Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2980. 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 29-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc1 15_exob3pop_other.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity gfpr int integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62823 -0.69973 -0.997 O -1.69706 -1.16531 -0.19993 C -2.3611 -0.00095 0.35937 C -0.62831 0.70114 -0.99564 H -0.36719 -1.41538 -1.75319 H -3.40321 -0.00092 0.01293 H -2.21761 -0.00199 1.44751 H -0.36896 1.41777 -1.75164 O -1.69767 1.16473 -0.19771 C 2.02371 -0.70227 -0.70291 C 1.09518 -1.35482 0.10069 C 0.70381 -0.77114 1.43425 C 0.70266 0.76982 1.43473 C 1.09304 1.35484 0.10138 C 2.02287 0.70403 -0.70239 H -0.28723 -1.16184 1.74112 H 0.93599 -2.42861 0.00721 H 2.61853 -1.24673 -1.42939 H -0.289 1.15885 1.74175 H 1.4211 1.14192 2.19483 H 0.93348 2.42875 0.00919 H 2.61723 1.24981 -1.42821 H 1.4229 -1.14257 2.1941 Add virtual bond connecting atoms C11 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H16 and H7 Dist= 4.29D+00. Add virtual bond connecting atoms H19 and H7 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4123 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4009 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1457 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4524 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0982 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0976 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4523 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0735 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4125 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.1433 calculate D2E/DX2 analytically ! ! R12 R(7,16) 2.2711 calculate D2E/DX2 analytically ! ! R13 R(7,19) 2.2702 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3906 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.4063 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5074 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.541 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(12,23) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5075 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(13,20) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3907 calculate D2E/DX2 analytically ! ! R26 R(14,21) 1.0896 calculate D2E/DX2 analytically ! ! R27 R(15,22) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.2131 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.2147 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.6204 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.8689 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 107.749 calculate D2E/DX2 analytically ! ! A6 A(5,1,11) 87.7947 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.4014 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 108.2038 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 108.7382 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 106.6717 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 115.9005 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 108.2073 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 108.7427 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 131.8268 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 109.1958 calculate D2E/DX2 analytically ! ! A16 A(1,4,14) 107.785 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 111.2007 calculate D2E/DX2 analytically ! ! A18 A(8,4,14) 87.8695 calculate D2E/DX2 analytically ! ! A19 A(9,4,14) 102.6376 calculate D2E/DX2 analytically ! ! A20 A(3,7,16) 103.8733 calculate D2E/DX2 analytically ! ! A21 A(3,7,19) 103.8321 calculate D2E/DX2 analytically ! ! A22 A(16,7,19) 61.464 calculate D2E/DX2 analytically ! ! A23 A(3,9,4) 107.4028 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9467 calculate D2E/DX2 analytically ! ! A25 A(11,10,18) 121.1539 calculate D2E/DX2 analytically ! ! A26 A(15,10,18) 120.1461 calculate D2E/DX2 analytically ! ! A27 A(1,11,10) 95.5899 calculate D2E/DX2 analytically ! ! A28 A(1,11,12) 97.2282 calculate D2E/DX2 analytically ! ! A29 A(1,11,17) 98.027 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 120.1921 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 120.6938 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 114.8084 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 112.8105 calculate D2E/DX2 analytically ! ! A34 A(11,12,16) 109.9095 calculate D2E/DX2 analytically ! ! A35 A(11,12,23) 107.9267 calculate D2E/DX2 analytically ! ! A36 A(13,12,16) 110.5893 calculate D2E/DX2 analytically ! ! A37 A(13,12,23) 109.563 calculate D2E/DX2 analytically ! ! A38 A(16,12,23) 105.7643 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 112.8058 calculate D2E/DX2 analytically ! ! A40 A(12,13,19) 110.59 calculate D2E/DX2 analytically ! ! A41 A(12,13,20) 109.5677 calculate D2E/DX2 analytically ! ! A42 A(14,13,19) 109.9025 calculate D2E/DX2 analytically ! ! A43 A(14,13,20) 107.9345 calculate D2E/DX2 analytically ! ! A44 A(19,13,20) 105.7632 calculate D2E/DX2 analytically ! ! A45 A(4,14,13) 97.2596 calculate D2E/DX2 analytically ! ! A46 A(4,14,15) 95.6479 calculate D2E/DX2 analytically ! ! A47 A(4,14,21) 98.0291 calculate D2E/DX2 analytically ! ! A48 A(13,14,15) 120.1805 calculate D2E/DX2 analytically ! ! A49 A(13,14,21) 114.7971 calculate D2E/DX2 analytically ! ! A50 A(15,14,21) 120.6786 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 117.9413 calculate D2E/DX2 analytically ! ! A52 A(10,15,22) 120.1517 calculate D2E/DX2 analytically ! ! A53 A(14,15,22) 121.1526 calculate D2E/DX2 analytically ! ! A54 A(7,16,12) 122.9621 calculate D2E/DX2 analytically ! ! A55 A(7,19,13) 122.997 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -2.0795 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -155.3899 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 112.0531 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) -145.6491 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) -0.0137 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,14) 110.778 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.1371 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 145.7724 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,14) -103.4359 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,8) 103.5888 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,9) -110.7759 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,14) 0.0158 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,10) -173.4786 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -52.0279 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,17) 64.3965 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,10) -58.2803 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,12) 63.1704 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,17) 179.5948 calculate D2E/DX2 analytically ! ! D19 D(5,1,11,10) 75.269 calculate D2E/DX2 analytically ! ! D20 D(5,1,11,12) -163.2803 calculate D2E/DX2 analytically ! ! D21 D(5,1,11,17) -46.8558 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) 119.5241 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -113.8122 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) 3.3031 calculate D2E/DX2 analytically ! ! D25 D(2,3,7,16) 26.1494 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,19) 89.6653 calculate D2E/DX2 analytically ! ! D27 D(6,3,7,16) 148.2523 calculate D2E/DX2 analytically ! ! D28 D(6,3,7,19) -148.2318 calculate D2E/DX2 analytically ! ! D29 D(9,3,7,16) -89.6367 calculate D2E/DX2 analytically ! ! D30 D(9,3,7,19) -26.1208 calculate D2E/DX2 analytically ! ! D31 D(2,3,9,4) -3.3112 calculate D2E/DX2 analytically ! ! D32 D(6,3,9,4) -119.53 calculate D2E/DX2 analytically ! ! D33 D(7,3,9,4) 113.8011 calculate D2E/DX2 analytically ! ! D34 D(1,4,9,3) 2.1014 calculate D2E/DX2 analytically ! ! D35 D(8,4,9,3) 155.2841 calculate D2E/DX2 analytically ! ! D36 D(14,4,9,3) -112.0733 calculate D2E/DX2 analytically ! ! D37 D(1,4,14,13) -63.2055 calculate D2E/DX2 analytically ! ! D38 D(1,4,14,15) 58.2514 calculate D2E/DX2 analytically ! ! D39 D(1,4,14,21) -179.6257 calculate D2E/DX2 analytically ! ! D40 D(8,4,14,13) 163.2512 calculate D2E/DX2 analytically ! ! D41 D(8,4,14,15) -75.2918 calculate D2E/DX2 analytically ! ! D42 D(8,4,14,21) 46.831 calculate D2E/DX2 analytically ! ! D43 D(9,4,14,13) 51.9955 calculate D2E/DX2 analytically ! ! D44 D(9,4,14,15) 173.4525 calculate D2E/DX2 analytically ! ! D45 D(9,4,14,21) -64.4246 calculate D2E/DX2 analytically ! ! D46 D(3,7,16,12) 69.2673 calculate D2E/DX2 analytically ! ! D47 D(19,7,16,12) -29.1287 calculate D2E/DX2 analytically ! ! D48 D(3,7,19,13) -69.3278 calculate D2E/DX2 analytically ! ! D49 D(16,7,19,13) 29.1367 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,1) 66.4525 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,12) -35.2723 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,17) 169.2357 calculate D2E/DX2 analytically ! ! D53 D(18,10,11,1) -103.6167 calculate D2E/DX2 analytically ! ! D54 D(18,10,11,12) 154.6586 calculate D2E/DX2 analytically ! ! D55 D(18,10,11,17) -0.8335 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,14) -0.0263 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,22) -170.1927 calculate D2E/DX2 analytically ! ! D58 D(18,10,15,14) 170.1468 calculate D2E/DX2 analytically ! ! D59 D(18,10,15,22) -0.0195 calculate D2E/DX2 analytically ! ! D60 D(1,11,12,13) -67.1898 calculate D2E/DX2 analytically ! ! D61 D(1,11,12,16) 56.7333 calculate D2E/DX2 analytically ! ! D62 D(1,11,12,23) 171.6223 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) 33.6107 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,16) 157.5338 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,23) -87.5771 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,13) -169.5288 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,16) -45.6057 calculate D2E/DX2 analytically ! ! D68 D(17,11,12,23) 69.2834 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 0.0061 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 123.5417 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,20) -120.2573 calculate D2E/DX2 analytically ! ! D72 D(16,12,13,14) -123.5414 calculate D2E/DX2 analytically ! ! D73 D(16,12,13,19) -0.0058 calculate D2E/DX2 analytically ! ! D74 D(16,12,13,20) 116.1951 calculate D2E/DX2 analytically ! ! D75 D(23,12,13,14) 120.2595 calculate D2E/DX2 analytically ! ! D76 D(23,12,13,19) -116.2049 calculate D2E/DX2 analytically ! ! D77 D(23,12,13,20) -0.004 calculate D2E/DX2 analytically ! ! D78 D(11,12,16,7) -98.6602 calculate D2E/DX2 analytically ! ! D79 D(13,12,16,7) 26.546 calculate D2E/DX2 analytically ! ! D80 D(23,12,16,7) 145.0825 calculate D2E/DX2 analytically ! ! D81 D(12,13,14,4) 67.256 calculate D2E/DX2 analytically ! ! D82 D(12,13,14,15) -33.6297 calculate D2E/DX2 analytically ! ! D83 D(12,13,14,21) 169.6105 calculate D2E/DX2 analytically ! ! D84 D(19,13,14,4) -56.6594 calculate D2E/DX2 analytically ! ! D85 D(19,13,14,15) -157.5451 calculate D2E/DX2 analytically ! ! D86 D(19,13,14,21) 45.695 calculate D2E/DX2 analytically ! ! D87 D(20,13,14,4) -171.5478 calculate D2E/DX2 analytically ! ! D88 D(20,13,14,15) 87.5665 calculate D2E/DX2 analytically ! ! D89 D(20,13,14,21) -69.1933 calculate D2E/DX2 analytically ! ! D90 D(12,13,19,7) -26.5594 calculate D2E/DX2 analytically ! ! D91 D(14,13,19,7) 98.6363 calculate D2E/DX2 analytically ! ! D92 D(20,13,19,7) -145.1013 calculate D2E/DX2 analytically ! ! D93 D(4,14,15,10) -66.4816 calculate D2E/DX2 analytically ! ! D94 D(4,14,15,22) 103.5813 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,10) 35.3132 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,22) -154.6238 calculate D2E/DX2 analytically ! ! D97 D(21,14,15,10) -169.3004 calculate D2E/DX2 analytically ! ! D98 D(21,14,15,22) 0.7626 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628228 -0.699726 -0.996995 2 8 0 -1.697059 -1.165309 -0.199930 3 6 0 -2.361099 -0.000947 0.359365 4 6 0 -0.628305 0.701141 -0.995637 5 1 0 -0.367192 -1.415380 -1.753191 6 1 0 -3.403211 -0.000918 0.012933 7 1 0 -2.217609 -0.001986 1.447514 8 1 0 -0.368961 1.417768 -1.751635 9 8 0 -1.697667 1.164734 -0.197711 10 6 0 2.023707 -0.702271 -0.702907 11 6 0 1.095181 -1.354821 0.100692 12 6 0 0.703809 -0.771144 1.434246 13 6 0 0.702655 0.769820 1.434731 14 6 0 1.093044 1.354840 0.101384 15 6 0 2.022867 0.704031 -0.702393 16 1 0 -0.287225 -1.161835 1.741119 17 1 0 0.935988 -2.428611 0.007205 18 1 0 2.618525 -1.246726 -1.429386 19 1 0 -0.289000 1.158850 1.741750 20 1 0 1.421099 1.141921 2.194825 21 1 0 0.933475 2.428750 0.009186 22 1 0 2.617232 1.249805 -1.428211 23 1 0 1.422900 -1.142568 2.194096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412261 0.000000 3 C 2.308863 1.452411 0.000000 4 C 1.400868 2.293255 2.309011 0.000000 5 H 1.073375 2.060025 3.230972 2.263124 0.000000 6 H 3.034603 2.076553 1.098186 3.034832 3.786464 7 H 2.998099 2.082874 1.097569 2.998210 3.958060 8 H 2.262848 3.293011 3.230741 1.073474 2.833149 9 O 2.293200 2.330044 1.452339 1.412494 3.293428 10 C 2.668193 3.783053 4.565830 3.014701 2.707031 11 C 2.145741 2.814763 3.720989 2.898158 2.362009 12 C 2.773149 2.930881 3.337998 3.137910 3.423717 13 C 3.137532 3.489336 3.337227 2.771797 4.010302 14 C 2.896628 3.771819 3.719653 2.143320 3.639486 15 C 3.014238 4.193418 4.565466 2.667342 3.362806 16 H 2.797695 2.399024 2.749156 3.328190 3.504409 17 H 2.538549 2.927759 4.109544 3.639787 2.413278 18 H 3.320779 4.488035 5.435830 3.811067 3.007956 19 H 3.327177 3.339830 2.747674 2.796053 4.341358 20 H 4.216529 4.558626 4.356614 3.817511 5.032356 21 H 3.638499 4.458778 4.108561 2.536426 4.424369 22 H 3.810463 5.094561 5.435401 3.319889 4.014425 23 H 3.819201 3.932686 4.357543 4.216764 4.342802 6 7 8 9 10 6 H 0.000000 7 H 1.861095 0.000000 8 H 3.785901 3.958252 0.000000 9 O 2.076535 2.082868 2.060137 0.000000 10 C 5.518674 4.806607 3.364410 4.193990 0.000000 11 C 4.698541 3.823437 3.641713 3.773222 1.390595 12 C 4.413728 3.021004 4.011485 3.489698 2.512827 13 C 4.412900 3.020561 3.423613 2.929568 2.912340 14 C 4.697043 3.822756 2.361165 2.813124 2.396815 15 C 5.518239 4.806474 2.707613 3.782767 1.406302 16 H 3.747496 2.271087 4.342852 3.340858 3.394830 17 H 4.972160 4.231805 4.426177 4.459849 2.160473 18 H 6.316140 5.763170 4.016024 5.095260 1.085362 19 H 3.745955 2.270165 3.503879 2.397058 3.845612 20 H 5.416706 3.886797 4.342229 3.930833 3.487267 21 H 4.970930 4.231619 2.412243 2.926337 3.391014 22 H 6.315611 5.763025 3.008349 4.487730 2.165396 23 H 5.417766 3.887366 5.033377 4.558763 2.991230 11 12 13 14 15 11 C 0.000000 12 C 1.507388 0.000000 13 C 2.539259 1.540965 0.000000 14 C 2.709662 2.539258 1.507470 0.000000 15 C 2.396752 2.912264 2.512884 1.390748 0.000000 16 H 2.153901 1.108584 2.192037 3.305681 3.845612 17 H 1.089544 2.199443 3.510304 3.787880 3.390912 18 H 2.161805 3.477457 3.992516 3.382084 2.165359 19 H 3.305688 2.192055 1.108596 2.153894 3.394912 20 H 3.274956 2.180092 1.110119 2.129660 2.991278 21 H 3.788130 3.510394 2.199433 1.089608 2.160503 22 H 3.382050 3.992378 3.477417 2.161907 1.085334 23 H 2.129505 1.110144 2.180050 3.274950 3.487053 16 17 18 19 20 16 H 0.000000 17 H 2.471321 0.000000 18 H 4.301476 2.508302 0.000000 19 H 2.320686 4.168827 4.929158 0.000000 20 H 2.903707 4.215414 4.502707 1.769181 0.000000 21 H 4.169173 4.857362 4.291621 2.471613 2.582774 22 H 4.929151 4.291590 2.496532 4.301524 3.816905 23 H 1.769205 2.583308 3.817066 2.903746 2.284490 21 22 23 21 H 0.000000 22 H 2.508198 0.000000 23 H 4.215173 4.502331 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628228 -0.699726 -0.996995 2 8 0 -1.697059 -1.165309 -0.199930 3 6 0 -2.361099 -0.000947 0.359365 4 6 0 -0.628305 0.701141 -0.995637 5 1 0 -0.367192 -1.415380 -1.753191 6 1 0 -3.403211 -0.000918 0.012933 7 1 0 -2.217609 -0.001986 1.447514 8 1 0 -0.368961 1.417768 -1.751635 9 8 0 -1.697667 1.164734 -0.197711 10 6 0 2.023707 -0.702271 -0.702907 11 6 0 1.095181 -1.354821 0.100692 12 6 0 0.703809 -0.771144 1.434246 13 6 0 0.702655 0.769820 1.434731 14 6 0 1.093044 1.354840 0.101384 15 6 0 2.022867 0.704031 -0.702393 16 1 0 -0.287225 -1.161835 1.741119 17 1 0 0.935988 -2.428611 0.007205 18 1 0 2.618525 -1.246726 -1.429386 19 1 0 -0.289000 1.158850 1.741750 20 1 0 1.421099 1.141921 2.194825 21 1 0 0.933475 2.428750 0.009186 22 1 0 2.617232 1.249805 -1.428211 23 1 0 1.422900 -1.142568 2.194096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999048 1.0978371 1.0232481 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.187178755469 -1.322290773672 -1.884047344538 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.187178755469 -1.322290773672 -1.884047344538 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.187178755469 -1.322290773672 -1.884047344538 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.187178755469 -1.322290773672 -1.884047344538 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.206976567594 -2.202115274031 -0.377812784430 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 O2 Shell 6 SP 3 bf 17 - 20 -3.206976567594 -2.202115274031 -0.377812784430 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 O2 Shell 7 SP 1 bf 21 - 24 -3.206976567594 -2.202115274031 -0.377812784430 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.206976567594 -2.202115274031 -0.377812784430 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.461830459462 -0.001790060373 0.679101593063 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 -4.461830459462 -0.001790060373 0.679101593063 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 -4.461830459462 -0.001790060373 0.679101593063 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.461830459462 -0.001790060373 0.679101593063 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.187324445556 1.324964204915 -1.881481096450 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 -1.187324445556 1.324964204915 -1.881481096450 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 -1.187324445556 1.324964204915 -1.881481096450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.187324445556 