 155 V 2.366546 3.767896 156 V 2.373210 3.814508 157 V 2.391231 3.785361 158 V 2.412331 3.733802 159 V 2.441142 4.009338 160 V 2.463028 3.895650 161 V 2.468384 3.929047 162 V 2.488338 3.944725 163 V 2.544567 3.988166 164 V 2.572864 4.036115 165 V 2.623857 4.313203 166 V 2.669987 4.162914 167 V 2.676456 4.200245 168 V 2.695470 4.183638 169 V 2.706656 4.236207 170 V 2.726970 4.238459 171 V 2.777135 4.474579 172 V 2.821738 4.340471 173 V 2.825681 4.374270 174 V 2.868957 4.647964 175 V 2.898676 4.626143 176 V 2.926775 4.663695 177 V 2.990721 4.591561 178 V 3.155950 5.126534 179 V 4.018662 10.853943 180 V 4.174555 10.154309 181 V 4.213960 10.609865 182 V 4.268066 10.215058 183 V 4.274133 10.388647 184 V 4.414559 10.638123 185 V 4.428031 10.558981 186 V 4.560062 10.554824 187 V 4.564671 10.637060 188 V 4.712799 11.132481 189 V 5.031562 12.107940 Total kinetic energy from orbitals= 4.960157400238D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.746 0.000 114.203 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 --- -9.1014 -1.7359 0.0005 0.0006 0.0006 6.7404 Low frequencies --- 109.3013 159.6141 236.6391 Diagonal vibrational polarizability: 12.0948942 3.4686892 9.7939053 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 -- 109.2994 159.6121 236.6384 Red. masses -- 5.2674 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8245 4.4607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 5 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 8 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 9 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 10 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 11 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 12 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 13 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 14 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 15 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 16 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 19 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 20 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 21 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 22 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 23 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 4 5 6 A A A Frequencies -- 250.3978 349.9551 366.8611 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3644 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 2 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 3 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 4 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 5 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 6 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 7 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 8 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 9 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 10 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 11 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 12 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 13 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 14 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 15 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 16 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 17 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 18 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 19 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 20 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 21 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 22 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 23 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 7 8 9 A A A Frequencies -- 397.2792 489.1154 584.4429 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4111 1.9175 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 2 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 3 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 4 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 5 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 6 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 7 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 8 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 9 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 10 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 11 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 12 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 13 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 14 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 15 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 16 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 17 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 18 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 19 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 20 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 21 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 22 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 23 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 10 11 12 A A A Frequencies -- 621.1108 638.8541 717.0275 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0469 37.2625 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 2 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 3 6 -0.02 -0.03 0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 4 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 5 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 6 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 7 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 8 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 9 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 10 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 11 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 12 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 13 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 14 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 15 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 16 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 17 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 18 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 