1.324964204915 -1.881481096450 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.693892112090 -2.674680805816 -3.313050687322 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.693892112090 -2.674680805816 -3.313050687322 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 -0.693892112090 -2.674680805816 -3.313050687322 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -6.431136739260 -0.001735393091 0.024439989395 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -6.431136739260 -0.001735393091 0.024439989395 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -6.431136739260 -0.001735393091 0.024439989395 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -4.190673656520 -0.003753467267 2.735405194836 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -4.190673656520 -0.003753467267 2.735405194836 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -4.190673656520 -0.003753467267 2.735405194836 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -0.697235404030 2.679193007888 -3.310110273459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -0.697235404030 2.679193007888 -3.310110273459 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -0.697235404030 2.679193007888 -3.310110273459 0.1100000000D+01 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -3.208125822427 2.201027873737 -0.373619482141 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 O9 Shell 30 SP 3 bf 82 - 85 -3.208125822427 2.201027873737 -0.373619482141 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 O9 Shell 31 SP 1 bf 86 - 89 -3.208125822427 2.201027873737 -0.373619482141 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -3.208125822427 2.201027873737 -0.373619482141 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 3.824252117074 -1.327099783705 -1.328301565570 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 C10 Shell 34 SP 3 bf 97 - 100 3.824252117074 -1.327099783705 -1.328301565570 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 C10 Shell 35 SP 1 bf 101 - 104 3.824252117074 -1.327099783705 -1.328301565570 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 3.824252117074 -1.327099783705 -1.328301565570 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 111 - 111 2.069592354204 -2.560240691806 0.190280465091 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 C11 Shell 38 SP 3 bf 112 - 115 2.069592354204 -2.560240691806 0.190280465091 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 C11 Shell 39 SP 1 bf 116 - 119 2.069592354204 -2.560240691806 0.190280465091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 120 - 125 2.069592354204 -2.560240691806 0.190280465091 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 126 - 126 1.330006382638 -1.457251062358 2.710332308505 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 42 SP 3 bf 127 - 130 1.330006382638 -1.457251062358 2.710332308505 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 43 SP 1 bf 131 - 134 1.330006382638 -1.457251062358 2.710332308505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 135 - 140 1.330006382638 -1.457251062358 2.710332308505 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 141 - 141 1.327825439387 1.454748878129 2.711248825679 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 C13 Shell 46 SP 3 bf 142 - 145 1.327825439387 1.454748878129 2.711248825679 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 C13 Shell 47 SP 1 bf 146 - 149 1.327825439387 1.454748878129 2.711248825679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 150 - 155 1.327825439387 1.454748878129 2.711248825679 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 49 S 6 bf 156 - 156 2.065553659018 2.560276510879 0.191588155575 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 C14 Shell 50 SP 3 bf 157 - 160 2.065553659018 2.560276510879 0.191588155575 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 C14 Shell 51 SP 1 bf 161 - 164 2.065553659018 2.560276510879 0.191588155575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 52 D 1 bf 165 - 170 2.065553659018 2.560276510879 0.191588155575 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 53 S 6 bf 171 - 171 3.822664565245 1.330425856316 -1.327330246338 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 54 SP 3 bf 172 - 175 3.822664565245 1.330425856316 -1.327330246338 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 55 SP 1 bf 176 - 179 3.822664565245 1.330425856316 -1.327330246338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 56 D 1 bf 180 - 185 3.822664565245 1.330425856316 -1.327330246338 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 57 S 3 bf 186 - 186 -0.542776415212 -2.195550183112 3.290238236082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 58 S 1 bf 187 - 187 -0.542776415212 -2.195550183112 3.290238236082 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 59 P 1 bf 188 - 190 -0.542776415212 -2.195550183112 3.290238236082 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 60 S 3 bf 191 - 191 1.768761320805 -4.589409736626 0.013615638106 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 61 S 1 bf 192 - 192 1.768761320805 -4.589409736626 0.013615638106 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 62 P 1 bf 193 - 195 1.768761320805 -4.589409736626 0.013615638106 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 63 S 3 bf 196 - 196 4.948295306399 -2.355970548457 -2.701147916863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 64 S 1 bf 197 - 197 4.948295306399 -2.355970548457 -2.701147916863 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 65 P 1 bf 198 - 200 4.948295306399 -2.355970548457 -2.701147916863 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 66 S 3 bf 201 - 201 -0.546130979233 2.189908907355 3.291430653272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 67 S 1 bf 202 - 202 -0.546130979233 2.189908907355 3.291430653272 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 68 P 1 bf 203 - 205 -0.546130979233 2.189908907355 3.291430653272 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 69 S 3 bf 206 - 206 2.685487793078 2.157917954818 4.147618320929 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 70 S 1 bf 207 - 207 2.685487793078 2.157917954818 4.147618320929 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 71 P 1 bf 208 - 210 2.685487793078 2.157917954818 4.147618320929 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 72 S 3 bf 211 - 211 1.764011810830 4.589672281609 0.017359185575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 73 S 1 bf 212 - 212 1.764011810830 4.589672281609 0.017359185575 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 74 P 1 bf 213 - 215 1.764011810830 4.589672281609 0.017359185575 0.1100000000D+01 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 4.945851567633 2.361789323635 -2.698927488657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 4.945851567633 2.361789323635 -2.698927488657 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 4.945851567633 2.361789323635 -2.698927488657 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 2.688891485297 -2.159140608539 4.146240710578 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 2.688891485297 -2.159140608539 4.146240710578 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 2.688891485297 -2.159140608539 4.146240710578 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4923232036 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.499617846 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.58D-01 2.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 4.15D-02 5.39D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.65D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.96D-09 6.17D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.04D-12 1.87D-07. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.20D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17100 -19.17095 -10.29395 -10.24172 -10.24119 Alpha occ. eigenvalues -- -10.18865 -10.18859 -10.18106 -10.18087 -10.16719 Alpha occ. eigenvalues -- -10.16668 -1.08843 -0.99971 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73430 -0.73252 -0.64123 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58697 -0.52703 -0.51101 -0.49296 -0.47012 Alpha occ. eigenvalues -- -0.44257 -0.44227 -0.43475 -0.40685 -0.39897 Alpha occ. eigenvalues -- -0.38825 -0.38553 -0.37202 -0.35591 -0.34742 Alpha occ. eigenvalues -- -0.32431 -0.31720 -0.31336 -0.27961 -0.20300 Alpha occ. eigenvalues -- -0.18440 Alpha virt. eigenvalues -- -0.00014 0.01690 0.07995 0.10680 0.11283 Alpha virt. eigenvalues -- 0.12072 0.12475 0.13249 0.14404 0.14627 Alpha virt. eigenvalues -- 0.16373 0.16800 0.17534 0.19147 0.19190 Alpha virt. eigenvalues -- 0.20297 0.22835 0.23496 0.24212 0.25172 Alpha virt. eigenvalues -- 0.30800 0.31193 0.32587 0.35715 0.43453 Alpha virt. eigenvalues -- 0.46899 0.47319 0.48716 0.51055 0.51834 Alpha virt. eigenvalues -- 0.54052 0.54076 0.55055 0.56053 0.57137 Alpha virt. eigenvalues -- 0.60165 0.61518 0.62793 0.64116 0.67547 Alpha virt. eigenvalues -- 0.68293 0.70208 0.71524 0.73884 0.76147 Alpha virt. eigenvalues -- 0.77036 0.78962 0.79359 0.79979 0.82182 Alpha virt. eigenvalues -- 0.83524 0.83811 0.84422 0.86194 0.86467 Alpha virt. eigenvalues -- 0.87179 0.87510 0.87974 0.90294 0.90821 Alpha virt. eigenvalues -- 0.92312 0.93555 0.99398 0.99974 1.01846 Alpha virt. eigenvalues -- 1.02582 1.07835 1.08862 1.11293 1.17074 Alpha virt. eigenvalues -- 1.17632 1.21181 1.22008 1.27044 1.27310 Alpha virt. eigenvalues -- 1.33340 1.34017 1.36821 1.39069 1.39567 Alpha virt. eigenvalues -- 1.44396 1.44531 1.47320 1.49367 1.57979 Alpha virt. eigenvalues -- 1.58880 1.61623 1.66091 1.70208 1.70263 Alpha virt. eigenvalues -- 1.72154 1.72800 1.77001 1.80711 1.84709 Alpha virt. eigenvalues -- 1.85551 1.86995 1.89888 1.91282 1.91393 Alpha virt. eigenvalues -- 1.91750 1.92084 1.94471 1.94765 1.96213 Alpha virt. eigenvalues -- 1.99030 2.00953 2.02047 2.05296 2.06065 Alpha virt. eigenvalues -- 2.06310 2.06698 2.08337 2.13529 2.15162 Alpha virt. eigenvalues -- 2.21534 2.25509 2.26586 2.27570 2.28557 Alpha virt. eigenvalues -- 2.30292 2.32467 2.33994 2.36526 2.39041 Alpha virt. eigenvalues -- 2.39820 2.43138 2.43815 2.44545 2.45301 Alpha virt. eigenvalues -- 2.46767 2.47832 2.49598 2.50470 2.52960 Alpha virt. eigenvalues -- 2.55558 2.55576 2.58724 2.58914 2.60648 Alpha virt. eigenvalues -- 2.61885 2.62132 2.63838 2.69591 2.72016 Alpha virt. eigenvalues -- 2.72879 2.75372 2.76317 2.77371 2.80454 Alpha virt. eigenvalues -- 2.81261 2.83925 2.88991 2.89191 2.91822 Alpha virt. eigenvalues -- 2.95900 2.98217 3.06873 3.09743 3.10840 Alpha virt. eigenvalues -- 3.23882 3.25172 3.26128 3.27565 3.28235 Alpha virt. eigenvalues -- 3.33136 3.35190 3.37729 3.41073 3.47760 Alpha virt. eigenvalues -- 3.53477 3.68066 3.77214 4.08008 4.22003 Alpha virt. eigenvalues -- 4.26323 4.37027 4.41048 4.54295 4.54484 Alpha virt. eigenvalues -- 4.60770 4.68642 4.86210 5.12585 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17100 -19.17095 -10.29395 -10.24172 -10.24119 1 1 C 1S 0.00001 0.00000 -0.00014 0.69146 0.71295 2 2S 0.00024 0.00009 -0.00043 0.03415 0.03642 3 2PX -0.00025 0.00003 -0.00001 -0.00032 -0.00026 4 2PY -0.00016 -0.00002 -0.00014 -0.00020 0.00013 5 2PZ 0.00017 0.00000 0.00000 0.00056 0.00069 6 3S -0.00211 0.00007 0.00103 -0.00764 -0.02245 7 3PX 0.00102 -0.00038 -0.00067 -0.00010 0.00037 8 3PY 0.00072 0.00001 0.00050 0.00070 -0.00605 9 3PZ -0.00087 0.00035 0.00078 -0.00116 -0.00444 10 4XX 0.00014 -0.00002 0.00006 -0.00624 -0.00612 11 4YY 0.00012 -0.00010 -0.00004 -0.00625 -0.00567 12 4ZZ 0.00009 -0.00003 -0.00005 -0.00614 -0.00597 13 4XY 0.00008 0.00003 -0.00004 0.00007 -0.00007 14 4XZ -0.00010 0.00002 -0.00015 -0.00017 -0.00014 15 4YZ -0.00005 -0.00004 0.00000 0.00016 0.00011 16 2 O 1S 0.99223 0.03107 -0.00008 -0.00004 -0.00015 17 2S 0.02570 0.00088 -0.00007 0.00001 -0.00045 18 2PX 0.00020 0.00001 0.00008 -0.00008 -0.00003 19 2PY 0.00087 0.00002 0.00000 0.00003 -0.00003 20 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00001 21 3S 0.01303 0.00021 0.00169 0.00052 0.00449 22 3PX 0.00042 -0.00010 -0.00059 0.00051 0.00087 23 3PY 0.00034 0.00009 -0.00010 -0.00057 0.00057 24 3PZ -0.00015 0.00002 0.00045 -0.00019 -0.00011 25 4XX -0.00821 -0.00023 -0.00017 -0.00018 -0.00035 26 4YY -0.00829 -0.00028 -0.00050 -0.00005 -0.00041 27 4ZZ -0.00820 -0.00022 -0.00007 -0.00014 -0.00040 28 4XY 0.00002 -0.00001 0.00019 -0.00006 -0.00013 29 4XZ 0.00004 0.00002 0.00018 0.00028 0.00036 30 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 31 3 C 1S 0.00002 0.00002 0.99309 0.00001 0.00000 32 2S 0.00016 0.00017 0.04845 -0.00064 -0.00001 33 2PX 0.00010 0.00011 0.00074 0.00005 0.00000 34 2PY -0.00029 0.00027 0.00000 0.00000 0.00013 35 2PZ -0.00011 -0.00011 -0.00051 -0.00005 0.00000 36 3S -0.00185 -0.00197 -0.01410 0.00273 0.00004 37 3PX -0.00034 -0.00037 -0.00105 0.00133 0.00002 38 3PY 0.00073 -0.00068 0.00000 0.00000 0.00012 39 3PZ 0.00031 0.00032 0.00032 -0.00099 -0.00002 40 4XX 0.00012 0.00013 -0.00859 0.00008 0.00000 41 4YY 0.00030 0.00032 -0.00874 -0.00001 0.00000 42 4ZZ 0.00011 0.00012 -0.00861 -0.00004 0.00000 43 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 44 4XZ -0.00006 -0.00006 0.00004 -0.00019 0.00000 45 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 46 4 C 1S 0.00000 0.00001 -0.00014 0.71257 -0.69185 47 2S 0.00008 0.00025 -0.00043 0.03523 -0.03538 48 2PX 0.00005 -0.00025 -0.00001 -0.00032 0.00025 49 2PY 0.00001 0.00016 0.00014 0.00020 0.00014 50 2PZ -0.00001 0.00017 0.00000 0.00058 -0.00068 51 3S 0.00020 -0.00210 0.00103 -0.00834 0.02223 52 3PX -0.00044 0.00099 -0.00067 -0.00009 -0.00037 53 3PY 0.00004 -0.00072 -0.00050 -0.00051 -0.00608 54 3PZ 0.00040 -0.00085 0.00078 -0.00130 0.00439 55 4XX -0.00003 0.00014 0.00006 -0.00642 0.00593 56 4YY -0.00011 0.00011 -0.00004 -0.00641 0.00547 57 4ZZ -0.00004 0.00009 -0.00005 -0.00632 0.00578 58 4XY -0.00003 -0.00008 0.00004 -0.00007 -0.00007 59 4XZ 0.00003 -0.00010 -0.00015 -0.00018 0.00014 60 4YZ 0.00004 0.00005 0.00000 -0.00016 0.00011 61 5 H 1S 0.00009 0.00007 0.00005 -0.00027 -0.00024 62 2S 0.00003 0.00010 0.00033 0.00136 0.00004 63 3PX 0.00001 0.00002 0.00002 0.00005 0.00013 64 3PY -0.00005 0.00002 0.00001 -0.00010 -0.00004 65 3PZ -0.00003 0.00002 -0.00001 -0.00005 -0.00018 66 6 H 1S 0.00010 0.00011 -0.00023 -0.00010 0.00000 67 2S 0.00005 0.00005 0.00235 0.00005 0.00000 68 3PX -0.00005 -0.00005 -0.00009 -0.00004 0.00000 69 3PY 0.00003 -0.00003 0.00000 0.00000 -0.00001 70 3PZ 0.00000 0.00000 -0.00008 0.00009 0.00000 71 7 H 1S 0.00007 0.00007 -0.00010 -0.00012 0.00000 72 2S 0.00014 0.00015 0.00269 0.00003 0.00000 73 3PX -0.00001 -0.00001 0.00009 -0.00011 0.00000 74 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 75 3PZ 0.00004 0.00004 0.00008 0.00002 0.00000 76 8 H 1S 0.00006 0.00009 0.00005 -0.00028 0.00023 77 2S 0.00010 0.00004 0.00033 0.00135 0.00000 78 3PX 0.00002 0.00001 0.00002 0.00006 -0.00012 79 3PY -0.00002 0.00005 -0.00001 0.00011 -0.00004 80 3PZ 0.00002 -0.00003 -0.00001 -0.00006 0.00018 81 9 O 1S -0.03105 0.99223 -0.00008 -0.00005 0.00015 82 2S -0.00073 0.02571 -0.00007 -0.00001 0.00045 83 2PX -0.00001 0.00020 0.00008 -0.00008 0.00003 84 2PY 0.00004 -0.00086 0.00000 -0.00003 -0.00003 85 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00001 86 3S -0.00061 0.01302 0.00169 0.00067 -0.00448 87 3PX -0.00012 0.00041 -0.00059 0.00054 -0.00086 88 3PY -0.00007 -0.00035 0.00009 0.00056 0.00059 89 3PZ 0.00003 -0.00015 0.00045 -0.00019 0.00011 90 4XX 0.00029 -0.00820 -0.00017 -0.00019 0.00035 91 4YY 0.00024 -0.00829 -0.00050 -0.00006 0.00041 92 4ZZ 0.00029 -0.00820 -0.00006 -0.00015 0.00040 93 4XY 0.00001 -0.00002 -0.00019 0.00006 -0.00013 94 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00035 95 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 96 10 C 1S 0.00002 -0.00001 -0.00002 -0.00010 -0.00006 97 2S 0.00013 -0.00003 -0.00008 -0.00018 -0.00015 98 2PX 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Gross orbital populations: 1 1 1 C 1S 1.99244 2 2S 0.70609 3 2PX 0.58699 4 2PY 0.74969 5 2PZ 0.65203 6 3S 0.49422 7 3PX 0.23115 8 3PY 0.16191 9 3PZ 0.27219 10 4XX -0.00762 11 4YY 0.00242 12 4ZZ -0.00961 13 4XY 0.01065 14 4XZ 0.01080 15 4YZ 0.01311 16 2 O 1S 1.99239 17 2S 0.89796 18 2PX 0.93198 19 2PY 0.94927 20 2PZ 1.01472 21 3S 1.03223 22 3PX 0.52402 23 3PY 0.56806 24 3PZ 0.58816 25 4XX 0.00026 26 4YY -0.00235 27 4ZZ -0.00711 28 4XY 0.00759 29 4XZ 0.00388 30 4YZ 0.00634 31 3 C 1S 1.99205 32 2S 0.72020 33 2PX 0.70458 34 2PY 0.51690 35 2PZ 0.72764 36 3S 0.44617 37 3PX 0.21837 38 3PY 0.09955 39 3PZ 0.23317 40 4XX 0.00030 41 4YY 0.00123 42 4ZZ 0.00003 43 4XY 0.01802 44 4XZ 0.00756 45 4YZ 0.01621 46 4 C 1S 1.99244 47 2S 0.70602 48 2PX 0.58693 49 2PY 0.74984 50 2PZ 0.65195 51 3S 0.49447 52 3PX 0.23108 53 3PY 0.16212 54 3PZ 0.27208 55 4XX -0.00760 56 4YY 0.00244 57 4ZZ -0.00960 58 4XY 0.01063 59 4XZ 0.01081 60 4YZ 0.01311 61 5 H 1S 0.53734 62 2S 0.32260 63 3PX 0.00304 64 3PY 0.00484 65 3PZ 0.00557 66 6 H 1S 0.54313 67 2S 0.33173 68 3PX 0.00732 69 3PY 0.00116 70 3PZ 0.00241 71 7 H 1S 0.54296 72 2S 0.33755 73 3PX 0.00193 74 3PY 0.00132 75 3PZ 0.00788 76 8 H 1S 0.53735 77 2S 0.32263 78 3PX 0.00303 79 3PY 0.00485 80 3PZ 0.00556 81 9 O 1S 1.99239 82 2S 0.89794 83 2PX 0.93198 84 2PY 0.94902 85 2PZ 1.01495 86 3S 1.03229 87 3PX 0.52408 88 3PY 0.56789 89 3PZ 0.58838 90 4XX 0.00026 91 4YY -0.00233 92 4ZZ -0.00713 93 4XY 0.00758 94 4XZ 0.00388 95 4YZ 0.00633 96 10 C 1S 1.99203 97 2S 0.70404 98 2PX 0.65923 99 2PY 0.74519 100 2PZ 0.67496 101 3S 0.49492 102 3PX 0.29352 103 3PY 0.19409 104 3PZ 0.30819 105 4XX -0.01351 106 4YY -0.00148 107 4ZZ -0.01279 108 4XY 0.00875 109 4XZ 0.00480 110 4YZ 0.00933 111 11 C 1S 1.99290 112 2S 0.70175 113 2PX 0.62527 114 2PY 0.71765 115 2PZ 0.68142 116 3S 0.61201 117 3PX 0.29957 118 3PY 0.24496 119 3PZ 0.25467 120 4XX -0.01441 121 4YY -0.00227 122 4ZZ -0.00506 123 4XY 0.00446 124 4XZ 0.00754 125 4YZ 0.00669 126 12 C 1S 1.99229 127 2S 0.68656 128 2PX 0.71507 129 2PY 0.68926 130 2PZ 0.69432 131 3S 0.57286 132 3PX 0.31854 133 3PY 0.24945 134 3PZ 0.26273 135 4XX -0.00896 136 4YY -0.00416 137 4ZZ -0.00629 138 4XY 0.00646 139 4XZ 0.00873 140 4YZ 0.00737 141 13 C 1S 1.99229 142 2S 0.68656 143 2PX 0.71512 144 2PY 0.68922 145 2PZ 0.69429 146 3S 0.57285 147 3PX 0.31860 148 3PY 0.24940 149 3PZ 0.26269 150 4XX -0.00895 151 4YY -0.00416 152 4ZZ -0.00629 153 4XY 0.00644 154 4XZ 0.00872 155 4YZ 0.00738 156 14 C 1S 1.99290 157 2S 0.70171 158 2PX 0.62540 159 2PY 0.71756 160 2PZ 0.68134 161 3S 0.61221 162 3PX 0.29921 163 3PY 0.24515 164 3PZ 0.25467 165 4XX -0.01437 166 4YY -0.00228 167 4ZZ -0.00505 168 4XY 0.00447 169 4XZ 0.00755 170 4YZ 0.00669 171 15 C 1S 1.99203 172 2S 0.70400 173 2PX 0.65933 174 2PY 0.74512 175 2PZ 0.67497 176 3S 0.49492 177 3PX 0.29334 178 3PY 0.19417 179 3PZ 0.30833 180 4XX -0.01350 181 4YY -0.00148 182 4ZZ -0.01280 183 4XY 0.00874 184 4XZ 0.00479 185 4YZ 0.00932 186 16 H 1S 0.53070 187 2S 0.35535 188 3PX 0.00650 189 3PY 0.00280 190 3PZ 0.00260 191 17 H 1S 0.53807 192 2S 0.36523 193 3PX 0.00260 194 3PY 0.00777 195 3PZ 0.00221 196 18 H 1S 0.53786 197 2S 0.37735 198 3PX 0.00439 199 3PY 0.00351 200 3PZ 0.00523 201 19 H 1S 0.53068 202 2S 0.35532 203 3PX 0.00651 204 3PY 0.00280 205 3PZ 0.00260 206 20 H 1S 0.52946 207 2S 0.35684 208 3PX 0.00441 209 3PY 0.00273 210 3PZ 0.00465 211 21 H 1S 0.53806 212 2S 0.36520 213 3PX 0.00259 214 3PY 0.00777 215 3PZ 0.00221 216 22 H 1S 0.53786 217 2S 0.37736 218 3PX 0.00439 219 3PY 0.00352 220 3PZ 0.00523 221 23 H 1S 0.52945 222 2S 0.35683 223 3PX 0.00441 224 3PY 0.00273 225 3PZ 0.00465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897772 0.206044 -0.050597 0.451466 0.394463 0.002909 2 O 0.206044 8.256353 0.245779 -0.033183 -0.036926 -0.037317 3 C -0.050597 0.245779 4.559986 -0.050601 0.005394 0.375535 4 C 0.451466 -0.033183 -0.050601 4.898158 -0.039761 0.002912 5 H 0.394463 -0.036926 0.005394 -0.039761 0.581274 0.000102 6 H 0.002909 -0.037317 0.375535 0.002912 0.000102 0.642075 7 H 0.005078 -0.047598 0.368461 0.005075 -0.000373 -0.063814 8 H -0.039752 0.002428 0.005389 0.394485 -0.001061 0.000104 9 O -0.033142 -0.039998 0.245818 0.205888 0.002430 -0.037316 10 C -0.034442 0.001006 -0.000137 -0.032252 -0.006502 0.000013 11 C 0.159521 -0.020234 0.000247 -0.013110 -0.030424 -0.000126 12 C -0.009554 -0.007966 -0.000278 -0.018377 0.001255 0.000086 13 C -0.018443 0.001212 -0.000273 -0.009671 0.000304 0.000086 14 C -0.013169 -0.000632 0.000247 0.159826 0.001751 -0.000126 15 C -0.032350 0.001014 -0.000138 -0.034728 0.002440 0.000013 16 H -0.012566 0.016035 -0.001313 0.001348 0.000717 0.000307 17 H -0.014109 0.001414 -0.000080 0.001962 -0.002119 0.000001 18 H 0.001015 -0.000033 0.000000 0.000033 0.000638 0.000000 19 H 0.001352 -0.000038 -0.001324 -0.012583 -0.000069 0.000308 20 H 0.000420 -0.000033 -0.000031 0.002568 0.000007 -0.000002 21 H 0.001976 -0.000025 -0.000081 -0.014175 -0.000049 0.000001 22 H 0.000031 0.000002 0.000000 0.001014 0.000003 0.000000 23 H 0.002559 0.000089 -0.000031 0.000419 -0.000107 -0.000002 7 8 9 10 11 12 1 C 0.005078 -0.039752 -0.033142 -0.034442 0.159521 -0.009554 2 O -0.047598 0.002428 -0.039998 0.001006 -0.020234 -0.007966 3 C 0.368461 0.005389 0.245818 -0.000137 0.000247 -0.000278 4 C 0.005075 0.394485 0.205888 -0.032252 -0.013110 -0.018377 5 H -0.000373 -0.001061 0.002430 -0.006502 -0.030424 0.001255 6 H -0.063814 0.000104 -0.037316 0.000013 -0.000126 0.000086 7 H 0.674746 -0.000373 -0.047619 -0.000071 0.000878 0.000432 8 H -0.000373 0.581475 -0.036943 0.002423 0.001754 0.000302 9 O -0.047619 -0.036943 8.256622 0.001009 -0.000629 0.001204 10 C -0.000071 0.002423 0.001009 4.881692 0.505351 -0.026387 11 C 0.000878 0.001754 -0.000629 0.505351 5.001530 0.373637 12 C 0.000432 0.000302 0.001204 -0.026387 0.373637 4.950575 13 C 0.000433 0.001267 -0.008021 -0.029161 -0.037044 0.343822 14 C 0.000882 -0.030569 -0.020266 -0.048858 -0.025242 -0.037040 15 C -0.000072 -0.006516 0.001019 0.550100 -0.048978 -0.029153 16 H -0.002279 -0.000068 -0.000035 0.004066 -0.033818 0.361418 17 H 0.000016 -0.000049 -0.000025 -0.040301 0.373943 -0.048583 18 H 0.000000 0.000003 0.000002 0.378590 -0.051760 0.005259 19 H -0.002283 0.000721 0.016074 0.000965 0.001875 -0.030763 20 H 0.000048 -0.000107 0.000090 0.002146 0.002089 -0.032708 21 H 0.000016 -0.002141 0.001414 0.007216 0.000177 0.005473 22 H 0.000000 0.000640 -0.000033 -0.048989 0.006128 -0.000126 23 H 0.000048 0.000007 -0.000033 -0.006218 -0.038601 0.381701 13 14 15 16 17 18 1 C -0.018443 -0.013169 -0.032350 -0.012566 -0.014109 0.001015 2 O 0.001212 -0.000632 0.001014 0.016035 0.001414 -0.000033 3 C -0.000273 0.000247 -0.000138 -0.001313 -0.000080 0.000000 4 C -0.009671 0.159826 -0.034728 0.001348 0.001962 0.000033 5 H 0.000304 0.001751 0.002440 0.000717 -0.002119 0.000638 6 H 0.000086 -0.000126 0.000013 0.000307 0.000001 0.000000 7 H 0.000433 0.000882 -0.000072 -0.002279 0.000016 0.000000 8 H 0.001267 -0.030569 -0.006516 -0.000068 -0.000049 0.000003 9 O -0.008021 -0.020266 0.001019 -0.000035 -0.000025 0.000002 10 C -0.029161 -0.048858 0.550100 0.004066 -0.040301 0.378590 11 C -0.037044 -0.025242 -0.048978 -0.033818 0.373943 -0.051760 12 C 0.343822 -0.037040 -0.029153 0.361418 -0.048583 0.005259 13 C 4.950831 0.373542 -0.026333 -0.030752 0.005473 -0.000127 14 C 0.373542 5.001781 0.505013 0.001871 0.000175 0.006127 15 C -0.026333 0.505013 4.882465 0.000967 0.007216 -0.049017 16 H -0.030752 0.001871 0.000967 0.645254 -0.001384 -0.000201 17 H 0.005473 0.000175 0.007216 -0.001384 0.641876 -0.008027 18 H -0.000127 0.006127 -0.049017 -0.000201 -0.008027 0.653978 19 H 0.361414 -0.033854 0.004068 -0.015449 -0.000180 0.000017 20 H 0.381661 -0.038547 -0.006211 0.004869 -0.000133 0.000007 21 H -0.048574 0.373925 -0.040282 -0.000180 -0.000004 -0.000143 22 H 0.005258 -0.051762 0.378608 0.000017 -0.000143 -0.007980 23 H -0.032734 0.002095 0.002146 -0.040872 -0.001063 -0.000034 19 20 21 22 23 1 C 0.001352 0.000420 0.001976 0.000031 0.002559 2 O -0.000038 -0.000033 -0.000025 0.000002 0.000089 3 C -0.001324 -0.000031 -0.000081 0.000000 -0.000031 4 C -0.012583 0.002568 -0.014175 0.001014 0.000419 5 H -0.000069 0.000007 -0.000049 0.000003 -0.000107 6 H 0.000308 -0.000002 0.000001 0.000000 -0.000002 7 H -0.002283 0.000048 0.000016 0.000000 0.000048 8 H 0.000721 -0.000107 -0.002141 0.000640 0.000007 9 O 0.016074 0.000090 0.001414 -0.000033 -0.000033 10 C 0.000965 0.002146 0.007216 -0.048989 -0.006218 11 C 0.001875 0.002089 0.000177 0.006128 -0.038601 12 C -0.030763 -0.032708 0.005473 -0.000126 0.381701 13 C 0.361414 0.381661 -0.048574 0.005258 -0.032734 14 C -0.033854 -0.038547 0.373925 -0.051762 0.002095 15 C 0.004068 -0.006211 -0.040282 0.378608 0.002146 16 H -0.015449 0.004869 -0.000180 0.000017 -0.040872 17 H -0.000180 -0.000133 -0.000004 -0.000143 -0.001063 18 H 0.000017 0.000007 -0.000143 -0.007980 -0.000034 19 H 0.645204 -0.040848 -0.001370 -0.000201 0.004871 20 H -0.040848 0.638794 -0.001076 -0.000034 -0.014869 21 H -0.001370 -0.001076 0.641902 -0.008029 -0.000133 22 H -0.000201 -0.000034 -0.008029 0.653954 0.000006 23 H 0.004871 -0.014869 -0.000133 0.000006 0.638828 Mulliken charges: 1 1 C 0.133518 2 O -0.507393 3 C 0.298027 4 C 0.133285 5 H 0.126612 6 H 0.114251 7 H 0.108370 8 H 0.126581 9 O -0.507513 10 C -0.061259 11 C -0.127164 12 C -0.184225 13 C -0.184174 14 C -0.127170 15 C -0.061290 16 H 0.102050 17 H 0.084125 18 H 0.071654 19 H 0.102091 20 H 0.101900 21 H 0.084161 22 H 0.071635 23 H 0.101927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260130 2 O -0.507393 3 C 0.520648 4 C 0.259867 9 O -0.507513 10 C 0.010395 11 C -0.043039 12 C 0.019752 13 C 0.019816 14 C -0.043009 15 C 0.010345 APT charges: 1 1 C -0.327597 2 O -0.354229 3 C -0.471571 4 C -0.327901 5 H 0.486085 6 H 0.608960 7 H 0.283795 8 H 0.486271 9 O -0.354471 10 C -0.463936 11 C -0.569366 12 C -0.794479 13 C -0.794152 14 C -0.569679 15 C -0.464385 16 H 0.296768 17 H 0.432009 18 H 0.561780 19 H 0.296677 20 H 0.522779 21 H 0.432089 22 H 0.561749 23 H 0.522804 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.158489 2 O -0.354229 3 C 0.421184 4 C 0.158369 9 O -0.354471 10 C 0.097844 11 C -0.137358 12 C 0.025093 13 C 0.025304 14 C -0.137589 15 C 0.097364 Electronic spatial extent (au): = 1390.8591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3147 Y= -0.0004 Z= -0.1877 Tot= 0.3665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8484 YY= -66.1934 ZZ= -61.7542 XY= 0.0017 XZ= -2.5564 YZ= -0.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2497 YY= -1.5948 ZZ= 2.8444 XY= 0.0017 XZ= -2.5564 YZ= -0.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9544 YYY= 0.0121 ZZZ= -2.8215 XYY= 5.2237 XXY= -0.0198 XXZ= 1.5669 XZZ= -3.9979 YZZ= -0.0057 YYZ= -5.0491 XYZ= 0.0136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5046 YYYY= -455.3331 ZZZZ= -407.7354 XXXY= 0.0312 XXXZ= -19.1400 YYYX= -0.0065 YYYZ= -0.0053 ZZZX= 0.4927 ZZZY= 0.0253 XXYY= -253.8334 XXZZ= -216.7700 YYZZ= -138.1559 XXYZ= -0.0173 YYXZ= -3.4656 ZZXY= -0.0030 N-N= 6.604923232036D+02 E-N=-2.486077288544D+03 KE= 4.958257125098D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171003 29.026933 2 O -19.170946 29.026947 3 O -10.293948 15.890359 4 O -10.241721 15.883048 5 O -10.241194 15.894623 6 O -10.188650 15.890573 7 O -10.188594 15.887299 8 O -10.181064 15.883379 9 O -10.180867 15.890206 10 O -10.167193 15.876683 11 O -10.166680 15.886732 12 O -1.088428 2.285989 13 O -0.999705 2.769674 14 O -0.835474 1.397954 15 O -0.760650 1.682485 16 O -0.734300 1.502940 17 O -0.732523 1.519150 18 O -0.641233 1.904123 19 O -0.612161 1.613403 20 O -0.599317 1.546854 21 O -0.586970 1.404223 22 O -0.527030 1.245767 23 O -0.511011 1.103608 24 O -0.492958 1.045473 25 O -0.470117 1.360941 26 O -0.442566 1.028800 27 O -0.442269 1.603990 28 O -0.434749 1.689250 29 O -0.406850 1.393253 30 O -0.398971 1.217254 31 O -0.388254 1.806434 32 O -0.385528 1.219046 33 O -0.372021 1.430975 34 O -0.355914 1.379997 35 O -0.347424 2.472791 36 O -0.324312 1.478363 37 O -0.317203 1.404455 38 O -0.313364 1.765112 39 O -0.279615 1.501404 40 O -0.202997 1.350249 41 O -0.184400 1.752119 42 V -0.000142 1.510215 43 V 0.016897 1.635859 44 V 0.079954 0.955646 45 V 0.106803 1.045805 46 V 0.112828 1.987650 47 V 0.120722 0.961566 48 V 0.124752 1.536521 49 V 0.132494 1.341840 50 V 0.144040 1.249970 51 V 0.146274 1.258167 52 V 0.163735 1.905506 53 V 0.167996 1.657120 54 V 0.175336 1.300876 55 V 0.191473 1.265462 56 V 0.191899 1.980904 57 V 0.202968 1.232260 58 V 0.228352 1.226861 59 V 0.234963 1.165026 60 V 0.242117 1.420459 61 V 0.251720 1.456290 62 V 0.308004 1.686365 63 V 0.311934 1.501886 64 V 0.325866 1.921892 65 V 0.357154 2.532250 66 V 0.434525 1.964444 67 V 0.468987 1.784843 68 V 0.473194 1.808232 69 V 0.487163 1.666473 70 V 0.510553 2.002214 71 V 0.518342 2.012015 72 V 0.540520 1.917126 73 V 0.540757 2.447967 74 V 0.550555 1.925800 75 V 0.560533 2.261047 76 V 0.571368 2.152124 77 V 0.601652 2.269852 78 V 0.615178 1.932051 79 V 0.627926 2.010680 80 V 0.641156 2.477707 81 V 0.675467 2.494614 82 V 0.682926 2.501858 83 V 0.702081 2.455419 84 V 0.715241 2.454799 85 V 0.738840 2.561802 86 V 0.761471 2.378662 87 V 0.770355 2.348534 88 V 0.789619 2.627936 89 V 0.793593 2.416093 90 V 0.799786 2.402024 91 V 0.821824 2.505505 92 V 0.835239 2.558671 93 V 0.838114 2.622248 94 V 0.844218 2.264576 95 V 0.861940 2.492713 96 V 0.864673 2.537274 97 V 0.871792 2.744692 98 V 0.875099 2.429717 99 V 0.879736 2.381168 100 V 0.902941 2.612824 101 V 0.908208 2.562303 102 V 0.923119 2.463814 103 V 0.935555 2.570717 104 V 0.993983 2.320504 105 V 0.999741 2.224023 106 V 1.018464 2.823355 107 V 1.025821 2.281126 108 V 1.078346 3.045769 109 V 1.088624 2.880814 110 V 1.112934 2.424977 111 V 1.170741 2.972950 112 V 1.176324 2.644433 113 V 1.211807 2.394851 114 V 1.220079 2.442706 115 V 1.270437 2.581531 116 V 1.273098 2.518699 117 V 1.333396 2.570022 118 V 1.340171 2.760124 119 V 1.368209 2.510883 120 V 1.390694 2.545047 121 V 1.395667 2.529953 122 V 1.443964 2.762317 123 V 1.445307 2.544996 124 V 1.473204 2.642951 125 V 1.493675 2.868990 126 V 1.579790 2.700246 127 V 1.588802 2.664679 128 V 1.616225 2.790164 129 V 1.660912 2.818298 130 V 1.702080 2.722432 131 V 1.702634 2.852302 132 V 1.721544 2.904300 133 V 1.727997 2.815736 134 V 1.770014 3.030465 135 V 1.807112 3.092683 136 V 1.847087 3.126793 137 V 1.855514 3.082395 138 V 1.869954 3.156827 139 V 1.898878 3.153582 140 V 1.912819 3.300566 141 V 1.913931 3.393003 142 V 1.917504 3.379046 143 V 1.920840 3.234924 144 V 1.944712 3.121899 145 V 1.947651 3.280342 146 V 1.962129 3.301853 147 V 1.990303 3.120258 148 V 2.009525 3.305265 149 V 2.020471 3.181214 150 V 2.052958 3.357759 151 V 2.060650 3.367050 152 V 2.063098 3.248056 153 V 2.066976 3.310286 154 V 2.083371 3.405745 155 V 2.135285 3.449207 156 V 2.151616 3.292048 157 V 2.215343 3.392204 158 V 2.255088 3.431345 159 V 2.265856 3.392594 160 V 2.275696 3.643100 161 V 2.285567 3.218025 162 V 2.302917 3.566631 163 V 2.324674 3.643207 164 V 2.339939 3.614702 165 V 2.365263 3.543769 166 V 2.390406 3.690020 167 V 2.398198 3.364774 168 V 2.431382 3.501184 169 V 2.438150 3.602970 170 V 2.445448 3.718658 171 V 2.453014 3.622507 172 V 2.467674 3.630478 173 V 2.478320 3.672461 174 V 2.495984 3.727249 175 V 2.504700 3.548124 176 V 2.529598 3.698761 177 V 2.555580 3.702851 178 V 2.555756 3.761146 179 V 2.587236 3.715771 180 V 2.589142 3.842384 181 V 2.606479 3.754250 182 V 2.618847 3.874808 183 V 2.621317 3.940063 184 V 2.638377 3.862134 185 V 2.695909 3.896719 186 V 2.720165 3.783848 187 V 2.728785 3.993448 188 V 2.753720 4.063240 189 V 2.763174 4.143110 190 V 2.773714 4.092292 191 V 2.804535 4.050338 192 V 2.812612 4.056104 193 V 2.839252 4.440648 194 V 2.889908 4.201896 195 V 2.891911 4.130903 196 V 2.918223 4.199003 197 V 2.958996 4.314862 198 V 2.982171 4.287277 199 V 3.068732 4.546813 200 V 3.097427 4.627217 201 V 3.108404 4.907953 202 V 3.238825 4.934475 203 V 3.251724 4.767688 204 V 3.261277 5.016898 205 V 3.275650 5.054946 206 V 3.282354 5.016152 207 V 3.331360 5.082215 208 V 3.351904 5.038227 209 V 3.377293 5.029234 210 V 3.410728 5.006435 211 V 3.477598 5.272684 212 V 3.534775 5.151399 213 V 3.680661 5.934064 214 V 3.772136 5.721806 215 V 4.080084 10.862765 216 V 4.220028 10.060051 217 V 4.263232 10.555537 218 V 4.370273 10.220695 219 V 4.410483 9.977574 220 V 4.542953 10.358654 221 V 4.544843 10.032471 222 V 4.607695 10.336595 223 V 4.686424 10.274919 224 V 4.862105 10.619033 225 V 5.125848 11.863937 Total kinetic energy from orbitals= 4.958257125099D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.432 0.029 177.343 -1.112 -0.009 130.410 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001746760 -0.021443199 0.021799512 2 8 -0.007363204 0.017403240 -0.001391207 3 6 0.020604414 0.000021140 -0.021320727 4 6 -0.001740112 0.021418984 0.021772811 5 1 -0.003218492 0.005659157 -0.009311785 6 1 -0.000884575 -0.000009942 0.008267481 7 1 -0.007352070 -0.000001723 -0.001528049 8 1 -0.003230829 -0.005666239 -0.009278702 9 8 -0.007324860 -0.017412886 -0.001454182 10 6 0.018890778 0.018649576 0.000127746 11 6 -0.019618851 0.000624006 -0.006893453 12 6 -0.000921950 -0.009004497 0.012797052 13 6 -0.000946242 0.009004680 0.012804008 14 6 -0.019580999 -0.000621516 -0.006900702 15 6 0.018936590 -0.018588674 0.000160618 16 1 0.008778159 0.000373617 -0.003234220 17 1 0.004573266 0.000157723 0.000221820 18 1 -0.000641517 -0.000546998 -0.001831939 19 1 0.008799884 -0.000363763 -0.003228017 20 1 -0.004960912 -0.001845030 -0.004985389 21 1 0.004566746 -0.000192216 0.000224321 22 1 -0.000637720 0.000548390 -0.001844745 23 1 -0.004980746 0.001836168 -0.004972251 ------------------------------------------------------------------- Cartesian Forces: Max 0.021799512 RMS 0.010036547 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015156067 RMS 0.003630559 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04335 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00742 0.01349 0.01372 0.01481 0.01577 Eigenvalues --- 0.01849 0.01955 0.02288 0.02339 0.02501 Eigenvalues --- 0.02866 0.03066 0.03283 0.03285 0.03657 Eigenvalues --- 0.04098 0.04253 0.04689 0.04952 0.05230 Eigenvalues --- 0.05241 0.05361 0.05720 0.06133 0.06362 Eigenvalues --- 0.08173 0.08388 0.08749 0.09428 0.11134 Eigenvalues --- 0.11667 0.12073 0.12669 0.15413 0.16192 Eigenvalues --- 0.16877 0.18770 0.22951 0.23777 0.25410 Eigenvalues --- 0.25939 0.27437 0.28219 0.29698 0.30200 Eigenvalues --- 0.30832 0.31891 0.33113 0.33753 0.34975 Eigenvalues --- 0.34999 0.35868 0.35957 0.38580 0.38715 Eigenvalues --- 0.40527 0.40837 0.43171 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 R2 1 -0.55315 -0.55243 0.18557 -0.18544 0.13845 D35 D2 D10 D9 D96 1 -0.13796 0.13769 0.11665 -0.11655 0.11489 RFO step: Lambda0=4.222250343D-03 Lambda=-1.42695635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03214636 RMS(Int)= 0.00051898 Iteration 2 RMS(Cart)= 0.00053920 RMS(Int)= 0.00021917 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66879 -0.00837 0.00000 -0.02616 -0.02635 2.64243 R2 2.64726 0.00395 0.00000 -0.01716 -0.01660 2.63066 R3 2.02838 0.00200 0.00000 0.00333 0.00333 2.03171 R4 4.05486 0.00087 0.00000 0.17340 0.17357 4.22844 R5 2.74466 -0.01298 0.00000 -0.03729 -0.03733 2.70733 R6 2.07527 -0.00177 0.00000 0.00063 0.00063 2.07591 R7 2.07411 -0.00216 0.00000 -0.00073 -0.00099 2.07311 R8 2.74452 -0.01297 0.00000 -0.03724 -0.03728 2.70724 R9 2.02857 0.00197 0.00000 0.00324 0.00324 2.03181 R10 2.66923 -0.00840 0.00000 -0.02632 -0.02652 2.64271 R11 4.05029 0.00090 0.00000 0.17430 0.17447 4.22476 R12 4.29173 0.00201 0.00000 0.05685 0.05691 4.34864 R13 4.28999 0.00202 0.00000 0.05711 0.05717 4.34716 R14 2.62784 0.01516 0.00000 -0.00324 -0.00349 2.62435 R15 2.65753 -0.01390 0.00000 -0.00264 -0.00317 2.65436 R16 2.05104 0.00115 0.00000 0.00260 0.00260 2.05364 R17 2.84855 0.00288 0.00000 0.00810 0.00822 2.85677 R18 2.05894 -0.00084 0.00000 -0.00169 -0.00169 2.05725 R19 2.91200 0.00323 0.00000 0.02043 0.02035 2.93235 R20 2.09492 -0.00777 0.00000 -0.01725 -0.01710 2.07782 R21 2.09787 -0.00724 0.00000 -0.01597 -0.01597 2.08190 R22 2.84871 0.00287 0.00000 