19 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 20 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 21 1 0.00 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 22 8 0.04 -0.02 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 23 8 -0.04 -0.02 0.02 0.02 0.00 0.03 -0.01 0.01 0.01 13 14 15 A A A Frequencies -- 743.9993 793.4597 797.3704 Red. masses -- 9.8953 5.1447 3.9113 Frc consts -- 3.2272 1.9084 1.4652 IR Inten -- 0.2185 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 2 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 3 6 0.04 0.04 0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 4 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 5 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 6 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 7 1 0.16 0.04 0.07 0.22 0.11 0.06 0.20 0.20 -0.04 8 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 9 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 10 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 11 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 12 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 13 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 14 1 -0.01 0.02 0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 15 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 16 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 17 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 18 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 19 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 20 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 21 1 0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 22 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 23 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 16 17 18 A A A Frequencies -- 832.7670 835.2462 870.3132 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4247 4.5308 7.1576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 2 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 3 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 4 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 5 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 6 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 7 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 8 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 9 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 10 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 11 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 12 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 13 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 14 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 16 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 17 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 18 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 19 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 20 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 22 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 23 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 19 20 21 A A A Frequencies -- 952.4189 962.5333 964.1259 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9611 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 2 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 3 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 4 6 0.08 0.04 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 5 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 6 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 7 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 8 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 9 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 10 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 11 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 12 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 13 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 14 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 15 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 16 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 17 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 18 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 19 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 20 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 21 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5904 999.4915 1025.1725 Red. masses -- 2.7318 4.8963 4.5444 Frc consts -- 1.5698 2.8819 2.8140 IR Inten -- 37.0456 16.5823 10.8217 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 2 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 3 6 0.05 0.08 -0.05 0.03 -0.01 -0.01 -0.04 0.25 -0.01 4 6 -0.05 0.08 0.05 0.03 0.01 -0.01 0.04 0.25 0.01 5 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 6 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 7 1 0.20 0.08 -0.12 0.29 -0.01 0.03 -0.11 0.25 -0.13 8 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 9 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 10 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.13 0.04 11 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 12 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 13 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 14 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 15 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 16 6 -0.09 -0.05 0.05 -0.25 0.09 0.12 0.14 -0.08 0.11 17 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.08 -0.11 18 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 19 1 -0.27 -0.01 0.06 -0.33 0.06 0.10 0.30 -0.20 0.07 20 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 21 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 22 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 23 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1029.8078 1052.1494 1066.6720 Red. masses -- 2.4747 2.1470 3.1893 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0644 1.0822 11.8201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.00 -0.04 0.03 0.04 0.02 0.02 2 6 -0.04 -0.01 0.03 0.00 -0.04 -0.03 -0.04 0.02 -0.02 3 6 0.08 0.05 -0.07 -0.01 0.05 0.16 0.10 0.00 0.02 4 6 0.08 -0.05 -0.07 0.01 0.05 -0.16 -0.10 0.00 -0.02 5 1 0.06 0.20 -0.06 -0.10 -0.18 