0.00804 0.00816 2.85687 R23 2.09494 -0.00778 0.00000 -0.01727 -0.01712 2.07782 R24 2.09782 -0.00724 0.00000 -0.01595 -0.01595 2.08187 R25 2.62813 0.01513 0.00000 -0.00336 -0.00361 2.62452 R26 2.05906 -0.00088 0.00000 -0.00176 -0.00176 2.05730 R27 2.05098 0.00116 0.00000 0.00263 0.00263 2.05361 A1 1.90613 -0.00240 0.00000 -0.00170 -0.00185 1.90428 A2 1.94106 0.00405 0.00000 0.03590 0.03580 1.97687 A3 1.79106 0.00529 0.00000 0.01989 0.01973 1.81080 A4 2.30155 -0.00517 0.00000 -0.03953 -0.03931 2.26224 A5 1.88058 -0.00066 0.00000 -0.00869 -0.00864 1.87194 A6 1.53231 0.00296 0.00000 0.00531 0.00460 1.53691 A7 1.87451 0.00018 0.00000 -0.00420 -0.00420 1.87031 A8 1.88851 0.00122 0.00000 0.01826 0.01790 1.90641 A9 1.89784 -0.00032 0.00000 0.00801 0.00777 1.90561 A10 1.86177 0.00434 0.00000 0.01032 0.01038 1.87215 A11 2.02285 -0.00533 0.00000 -0.05781 -0.05761 1.96523 A12 1.88857 0.00122 0.00000 0.01825 0.01788 1.90646 A13 1.89792 -0.00032 0.00000 0.00800 0.00776 1.90568 A14 2.30081 -0.00516 0.00000 -0.03930 -0.03909 2.26172 A15 1.90583 -0.00241 0.00000 -0.00166 -0.00181 1.90401 A16 1.88120 -0.00065 0.00000 -0.00877 -0.00872 1.87249 A17 1.94082 0.00404 0.00000 0.03585 0.03576 1.97658 A18 1.53361 0.00296 0.00000 0.00507 0.00436 1.53797 A19 1.79136 0.00530 0.00000 0.01982 0.01966 1.81103 A20 1.81293 -0.00012 0.00000 -0.00166 -0.00167 1.81126 A21 1.81221 -0.00012 0.00000 -0.00153 -0.00155 1.81067 A22 1.07275 -0.00019 0.00000 -0.00560 -0.00579 1.06696 A23 1.87453 0.00020 0.00000 -0.00417 -0.00417 1.87036 A24 2.05856 -0.00017 0.00000 0.00589 0.00565 2.06421 A25 2.11453 -0.00012 0.00000 -0.00873 -0.00881 2.10573 A26 2.09694 -0.00006 0.00000 -0.00189 -0.00204 2.09490 A27 1.66836 0.00670 0.00000 0.03232 0.03209 1.70045 A28 1.69695 -0.00309 0.00000 -0.03404 -0.03411 1.66284 A29 1.71089 0.00004 0.00000 0.00552 0.00605 1.71694 A30 2.09775 -0.00057 0.00000 0.00014 0.00065 2.09840 A31 2.10650 -0.00133 0.00000 -0.01289 -0.01333 2.09317 A32 2.00378 0.00028 0.00000 0.01046 0.01041 2.01419 A33 1.96891 -0.00115 0.00000 -0.00098 -0.00135 1.96757 A34 1.91828 -0.00006 0.00000 0.00342 0.00381 1.92209 A35 1.88368 0.00027 0.00000 -0.00564 -0.00568 1.87800 A36 1.93015 0.00092 0.00000 0.00749 0.00731 1.93745 A37 1.91223 0.00043 0.00000 -0.00306 -0.00278 1.90946 A38 1.84594 -0.00038 0.00000 -0.00166 -0.00179 1.84415 A39 1.96883 -0.00114 0.00000 -0.00096 -0.00133 1.96751 A40 1.93016 0.00091 0.00000 0.00745 0.00727 1.93743 A41 1.91232 0.00044 0.00000 -0.00306 -0.00278 1.90954 A42 1.91816 -0.00006 0.00000 0.00348 0.00386 1.92203 A43 1.88381 0.00026 0.00000 -0.00571 -0.00575 1.87806 A44 1.84592 -0.00037 0.00000 -0.00163 -0.00175 1.84417 A45 1.69750 -0.00310 0.00000 -0.03419 -0.03425 1.66325 A46 1.66937 0.00670 0.00000 0.03216 0.03193 1.70130 A47 1.71093 0.00005 0.00000 0.00544 0.00596 1.71689 A48 2.09755 -0.00056 0.00000 0.00021 0.00072 2.09827 A49 2.00359 0.00028 0.00000 0.01049 0.01044 2.01403 A50 2.10624 -0.00134 0.00000 -0.01284 -0.01328 2.09296 A51 2.05846 -0.00019 0.00000 0.00589 0.00565 2.06411 A52 2.09704 -0.00006 0.00000 -0.00194 -0.00209 2.09495 A53 2.11451 -0.00011 0.00000 -0.00869 -0.00877 2.10574 A54 2.14609 -0.00057 0.00000 0.00476 0.00488 2.15098 A55 2.14670 -0.00056 0.00000 0.00470 0.00482 2.15152 D1 -0.03629 -0.00081 0.00000 -0.01268 -0.01259 -0.04889 D2 -2.71207 0.00639 0.00000 0.00882 0.00909 -2.70298 D3 1.95570 0.00004 0.00000 -0.01361 -0.01359 1.94211 D4 -2.54206 0.00551 0.00000 -0.00494 -0.00486 -2.54692 D5 -0.00024 0.00000 0.00000 0.00005 0.00005 -0.00019 D6 1.93344 0.00468 0.00000 0.01794 0.01768 1.95112 D7 0.00239 0.00000 0.00000 -0.00045 -0.00045 0.00194 D8 2.54421 -0.00551 0.00000 0.00453 0.00446 2.54867 D9 -1.80530 -0.00083 0.00000 0.02242 0.02209 -1.78321 D10 1.80796 0.00082 0.00000 -0.02292 -0.02259 1.78537 D11 -1.93340 -0.00469 0.00000 -0.01793 -0.01768 -1.95108 D12 0.00028 0.00000 0.00000 -0.00005 -0.00005 0.00023 D13 -3.02777 0.00306 0.00000 0.01411 0.01418 -3.01359 D14 -0.90806 0.00328 0.00000 0.01445 0.01436 -0.89370 D15 1.12393 0.00290 0.00000 0.01890 0.01888 1.14282 D16 -1.01718 0.00254 0.00000 0.01788 0.01764 -0.99955 D17 1.10253 0.00276 0.00000 0.01822 0.01782 1.12035 D18 3.13452 0.00238 0.00000 0.02267 0.02234 -3.12632 D19 1.31369 -0.00201 0.00000 -0.02482 -0.02488 1.28881 D20 -2.84978 -0.00178 0.00000 -0.02449 -0.02470 -2.87447 D21 -0.81779 -0.00217 0.00000 -0.02003 -0.02017 -0.83796 D22 2.08609 0.00575 0.00000 0.05605 0.05637 2.14246 D23 -1.98640 -0.00029 0.00000 0.00148 0.00157 -1.98483 D24 0.05765 0.00149 0.00000 0.02046 0.02049 0.07814 D25 0.45639 0.00253 0.00000 0.01358 0.01373 0.47012 D26 1.56496 0.00229 0.00000 0.00726 0.00721 1.57217 D27 2.58749 0.00012 0.00000 0.00315 0.00325 2.59074 D28 -2.58713 -0.00012 0.00000 -0.00317 -0.00327 -2.59040 D29 -1.56446 -0.00228 0.00000 -0.00732 -0.00726 -1.57172 D30 -0.45589 -0.00252 0.00000 -0.01363 -0.01378 -0.46968 D31 -0.05779 -0.00150 0.00000 -0.02043 -0.02046 -0.07825 D32 -2.08619 -0.00575 0.00000 -0.05603 -0.05635 -2.14255 D33 1.98620 0.00029 0.00000 -0.00144 -0.00153 1.98467 D34 0.03668 0.00081 0.00000 0.01260 0.01251 0.04919 D35 2.71022 -0.00639 0.00000 -0.00853 -0.00878 2.70144 D36 -1.95605 -0.00004 0.00000 0.01363 0.01361 -1.94243 D37 -1.10314 -0.00275 0.00000 -0.01809 -0.01770 -1.12084 D38 1.01668 -0.00252 0.00000 -0.01776 -0.01752 0.99916 D39 -3.13506 -0.00236 0.00000 -0.02253 -0.02220 3.12592 D40 2.84927 0.00178 0.00000 0.02453 0.02474 2.87401 D41 -1.31409 0.00201 0.00000 0.02486 0.02492 -1.28917 D42 0.81736 0.00217 0.00000 0.02009 0.02023 0.83759 D43 0.90749 -0.00328 0.00000 -0.01433 -0.01425 0.89325 D44 3.02732 -0.00305 0.00000 -0.01400 -0.01407 3.01325 D45 -1.12442 -0.00289 0.00000 -0.01877 -0.01876 -1.14318 D46 1.20894 0.00075 0.00000 0.02262 0.02272 1.23166 D47 -0.50839 0.00086 0.00000 0.02448 0.02461 -0.48378 D48 -1.21000 -0.00074 0.00000 -0.02243 -0.02252 -1.23252 D49 0.50853 -0.00085 0.00000 -0.02449 -0.02462 0.48391 D50 1.15981 -0.00332 0.00000 -0.01162 -0.01194 1.14787 D51 -0.61562 -0.00368 0.00000 0.00858 0.00839 -0.60722 D52 2.95372 0.00064 0.00000 0.01229 0.01197 2.96569 D53 -1.80845 -0.00100 0.00000 0.01944 0.01929 -1.78916 D54 2.69930 -0.00135 0.00000 0.03964 0.03963 2.73893 D55 -0.01455 0.00296 0.00000 0.04335 0.04320 0.02866 D56 -0.00046 0.00000 0.00000 0.00004 0.00004 -0.00042 D57 -2.97042 0.00231 0.00000 0.03159 0.03188 -2.93854 D58 2.96962 -0.00231 0.00000 -0.03141 -0.03170 2.93792 D59 -0.00034 0.00001 0.00000 0.00014 0.00014 -0.00020 D60 -1.17268 -0.00268 0.00000 -0.02765 -0.02722 -1.19991 D61 0.99018 -0.00235 0.00000 -0.01603 -0.01578 0.97440 D62 2.99537 -0.00268 0.00000 -0.01931 -0.01903 2.97634 D63 0.58662 0.00320 0.00000 -0.01041 -0.01022 0.57639 D64 2.74948 0.00352 0.00000 0.00120 0.00122 2.75070 D65 -1.52851 0.00319 0.00000 -0.00207 -0.00203 -1.53054 D66 -2.95884 -0.00124 0.00000 -0.01922 -0.01908 -2.97792 D67 -0.79597 -0.00092 0.00000 -0.00761 -0.00764 -0.80361 D68 1.20922 -0.00125 0.00000 -0.01089 -0.01089 1.19833 D69 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00006 D70 2.15621 -0.00022 0.00000 0.00942 0.00957 2.16578 D71 -2.09889 0.00011 0.00000 0.00996 0.01001 -2.08888 D72 -2.15620 0.00022 0.00000 -0.00945 -0.00960 -2.16580 D73 -0.00010 0.00000 0.00000 0.00002 0.00001 -0.00009 D74 2.02799 0.00033 0.00000 0.00055 0.00045 2.02844 D75 2.09892 -0.00011 0.00000 -0.00996 -0.01001 2.08891 D76 -2.02816 -0.00033 0.00000 -0.00050 -0.00040 -2.02856 D77 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D78 -1.72194 0.00030 0.00000 -0.02620 -0.02622 -1.74816 D79 0.46332 -0.00057 0.00000 -0.01970 -0.01995 0.44336 D80 2.53217 0.00021 0.00000 -0.02037 -0.02046 2.51171 D81 1.17384 0.00267 0.00000 0.02744 0.02701 1.20085 D82 -0.58695 -0.00320 0.00000 0.01046 0.01028 -0.57667 D83 2.96026 0.00123 0.00000 0.01886 0.01872 2.97898 D84 -0.98889 0.00235 0.00000 0.01582 0.01556 -0.97333 D85 -2.74968 -0.00352 0.00000 -0.00116 -0.00117 -2.75085 D86 0.79753 0.00091 0.00000 0.00724 0.00727 0.80480 D87 -2.99407 0.00267 0.00000 0.01906 0.01878 -2.97530 D88 1.52832 -0.00320 0.00000 0.00209 0.00205 1.53037 D89 -1.20765 0.00124 0.00000 0.01048 0.01049 -1.19716 D90 -0.46355 0.00057 0.00000 0.01974 0.02000 -0.44355 D91 1.72153 -0.00029 0.00000 0.02628 0.02630 1.74783 D92 -2.53249 -0.00021 0.00000 0.02041 0.02051 -2.51199 D93 -1.16032 0.00334 0.00000 0.01181 0.01213 -1.14819 D94 1.80784 0.00100 0.00000 -0.01935 -0.01921 1.78863 D95 0.61633 0.00368 0.00000 -0.00864 -0.00846 0.60787 D96 -2.69870 0.00135 0.00000 -0.03981 -0.03980 -2.73850 D97 -2.95485 -0.00063 0.00000 -0.01189 -0.01158 -2.96642 D98 0.01331 -0.00296 0.00000 -0.04306 -0.04292 -0.02961 Item Value Threshold Converged? Maximum Force 0.015156 0.000450 NO RMS Force 0.003631 0.000300 NO Maximum Displacement 0.122332 0.001800 NO RMS Displacement 0.032147 0.001200 NO Predicted change in Energy=-5.078958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689654 -0.695447 -1.003962 2 8 0 -1.746468 -1.153964 -0.211377 3 6 0 -2.383895 -0.000973 0.351473 4 6 0 -0.689787 0.696637 -1.002731 5 1 0 -0.417807 -1.380287 -1.786913 6 1 0 -3.445728 -0.001017 0.069939 7 1 0 -2.235961 -0.001916 1.438496 8 1 0 -0.419461 1.382516 -1.785369 9 8 0 -1.747042 1.153252 -0.209378 10 6 0 2.073059 -0.701359 -0.677904 11 6 0 1.135522 -1.359951 0.106886 12 6 0 0.709978 -0.776502 1.434988 13 6 0 0.708926 0.775230 1.435526 14 6 0 1.133618 1.360114 0.107725 15 6 0 2.072303 0.703265 -0.677315 16 1 0 -0.274738 -1.171452 1.723660 17 1 0 1.000667 -2.435351 0.004492 18 1 0 2.658073 -1.244581 -1.415243 19 1 0 -0.276358 1.168618 1.724389 20 1 0 1.411504 1.141528 2.200970 21 1 0 0.998210 2.435587 0.006562 22 1 0 2.656856 1.247772 -1.414052 23 1 0 1.413107 -1.142302 2.200187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398315 0.000000 3 C 2.278146 1.432655 0.000000 4 C 1.392084 2.273222 2.278274 0.000000 5 H 1.075137 2.073373 3.215696 2.236632 0.000000 6 H 3.038328 2.072658 1.098522 3.038512 3.810327 7 H 2.972819 2.070966 1.097044 2.972915 3.950805 8 H 2.236411 3.266823 3.215453 1.075188 2.762804 9 O 2.273130 2.307217 1.432610 1.398461 3.267154 10 C 2.781894 3.874440 4.627591 3.113394 2.809851 11 C 2.237592 2.906818 3.780601 2.965224 2.449432 12 C 2.813186 2.981127 3.368605 3.173634 3.466569 13 C 3.173329 3.530303 3.367968 2.812058 4.037313 14 C 2.964035 3.836315 3.779533 2.235648 3.675102 15 C 3.113118 4.271933 4.627317 2.781201 3.431187 16 H 2.799761 2.431186 2.775151 3.330950 3.519688 17 H 2.627058 3.038964 4.183522 3.698848 2.516816 18 H 3.417306 4.567000 5.485371 3.891871 3.101225 19 H 3.330082 3.361963 2.773906 2.798369 4.341217 20 H 4.249816 4.589280 4.373901 3.857078 5.060548 21 H 3.697759 4.523896 4.182634 2.625253 4.447758 22 H 3.891453 5.157909 5.485036 3.416571 4.061930 23 H 3.858478 3.974757 4.374655 4.250005 4.393842 6 7 8 9 10 6 H 0.000000 7 H 1.826605 0.000000 8 H 3.809806 3.950903 0.000000 9 O 2.072653 2.070977 2.073350 0.000000 10 C 5.613089 4.851394 3.432444 4.272267 0.000000 11 C 4.778695 3.870962 3.676918 3.837367 1.388746 12 C 4.442368 3.046072 4.038278 3.530557 2.515541 13 C 4.441682 3.045706 3.466442 2.979998 2.916807 14 C 4.777501 3.870419 2.448747 2.905434 2.397798 15 C 5.612760 4.851297 2.810348 3.874126 1.404624 16 H 3.762963 2.301202 4.342463 3.362821 3.391261 17 H 5.069586 4.295782 4.449324 4.524789 2.149981 18 H 6.403796 5.799967 4.063232 5.158367 1.086739 19 H 3.761669 2.300419 3.519180 2.429526 3.845463 20 H 5.425810 3.897799 4.393337 3.973201 3.481638 21 H 5.068495 4.295547 2.515903 3.037667 3.385886 22 H 6.403377 5.799863 3.101574 4.566672 2.163757 23 H 5.426672 3.898250 5.061390 4.589347 2.985527 11 12 13 14 15 11 C 0.000000 12 C 1.511739 0.000000 13 C 2.550739 1.551733 0.000000 14 C 2.720066 2.550731 1.511790 0.000000 15 C 2.397789 2.916756 2.515567 1.388837 0.000000 16 H 2.153677 1.099537 2.200042 3.317158 3.845497 17 H 1.088649 2.209660 3.527153 3.799196 3.385879 18 H 2.156003 3.483961 4.000712 3.380508 2.163740 19 H 3.317135 2.200024 1.099536 2.153672 3.391304 20 H 3.273951 2.181217 1.101678 2.122893 2.985508 21 H 3.799346 3.527180 2.209618 1.088674 2.149954 22 H 3.380522 4.000631 3.483938 2.156080 1.086725 23 H 2.122813 1.101694 2.181171 3.273927 3.481476 16 17 18 19 20 16 H 0.000000 17 H 2.485888 0.000000 18 H 4.296445 2.486076 0.000000 19 H 2.340071 4.192545 4.928662 0.000000 20 H 2.901916 4.217507 4.508264 1.754065 0.000000 21 H 4.192798 4.870939 4.280223 2.486094 2.580858 22 H 4.928704 4.280260 2.492354 4.296490 3.824994 23 H 1.754066 2.581310 3.825145 2.901901 2.283830 21 22 23 21 H 0.000000 22 H 2.485992 0.000000 23 H 4.217276 4.508002 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698104 -0.695454 -0.994840 2 8 0 -1.743771 -1.153808 -0.187513 3 6 0 -2.373154 -0.000712 0.384107 4 6 0 -0.698088 0.696630 -0.993717 5 1 0 -0.437301 -1.380381 -1.781463 6 1 0 -3.438821 -0.000676 0.117454 7 1 0 -2.210028 -0.001584 1.468955 8 1 0 -0.438671 1.382423 -1.780115 9 8 0 -1.744098 1.153408 -0.185689 10 6 0 2.068900 -0.701604 -0.707458 11 6 0 1.142370 -1.360046 0.090421 12 6 0 0.735500 -0.776453 1.424299 13 6 0 0.734602 0.775280 1.424730 14 6 0 1.140735 1.360020 0.091071 15 6 0 2.068285 0.703020 -0.706971 16 1 0 -0.245119 -1.171286 1.726749 17 1 0 1.005994 -2.435441 -0.009991 18 1 0 2.643491 -1.244940 -1.452866 19 1 0 -0.246507 1.168785 1.727315 20 1 0 1.447854 1.141570 2.180242 21 1 0 1.004027 2.435498 -0.008273 22 1 0 2.642526 1.247413 -1.451856 23 1 0 1.449230 -1.142260 2.179617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070424 1.0594473 0.9901432 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3730803018 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exob3pop_other.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000044 -0.006054 0.000043 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.504729193 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602532 -0.009514407 0.008784901 2 8 -0.003946856 0.005644006 -0.001322467 3 6 0.007001354 0.000006047 -0.007654804 4 6 0.000577508 0.009493433 0.008756705 5 1 -0.001434491 0.002887480 -0.004100527 6 1 -0.000487898 -0.000004105 0.003698633 7 1 -0.003876887 -0.000001359 0.000278008 8 1 -0.001423278 -0.002887843 -0.004086722 9 8 -0.003939434 -0.005643478 -0.001342022 10 6 0.008179776 0.005896877 0.001100932 11 6 -0.008442155 0.000422265 -0.003604671 12 6 0.000189732 -0.002795708 0.004857009 13 6 0.000179431 0.002792824 0.004858833 14 6 -0.008412356 -0.000409871 -0.003591843 15 6 0.008198856 -0.005876597 0.001110846 16 1 0.003344303 -0.000512669 -0.001856190 17 1 0.002403891 -0.000091387 0.000488995 18 1 -0.000666335 -0.000148806 -0.000989787 19 1 0.003356090 0.000521093 -0.001849619 20 1 -0.001560072 -0.000609865 -0.001517614 21 1 0.002392694 0.000079599 0.000488061 22 1 -0.000666349 0.000149024 -0.000995281 23 1 -0.001570056 0.000603447 -0.001511376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514407 RMS 0.004022549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005598007 RMS 0.001382959 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04196 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01361 0.01372 0.01481 0.01571 Eigenvalues --- 0.01812 0.01955 0.02287 0.02332 0.02500 Eigenvalues --- 0.02862 0.03065 0.03283 0.03285 0.03657 Eigenvalues --- 0.04077 0.04251 0.04688 0.04963 0.05228 Eigenvalues --- 0.05242 0.05359 0.05575 0.06133 0.06361 Eigenvalues --- 0.08170 0.08345 0.08766 0.09375 0.11128 Eigenvalues --- 0.11662 0.12065 0.12665 0.15411 0.16197 Eigenvalues --- 0.16874 0.18781 0.22947 0.23774 0.25404 Eigenvalues --- 0.25930 0.27434 0.28215 0.29685 0.30200 Eigenvalues --- 0.30816 0.31890 0.33143 0.33767 0.34975 Eigenvalues --- 0.35000 0.35868 0.35957 0.38580 0.38714 Eigenvalues --- 0.40523 0.40836 0.43116 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 D35 1 -0.55662 -0.55597 0.18170 -0.18160 -0.14248 D2 R2 D10 D9 D96 1 0.14228 0.13468 0.11334 -0.11330 0.11043 RFO step: Lambda0=6.984473490D-04 Lambda=-3.62036804D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02709245 RMS(Int)= 0.00035409 Iteration 2 RMS(Cart)= 0.00034760 RMS(Int)= 0.00016665 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64243 -0.00209 0.00000 -0.01121 -0.01120 2.63123 R2 2.63066 0.00233 0.00000 -0.00762 -0.00721 2.62345 R3 2.03171 0.00078 0.00000 0.00263 0.00263 2.03435 R4 4.22844 0.00087 0.00000 0.12270 0.12284 4.35127 R5 2.70733 -0.00387 0.00000 -0.01446 -0.01457 2.69276 R6 2.07591 -0.00048 0.00000 0.00040 0.00040 2.07631 R7 2.07311 -0.00053 0.00000 0.00221 0.00207 2.07518 R8 2.70724 -0.00386 0.00000 -0.01439 -0.01450 2.69274 R9 2.03181 0.00077 0.00000 0.00254 0.00254 2.03435 R10 2.64271 -0.00209 0.00000 -0.01144 -0.01144 2.63127 R11 4.22476 0.00089 0.00000 0.12523 0.12536 4.35012 R12 4.34864 0.00150 0.00000 0.07064 0.07063 4.41927 R13 4.34716 0.00151 0.00000 0.07142 0.07141 4.41858 R14 2.62435 0.00560 0.00000 -0.00434 -0.00446 2.61989 R15 2.65436 -0.00452 0.00000 0.00329 0.00303 2.65738 R16 2.05364 0.00039 0.00000 0.00138 0.00138 2.05502 R17 2.85677 0.00117 0.00000 0.00493 0.00497 2.86174 R18 2.05725 -0.00025 0.00000 -0.00057 -0.00057 2.05668 R19 2.93235 0.00126 0.00000 0.01150 0.01143 2.94378 R20 2.07782 -0.00233 0.00000 -0.00870 -0.00871 2.06912 R21 2.08190 -0.00225 0.00000 -0.00713 -0.00713 2.07477 R22 2.85687 0.00117 0.00000 0.00484 0.00487 2.86174 R23 2.07782 -0.00233 0.00000 -0.00870 -0.00870 2.06912 R24 2.08187 -0.00225 0.00000 -0.00710 -0.00710 2.07477 R25 2.62452 0.00559 0.00000 -0.00450 -0.00462 2.61990 R26 2.05730 -0.00026 0.00000 -0.00062 -0.00062 2.05668 R27 2.05361 0.00039 0.00000 0.00140 0.00140 2.05502 A1 1.90428 -0.00093 0.00000 -0.00078 -0.00103 1.90325 A2 1.97687 0.00166 0.00000 0.02262 0.02212 1.99899 A3 1.81080 0.00228 0.00000 0.03104 0.03096 1.84176 A4 2.26224 -0.00235 0.00000 -0.03766 -0.03748 2.22476 A5 1.87194 -0.00033 0.00000 -0.00619 -0.00617 1.86577 A6 1.53691 0.00138 0.00000 0.00857 0.00807 1.54498 A7 1.87031 0.00010 0.00000 -0.00280 -0.00295 1.86736 A8 1.90641 0.00050 0.00000 0.01036 0.01028 1.91669 A9 1.90561 -0.00010 0.00000 0.01103 0.01108 1.91669 A10 1.87215 0.00157 0.00000 0.00299 0.00265 1.87480 A11 1.96523 -0.00218 0.00000 -0.04356 -0.04352 1.92171 A12 1.90646 0.00050 0.00000 