0.05 0.09 0.17 -0.10 6 1 0.06 -0.20 -0.06 0.10 -0.18 -0.05 -0.09 0.17 0.10 7 1 0.04 0.04 0.00 -0.02 0.06 0.54 0.35 -0.01 0.01 8 1 0.04 -0.04 0.00 0.02 0.06 -0.54 -0.35 -0.01 -0.01 9 6 -0.01 0.18 0.06 -0.02 0.02 0.07 0.12 0.00 0.01 10 1 0.03 0.15 0.10 -0.02 0.11 0.14 -0.07 0.08 -0.30 11 1 0.01 0.36 0.14 0.01 0.12 0.09 -0.12 -0.06 0.33 12 6 -0.01 -0.18 0.06 0.02 0.02 -0.07 -0.12 0.00 -0.01 13 1 0.01 -0.36 0.14 -0.01 0.12 -0.09 0.12 -0.06 -0.33 14 1 0.03 -0.15 0.10 0.02 0.11 -0.14 0.07 0.08 0.30 15 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 16 6 -0.05 -0.10 -0.01 -0.07 -0.05 -0.07 0.16 -0.05 -0.07 17 6 -0.05 0.10 -0.01 0.07 -0.05 0.07 -0.16 -0.05 0.07 18 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 19 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 -0.02 -0.05 -0.06 20 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 0.02 -0.05 0.06 21 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.10 0.00 22 8 0.02 0.02 -0.01 0.00 -0.01 0.02 -0.11 -0.05 0.07 23 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.11 -0.05 -0.07 28 29 30 A A A Frequencies -- 1092.5897 1117.5026 1138.1701 Red. masses -- 2.8446 2.7902 2.1710 Frc consts -- 2.0007 2.0530 1.6570 IR Inten -- 24.3512 12.6026 130.2754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 -0.01 -0.01 2 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 0.01 -0.01 3 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 -0.02 0.01 0.01 4 6 0.06 -0.03 0.16 0.09 -0.01 0.01 -0.02 -0.01 0.01 5 1 0.18 0.17 0.05 -0.03 -0.08 0.01 -0.13 -0.27 0.08 6 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 -0.13 0.27 0.08 7 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 0.29 0.01 0.15 8 1 -0.26 -0.04 0.24 0.40 0.00 0.04 0.29 -0.01 0.15 9 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 -0.01 10 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 -0.01 0.06 0.06 11 1 0.02 0.11 0.08 0.10 0.12 -0.27 -0.02 -0.14 -0.07 12 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 0.02 -0.01 13 1 0.02 -0.11 0.08 -0.10 0.12 0.27 -0.02 0.14 -0.07 14 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 -0.01 -0.06 0.06 15 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.19 16 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 -0.08 0.04 0.02 17 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 -0.08 -0.04 0.02 18 1 -0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 -0.24 19 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 -0.02 -0.27 -0.11 20 1 0.00 0.18 -0.08 -0.13 0.22 0.04 -0.02 0.27 -0.11 21 1 0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 0.21 22 8 0.04 0.02 0.00 -0.07 -0.04 0.05 0.09 0.03 -0.09 23 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 0.09 -0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0877 1169.3511 1191.2072 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5250 8.3630 111.0076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 3 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.02 0.01 0.02 4 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.02 5 1 0.22 0.43 -0.14 -0.16 -0.30 0.08 -0.05 -0.10 0.04 6 1 0.22 -0.43 -0.14 -0.16 0.30 0.08 -0.05 0.10 0.04 7 1 -0.24 -0.02 -0.02 -0.15 0.02 -0.32 0.00 0.01 0.09 8 1 -0.24 0.02 -0.02 -0.15 -0.02 -0.32 0.00 -0.01 0.09 9 6 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 10 1 0.01 -0.11 -0.08 0.01 0.01 -0.02 0.00 -0.04 -0.04 11 1 0.00 0.05 0.04 -0.01 0.34 0.25 0.01 -0.04 -0.04 12 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 -0.05 0.04 -0.01 -0.34 0.25 0.01 0.04 -0.04 14 1 0.01 0.11 -0.08 0.01 -0.01 -0.02 0.00 0.04 -0.04 15 6 0.02 0.00 0.09 0.01 0.00 0.03 0.21 0.00 0.04 16 6 -0.02 0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 -0.03 17 6 -0.02 -0.04 0.03 -0.02 0.01 0.00 0.05 0.05 -0.03 18 1 0.11 0.00 -0.26 0.04 0.00 -0.09 0.36 0.00 -0.62 19 1 0.04 0.23 0.11 0.07 0.23 0.10 -0.07 -0.18 -0.08 20 1 0.04 -0.23 0.11 0.07 -0.23 0.10 -0.07 0.18 -0.08 21 1 -0.29 0.00 0.12 -0.09 0.00 0.04 -0.49 0.00 0.13 22 8 0.02 0.01 -0.04 0.01 0.01 -0.01 -0.11 0.00 0.02 23 8 0.02 -0.01 -0.04 0.01 -0.01 -0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3864 1219.2530 1268.6863 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3833 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 0.01 2 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 0.01 -0.01 3 6 0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 4 6 0.01 0.02 0.07 0.00 0.00 0.00 0.04 -0.01 0.01 5 1 0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 0.01 6 1 0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 0.02 -0.01 7 1 0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 -0.01 0.06 8 1 0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 10 1 -0.02 0.40 0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 11 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 0.04 0.39 0.10 12 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 13 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 14 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 15 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 17 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 18 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.03 0.00 19 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 20 1 0.06 -0.05 0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 21 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 0.01 0.00 22 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1732 1303.4487 1326.1221 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0144 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 -0.02 0.03 0.00 2 6 -0.03 0.03 0.00 0.01 0.02 -0.01 0.02 0.03 0.00 3 6 0.11 0.02 -0.02 0.02 0.00 0.11 -0.08 -0.01 0.01 4 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 0.08 -0.01 -0.01 5 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 -0.11 -0.13 0.05 6 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 0.11 -0.13 -0.05 7 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 0.33 -0.02 -0.14 8 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 -0.33 -0.02 0.14 9 6 -0.04 0.02 0.01 -0.01 0.02 0.09 0.01 -0.01 0.01 10 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 -0.01 0.23 0.15 11 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 -0.21 -0.11 12 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 -0.01 -0.01 -0.01 13 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 -0.21 0.11 14 1 0.00 -0.10 0.15 0.02 -0.27 0.17 0.01 0.23 -0.15 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 -0.01 0.03 0.02 17 6 -0.02 0.06 0.02 0.05 -0.02 0.06 0.01 0.03 -0.02 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 19 1 -0.19 0.29 0.16 0.11 0.23 0.04 0.33 -0.26 -0.09 20 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 -0.33 -0.26 0.09 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 22 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 23 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 40 41 42 A A A Frequencies -- 1338.2109 1348.1798 1372.8880 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.01 2 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 0.09 -0.05 -0.01 4 6 0.05 0.01 0.01 0.04 -0.01 0.05 0.09 0.05 -0.01 5 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 -0.03 -0.03 0.03 6 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 -0.03 0.03 0.03 7 1 0.34 0.00 0.04 0.14 0.00 0.35 -0.47 -0.04 0.00 8 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 -0.47 0.04 0.00 9 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 -0.05 -0.02 10 1 0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 0.19 0.20 11 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 0.08 0.06 12 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 0.05 -0.02 13 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 -0.08 0.06 14 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 -0.19 0.20 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 0.12 0.00 17 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 -0.12 0.00 18 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 0.04 19 1 -0.13 0.43 0.17 0.07 0.14 0.06 0.06 -0.34 -0.19 20 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 0.06 0.34 -0.19 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 22 8 0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 23 8 -0.02 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 43 44 45 A A A Frequencies -- 1379.6294 1394.4737 1397.2944 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2746 0.2830 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 2 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 3 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 4 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 5 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 6 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 7 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 8 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 9 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 10 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 11 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 12 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 13 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 14 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 17 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 18 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 19 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 20 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 21 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 22 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 23 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.5437 1458.0965 1523.1323 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 5 1 0.20 0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 6 1 -0.20 0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 7 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 8 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 9 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 10 1 -0.01 0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 11 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 12 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 13 1 0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 14 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 17 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 18 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 19 1 0.35 0.20 0.07 -0.18 0.08 0.03 0.01 0.00 0.00 20 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9176 1590.5930 1688.6074 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4808 4.9317 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 7 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 8 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 9 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 10 1 0.29 -0.26 0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 11 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 0.04 0.00 -0.05 12 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 13 1 -0.32 0.24 0.27 -0.05 0.03 0.04 0.04 0.00 -0.05 14 1 0.29 0.26 0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 15 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 18 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 20 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 21 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3954 3066.3917 3068.2503 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8218 16.5045 90.0616 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 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.40 0.17 -0.26 0.02 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.40 0.17 0.26 0.02 0.01 0.01 14 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 15 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.18 0.00 0.07 0.00 0.00 0.00 0.94 0.00 0.24 19 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 20 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 21 1 -0.14 0.00 -0.97 0.00 0.00 0.00 0.01 0.00 0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4907 3076.0734 3087.0915 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7476 33.7040 75.0314 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 8 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 9 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 10 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 11 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 12 