0.01032 0.01024 1.91670 A13 1.90568 -0.00010 0.00000 0.01097 0.01102 1.91670 A14 2.26172 -0.00235 0.00000 -0.03721 -0.03703 2.22469 A15 1.90401 -0.00094 0.00000 -0.00058 -0.00080 1.90321 A16 1.87249 -0.00033 0.00000 -0.00661 -0.00660 1.86589 A17 1.97658 0.00165 0.00000 0.02278 0.02233 1.99890 A18 1.53797 0.00138 0.00000 0.00774 0.00722 1.54519 A19 1.81103 0.00228 0.00000 0.03080 0.03072 1.84175 A20 1.81126 -0.00016 0.00000 -0.00370 -0.00369 1.80757 A21 1.81067 -0.00016 0.00000 -0.00340 -0.00339 1.80728 A22 1.06696 -0.00022 0.00000 -0.00691 -0.00701 1.05994 A23 1.87036 0.00011 0.00000 -0.00284 -0.00299 1.86737 A24 2.06421 -0.00013 0.00000 0.00325 0.00313 2.06734 A25 2.10573 -0.00009 0.00000 -0.00653 -0.00674 2.09898 A26 2.09490 0.00001 0.00000 -0.00319 -0.00345 2.09145 A27 1.70045 0.00290 0.00000 0.02337 0.02325 1.72370 A28 1.66284 -0.00129 0.00000 -0.02492 -0.02489 1.63795 A29 1.71694 0.00019 0.00000 0.01680 0.01703 1.73397 A30 2.09840 -0.00032 0.00000 0.00057 0.00081 2.09921 A31 2.09317 -0.00068 0.00000 -0.01201 -0.01245 2.08072 A32 2.01419 0.00021 0.00000 0.00482 0.00492 2.01911 A33 1.96757 -0.00038 0.00000 -0.00019 -0.00037 1.96720 A34 1.92209 0.00002 0.00000 -0.00786 -0.00762 1.91447 A35 1.87800 0.00005 0.00000 -0.00051 -0.00054 1.87746 A36 1.93745 0.00029 0.00000 0.01059 0.01046 1.94791 A37 1.90946 0.00016 0.00000 -0.00212 -0.00196 1.90750 A38 1.84415 -0.00013 0.00000 -0.00024 -0.00030 1.84385 A39 1.96751 -0.00038 0.00000 -0.00016 -0.00033 1.96717 A40 1.93743 0.00029 0.00000 0.01060 0.01047 1.94790 A41 1.90954 0.00016 0.00000 -0.00217 -0.00202 1.90752 A42 1.92203 0.00003 0.00000 -0.00780 -0.00756 1.91446 A43 1.87806 0.00004 0.00000 -0.00056 -0.00060 1.87746 A44 1.84417 -0.00013 0.00000 -0.00024 -0.00030 1.84387 A45 1.66325 -0.00130 0.00000 -0.02525 -0.02521 1.63804 A46 1.70130 0.00289 0.00000 0.02281 0.02269 1.72398 A47 1.71689 0.00019 0.00000 0.01665 0.01687 1.73376 A48 2.09827 -0.00032 0.00000 0.00071 0.00094 2.09921 A49 2.01403 0.00021 0.00000 0.00494 0.00504 2.01907 A50 2.09296 -0.00069 0.00000 -0.01184 -0.01227 2.08068 A51 2.06411 -0.00014 0.00000 0.00335 0.00323 2.06734 A52 2.09495 0.00001 0.00000 -0.00325 -0.00351 2.09144 A53 2.10574 -0.00009 0.00000 -0.00656 -0.00677 2.09897 A54 2.15098 0.00004 0.00000 0.00489 0.00468 2.15566 A55 2.15152 0.00004 0.00000 0.00462 0.00442 2.15594 D1 -0.04889 -0.00056 0.00000 -0.02687 -0.02689 -0.07578 D2 -2.70298 0.00280 0.00000 0.01063 0.01118 -2.69180 D3 1.94211 -0.00022 0.00000 -0.01909 -0.01903 1.92308 D4 -2.54692 0.00247 0.00000 0.01857 0.01844 -2.52848 D5 -0.00019 0.00000 0.00000 0.00025 0.00025 0.00007 D6 1.95112 0.00203 0.00000 0.03240 0.03222 1.98334 D7 0.00194 0.00000 0.00000 -0.00152 -0.00151 0.00043 D8 2.54867 -0.00247 0.00000 -0.01984 -0.01969 2.52898 D9 -1.78321 -0.00044 0.00000 0.01231 0.01227 -1.77093 D10 1.78537 0.00044 0.00000 -0.01396 -0.01392 1.77146 D11 -1.95108 -0.00203 0.00000 -0.03228 -0.03210 -1.98318 D12 0.00023 0.00000 0.00000 -0.00013 -0.00014 0.00009 D13 -3.01359 0.00120 0.00000 0.00116 0.00125 -3.01234 D14 -0.89370 0.00114 0.00000 0.00092 0.00091 -0.89278 D15 1.14282 0.00112 0.00000 0.00358 0.00347 1.14628 D16 -0.99955 0.00105 0.00000 0.01196 0.01184 -0.98771 D17 1.12035 0.00100 0.00000 0.01173 0.01150 1.13185 D18 -3.12632 0.00098 0.00000 0.01439 0.01405 -3.11227 D19 1.28881 -0.00102 0.00000 -0.02650 -0.02654 1.26228 D20 -2.87447 -0.00107 0.00000 -0.02674 -0.02688 -2.90135 D21 -0.83796 -0.00109 0.00000 -0.02407 -0.02432 -0.86228 D22 2.14246 0.00275 0.00000 0.06239 0.06246 2.20492 D23 -1.98483 0.00030 0.00000 0.02218 0.02219 -1.96264 D24 0.07814 0.00100 0.00000 0.04284 0.04300 0.12114 D25 0.47012 0.00102 0.00000 0.01207 0.01212 0.48224 D26 1.57217 0.00075 0.00000 0.00381 0.00378 1.57594 D27 2.59074 0.00014 0.00000 0.00408 0.00412 2.59485 D28 -2.59040 -0.00014 0.00000 -0.00419 -0.00423 -2.59463 D29 -1.57172 -0.00075 0.00000 -0.00401 -0.00398 -1.57570 D30 -0.46968 -0.00102 0.00000 -0.01227 -0.01232 -0.48200 D31 -0.07825 -0.00100 0.00000 -0.04269 -0.04285 -0.12110 D32 -2.14255 -0.00275 0.00000 -0.06227 -0.06233 -2.20487 D33 1.98467 -0.00030 0.00000 -0.02199 -0.02201 1.96267 D34 0.04919 0.00056 0.00000 0.02647 0.02649 0.07568 D35 2.70144 -0.00280 0.00000 -0.00954 -0.01006 2.69138 D36 -1.94243 0.00022 0.00000 0.01919 0.01913 -1.92330 D37 -1.12084 -0.00099 0.00000 -0.01145 -0.01122 -1.13206 D38 0.99916 -0.00104 0.00000 -0.01174 -0.01160 0.98756 D39 3.12592 -0.00097 0.00000 -0.01415 -0.01382 3.11211 D40 2.87401 0.00107 0.00000 0.02696 0.02710 2.90111 D41 -1.28917 0.00102 0.00000 0.02668 0.02672 -1.26245 D42 0.83759 0.00109 0.00000 0.02427 0.02451 0.86210 D43 0.89325 -0.00114 0.00000 -0.00068 -0.00067 0.89257 D44 3.01325 -0.00119 0.00000 -0.00096 -0.00105 3.01220 D45 -1.14318 -0.00112 0.00000 -0.00338 -0.00326 -1.14644 D46 1.23166 0.00049 0.00000 0.02953 0.02953 1.26119 D47 -0.48378 0.00063 0.00000 0.03268 0.03266 -0.45112 D48 -1.23252 -0.00049 0.00000 -0.02915 -0.02915 -1.26167 D49 0.48391 -0.00063 0.00000 -0.03280 -0.03278 0.45113 D50 1.14787 -0.00142 0.00000 -0.00848 -0.00860 1.13928 D51 -0.60722 -0.00161 0.00000 0.00642 0.00631 -0.60091 D52 2.96569 0.00042 0.00000 0.02276 0.02246 2.98815 D53 -1.78916 -0.00027 0.00000 0.02751 0.02749 -1.76167 D54 2.73893 -0.00045 0.00000 0.04241 0.04240 2.78133 D55 0.02866 0.00158 0.00000 0.05875 0.05855 0.08721 D56 -0.00042 0.00000 0.00000 0.00030 0.00030 -0.00012 D57 -2.93854 0.00116 0.00000 0.03637 0.03653 -2.90201 D58 2.93792 -0.00116 0.00000 -0.03587 -0.03603 2.90189 D59 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D60 -1.19991 -0.00110 0.00000 -0.01961 -0.01940 -1.21930 D61 0.97440 -0.00098 0.00000 -0.01186 -0.01179 0.96261 D62 2.97634 -0.00110 0.00000 -0.01650 -0.01636 2.95999 D63 0.57639 0.00145 0.00000 -0.00728 -0.00716 0.56923 D64 2.75070 0.00157 0.00000 0.00046 0.00044 2.75114 D65 -1.53054 0.00145 0.00000 -0.00417 -0.00412 -1.53467 D66 -2.97792 -0.00070 0.00000 -0.02685 -0.02685 -3.00476 D67 -0.80361 -0.00058 0.00000 -0.01911 -0.01924 -0.82285 D68 1.19833 -0.00070 0.00000 -0.02374 -0.02381 1.17452 D69 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D70 2.16578 -0.00003 0.00000 -0.00240 -0.00233 2.16345 D71 -2.08888 0.00008 0.00000 0.00216 0.00220 -2.08668 D72 -2.16580 0.00003 0.00000 0.00225 0.00217 -2.16364 D73 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D74 2.02844 0.00011 0.00000 0.00454 0.00451 2.03294 D75 2.08891 -0.00008 0.00000 -0.00234 -0.00239 2.08652 D76 -2.02856 -0.00010 0.00000 -0.00462 -0.00458 -2.03314 D77 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D78 -1.74816 -0.00022 0.00000 -0.02824 -0.02827 -1.77643 D79 0.44336 -0.00048 0.00000 -0.02658 -0.02681 0.41656 D80 2.51171 -0.00021 0.00000 -0.02366 -0.02377 2.48793 D81 1.20085 0.00109 0.00000 0.01911 0.01890 1.21975 D82 -0.57667 -0.00145 0.00000 0.00761 0.00750 -0.56917 D83 2.97898 0.00070 0.00000 0.02604 0.02603 3.00501 D84 -0.97333 0.00097 0.00000 0.01129 0.01121 -0.96212 D85 -2.75085 -0.00157 0.00000 -0.00021 -0.00019 -2.75104 D86 0.80480 0.00057 0.00000 0.01821 0.01834 0.82314 D87 -2.97530 0.00109 0.00000 0.01592 0.01578 -2.95952 D88 1.53037 -0.00145 0.00000 0.00442 0.00438 1.53475 D89 -1.19716 0.00069 0.00000 0.02285 0.02291 -1.17426 D90 -0.44355 0.00048 0.00000 0.02680 0.02703 -0.41653 D91 1.74783 0.00022 0.00000 0.02856 0.02859 1.77642 D92 -2.51199 0.00021 0.00000 0.02395 0.02405 -2.48794 D93 -1.14819 0.00143 0.00000 0.00867 0.00879 -1.13940 D94 1.78863 0.00027 0.00000 -0.02722 -0.02721 1.76142 D95 0.60787 0.00161 0.00000 -0.00693 -0.00681 0.60106 D96 -2.73850 0.00045 0.00000 -0.04282 -0.04281 -2.78130 D97 -2.96642 -0.00042 0.00000 -0.02206 -0.02177 -2.98820 D98 -0.02961 -0.00158 0.00000 -0.05796 -0.05777 -0.08738 Item Value Threshold Converged? Maximum Force 0.005598 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.116181 0.001800 NO RMS Displacement 0.027051 0.001200 NO Predicted change in Energy=-1.619123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730647 -0.693790 -1.002902 2 8 0 -1.796417 -1.149040 -0.231139 3 6 0 -2.414192 -0.001080 0.344199 4 6 0 -0.731077 0.694478 -1.002007 5 1 0 -0.452557 -1.348074 -1.811292 6 1 0 -3.488463 -0.001251 0.113640 7 1 0 -2.261497 -0.001785 1.431670 8 1 0 -0.453727 1.349915 -1.809720 9 8 0 -1.797110 1.148030 -0.229566 10 6 0 2.111521 -0.702046 -0.658787 11 6 0 1.168791 -1.363311 0.113259 12 6 0 0.720175 -0.779442 1.436571 13 6 0 0.719366 0.778337 1.437272 14 6 0 1.167475 1.363832 0.114507 15 6 0 2.110892 0.704179 -0.658086 16 1 0 -0.261784 -1.183272 1.704054 17 1 0 1.061904 -2.441745 0.013002 18 1 0 2.678896 -1.242373 -1.412921 19 1 0 -0.263050 1.180888 1.705011 20 1 0 1.408849 1.141096 2.210868 21 1 0 1.059690 2.442277 0.015317 22 1 0 2.677785 1.245754 -1.411687 23 1 0 1.410105 -1.142158 2.209790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392386 0.000000 3 C 2.264697 1.424946 0.000000 4 C 1.388268 2.264453 2.264718 0.000000 5 H 1.076530 2.083857 3.210692 2.214618 0.000000 6 H 3.054804 2.073478 1.098734 3.054814 3.838752 7 H 2.957957 2.073023 1.098139 2.957998 3.949881 8 H 2.214581 3.246462 3.210604 1.076532 2.697990 9 O 2.264441 2.297071 1.424939 1.392409 3.246570 10 C 2.862936 3.956598 4.688220 3.185662 2.884462 11 C 2.302594 2.992822 3.840153 3.014600 2.516525 12 C 2.839585 3.041561 3.409307 3.197692 3.499608 13 C 3.197522 3.581557 3.409030 2.839173 4.055638 14 C 3.014179 3.901109 3.839802 2.301986 3.699682 15 C 3.185523 4.345546 4.688107 2.862719 3.480359 16 H 2.790526 2.470069 2.807070 3.327003 3.524374 17 H 2.701971 3.146537 4.260256 3.752455 2.611084 18 H 3.477648 4.629659 5.528817 3.943115 3.158460 19 H 3.326538 3.395359 2.806469 2.789909 4.335430 20 H 4.274642 4.634852 4.405072 3.886041 5.083166 21 H 3.751931 4.595177 4.259814 2.701221 4.471035 22 H 3.942885 5.210300 5.528649 3.477367 4.084933 23 H 3.886546 4.029884 4.405421 4.274755 4.436329 6 7 8 9 10 6 H 0.000000 7 H 1.800736 0.000000 8 H 3.838566 3.949903 0.000000 9 O 2.073479 2.073026 2.083824 0.000000 10 C 5.696278 4.897311 3.480760 4.345620 0.000000 11 C 4.852343 3.919035 3.700271 3.901402 1.386385 12 C 4.479772 3.081418 4.055935 3.581604 2.516417 13 C 4.479463 3.081261 3.499401 3.041000 2.919433 14 C 4.851929 3.918887 2.516176 2.992277 2.399387 15 C 5.696136 4.897269 2.884529 3.956401 1.406226 16 H 3.786561 2.338579 4.335953 3.395745 3.383367 17 H 5.164493 4.360163 4.471704 4.595573 2.139987 18 H 6.473568 5.834230 4.085429 5.210469 1.087468 19 H 3.785923 2.338210 3.523956 2.469213 3.843379 20 H 5.448577 3.922342 4.435981 4.029136 3.482218 21 H 5.163933 4.360021 2.610450 3.145847 3.383420 22 H 6.473350 5.834170 3.158425 4.629433 2.163664 23 H 5.448989 3.922573 5.083381 4.634830 2.985701 11 12 13 14 15 11 C 0.000000 12 C 1.514369 0.000000 13 C 2.557665 1.557780 0.000000 14 C 2.727143 2.557646 1.514369 0.000000 15 C 2.399383 2.919385 2.516420 1.386390 0.000000 16 H 2.146996 1.094929 2.209466 3.325233 3.843406 17 H 1.088346 2.215080 3.537627 3.808394 3.383426 18 H 2.150411 3.488624 4.005824 3.377830 2.163671 19 H 3.325175 2.209454 1.094930 2.146991 3.383352 20 H 3.275614 2.182264 1.097921 2.121933 2.985742 21 H 3.808411 3.537613 2.215056 1.088347 2.139972 22 H 3.377831 4.005774 3.488617 2.150407 1.087468 23 H 2.121929 1.097923 2.182247 3.275525 3.482064 16 17 18 19 20 16 H 0.000000 17 H 2.489089 0.000000 18 H 4.285630 2.467065 0.000000 19 H 2.364161 4.212110 4.924301 0.000000 20 H 2.906985 4.217551 4.519490 1.747203 0.000000 21 H 4.212212 4.884023 4.270636 2.489138 2.575932 22 H 4.924335 4.270651 2.488128 4.285618 3.839799 23 H 1.747190 2.576053 3.839779 2.907024 2.283255 21 22 23 21 H 0.000000 22 H 2.467030 0.000000 23 H 4.217425 4.519317 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745966 -0.693977 -0.983570 2 8 0 -1.791233 -1.148609 -0.183904 3 6 0 -2.393379 -0.000237 0.406973 4 6 0 -0.745996 0.694291 -0.983246 5 1 0 -0.489372 -1.348673 -1.798708 6 1 0 -3.473333 -0.000201 0.204695 7 1 0 -2.212188 -0.000538 1.490060 8 1 0 -0.489769 1.349317 -1.798236 9 8 0 -1.791261 1.148462 -0.183276 10 6 0 2.104253 -0.702893 -0.714183 11 6 0 1.181937 -1.363574 0.082622 12 6 0 0.768373 -0.779034 1.417010 13 6 0 0.768006 0.778745 1.417080 14 6 0 1.181393 1.363569 0.082762 15 6 0 2.104024 0.703332 -0.714055 16 1 0 -0.206335 -1.182477 1.710349 17 1 0 1.072163 -2.442019 -0.014343 18 1 0 2.651488 -1.243691 -1.482726 19 1 0 -0.206933 1.181684 1.710348 20 1 0 1.477658 1.141628 2.172157 21 1 0 1.071335 2.442003 -0.014016 22 1 0 2.651085 1.244437 -1.482505 23 1 0 1.478267 -1.141626 2.172002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9110834 1.0259429 0.9602879 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3310259286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exob3pop_other.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000181 -0.005002 0.000076 Ang= 0.57 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=329173426. 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) = -500.506452899 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467030 -0.001294311 0.001054329 2 8 -0.001306097 0.000042357 -0.000321676 3 6 -0.000119344 -0.000001879 -0.000634384 4 6 0.000470117 0.001288587 0.001053249 5 1 -0.000251420 0.000350681 -0.000513439 6 1 -0.000046183 -0.000000913 0.000214074 7 1 -0.000232231 0.000000137 0.000348165 8 1 -0.000246718 -0.000350014 -0.000517700 9 8 -0.001313185 -0.000044234 -0.000328107 10 6 0.001261567 0.000219310 0.000022742 11 6 -0.000901861 -0.000058417 -0.000519288 12 6 0.000443710 0.000045506 0.000428445 13 6 0.000443847 -0.000048461 0.000435084 14 6 -0.000909229 0.000070000 -0.000510548 15 6 0.001277344 -0.000219832 0.000008931 16 1 0.000204695 -0.000216316 -0.000416386 17 1 0.000275369 -0.000079339 0.000315900 18 1 -0.000001693 0.000008642 -0.000051828 19 1 0.000211360 0.000219840 -0.000414560 20 1 -0.000002045 -0.000012195 0.000039401 21 1 0.000278118 0.000080088 0.000318593 22 1 -0.000001063 -0.000008719 -0.000050962 23 1 -0.000002091 0.000009480 0.000039966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313185 RMS 0.000515765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966259 RMS 0.000239555 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04116 0.00051 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01372 0.01417 0.01480 0.01525 Eigenvalues --- 0.01765 0.01954 0.02286 0.02329 0.02499 Eigenvalues --- 0.02856 0.03065 0.03279 0.03282 0.03656 Eigenvalues --- 0.04036 0.04247 0.04685 0.04971 0.05224 Eigenvalues --- 0.05234 0.05356 0.05420 0.06137 0.06359 Eigenvalues --- 0.08160 0.08287 0.08770 0.09300 0.11109 Eigenvalues --- 0.11644 0.12039 0.12654 0.15403 0.16187 Eigenvalues --- 0.16865 0.18770 0.22901 0.23768 0.25390 Eigenvalues --- 0.25896 0.27432 0.28195 0.29663 0.30199 Eigenvalues --- 0.30798 0.31879 0.33144 0.33760 0.34975 Eigenvalues --- 0.35000 0.35867 0.35956 0.38580 0.38713 Eigenvalues --- 0.40515 0.40819 0.43029 Eigenvectors required to have negative eigenvalues: R11 R4 D8 D4 D2 1 -0.55871 -0.55839 -0.17879 0.17873 0.14477 D35 R2 D9 D10 D51 1 -0.14476 0.13280 -0.11101 0.11083 -0.10570 RFO step: Lambda0=2.222528203D-06 Lambda=-2.07503602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00848439 RMS(Int)= 0.00008640 Iteration 2 RMS(Cart)= 0.00007888 RMS(Int)= 0.00004949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63123 0.00052 0.00000 0.00099 0.00106 2.63229 R2 2.62345 0.00083 0.00000 0.00190 0.00198 2.62543 R3 2.03435 0.00011 0.00000 0.00053 0.00053 2.03488 R4 4.35127 0.00063 0.00000 0.02121 0.02123 4.37250 R5 2.69276 -0.00014 0.00000 0.00075 0.00072 2.69348 R6 2.07631 0.00000 0.00000 -0.00095 -0.00095 2.07536 R7 2.07518 0.00025 0.00000 0.00180 0.00184 2.07703 R8 2.69274 -0.00014 0.00000 0.00077 0.00074 2.69349 R9 2.03435 0.00011 0.00000 0.00052 0.00052 2.03487 R10 2.63127 0.00052 0.00000 0.00094 0.00101 2.63228 R11 4.35012 0.00063 0.00000 0.02221 0.02223 4.37236 R12 4.41927 0.00049 0.00000 -0.00930 -0.00931 4.40997 R13 4.41858 0.00049 0.00000 -0.00880 -0.00881 4.40977 R14 2.61989 0.00095 0.00000 0.00049 0.00049 2.62038 R15 2.65738 -0.00006 0.00000 0.00182 0.00182 2.65921 R16 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R17 2.86174 0.00008 0.00000 0.00076 0.00072 2.86246 R18 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R19 2.94378 -0.00003 0.00000 0.00035 0.00030 2.94407 R20 2.06912 0.00016 0.00000 -0.00016 -0.00022 2.06889 R21 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R22 2.86174 0.00009 0.00000 0.00075 0.00071 2.86245 R23 2.06912 0.00016 0.00000 -0.00016 -0.00022 2.06890 R24 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R25 2.61990 0.00097 0.00000 0.00047 0.00048 2.62037 R26 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R27 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 A1 1.90325 -0.00016 0.00000 -0.00084 -0.00096 1.90229 A2 1.99899 0.00010 0.00000 -0.00075 -0.00081 1.99818 A3 1.84176 0.00052 0.00000 0.01913 0.01917 1.86093 A4 2.22476 -0.00023 0.00000 -0.00775 -0.00775 2.21701 A5 1.86577 -0.00010 0.00000 -0.00129 -0.00130 1.86447 A6 1.54498 0.00013 0.00000 -0.00019 -0.00023 1.54475 A7 1.86736 -0.00004 0.00000 -0.00126 -0.00151 1.86585 A8 1.91669 -0.00005 0.00000 -0.00020 -0.00016 1.91653 A9 1.91669 -0.00022 0.00000 0.00259 0.00272 1.91941 A10 1.87480 0.00037 0.00000 -0.00172 -0.00198 1.87282 A11 1.92171 0.00017 0.00000 -0.00298 -0.00305 1.91866 A12 1.91670 -0.00005 0.00000 -0.00021 -0.00017 1.91653 A13 1.91670 -0.00022 0.00000 0.00258 0.00271 1.91941 A14 2.22469 -0.00023 0.00000 -0.00765 -0.00765 2.21704 A15 1.90321 -0.00016 0.00000 -0.00079 -0.00090 1.90231 A16 1.86589 -0.00010 0.00000 -0.00141 -0.00142 1.86447 A17 1.99890 0.00010 0.00000 -0.00065 -0.00070 1.99821 A18 1.54519 0.00013 0.00000 -0.00047 -0.00051 1.54468 A19 1.84175 0.00052 0.00000 0.01909 0.01913 1.86088 A20 1.80757 0.00012 0.00000 0.01562 0.01557 1.82314 A21 1.80728 0.00013 0.00000 0.01582 0.01576 1.82304 A22 1.05994 -0.00017 0.00000 0.00510 0.00509 1.06503 A23 1.86737 -0.00004 0.00000 -0.00128 -0.00153 1.86584 A24 2.06734 -0.00010 0.00000 0.00021 0.00021 2.06755 A25 2.09898 0.00007 0.00000 0.00010 0.00010 2.09908 A26 2.09145 0.00001 0.00000 -0.00059 -0.00059 2.09086 A27 1.72370 0.00057 0.00000 0.00461 0.00463 1.72833 A28 1.63795 -0.00026 0.00000 -0.00357 -0.00359 1.63436 A29 1.73397 0.00001 0.00000 0.00593 0.00593 1.73990 A30 2.09921 -0.00011 0.00000 -0.00064 -0.00064 2.09857 A31 2.08072 -0.00004 0.00000 -0.00058 -0.00061 2.08011 A32 2.01911 0.00000 0.00000 -0.00187 -0.00186 2.01725 A33 1.96720 0.00007 0.00000 0.00044 0.00045 1.96764 A34 1.91447 0.00000 0.00000 -0.00502 -0.00505 1.90942 A35 1.87746 -0.00004 0.00000 0.00164 0.00166 1.87911 A36 1.94791 -0.00006 0.00000 0.00260 0.00260 1.95051 A37 1.90750 0.00000 0.00000 0.00003 0.00001 1.90751 A38 1.84385 0.00003 0.00000 0.00032 0.00034 1.84418 A39 1.96717 0.00007 0.00000 0.00046 0.00047 1.96764 A40 1.94790 -0.00006 0.00000 0.00263 0.00263 1.95053 A41 1.90752 0.00000 0.00000 0.00001 -0.00001 1.90751 A42 1.91446 0.00000 0.00000 -0.00503 -0.00506 1.90940 A43 1.87746 -0.00004 0.00000 0.00164 0.00166 1.87912 A44 1.84387 0.00003 0.00000 0.00030 0.00032 1.84418 A45 1.63804 -0.00026 0.00000 -0.00366 -0.00368 1.63435 A46 1.72398 0.00057 0.00000 0.00435 0.00438 1.72836 A47 1.73376 0.00002 0.00000 0.00602 0.00602 1.73978 A48 2.09921 -0.00011 0.00000 -0.00062 -0.00062 2.09859 A49 2.01907 0.00000 0.00000 -0.00182 -0.00181 2.01726 A50 2.08068 -0.00004 0.00000 -0.00053 -0.00057 2.08012 A51 2.06734 -0.00010 0.00000 0.00022 0.00022 2.06756 A52 2.09144 0.00001 0.00000 -0.00058 -0.00058 2.09086 A53 2.09897 0.00007 0.00000 0.00010 0.00011 2.09907 A54 2.15566 0.00021 0.00000 -0.00240 -0.00243 2.15323 A55 2.15594 0.00020 0.00000 -0.00260 -0.00263 2.15331 D1 -0.07578 -0.00013 0.00000 -0.02532 -0.02533 -0.10111 D2 -2.69180 0.00039 0.00000 -0.00869 -0.00865 -2.70045 D3 1.92308 -0.00005 0.00000 -0.01752 -0.01747 1.90561 D4 -2.52848 0.00047 0.00000 0.01572 0.01572 -2.51276 D5 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 D6 1.98334 0.00048 0.00000 0.02110 0.02111 2.00445 D7 0.00043 0.00000 0.00000 -0.00051 -0.00051 -0.00007 D8 2.52898 -0.00047 0.00000 -0.01623 -0.01623 2.51275 D9 -1.77093 0.00001 0.00000 0.00487 0.00489 -1.76605 D10 1.77146 -0.00001 0.00000 -0.00546 -0.00547 1.76598 D11 -1.98318 -0.00048 0.00000 -0.02118 -0.02120 -2.00438 D12 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D13 -3.01234 0.00010 0.00000 -0.00563 -0.00560 -3.01795 D14 -0.89278 0.00003 0.00000 -0.00628 -0.00627 -0.89905 D15 1.14628 -0.00003 0.00000 -0.00803 -0.00803 1.13825 D16 -0.98771 0.00012 0.00000 0.00188 0.00188 -0.98583 D17 1.13185 0.00005 0.00000 0.00123 0.00122 1.13307 D18 -3.11227 -0.00001 0.00000 -0.00052 -0.00054 -3.11281 D19 1.26228 -0.00010 0.00000 -0.00673 -0.00673 1.25555 D20 -2.90135 -0.00017 0.00000 -0.00738 -0.00739 -2.90874 D21 -0.86228 -0.00022 0.00000 -0.00913 -0.00916 -0.87144 D22 2.20492 0.00037 0.00000 0.03913 0.03907 2.24399 D23 -1.96264 0.00041 0.00000 0.03697 0.03692 -1.92572 D24 0.12114 0.00024 0.00000 0.04052 0.04054 0.16168 D25 0.48224 0.00016 0.00000 -0.00454 -0.00470 0.47754 D26 1.57594 0.00002 0.00000 0.00537 0.00538 1.58133 D27 2.59485 0.00007 0.00000 -0.00503 -0.00511 2.58974 D28 -2.59463 -0.00007 0.00000 0.00488 0.00497 -2.58966 D29 -1.57570 -0.00002 0.00000 -0.00554 -0.00555 -1.58124 D30 -0.48200 -0.00016 0.00000 0.00438 0.00454 -0.47746 D31 -0.12110 -0.00024 0.00000 -0.04052 -0.04054 -0.16164 D32 -2.20487 -0.00037 0.00000 -0.03914 -0.03908 -2.24395 D33 1.96267 -0.00041 0.00000 -0.03696 -0.03691 1.92575 D34 0.07568 0.00013 0.00000 0.02533 0.02533 0.10101 D35 2.69138 -0.00039 0.00000 0.00913 0.00909 2.70047 D36 -1.92330 0.00005 0.00000 0.01765 0.01760 -1.90570 D37 -1.13206 -0.00004 0.00000 -0.00105 -0.00104 -1.13311 D38 0.98756 -0.00011 0.00000 -0.00174 -0.00175 0.98581 D39 3.11211 0.00001 0.00000 0.00066 0.00068 3.11278 D40 2.90111 0.00017 0.00000 0.00758 0.00759 2.90870 D41 -1.26245 0.00010 0.00000 0.00689 0.00689 -1.25556 D42 0.86210 0.00022 0.00000 0.00929 0.00931 0.87141 D43 0.89257 -0.00003 0.00000 0.00645 0.00644 0.89901 D44 3.01220 -0.00010 0.00000 0.00576 0.00573 3.01793 D45 -1.14644 0.00003 0.00000 0.00816 0.00816 -1.13828 D46 1.26119 0.00019 0.00000 0.01874 0.01878 1.27996 D47 -0.45112 0.00014 0.00000 0.00790 0.00786 -0.44326 D48 -1.26167 -0.00019 0.00000 -0.01845 -0.01848 -1.28015 D49 0.45113 -0.00014 0.00000 -0.00794 -0.00790 0.44323 D50 1.13928 -0.00022 0.00000 -0.00141 -0.00142 1.13786 D51 -0.60091 -0.00024 0.00000 0.00013 0.00014 -0.60077 D52 2.98815 0.00014 0.00000 0.00835 0.00835 2.99650 D53 -1.76167 -0.00012 0.00000 -0.00002 -0.00003 -1.76169 D54 2.78133 -0.00014 0.00000 0.00152 0.00154 2.78286 D55 0.08721 0.00024 0.00000 0.00974 0.00974 0.09695 D56 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00001 D57 -2.90201 0.00009 0.00000 0.00129 0.00130 -2.90071 D58 2.90189 -0.00009 0.00000 -0.00116 -0.00116 2.90073 D59 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D60 -1.21930 -0.00022 0.00000 -0.00326 -0.00327 -1.22257 D61 0.96261 -0.00025 0.00000 -0.00336 -0.00339 0.95922 D62 2.95999 -0.00023 0.00000 -0.00467 -0.00468 2.95530 D63 0.56923 0.00028 0.00000 -0.00015 -0.00016 0.56908 D64 2.75114 0.00025 0.00000 -0.00026 -0.00027 2.75087 D65 -1.53467 0.00026 0.00000 -0.00156 -0.00157 -1.53623 D66 -3.00476 -0.00010 0.00000 -0.00779 -0.00779 -3.01255 D67 -0.82285 -0.00013 0.00000 -0.00789 -0.00790 -0.83075 D68 1.17452 -0.00012 0.00000 -0.00920 -0.00920 1.16533 D69 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D70 2.16345 0.00001 0.00000 -0.00426 -0.00429 2.15916 D71 -2.08668 0.00001 0.00000 -0.00234 -0.00236 -2.08904 D72 -2.16364 -0.00001 0.00000 0.00432 0.00435 -2.15928 D73 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D74 2.03294 0.00000 0.00000 0.00196 0.00197 2.03492 D75 2.08652 0.00000 0.00000 0.00238 0.00240 2.08892 D76 -2.03314 0.00000 0.00000 -0.00190 -0.00191 -2.03505 D77 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00007 D78 -1.77643 -0.00016 0.00000 -0.00613 -0.00608 -1.78252 D79 0.41656 -0.00011 0.00000 -0.00741 -0.00738 0.40918 D80 2.48793 -0.00013 0.00000 -0.00579 -0.00576 2.48217 D81 1.21975 0.00021 0.00000 0.00293 0.00295 1.22269 D82 -0.56917 -0.00028 0.00000 0.00018 0.00018 -0.56899 D83 3.00501 0.00010 0.00000 0.00753 0.00752 3.01253 D84 -0.96212 0.00024 0.00000 0.00299 0.00302 -0.95910 D85 -2.75104 -0.00025 0.00000 0.00024 0.00026 -2.75078 D86 0.82314 0.00013 0.00000 0.00759 0.00760 0.83074 D87 -2.95952 0.00023 0.00000 0.00432 0.00434 -2.95518 D88 1.53475 -0.00026 0.00000 0.00157 0.00158 1.53632 D89 -1.17426 0.00012 0.00000 0.00892 0.00892 -1.16534 D90 -0.41653 0.00012 0.00000 0.00746 0.00742 -0.40911 D91 1.77642 0.00016 0.00000 0.00621 0.00616 1.78258 D92 -2.48794 0.00013 0.00000 0.00586 0.00583 -2.48211 D93 -1.13940 0.00022 0.00000 0.00149 0.00150 -1.13791 D94 1.76142 0.00012 0.00000 0.00022 0.00023 1.76165 D95 0.60106 0.00024 0.00000 -0.00032 -0.00033 0.60074 D96 -2.78130 0.00014 0.00000 -0.00159 -0.00160 -2.78290 D97 -2.98820 -0.00014 0.00000 -0.00823 -0.00823 -2.99643 D98 -0.08738 -0.00024 0.00000 -0.00950 -0.00950 -0.09688 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.042448 0.001800 NO RMS Displacement 0.008471 0.001200 NO Predicted change in Energy=-1.045250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738603 -0.694428 -1.001388 2 8 0 -1.818753 -1.148590 -0.248189 3 6 0 -2.424084 -0.001134 0.342128 4 6 0 -0.739131 0.694889 -1.000634 5 1 0 -0.457422 -1.342301 -1.814234 6 1 0 -3.502657 -0.001403 0.135260 7 1 0 -2.250746 -0.001692 1.427488 8 1 0 -0.458392 1.343881 -1.812736 9 8 0 -1.819573 1.147434 -0.246881 10 6 0 2.118683 -0.702467 -0.656216 11 6 0 1.174628 -1.364087 0.114368 12 6 0 0.724182 -0.779484 1.437168 13 6 0 0.723517 0.778451 1.437964 14 6 0 1.173532 1.364785 0.115790 15 6 0 2.118112 0.704724 -0.655484 16 1 0 -0.258212 -1.185838 1.698687 17 1 0 1.073904 -2.443613 0.019030 18 1 0 2.686482 -1.242269 -1.410481 19 1 0 -0.259238 1.183711 1.699827 20 1 0 1.410161 1.141108 2.214227 21 1 0 1.071882 2.444319 0.021531 22 1 0 2.685468 1.245772 -1.409190 23 1 0 1.411187 -1.142349 2.213015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392945 0.000000 3 C 2.264186 1.425326 0.000000 4 C 1.389317 2.264988 2.264183 0.000000 5 H 1.076811 2.084045 3.211913 2.211662 0.000000 6 H 3.067939 2.073307 1.098232 3.067923 3.856422 7 H 2.943790 2.076027 1.099115 2.943804 3.939798 8 H 2.211675 3.242036 3.211923 1.076808 2.686182 9 O 2.265001 2.296024 1.425333 1.392945 3.242041 10 C 2.878071 3.983581 4.703753 3.199739 2.895982 11 C 2.313829 3.022948 3.854899 3.024084 2.526572 12 C 2.844913 3.072976 3.422940 3.202802 3.504934 13 C 3.202749 3.608287 3.422864 2.844834 4.058202 14 C 3.024020 3.924704 3.854841 2.313751 3.703150 15 C 3.199702 4.370305 4.703723 2.878031 3.488035 16 H 2.786156 2.495396 2.816874 3.324869 3.522042 17 H 2.717735 3.180559 4.278553 3.765237 2.630343 18 H 3.492663 4.653691 5.543459 3.956688 3.171302 19 H 3.324719 3.415623 2.816693 2.785989 4.332278 20 H 4.280953 4.661769 4.417115 3.892801 5.087601 21 H 3.765096 4.619255 4.278411 2.717554 4.477421 22 H 3.956631 5.231529 5.543411 3.492602 4.091447 23 H 3.892893 4.060797 4.417227 4.280987 4.444144 6 7 8 9 10 6 H 0.000000 7 H 1.799204 0.000000 8 H 3.856426 3.939816 0.000000 9 O 2.073313 2.076033 2.084060 0.000000 10 C 5.719911 4.891300 3.488036 4.370303 0.000000 11 C 4.871790 3.913259 3.703184 3.924726 1.386644 12 C 4.490717 3.074939 4.058206 3.608286 2.516510 13 C 4.490629 3.074893 3.504807 3.072809 2.919794 14 C 4.871713 3.913245 2.526426 3.022821 2.400590 15 C 5.719872 4.891290 2.895881 3.983505 1.407191 16 H 3.791255 2.333655 4.332395 3.415735 3.380658 17 H 5.188720 4.358903 4.477545 4.619366 2.139886 18 H 6.498808 5.828320 4.091481 5.231556 1.087519 19 H 3.791059 2.333549 3.521848 2.495122 3.842280 20 H 5.455567 3.914995 4.443990 4.060576 3.484281 21 H 5.188535 4.358846 2.630065 3.180326 3.384877 22 H 6.498742 5.828303 3.171172 4.653603 2.164219 23 H 5.455702 3.915086 5.087567 4.661760 2.987731 11 12 13 14 15 11 C 0.000000 12 C 1.514748 0.000000 13 C 2.558491 1.557936 0.000000 14 C 2.728872 2.558485 1.514742 0.000000 15 C 2.400586 2.919779 2.516517 1.386642 0.000000 16 H 2.143565 1.094812 2.211380 3.325828 3.842299 17 H 1.088399 2.214215 3.538057 3.810930 3.384873 18 H 2.150745 3.489111 4.006268 3.378646 2.164220 19 H 3.325797 2.211389 1.094812 2.143546 3.380637 20 H 3.277329 2.182444 1.097991 2.123550 2.987786 21 H 3.810922 3.538055 2.214217 1.088399 2.139892 22 H 3.378642 4.006253 3.489116 2.150739 1.087519 23 H 2.123546 1.097991 2.182446 3.277278 3.484208 16 17 18 19 20 16 H 0.000000 17 H 2.485514 0.000000 18 H 4.282678 2.467212 0.000000 19 H 2.369549 4.214241 4.923074 0.000000 20 H 2.909283 4.216893 4.521945 1.747374 0.000000 21 H 4.214267 4.887934 4.271829 2.485496 2.573074 22 H 4.923096 4.271828 2.488041 4.282654 3.842722 23 H 1.747374 2.573056 3.842666 2.909336 2.283457 21 22 23 21 H 0.000000 22 H 2.467212 0.000000 23 H 4.216861 4.521867 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755664 -0.694655 -0.975589 2 8 0 -1.811745 -1.148025 -0.188541 3 6 0 -2.397803 -0.000037 0.419912 4 6 0 -0.755680 0.694662 -0.975563 5 1 0 -0.500421 -1.343057 -1.796532 6 1 0 -3.482350 -0.000017 0.247076 7 1 0 -2.190408 -0.000090 1.499282 8 1 0 -0.500400 1.343125 -1.796442 9 8 0 -1.811717 1.148000 -0.188437 10 6 0 2.111063 -0.703565 -0.720469 11 6 0 1.191484 -1.364434 0.079786 12 6 0 0.783078 -0.778973 1.415789 13 6 0 0.782986 0.778963 1.415772 14 6 0 1.191392 1.364438 0.079782 15 6 0 2.111010 0.703626 -0.720471 16 1 0 -0.190745 -1.184828 1.708300 17 1 0 1.087431 -2.443973 -0.011759 18 1 0 2.654663 -1.243971 -1.491932 19 1 0 -0.190902 1.184722 1.708203 20 1 0 1.493838 1.141773 2.169856 21 1 0 1.087207 2.443961 -0.011810 22 1 0 2.654564 1.244070 -1.491942 23 1 0 1.494023 -1.141684 2.169834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107339 1.0157664 0.9512557 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9502586512 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exob3pop_other.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000064 -0.001955 0.000033 Ang= 0.22 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=329173426. 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) = -500.506561935 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277022 0.000227501 0.000035456 2 8 -0.000153488 0.000144080 0.000236228 3 6 -0.000098785 0.000000082 -0.000596050 4 6 -0.000269936 -0.000226611 0.000041155 5 1 0.000051576 -0.000006031 0.000044342 6 1 0.000075042 -0.000000005 -0.000028390 7 1 0.000191071 0.000000921 -0.000123718 8 1 0.000047094 0.000005779 0.000041588 9 8 -0.000154334 -0.000148108 0.000230648 10 6 -0.000043805 -0.000055601 0.000017787 11 6 0.000354565 0.000045126 -0.000029510 12 6 -0.000006250 0.000013468 0.000021372 13 6 -0.000004842 -0.000012517 0.000024749 14 6 0.000350678 -0.000044313 -0.000032157 15 6 -0.000038715 0.000056782 0.000016779 16 1 -0.000010964 0.000091012 0.000072050 17 1 -0.000036426 0.000005480 0.000006246 18 1 0.000012122 -0.000006742 0.000019283 19 1 -0.000009515 -0.000092035 0.000073225 20 1 0.000021078 -0.000002918 -0.000049951 21 1 -0.000032291 -0.000005010 0.000009170 22 1 0.000012224 0.000006432 0.000019517 23 1 0.000020925 0.000003228 -0.000049818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596050 RMS 0.000131334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312889 RMS 0.000060351 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04194 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00724 0.01372 0.01394 0.01480 0.01501 Eigenvalues --- 0.01803 0.01954 0.02286 0.02339 0.02498 Eigenvalues --- 0.02857 0.03064 0.03273 0.03282 0.03656 Eigenvalues --- 0.04013 0.04246 0.04683 0.04967 0.05222 Eigenvalues --- 0.05226 0.05354 0.05432 0.06127 0.06358 Eigenvalues --- 0.08155 0.08266 0.08767 0.09270 0.11104 Eigenvalues --- 0.11643 0.12034 0.12650 0.15396 0.16180 Eigenvalues --- 0.16857 0.18758 0.22850 0.23764 0.25383 Eigenvalues --- 0.25878 0.27428 0.28166 0.29659 0.30199 Eigenvalues --- 0.30796 0.31875 0.33137 0.33755 0.34975 Eigenvalues --- 0.35000 0.35867 0.35956 0.38579 0.38713 Eigenvalues --- 0.40513 0.40812 0.43030 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 D35 1 -0.56356 -0.56281 0.17252 -0.17241 -0.14684 D2 R2 D10 D9 D51 1 0.14671 0.13311 0.11264 -0.11262 -0.10555 RFO step: Lambda0=2.243481203D-06 Lambda=-7.22203276D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191364 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63229 0.00000 0.00000 -0.00014 -0.00014 2.63214 R2 2.62543 -0.00014 0.00000 0.00065 0.00065 2.62608 R3 2.03488 -0.00002 0.00000 0.00003 0.00003 2.03490 R4 4.37250 0.00022 0.00000 -0.00234 -0.00234 4.37017 R5 2.69348 -0.00031 0.00000 -0.00106 -0.00106 2.69242 R6 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 R7 2.07703 0.00005 0.00000 -0.00021 -0.00021 2.07682 R8 2.69349 -0.00031 0.00000 -0.00107 -0.00107 2.69241 R9 2.03487 -0.00002 0.00000 0.00004 0.00004 2.03491 R10 2.63228 0.00000 0.00000 -0.00011 -0.00011 2.63217 R11 4.37236 0.00023 0.00000 -0.00261 -0.00261 4.36975 R12 4.40997 0.00002 0.00000 0.01319 0.01319 4.42316 R13 4.40977 0.00003 0.00000 0.01334 0.01334 4.42311 R14 2.62038 -0.00007 0.00000 0.00038 0.00038 2.62075 R15 2.65921 0.00001 0.00000 -0.00052 -0.00052 2.65869 R16 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05510 R17 2.86246 -0.00003 0.00000 0.00027 0.00027 2.86273 R18 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R19 2.94407 -0.00013 0.00000 -0.00040 -0.00041 2.94366 R20 2.06889 0.00001 0.00000 0.00003 0.00002 2.06892 R21 2.07490 -0.00002 0.00000 -0.00008 -0.00008 2.07482 R22 2.86245 -0.00003 0.00000 0.00030 0.00030 2.86274 R23 2.06890 0.00001 0.00000 0.00002 0.00002 2.06891 R24 2.07490 -0.00002 0.00000 -0.00009 -0.00009 2.07482 R25 2.62037 -0.00007 0.00000 0.00040 0.00040 2.62077 R26 2.05678 0.00000 0.00000 0.00002 0.00002 2.05679 R27 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05510 A1 1.90229 -0.00002 0.00000 -0.00018 -0.00018 1.90211 A2 1.99818 -0.00001 0.00000 0.00000 0.00000 1.99818 A3 1.86093 0.00010 0.00000 0.00231 0.00231 1.86324 A4 2.21701 0.00002 0.00000 -0.00092 -0.00092 2.21609 A5 1.86447 -0.00002 0.00000 -0.00008 -0.00008 1.86439 A6 1.54475 -0.00007 0.00000 -0.00021 -0.00021 1.54454 A7 1.86585 -0.00006 0.00000 0.00007 0.00007 1.86592 A8 1.91653 -0.00001 0.00000 0.00039 0.00039 1.91692 A9 1.91941 -0.00013 0.00000 -0.00121 -0.00121 1.91820 A10 1.87282 0.00017 0.00000 0.00079 0.00079 1.87361 A11 1.91866 0.00011 0.00000 0.00081 0.00082 1.91948 A12 1.91653 -0.00001 0.00000 0.00040 0.00040 1.91693 A13 1.91941 -0.00013 0.00000 -0.00120 -0.00120 1.91821 A14 2.21704 0.00002 0.00000 -0.00099 -0.00099 2.21604 A15 1.90231 -0.00002 0.00000 -0.00023 -0.00023 1.90208 A16 1.86447 -0.00002 0.00000 0.00000 0.00000 1.86448 A17 1.99821 -0.00001 0.00000 -0.00005 -0.00005 1.99816 A18 1.54468 -0.00007 0.00000 -0.00006 -0.00006 1.54462 A19 1.86088 0.00010 0.00000 0.00236 0.00236 1.86323 A20 1.82314 0.00011 0.00000 -0.00024 -0.00024 1.82289 A21 1.82304 0.00011 0.00000 -0.00014 -0.00014 1.82290 A22 1.06503 -0.00005 0.00000 -0.00451 -0.00451 1.06053 A23 1.86584 -0.00006 0.00000 0.00008 0.00008 1.86593 A24 2.06755 -0.00002 0.00000 -0.00019 -0.00019 2.06736 A25 2.09908 0.00000 0.00000 0.00006 0.00006 2.09914 A26 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 A27 1.72833 0.00007 0.00000 0.00046 0.00046 1.72879 A28 1.63436 -0.00006 0.00000 0.00063 0.00063 1.63499 A29 1.73990 -0.00002 0.00000 0.00039 0.00039 1.74029 A30 2.09857 0.00002 0.00000 -0.00023 -0.00024 2.09833 A31 2.08011 -0.00001 0.00000 -0.00007 -0.00007 2.08004 A32 2.01725 -0.00001 0.00000 -0.00036 -0.00035 2.01689 A33 1.96764 0.00000 0.00000 -0.00018 -0.00018 1.96747 A34 1.90942 0.00000 0.00000 0.00053 0.00054 1.90996 A35 1.87911 -0.00001 0.00000 -0.00017 -0.00017 1.87894 A36 1.95051 -0.00001 0.00000 -0.00085 -0.00086 1.94966 A37 1.90751 -0.00001 0.00000 0.00031 0.00031 1.90782 A38 1.84418 0.00003 0.00000 0.00041 0.00041 1.84460 A39 1.96764 0.00000 0.00000 -0.00017 -0.00017 1.96747 A40 1.95053 -0.00001 0.00000 -0.00086 -0.00087 1.94966 A41 1.90751 -0.00001 0.00000 0.00032 0.00032 1.90783 A42 1.90940 0.00000 0.00000 0.00055 0.00056 1.90996 A43 1.87912 -0.00001 0.00000 -0.00019 -0.00019 1.87893 A44 1.84418 0.00003 0.00000 