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 13 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 14 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 17 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 19 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 20 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8742 3099.6168 3100.3866 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2334 0.1991 5.4759 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 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 5 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 6 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 7 1 0.02 0.68 -0.01 0.00 -0.03 0.00 0.02 0.61 -0.01 8 1 -0.02 0.68 0.01 0.00 -0.03 0.00 0.02 -0.61 -0.01 9 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 10 1 0.08 0.03 -0.04 0.43 0.18 -0.22 -0.11 -0.04 0.05 11 1 -0.05 0.02 -0.03 0.37 -0.17 0.26 0.09 -0.04 0.06 12 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 13 1 0.05 0.02 0.03 -0.37 -0.17 -0.26 0.09 0.04 0.06 14 1 -0.08 0.03 0.04 -0.43 0.18 0.22 -0.11 0.04 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 19 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 20 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0304 3183.2206 3205.5112 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4641 8.3748 31.6062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 2 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 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 0.52 -0.39 -0.26 0.52 -0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 7 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.208251528.163741667.69862 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08217 Zero-point vibrational energy 525834.1 (Joules/Mol) 125.67735 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.65 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.84 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.44 2217.03 2288.51 2429.53 4291.00 4411.85 4414.52 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.554 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848544D-77 -77.071326 -177.463286 Total V=0 0.112384D+16 15.050705 34.655529 Vib (Bot) 0.212646D-90 -90.672342 -208.780783 Vib (Bot) 1 0.187414D+01 0.272801 0.628149 Vib (Bot) 2 0.126676D+01 0.102693 0.236460 Vib (Bot) 3 0.829871D+00 -0.080989 -0.186485 Vib (Bot) 4 0.779300D+00 -0.108295 -0.249359 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640129 Vib (Bot) 6 0.497322D+00 -0.303362 -0.698518 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339253D+00 -0.469476 -1.081009 Vib (Bot) 9 0.259570D+00 -0.585746 -1.348731 Vib (V=0) 0.281636D+02 1.449689 3.338032 Vib (V=0) 1 0.243969D+01 0.387334 0.891870 Vib (V=0) 2 0.186186D+01 0.269948 0.621578 Vib (V=0) 3 0.146886D+01 0.166980 0.384485 Vib (V=0) 4 0.142591D+01 0.154092 0.354810 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186658 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069478 -0.000046231 0.000038258 2 6 -0.000069480 0.000046229 0.000038261 3 6 0.000071442 -0.000032913 -0.000026546 4 6 0.000071444 0.000032916 -0.000026541 5 1 -0.000000619 -0.000008741 -0.000004524 6 1 -0.000000620 0.000008742 -0.000004525 7 1 -0.000000206 -0.000013212 0.000003750 8 1 -0.000000207 0.000013210 0.000003749 9 6 0.000002783 0.000059336 0.000021814 10 1 0.000043185 -0.000008758 -0.000009879 11 1 -0.000010300 -0.000010740 0.000020283 12 6 0.000002782 -0.000059337 0.000021812 13 1 -0.000010299 0.000010741 0.000020283 14 1 0.000043187 0.000008758 -0.000009878 15 6 -0.000226893 0.000000005 0.000207385 16 6 -0.000052695 0.000087982 -0.000019533 17 6 -0.000052709 -0.000087983 -0.000019529 18 1 0.000093688 -0.000000003 -0.000026225 19 1 -0.000019451 -0.000013754 0.000027601 20 1 -0.000019449 0.000013753 0.000027600 21 1 0.000059609 -0.000000001 -0.000115828 22 8 0.000072140 0.000089111 -0.000083892 23 8 0.000072145 -0.000089110 -0.000083897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226893 RMS 0.000057774 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109475 RMS 0.000024733 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052993 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R15 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R16 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R17 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 R18 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R22 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R23 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R24 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R25 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A8 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A12 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A13 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A15 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A18 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A19 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A20 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A23 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A24 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A27 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A28 1.93619 0.00000 0.00000 0.00011 0.00011 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824486,0.05791370,0.17114752||0.00006948,0.00004623,-0.00003826,0.0000 6948,-0.00004623,-0.00003826,-0.00007144,0.00003291,0.00002655,-0.0000 7144,-0.00003292,0.00002654,0.00000062,0.00000874,0.00000452,0.0000006 2,-0.00000874,0.00000452,0.00000021,0.00001321,-0.00000375,0.00000021, -0.00001321,-0.00000375,-0.00000278,-0.00005934,-0.00002181,-0.0000431 9,0.00000876,0.00000988,0.00001030,0.00001074,-0.00002028,-0.00000278, 0.00005934,-0.00002181,0.00001030,-0.00001074,-0.00002028,-0.00004319, -0.00000876,0.00000988,0.00022689,0.,-0.00020739,0.00005270,-0.0000879 8,0.00001953,0.00005271,0.00008798,0.00001953,-0.00009369,0.,0.0000262 3,0.00001945,0.00001375,-0.00002760,0.00001945,-0.00001375,-0.00002760 ,-0.00005961,0.,0.00011583,-0.00007214,-0.00008911,0.00008389,-0.00007 214,0.00008911,0.00008390|||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 13 minutes 6.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 17:24:05 2017.