0.00042 0.00042 1.84460 A45 1.63435 -0.00006 0.00000 0.00072 0.00072 1.63507 A46 1.72836 0.00007 0.00000 0.00051 0.00051 1.72887 A47 1.73978 -0.00002 0.00000 0.00046 0.00046 1.74024 A48 2.09859 0.00002 0.00000 -0.00029 -0.00029 2.09830 A49 2.01726 -0.00001 0.00000 -0.00038 -0.00038 2.01688 A50 2.08012 -0.00001 0.00000 -0.00008 -0.00008 2.08004 A51 2.06756 -0.00002 0.00000 -0.00022 -0.00022 2.06733 A52 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 A53 2.09907 0.00001 0.00000 0.00008 0.00008 2.09915 A54 2.15323 0.00002 0.00000 0.00161 0.00160 2.15483 A55 2.15331 0.00002 0.00000 0.00153 0.00152 2.15483 D1 -0.10111 0.00006 0.00000 0.00182 0.00182 -0.09929 D2 -2.70045 0.00005 0.00000 0.00373 0.00373 -2.69672 D3 1.90561 0.00008 0.00000 0.00284 0.00284 1.90845 D4 -2.51276 0.00001 0.00000 0.00202 0.00202 -2.51074 D5 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D6 2.00445 0.00010 0.00000 0.00255 0.00255 2.00700 D7 -0.00007 0.00000 0.00000 0.00022 0.00022 0.00014 D8 2.51275 -0.00001 0.00000 -0.00189 -0.00189 2.51086 D9 -1.76605 0.00010 0.00000 0.00075 0.00075 -1.76530 D10 1.76598 -0.00010 0.00000 -0.00055 -0.00055 1.76544 D11 -2.00438 -0.00010 0.00000 -0.00265 -0.00266 -2.00703 D12 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D13 -3.01795 -0.00002 0.00000 -0.00087 -0.00087 -3.01882 D14 -0.89905 0.00000 0.00000 -0.00089 -0.00090 -0.89995 D15 1.13825 -0.00003 0.00000 -0.00106 -0.00106 1.13720 D16 -0.98583 0.00001 0.00000 0.00000 0.00000 -0.98583 D17 1.13307 0.00002 0.00000 -0.00002 -0.00002 1.13305 D18 -3.11281 0.00000 0.00000 -0.00018 -0.00018 -3.11300 D19 1.25555 0.00000 0.00000 -0.00107 -0.00107 1.25448 D20 -2.90874 0.00002 0.00000 -0.00109 -0.00109 -2.90983 D21 -0.87144 -0.00001 0.00000 -0.00125 -0.00125 -0.87269 D22 2.24399 0.00002 0.00000 -0.00157 -0.00157 2.24241 D23 -1.92572 0.00006 0.00000 -0.00108 -0.00108 -1.92680 D24 0.16168 -0.00007 0.00000 -0.00274 -0.00274 0.15894 D25 0.47754 0.00003 0.00000 0.00212 0.00211 0.47965 D26 1.58133 0.00002 0.00000 -0.00266 -0.00266 1.57867 D27 2.58974 0.00001 0.00000 0.00235 0.00235 2.59209 D28 -2.58966 -0.00001 0.00000 -0.00242 -0.00242 -2.59208 D29 -1.58124 -0.00002 0.00000 0.00260 0.00260 -1.57864 D30 -0.47746 -0.00004 0.00000 -0.00217 -0.00217 -0.47963 D31 -0.16164 0.00007 0.00000 0.00269 0.00269 -0.15896 D32 -2.24395 -0.00002 0.00000 0.00153 0.00153 -2.24243 D33 1.92575 -0.00006 0.00000 0.00102 0.00102 1.92678 D34 0.10101 -0.00005 0.00000 -0.00168 -0.00168 0.09934 D35 2.70047 -0.00005 0.00000 -0.00386 -0.00386 2.69661 D36 -1.90570 -0.00008 0.00000 -0.00279 -0.00279 -1.90849 D37 -1.13311 -0.00002 0.00000 0.00008 0.00008 -1.13302 D38 0.98581 -0.00001 0.00000 0.00004 0.00004 0.98585 D39 3.11278 0.00000 0.00000 0.00024 0.00024 3.11302 D40 2.90870 -0.00002 0.00000 0.00116 0.00116 2.90987 D41 -1.25556 0.00000 0.00000 0.00112 0.00112 -1.25445 D42 0.87141 0.00001 0.00000 0.00132 0.00132 0.87273 D43 0.89901 0.00000 0.00000 0.00097 0.00097 0.89998 D44 3.01793 0.00002 0.00000 0.00093 0.00093 3.01885 D45 -1.13828 0.00003 0.00000 0.00112 0.00113 -1.13716 D46 1.27996 0.00002 0.00000 -0.00530 -0.00530 1.27466 D47 -0.44326 -0.00004 0.00000 -0.00447 -0.00447 -0.44773 D48 -1.28015 -0.00002 0.00000 0.00556 0.00556 -1.27459 D49 0.44323 0.00004 0.00000 0.00456 0.00456 0.44779 D50 1.13786 -0.00002 0.00000 -0.00019 -0.00019 1.13767 D51 -0.60077 0.00001 0.00000 -0.00116 -0.00116 -0.60193 D52 2.99650 0.00000 0.00000 0.00054 0.00054 2.99704 D53 -1.76169 -0.00003 0.00000 -0.00081 -0.00081 -1.76250 D54 2.78286 0.00000 0.00000 -0.00178 -0.00178 2.78109 D55 0.09695 -0.00001 0.00000 -0.00008 -0.00008 0.09687 D56 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D57 -2.90071 -0.00001 0.00000 -0.00059 -0.00059 -2.90130 D58 2.90073 0.00001 0.00000 0.00054 0.00054 2.90127 D59 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D60 -1.22257 -0.00005 0.00000 0.00017 0.00017 -1.22240 D61 0.95922 -0.00006 0.00000 -0.00066 -0.00067 0.95856 D62 2.95530 -0.00003 0.00000 0.00000 0.00000 2.95531 D63 0.56908 0.00000 0.00000 0.00105 0.00105 0.57013 D64 2.75087 -0.00001 0.00000 0.00022 0.00021 2.75109 D65 -1.53623 0.00002 0.00000 0.00088 0.00088 -1.53535 D66 -3.01255 0.00001 0.00000 -0.00052 -0.00052 -3.01307 D67 -0.83075 0.00000 0.00000 -0.00135 -0.00136 -0.83211 D68 1.16533 0.00003 0.00000 -0.00069 -0.00069 1.16464 D69 -0.00005 0.00000 0.00000 0.00013 0.00013 0.00008 D70 2.15916 -0.00001 0.00000 0.00007 0.00007 2.15923 D71 -2.08904 0.00001 0.00000 0.00027 0.00027 -2.08877 D72 -2.15928 0.00001 0.00000 0.00022 0.00022 -2.15907 D73 -0.00007 0.00000 0.00000 0.00015 0.00015 0.00008 D74 2.03492 0.00002 0.00000 0.00035 0.00035 2.03527 D75 2.08892 -0.00001 0.00000 0.00002 0.00002 2.08894 D76 -2.03505 -0.00002 0.00000 -0.00004 -0.00004 -2.03509 D77 -0.00007 0.00000 0.00000 0.00016 0.00016 0.00009 D78 -1.78252 0.00005 0.00000 0.00489 0.00490 -1.77762 D79 0.40918 0.00004 0.00000 0.00445 0.00445 0.41363 D80 2.48217 0.00004 0.00000 0.00462 0.00462 2.48679 D81 1.22269 0.00005 0.00000 -0.00030 -0.00030 1.22239 D82 -0.56899 0.00000 0.00000 -0.00128 -0.00128 -0.57027 D83 3.01253 -0.00001 0.00000 0.00051 0.00051 3.01305 D84 -0.95910 0.00006 0.00000 0.00053 0.00053 -0.95857 D85 -2.75078 0.00001 0.00000 -0.00045 -0.00045 -2.75123 D86 0.83074 0.00001 0.00000 0.00134 0.00135 0.83208 D87 -2.95518 0.00003 0.00000 -0.00014 -0.00014 -2.95532 D88 1.53632 -0.00002 0.00000 -0.00112 -0.00112 1.53520 D89 -1.16534 -0.00002 0.00000 0.00067 0.00067 -1.16467 D90 -0.40911 -0.00004 0.00000 -0.00466 -0.00466 -0.41377 D91 1.78258 -0.00005 0.00000 -0.00509 -0.00509 1.77749 D92 -2.48211 -0.00004 0.00000 -0.00483 -0.00483 -2.48694 D93 -1.13791 0.00002 0.00000 0.00019 0.00019 -1.13771 D94 1.76165 0.00003 0.00000 0.00077 0.00077 1.76241 D95 0.60074 -0.00001 0.00000 0.00129 0.00129 0.60202 D96 -2.78290 0.00000 0.00000 0.00186 0.00186 -2.78104 D97 -2.99643 0.00000 0.00000 -0.00065 -0.00065 -2.99708 D98 -0.09688 0.00001 0.00000 -0.00007 -0.00007 -0.09695 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.011829 0.001800 NO RMS Displacement 0.001913 0.001200 NO Predicted change in Energy=-2.489135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738652 -0.694601 -0.999139 2 8 0 -1.820040 -1.148467 -0.247678 3 6 0 -2.427413 -0.001116 0.339387 4 6 0 -0.739134 0.695058 -0.998372 5 1 0 -0.457451 -1.341696 -1.812616 6 1 0 -3.505236 -0.001400 0.129000 7 1 0 -2.256762 -0.001650 1.425062 8 1 0 -0.458489 1.343206 -1.811208 9 8 0 -1.820878 1.147315 -0.246426 10 6 0 2.118544 -0.702309 -0.657031 11 6 0 1.174645 -1.363798 0.114215 12 6 0 0.726216 -0.779386 1.437950 13 6 0 0.725597 0.778332 1.438762 14 6 0 1.173456 1.364489 0.115598 15 6 0 2.117956 0.704608 -0.656307 16 1 0 -0.256145 -1.184849 1.701019 17 1 0 1.074129 -2.443397 0.019389 18 1 0 2.686332 -1.242351 -1.411121 19 1 0 -0.257064 1.182738 1.702334 20 1 0 1.413573 1.141276 2.213645 21 1 0 1.072046 2.444104 0.021912 22 1 0 2.685285 1.245902 -1.409843 23 1 0 1.414411 -1.142589 2.212520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392870 0.000000 3 C 2.263733 1.424768 0.000000 4 C 1.389659 2.265057 2.263745 0.000000 5 H 1.076825 2.083990 3.210767 2.211494 0.000000 6 H 3.067119 2.073050 1.098165 3.067140 3.854253 7 H 2.943058 2.074602 1.099006 2.943065 3.939011 8 H 2.211470 3.241431 3.210750 1.076828 2.684902 9 O 2.265048 2.295782 1.424764 1.392885 3.241460 10 C 2.877615 3.984855 4.706405 3.199293 2.894814 11 C 2.312594 3.024148 3.857775 3.023126 2.525254 12 C 2.844719 3.075871 3.428983 3.202640 3.504774 13 C 3.202642 3.610664 3.428941 2.844642 4.057780 14 C 3.023019 3.925293 3.857617 2.312372 3.701527 15 C 3.199301 4.371347 4.706360 2.877510 3.486708 16 H 2.786397 2.498901 2.823060 3.324762 3.522890 17 H 2.716958 3.181883 4.281114 3.764792 2.629777 18 H 3.492889 4.655083 5.545749 3.956986 3.170874 19 H 3.324798 3.417594 2.823038 2.786401 4.332181 20 H 4.280712 4.664470 4.423921 3.892340 5.086911 21 H 3.764657 4.619892 4.280900 2.716710 4.476286 22 H 3.956965 5.232741 5.545677 3.492761 4.090805 23 H 3.892444 4.063776 4.423935 4.280716 4.443561 6 7 8 9 10 6 H 0.000000 7 H 1.799573 0.000000 8 H 3.854224 3.939018 0.000000 9 O 2.073054 2.074605 2.083991 0.000000 10 C 5.721541 4.895849 3.486740 4.371356 0.000000 11 C 4.874181 3.917694 3.701655 3.925419 1.386842 12 C 4.497088 3.082726 4.057826 3.610677 2.516637 13 C 4.497044 3.082697 3.504774 3.075799 2.919751 14 C 4.874012 3.917579 2.525129 3.023948 2.400375 15 C 5.721490 4.895820 2.894766 3.984772 1.406918 16 H 3.798472 2.340636 4.332175 3.417590 3.381182 17 H 5.190949 4.362669 4.476423 4.620058 2.140031 18 H 6.499804 5.832448 4.090852 5.232778 1.087511 19 H 3.798445 2.340608 3.522967 2.498887 3.842332 20 H 5.463162 3.924220 4.443516 4.063701 3.483758 21 H 5.190711 4.362512 2.629609 3.181616 3.384677 22 H 6.499720 5.832401 3.170785 4.654972 2.164128 23 H 5.463176 3.924200 5.086975 4.664458 2.987301 11 12 13 14 15 11 C 0.000000 12 C 1.514892 0.000000 13 C 2.558279 1.557719 0.000000 14 C 2.728287 2.558288 1.514899 0.000000 15 C 2.400384 2.919776 2.516627 1.386852 0.000000 16 H 2.144092 1.094824 2.210583 3.325123 3.842316 17 H 1.088407 2.214111 3.537744 3.810395 3.384682 18 H 2.150953 3.489068 4.006180 3.378650 2.164127 19 H 3.325170 2.210582 1.094823 2.144097 3.381200 20 H 3.277207 2.182454 1.097945 2.123507 2.987216 21 H 3.810402 3.537747 2.214111 1.088407 2.140036 22 H 3.378656 4.006203 3.489061 2.150967 1.087510 23 H 2.123512 1.097946 2.182454 3.277282 3.483860 16 17 18 19 20 16 H 0.000000 17 H 2.486253 0.000000 18 H 4.283328 2.467401 0.000000 19 H 2.367587 4.213458 4.923234 0.000000 20 H 2.908883 4.216617 4.521119 1.747623 0.000000 21 H 4.213407 4.887502 4.271937 2.486242 2.572488 22 H 4.923213 4.271938 2.488254 4.283346 3.841596 23 H 1.747621 2.572492 3.841680 2.908825 2.283865 21 22 23 21 H 0.000000 22 H 2.467417 0.000000 23 H 4.216675 4.521230 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755795 -0.694764 -0.973290 2 8 0 -1.812884 -1.147898 -0.187593 3 6 0 -2.400874 -0.000062 0.417966 4 6 0 -0.755771 0.694896 -0.973154 5 1 0 -0.500844 -1.342329 -1.795002 6 1 0 -3.484846 -0.000052 0.241978 7 1 0 -2.195767 -0.000166 1.497662 8 1 0 -0.500906 1.342573 -1.794808 9 8 0 -1.812887 1.147884 -0.187382 10 6 0 2.110836 -0.703349 -0.722257 11 6 0 1.191724 -1.364147 0.078937 12 6 0 0.785841 -0.778974 1.415997 13 6 0 0.785787 0.778746 1.416105 14 6 0 1.191524 1.364140 0.079089 15 6 0 2.110758 0.703569 -0.722168 16 1 0 -0.187794 -1.183962 1.710377 17 1 0 1.087867 -2.443752 -0.012142 18 1 0 2.654157 -1.243937 -1.493779 19 1 0 -0.187850 1.183625 1.710620 20 1 0 1.498195 1.141792 2.168538 21 1 0 1.087560 2.443750 -0.011824 22 1 0 2.654013 1.244317 -1.493624 23 1 0 1.498206 -1.142073 2.168448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115217 1.0149563 0.9504926 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8935880912 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exob3pop_other.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000248 -0.000003 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506564736 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 -0.000058418 0.000132489 -0.000026969 2 8 0.000012351 -0.000059384 -0.000022291 3 6 -0.000084317 0.000000314 -0.000008238 4 6 -0.000062217 -0.000132863 -0.000029047 5 1 0.000020207 -0.000017781 0.000029497 6 1 0.000003087 0.000000338 -0.000014264 7 1 0.000009600 0.000000089 0.000010428 8 1 0.000019773 0.000017615 0.000029989 9 8 0.000011753 0.000058918 -0.000022606 10 6 -0.000026949 -0.000051904 0.000003900 11 6 0.000103965 0.000006805 0.000023145 12 6 -0.000009192 -0.000000970 -0.000037820 13 6 -0.000008590 0.000001670 -0.000038352 14 6 0.000107424 -0.000008159 0.000023971 15 6 -0.000029296 0.000052567 0.000004873 16 1 0.000007557 0.000012372 0.000046822 17 1 -0.000029233 0.000005417 -0.000012302 18 1 0.000005916 -0.000004627 0.000008811 19 1 0.000007261 -0.000012437 0.000047229 20 1 0.000011255 -0.000000143 -0.000006686 21 1 -0.000029038 -0.000005384 -0.000012004 22 1 0.000005882 0.000004736 0.000008720 23 1 0.000011221 0.000000322 -0.000006805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132863 RMS 0.000038891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053695 RMS 0.000012599 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04029 0.00053 0.00091 0.00207 0.00372 Eigenvalues --- 0.00523 0.01372 0.01426 0.01478 0.01480 Eigenvalues --- 0.01791 0.01954 0.02286 0.02332 0.02498 Eigenvalues --- 0.02858 0.03064 0.03278 0.03282 0.03656 Eigenvalues --- 0.04010 0.04246 0.04683 0.04940 0.05223 Eigenvalues --- 0.05230 0.05355 0.05425 0.06078 0.06359 Eigenvalues --- 0.08154 0.08257 0.08776 0.09272 0.11104 Eigenvalues --- 0.11644 0.12034 0.12651 0.15396 0.16152 Eigenvalues --- 0.16858 0.18774 0.22887 0.23765 0.25385 Eigenvalues --- 0.25877 0.27423 0.28168 0.29651 0.30199 Eigenvalues --- 0.30796 0.31873 0.33140 0.33766 0.34975 Eigenvalues --- 0.35000 0.35867 0.35956 0.38579 0.38713 Eigenvalues --- 0.40513 0.40818 0.43024 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D4 D2 1 0.56593 0.56558 0.17007 -0.16983 -0.14316 D35 R2 D9 D10 D51 1 0.14292 -0.13250 0.11612 -0.11558 0.10531 RFO step: Lambda0=2.399361488D-07 Lambda=-1.03488606D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134863 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00001 0.00000 0.00012 0.00012 2.63226 R2 2.62608 -0.00005 0.00000 0.00004 0.00004 2.62612 R3 2.03490 -0.00001 0.00000 0.00001 0.00001 2.03491 R4 4.37017 0.00005 0.00000 -0.00273 -0.00273 4.36744 R5 2.69242 0.00003 0.00000 0.00029 0.00029 2.69271 R6 2.07523 0.00000 0.00000 0.00003 0.00003 2.07526 R7 2.07682 0.00005 0.00000 0.00001 0.00001 2.07683 R8 2.69241 0.00003 0.00000 0.00035 0.00035 2.69276 R9 2.03491 -0.00001 0.00000 -0.00004 -0.00004 2.03487 R10 2.63217 0.00001 0.00000 -0.00007 -0.00007 2.63210 R11 4.36975 0.00005 0.00000 -0.00084 -0.00084 4.36891 R12 4.42316 0.00002 0.00000 0.01087 0.01087 4.43403 R13 4.42311 0.00002 0.00000 0.01088 0.01089 4.43399 R14 2.62075 -0.00003 0.00000 0.00026 0.00026 2.62102 R15 2.65869 0.00003 0.00000 -0.00007 -0.00007 2.65862 R16 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R17 2.86273 -0.00001 0.00000 -0.00003 -0.00003 2.86270 R18 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R19 2.94366 -0.00001 0.00000 -0.00009 -0.00009 2.94357 R20 2.06892 0.00001 0.00000 0.00000 0.00000 2.06892 R21 2.07482 0.00000 0.00000 0.00002 0.00002 2.07483 R22 2.86274 -0.00001 0.00000 -0.00011 -0.00011 2.86264 R23 2.06891 0.00001 0.00000 0.00002 0.00002 2.06893 R24 2.07482 0.00000 0.00000 0.00003 0.00003 2.07485 R25 2.62077 -0.00004 0.00000 0.00015 0.00015 2.62092 R26 2.05679 0.00000 0.00000 -0.00002 -0.00002 2.05678 R27 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 A1 1.90211 0.00002 0.00000 0.00001 0.00001 1.90212 A2 1.99818 -0.00002 0.00000 -0.00028 -0.00028 1.99790 A3 1.86324 0.00000 0.00000 0.00065 0.00065 1.86389 A4 2.21609 0.00001 0.00000 -0.00020 -0.00020 2.21590 A5 1.86439 0.00000 0.00000 0.00027 0.00027 1.86466 A6 1.54454 -0.00002 0.00000 -0.00012 -0.00012 1.54442 A7 1.86592 -0.00001 0.00000 0.00010 0.00010 1.86603 A8 1.91692 0.00000 0.00000 0.00000 0.00000 1.91692 A9 1.91820 -0.00001 0.00000 -0.00004 -0.00004 1.91817 A10 1.87361 0.00000 0.00000 0.00003 0.00003 1.87364 A11 1.91948 0.00002 0.00000 0.00014 0.00014 1.91962 A12 1.91693 0.00000 0.00000 -0.00005 -0.00005 1.91688 A13 1.91821 -0.00001 0.00000 -0.00009 -0.00009 1.91812 A14 2.21604 0.00001 0.00000 0.00010 0.00010 2.21615 A15 1.90208 0.00002 0.00000 0.00019 0.00019 1.90227 A16 1.86448 0.00000 0.00000 -0.00014 -0.00014 1.86434 A17 1.99816 -0.00002 0.00000 -0.00010 -0.00010 1.99806 A18 1.54462 -0.00002 0.00000 -0.00069 -0.00069 1.54393 A19 1.86323 0.00000 0.00000 0.00057 0.00057 1.86381 A20 1.82289 0.00001 0.00000 -0.00097 -0.00098 1.82191 A21 1.82290 0.00001 0.00000 -0.00105 -0.00105 1.82184 A22 1.06053 -0.00001 0.00000 -0.00307 -0.00307 1.05746 A23 1.86593 -0.00001 0.00000 0.00007 0.00007 1.86600 A24 2.06736 0.00000 0.00000 -0.00019 -0.00019 2.06717 A25 2.09914 0.00000 0.00000 0.00008 0.00008 2.09922 A26 2.09112 0.00001 0.00000 0.00011 0.00011 2.09122 A27 1.72879 0.00000 0.00000 0.00023 0.00023 1.72902 A28 1.63499 0.00000 0.00000 0.00104 0.00104 1.63603 A29 1.74029 -0.00001 0.00000 -0.00051 -0.00051 1.73978 A30 2.09833 0.00000 0.00000 -0.00045 -0.00045 2.09788 A31 2.08004 0.00000 0.00000 0.00013 0.00013 2.08017 A32 2.01689 0.00000 0.00000 -0.00003 -0.00002 2.01687 A33 1.96747 0.00000 0.00000 -0.00004 -0.00004 1.96742 A34 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A35 1.87894 -0.00001 0.00000 -0.00028 -0.00028 1.87866 A36 1.94966 -0.00001 0.00000 -0.00017 -0.00017 1.94948 A37 1.90782 0.00000 0.00000 -0.00010 -0.00010 1.90772 A38 1.84460 0.00000 0.00000 -0.00005 -0.00005 1.84455 A39 1.96747 0.00000 0.00000 -0.00007 -0.00007 1.96740 A40 1.94966 -0.00001 0.00000 -0.00016 -0.00016 1.94950 A41 1.90783 0.00000 0.00000 -0.00011 -0.00011 1.90771 A42 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A43 1.87893 -0.00001 0.00000 -0.00021 -0.00021 1.87872 A44 1.84460 0.00000 0.00000 -0.00009 -0.00009 1.84451 A45 1.63507 0.00000 0.00000 0.00064 0.00064 1.63571 A46 1.72887 0.00000 0.00000 -0.00015 -0.00015 1.72872 A47 1.74024 -0.00001 0.00000 -0.00047 -0.00047 1.73977 A48 2.09830 0.00000 0.00000 -0.00026 -0.00026 2.09804 A49 2.01688 0.00000 0.00000 0.00006 0.00006 2.01694 A50 2.08004 0.00000 0.00000 0.00019 0.00019 2.08023 A51 2.06733 0.00000 0.00000 -0.00006 -0.00006 2.06728 A52 2.09112 0.00001 0.00000 0.00009 0.00009 2.09121 A53 2.09915 0.00000 0.00000 0.00002 0.00002 2.09917 A54 2.15483 0.00001 0.00000 0.00035 0.00035 2.15517 A55 2.15483 0.00001 0.00000 0.00043 0.00043 2.15526 D1 -0.09929 0.00000 0.00000 0.00115 0.00115 -0.09814 D2 -2.69672 -0.00002 0.00000 0.00189 0.00189 -2.69483 D3 1.90845 0.00001 0.00000 0.00181 0.00181 1.91026 D4 -2.51074 -0.00001 0.00000 -0.00007 -0.00007 -2.51081 D5 -0.00003 0.00000 0.00000 0.00023 0.00023 0.00020 D6 2.00700 0.00001 0.00000 0.00092 0.00092 2.00792 D7 0.00014 0.00000 0.00000 -0.00094 -0.00094 -0.00080 D8 2.51086 0.00001 0.00000 -0.00065 -0.00065 2.51021 D9 -1.76530 0.00002 0.00000 0.00005 0.00005 -1.76525 D10 1.76544 -0.00002 0.00000 -0.00097 -0.00097 1.76447 D11 -2.00703 -0.00001 0.00000 -0.00067 -0.00067 -2.00770 D12 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D13 -3.01882 -0.00002 0.00000 -0.00059 -0.00059 -3.01942 D14 -0.89995 -0.00002 0.00000 -0.00078 -0.00078 -0.90073 D15 1.13720 -0.00002 0.00000 -0.00065 -0.00065 1.13654 D16 -0.98583 0.00000 0.00000 -0.00014 -0.00014 -0.98596 D17 1.13305 0.00000 0.00000 -0.00032 -0.00032 1.13273 D18 -3.11300 0.00000 0.00000 -0.00019 -0.00019 -3.11319 D19 1.25448 0.00000 0.00000 -0.00033 -0.00033 1.25414 D20 -2.90983 0.00001 0.00000 -0.00052 -0.00052 -2.91035 D21 -0.87269 0.00001 0.00000 -0.00039 -0.00039 -0.87308 D22 2.24241 0.00000 0.00000 -0.00212 -0.00212 2.24029 D23 -1.92680 0.00002 0.00000 -0.00197 -0.00197 -1.92877 D24 0.15894 0.00000 0.00000 -0.00208 -0.00208 0.15686 D25 0.47965 0.00000 0.00000 0.00172 0.00172 0.48137 D26 1.57867 -0.00001 0.00000 -0.00180 -0.00180 1.57687 D27 2.59209 0.00000 0.00000 0.00179 0.00179 2.59388 D28 -2.59208 0.00000 0.00000 -0.00173 -0.00173 -2.59381 D29 -1.57864 0.00001 0.00000 0.00176 0.00176 -1.57688 D30 -0.47963 0.00000 0.00000 -0.00176 -0.00176 -0.48139 D31 -0.15896 0.00000 0.00000 0.00222 0.00222 -0.15674 D32 -2.24243 0.00000 0.00000 0.00223 0.00223 -2.24019 D33 1.92678 -0.00002 0.00000 0.00214 0.00214 1.92892 D34 0.09934 0.00000 0.00000 -0.00152 -0.00152 0.09782 D35 2.69661 0.00002 0.00000 -0.00120 -0.00120 2.69541 D36 -1.90849 -0.00001 0.00000 -0.00175 -0.00175 -1.91024 D37 -1.13302 0.00000 0.00000 0.00020 0.00020 -1.13282 D38 0.98585 0.00000 0.00000 0.00005 0.00005 0.98590 D39 3.11302 0.00000 0.00000 0.00007 0.00007 3.11309 D40 2.90987 -0.00001 0.00000 0.00037 0.00037 2.91024 D41 -1.25445 0.00000 0.00000 0.00022 0.00022 -1.25422 D42 0.87273 -0.00001 0.00000 0.00024 0.00024 0.87297 D43 0.89998 0.00002 0.00000 0.00063 0.00063 0.90062 D44 3.01885 0.00002 0.00000 0.00049 0.00049 3.01934 D45 -1.13716 0.00002 0.00000 0.00050 0.00050 -1.13666 D46 1.27466 -0.00001 0.00000 -0.00502 -0.00502 1.26964 D47 -0.44773 -0.00001 0.00000 -0.00378 -0.00378 -0.45151 D48 -1.27459 0.00001 0.00000 0.00460 0.00460 -1.26999 D49 0.44779 0.00001 0.00000 0.00349 0.00349 0.45128 D50 1.13767 0.00000 0.00000 0.00000 0.00000 1.13767 D51 -0.60193 0.00000 0.00000 -0.00126 -0.00126 -0.60319 D52 2.99704 -0.00001 0.00000 -0.00042 -0.00042 2.99663 D53 -1.76250 0.00000 0.00000 -0.00001 -0.00001 -1.76251 D54 2.78109 0.00000 0.00000 -0.00127 -0.00127 2.77982 D55 0.09687 -0.00001 0.00000 -0.00042 -0.00042 0.09645 D56 -0.00004 0.00000 0.00000 0.00024 0.00024 0.00020 D57 -2.90130 0.00000 0.00000 -0.00001 -0.00001 -2.90131 D58 2.90127 0.00000 0.00000 0.00025 0.00025 2.90152 D59 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D60 -1.22240 0.00000 0.00000 0.00051 0.00051 -1.22189 D61 0.95856 0.00000 0.00000 0.00074 0.00074 0.95930 D62 2.95531 0.00000 0.00000 0.00086 0.00086 2.95617 D63 0.57013 0.00000 0.00000 0.00133 0.00133 0.57146 D64 2.75109 0.00000 0.00000 0.00156 0.00156 2.75264 D65 -1.53535 0.00000 0.00000 0.00168 0.00168 -1.53367 D66 -3.01307 0.00001 0.00000 0.00056 0.00056 -3.01251 D67 -0.83211 0.00001 0.00000 0.00079 0.00079 -0.83132 D68 1.16464 0.00001 0.00000 0.00091 0.00091 1.16554 D69 0.00008 0.00000 0.00000 -0.00041 -0.00041 -0.00034 D70 2.15923 0.00001 0.00000 0.00025 0.00025 2.15948 D71 -2.08877 0.00001 0.00000 -0.00002 -0.00002 -2.08879 D72 -2.15907 -0.00001 0.00000 -0.00109 -0.00109 -2.16016 D73 0.00008 0.00000 0.00000 -0.00043 -0.00043 -0.00034 D74 2.03527 0.00000 0.00000 -0.00070 -0.00070 2.03457 D75 2.08894 -0.00001 0.00000 -0.00087 -0.00087 2.08807 D76 -2.03509 0.00000 0.00000 -0.00021 -0.00020 -2.03530 D77 0.00009 0.00000 0.00000 -0.00048 -0.00048 -0.00039 D78 -1.77762 0.00001 0.00000 0.00373 0.00373 -1.77389 D79 0.41363 0.00001 0.00000 0.00402 0.00402 0.41765 D80 2.48679 0.00001 0.00000 0.00378 0.00378 2.49057 D81 1.22239 0.00000 0.00000 -0.00040 -0.00040 1.22200 D82 -0.57027 0.00000 0.00000 -0.00056 -0.00056 -0.57083 D83 3.01305 -0.00001 0.00000 -0.00059 -0.00059 3.01246 D84 -0.95857 0.00000 0.00000 -0.00062 -0.00062 -0.95919 D85 -2.75123 0.00000 0.00000 -0.00078 -0.00078 -2.75202 D86 0.83208 -0.00001 0.00000 -0.00082 -0.00081 0.83127 D87 -2.95532 0.00000 0.00000 -0.00072 -0.00072 -2.95604 D88 1.53520 0.00000 0.00000 -0.00089 -0.00089 1.53431 D89 -1.16467 -0.00001 0.00000 -0.00092 -0.00092 -1.16559 D90 -0.41377 -0.00001 0.00000 -0.00336 -0.00336 -0.41713 D91 1.77749 -0.00001 0.00000 -0.00309 -0.00309 1.77440 D92 -2.48694 -0.00001 0.00000 -0.00308 -0.00308 -2.49002 D93 -1.13771 0.00000 0.00000 0.00011 0.00011 -1.13760 D94 1.76241 0.00000 0.00000 0.00037 0.00037 1.76278 D95 0.60202 0.00000 0.00000 0.00071 0.00071 0.60273 D96 -2.78104 0.00000 0.00000 0.00096 0.00096 -2.78007 D97 -2.99708 0.00001 0.00000 0.00070 0.00070 -2.99638 D98 -0.09695 0.00001 0.00000 0.00096 0.00096 -0.09599 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008918 0.001800 NO RMS Displacement 0.001348 0.001200 NO Predicted change in Energy=-3.974961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738282 -0.694698 -0.998205 2 8 0 -1.820148 -1.148727 -0.247412 3 6 0 -2.429261 -0.001254 0.337984 4 6 0 -0.739036 0.694982 -0.997590 5 1 0 -0.457060 -1.341660 -1.811787 6 1 0 -3.506509 -0.001580 0.124588 7 1 0 -2.261481 -0.001699 1.424112 8 1 0 -0.457925 1.343170 -1.810207 9 8 0 -1.821118 1.147352 -0.246265 10 6 0 2.118129 -0.702309 -0.657395 11 6 0 1.174028 -1.363583 0.114037 12 6 0 0.727458 -0.779273 1.438428 13 6 0 0.726845 0.778398 1.439282 14 6 0 1.173391 1.364471 0.115702 15 6 0 2.117674 0.704572 -0.656597 16 1 0 -0.254422 -1.184563 1.703551 17 1 0 1.072873 -2.443108 0.019103 18 1 0 2.685781 -1.242462 -1.411499 19 1 0 -0.255449 1.182638 1.704513 20 1 0 1.415930 1.141207 2.213265 21 1 0 1.071404 2.444005 0.021805 22 1 0 2.684980 1.245934 -1.410102 23 1 0 1.417123 -1.142395 2.211739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392934 0.000000 3 C 2.263996 1.424922 0.000000 4 C 1.389680 2.265133 2.263926 0.000000 5 H 1.076829 2.083866 3.210573 2.211411 0.000000 6 H 3.066621 2.073197 1.098182 3.066495 3.852857 7 H 2.944147 2.074715 1.099010 2.944120 3.939857 8 H 2.211528 3.241532 3.210664 1.076809 2.684831 9 O 2.265193 2.296079 1.424948 1.392849 3.241403 10 C 2.876681 3.984646 4.707548 3.198679 2.893612 11 C 2.311151 3.023557 3.858728 3.022122 2.523832 12 C 2.844772 3.077150 3.432370 3.202845 3.504748 13 C 3.202804 3.611913 3.432450 2.845015 4.057798 14 C 3.022492 3.925466 3.859237 2.311928 3.700909 15 C 3.198614 4.371337 4.707653 2.877005 3.485797 16 H 2.788113 2.501807 2.827529 3.326214 3.524676 17 H 2.715168 3.180570 4.281271 3.763547 2.627935 18 H 3.492143 4.654813 5.546616 3.956562 3.169783 19 H 3.325989 3.419584 2.827447 2.788015 4.333254 20 H 4.280738 4.665933 4.428023 3.892632 5.086626 21 H 3.763886 4.619661 4.281811 2.715868 4.475435 22 H 3.956568 5.232821 5.546777 3.492506 4.090160 23 H 3.892292 4.065389 4.428072 4.280744 4.443087 6 7 8 9 10 6 H 0.000000 7 H 1.799682 0.000000 8 H 3.853006 3.939835 0.000000 9 O 2.073191 2.074703 2.083880 0.000000 10 C 5.721807 4.899440 3.485544 4.371263 0.000000 11 C 4.874689 3.920937 3.700338 3.924986 1.386981 12 C 4.500829 3.088460 4.057527 3.611830 2.516418 13 C 4.500897 3.088507 3.504544 3.077225 2.919626 14 C 4.875207 3.921313 2.524039 3.024111 2.400372 15 C 5.721917 4.899507 2.893499 3.984785 1.406881 16 H 3.803767 2.346389 4.333283 3.419670 3.381661 17 H 5.190658 4.364911 4.475000 4.619200 2.140231 18 H 6.499524 5.835717 4.089909 5.232698 1.087506 19 H 3.803673 2.346368 3.524206 2.501620 3.842591 20 H 5.467992 3.930948 4.443023 4.065440 3.483148 21 H 5.191218 4.365324 2.628108 3.181172 3.384706 22 H 6.499700 5.835823 3.169762 4.655014 2.164148 23 H 5.468072 3.931116 5.086245 4.665933 2.986137 11 12 13 14 15 11 C 0.000000 12 C 1.514878 0.000000 13 C 2.558189 1.557671 0.000000 14 C 2.728054 2.558143 1.514842 0.000000 15 C 2.400335 2.919525 2.516459 1.386933 0.000000 16 H 2.144544 1.094823 2.210415 3.325279 3.842651 17 H 1.088402 2.214078 3.537618 3.810130 3.384681 18 H 2.151123 3.488791 4.006028 3.378723 2.164154 19 H 3.325096 2.210430 1.094833 2.144520 3.381583 20 H 3.277079 2.182340 1.097961 2.123309 2.986504 21 H 3.810087 3.537603 2.214093 1.088399 2.140219 22 H 3.378691 4.005930 3.488821 2.151054 1.087510 23 H 2.123293 1.097955 2.182342 3.276759 3.482730 16 17 18 19 20 16 H 0.000000 17 H 2.486566 0.000000 18 H 4.283887 2.467721 0.000000 19 H 2.367201 4.213203 4.923564 0.000000 20 H 2.908451 4.216556 4.520323 1.747585 0.000000 21 H 4.213382 4.887113 4.272073 2.486583 2.572640 22 H 4.923640 4.272065 2.488396 4.283802 3.840605 23 H 1.747597 2.572549 3.840230 2.908703 2.283603 21 22 23 21 H 0.000000 22 H 2.467662 0.000000 23 H 4.216348 4.519879 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755694 -0.695116 -0.971981 2 8 0 -1.813113 -1.148018 -0.186480 3 6 0 -2.402606 0.000221 0.417214 4 6 0 -0.755801 0.694564 -0.972491 5 1 0 -0.501020 -1.342873 -1.793634 6 1 0 -3.486149 0.000235 0.238501 7 1 0 -2.200056 0.000577 1.497398 8 1 0 -0.500622 1.341959 -1.794247 9 8 0 -1.813009 1.148061 -0.187200 10 6 0 2.110179 -0.703814 -0.723010 11 6 0 1.191024 -1.364011 0.078869 12 6 0 0.787452 -0.778413 1.416426 13 6 0 0.787569 0.779258 1.416012 14 6 0 1.191672 1.364043 0.078299 15 6 0 2.110385 0.703066 -0.723362 16 1 0 -0.185596 -1.183018 1.713259 17 1 0 1.086387 -2.443564 -0.011877 18 1 0 2.653094 -1.244850 -1.494498 19 1 0 -0.185524 1.184183 1.712297 20 1 0 1.501302 1.142367 2.167181 21 1 0 1.087211 2.443549 -0.013170 22 1 0 2.653460 1.243545 -1.495132 23 1 0 1.501415 -1.141236 2.167505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116321 1.0146854 0.9502319 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8570842815 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exob3pop_other.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 -0.000162 0.000045 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506565008 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011855 -0.000036427 0.000010973 2 8 -0.000014112 0.000053454 0.000019852 3 6 0.000047525 -0.000001217 -0.000039444 4 6 0.000023820 0.000039274 0.000022441 5 1 0.000001196 -0.000001487 0.000001324 6 1 0.000000736 -0.000001399 -0.000003913 7 1 0.000013377 0.000000076 -0.000006799 8 1 -0.000007480 0.000001400 -0.000006172 9 8 -0.000022064 -0.000054465 0.000017529 10 6 -0.000006174 0.000013715 -0.000000975 11 6 -0.000003557 0.000013611 -0.000002012 12 6 0.000007626 -0.000007271 0.000008357 13 6 0.000008096 0.000005466 0.000016170 14 6 -0.000027612 -0.000007122 -0.000008937 15 6 0.000014233 -0.000016839 -0.000005071 16 1 -0.000013381 -0.000005880 -0.000007190 17 1 0.000001028 0.000000042 -0.000004898 18 1 -0.000001061 0.000000707 -0.000001768 19 1 -0.000009707 0.000005178 -0.000009735 20 1 -0.000004171 -0.000001476 0.000000562 21 1 0.000007436 0.000001121 -0.000000817 22 1 -0.000000176 -0.000001435 -0.000000804 23 1 -0.000003725 0.000000975 0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054465 RMS 0.000016397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046570 RMS 0.000006593 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03998 0.00053 0.00108 0.00207 0.00373 Eigenvalues --- 0.00541 0.01372 0.01427 0.01474 0.01480 Eigenvalues --- 0.01780 0.01954 0.02286 0.02329 0.02499 Eigenvalues --- 0.02858 0.03064 0.03281 0.03282 0.03656 Eigenvalues --- 0.04016 0.04246 0.04683 0.04933 0.05223 Eigenvalues --- 0.05231 0.05355 0.05419 0.06065 0.06359 Eigenvalues --- 0.08154 0.08262 0.08778 0.09275 0.11104 Eigenvalues --- 0.11644 0.12034 0.12651 0.15397 0.16156 Eigenvalues --- 0.16858 0.18780 0.22886 0.23766 0.25386 Eigenvalues --- 0.25875 0.27420 0.28170 0.29651 0.30199 Eigenvalues --- 0.30796 0.31874 0.33141 0.33769 0.34975 Eigenvalues --- 0.35000 0.35867 0.35956 0.38580 0.38713 Eigenvalues --- 0.40513 0.40820 0.43024 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D4 D2 1 0.56639 0.56502 0.17008 -0.16960 -0.14720 D35 R2 D9 D10 D51 1 0.14671 -0.13238 0.11567 -0.11494 0.10606 RFO step: Lambda0=1.552487342D-08 Lambda=-1.21938172D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042343 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63226 -0.00002 0.00000 -0.00028 -0.00028 2.63198 R2 2.62612 0.00001 0.00000 0.00001 0.00001 2.62613 R3 2.03491 0.00000 0.00000 -0.00006 -0.00006 2.03485 R4 4.36744 -0.00001 0.00000 0.00263 0.00263 4.37008 R5 2.69271 -0.00005 0.00000 -0.00011 -0.00011 2.69260 R6 2.07526 0.00000 0.00000 -0.00001 -0.00001 2.07525 R7 2.07683 -0.00001 0.00000 0.00000 0.00000 2.07683 R8 2.69276 -0.00004 0.00000 -0.00027 -0.00027 2.69249 R9 2.03487 0.00000 0.00000 0.00005 0.00005 2.03493 R10 2.63210 -0.00001 0.00000 0.00021 0.00021 2.63232 R11 4.36891 -0.00001 0.00000 -0.00200 -0.00200 4.36692 R12 4.43403 -0.00001 0.00000 -0.00241 -0.00241 4.43162 R13 4.43399 0.00000 0.00000 -0.00224 -0.00224 4.43175 R14 2.62102 0.00000 0.00000 -0.00019 -0.00019 2.62083 R15 2.65862 -0.00001 0.00000 0.00000 0.00000 2.65862 R16 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R17 2.86270 0.00000 0.00000 -0.00009 -0.00009 2.86262 R18 2.05678 0.00000 0.00000 -0.00001 -0.00001 2.05678 R19 2.94357 0.00000 0.00000 0.00004 0.00004 2.94361 R20 2.06892 0.00000 0.00000 0.00005 0.00005 2.06897 R21 2.07483 0.00000 0.00000 0.00001 0.00001 2.07484 R22 2.86264 0.00000 0.00000 0.00012 0.00012 2.86276 R23 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 R24 2.07485 0.00000 0.00000 -0.00003 -0.00003 2.07482 R25 2.62092 0.00001 0.00000 0.00010 0.00010 2.62102 R26 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R27 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05508 A1 1.90212 -0.00001 0.00000 0.00019 0.00019 1.90230 A2 1.99790 0.00000 0.00000 0.00025 0.00025 1.99815 A3 1.86389 0.00001 0.00000 -0.00009 -0.00009 1.86380 A4 2.21590 0.00000 0.00000 0.00046 0.00046 2.21636 A5 1.86466 0.00000 0.00000 -0.00053 -0.00053 1.86413 A6 1.54442 0.00000 0.00000 -0.00080 -0.00080 1.54362 A7 1.86603 0.00000 0.00000 -0.00006 -0.00006 1.86597 A8 1.91692 0.00000 0.00000 -0.00006 -0.00006 1.91686 A9 1.91817 0.00000 0.00000 -0.00009 -0.00009 1.91807 A10 1.87364 0.00001 0.00000 0.00001 0.00001 1.87365 A11 1.91962 0.00000 0.00000 0.00002 0.00002 1.91964 A12 1.91688 0.00000 0.00000 0.00007 0.00007 1.91694 A13 1.91812 0.00000 0.00000 0.00006 0.00006 1.91818 A14 2.21615 0.00000 0.00000 -0.00031 -0.00031 2.21584 A15 1.90227 -0.00001 0.00000 -0.00030 -0.00030 1.90198 A16 1.86434 0.00000 0.00000 0.00049 0.00049 1.86483 A17 1.99806 0.00001 0.00000 -0.00025 -0.00025 1.99781 A18 1.54393 0.00000 0.00000 0.00073 0.00073 1.54466 A19 1.86381 0.00001 0.00000 0.00015 0.00015 1.86396 A20 1.82191 0.00000 0.00000 0.00033 0.00033 1.82225 A21 1.82184 0.00000 0.00000 0.00058 0.00058 1.82242 A22 1.05746 0.00001 0.00000 0.00065 0.00065 1.05811 A23 1.86600 0.00001 0.00000 0.00003 0.00003 1.86602 A24 2.06717 0.00000 0.00000 0.00018 0.00018 2.06735 A25 2.09922 0.00000 0.00000 -0.00008 -0.00008 2.09914 A26 2.09122 0.00000 0.00000 -0.00003 -0.00003 2.09119 A27 1.72902 0.00000 0.00000 -0.00049 -0.00049 1.72853 A28 1.63603 0.00000 0.00000 -0.00064 -0.00064 1.63539 A29 1.73978 0.00000 0.00000 0.00001 0.00001 1.73979 A30 2.09788 0.00000 0.00000 0.00034 0.00034 2.09822 A31 2.08017 0.00000 0.00000 0.00004 0.00004 2.08021 A32 2.01687 0.00000 0.00000 0.00012 0.00012 2.01699 A33 1.96742 0.00000 0.00000 -0.00004 -0.00004 1.96738 A34 1.91060 -0.00001 0.00000 -0.00010 -0.00009 1.91050 A35 1.87866 0.00000 0.00000 0.00015 0.00015 1.87881 A36 1.94948 0.00000 0.00000 0.00004 0.00004 1.94953 A37 1.90772 0.00000 0.00000 -0.00001 -0.00001 1.90772 A38 1.84455 0.00000 0.00000 -0.00005 -0.00005 1.84450 A39 1.96740 0.00000 0.00000 0.00002 0.00002 1.96743 A40 1.94950 0.00000 0.00000 0.00001 0.00001 1.94950 A41 1.90771 0.00000 0.00000 0.00002 0.00002 1.90773 A42 1.91060 -0.00001 0.00000 -0.00008 -0.00008 1.91052 A43 1.87872 0.00000 0.00000 -0.00004 -0.00004 1.87868 A44 1.84451 0.00000 0.00000 0.00007 0.00007 1.84458 A45 1.63571 0.00000 0.00000 0.00039 0.00039 1.63610 A46 1.72872 0.00000 0.00000 0.00044 0.00044 1.72916 A47 1.73977 0.00000 0.00000 0.00004 0.00004 1.73980 A48 2.09804 0.00000 0.00000 -0.00015 -0.00015 2.09789 A49 2.01694 0.00000 0.00000 -0.00011 -0.00011 2.01684 A50 2.08023 0.00000 0.00000 -0.00013 -0.00013 2.08010 A51 2.06728 0.00000 0.00000 -0.00016 -0.00016 2.06712 A52 2.09121 0.00000 0.00000 0.00002 0.00002 2.09123 A53 2.09917 0.00000 0.00000 0.00007 0.00007 2.09924 A54 2.15517 -0.00001 0.00000 -0.00001 -0.00001 2.15516 A55 2.15526 -0.00001 0.00000 -0.00031 -0.00031 2.15495 D1 -0.09814 0.00000 0.00000 0.00007 0.00007 -0.09807 D2 -2.69483 0.00000 0.00000 -0.00139 -0.00139 -2.69622 D3 1.91026 0.00000 0.00000 -0.00051 -0.00051 1.90975 D4 -2.51081 0.00001 0.00000 0.00090 0.00090 -2.50992 D5 0.00020 0.00000 0.00000 -0.00062 -0.00062 -0.00042 D6 2.00792 0.00001 0.00000 -0.00034 -0.00034 2.00758 D7 -0.00080 0.00000 0.00000 0.00248 0.00248 0.00168 D8 2.51021 0.00000 0.00000 0.00096 0.00096 2.51118 D9 -1.76525 0.00000 0.00000 0.00124 0.00124 -1.76401 D10 1.76447 0.00000 0.00000 0.00119 0.00119 1.76565 D11 -2.00770 -0.00001 0.00000 -0.00033 -0.00033 -2.00804 D12 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D13 -3.01942 0.00001 0.00000 0.00018 0.00018 -3.01923 D14 -0.90073 0.00001 0.00000 0.00031 0.00031 -0.90042 D15 1.13654 0.00001 0.00000 0.00029 0.00029 1.13683 D16 -0.98596 0.00000 0.00000 0.00010 0.00010 -0.98586 D17 1.13273 0.00000 0.00000 0.00022 0.00022 1.13295 D18 -3.11319 0.00000 0.00000 0.00020 0.00020 -3.11299 D19 1.25414 0.00000 0.00000 0.00019 0.00019 1.25433 D20 -2.91035 0.00001 0.00000 0.00031 0.00031 -2.91004 D21 -0.87308 0.00000 0.00000 0.00029 0.00029 -0.87279 D22 2.24029 0.00000 0.00000 0.00056 0.00056 2.24085 D23 -1.92877 0.00000 0.00000 0.00049 0.00049 -1.92828 D24 0.15686 0.00000 0.00000 0.00051 0.00051 0.15737 D25 0.48137 0.00000 0.00000 -0.00039 -0.00039 0.48098 D26 1.57687 0.00001 0.00000 0.00043 0.00043 1.57730 D27 2.59388 0.00000 0.00000 -0.00052 -0.00052 2.59336 D28 -2.59381 0.00000 0.00000 0.00031 0.00031 -2.59350 D29 -1.57688 -0.00001 0.00000 -0.00039 -0.00039 -1.57727 D30 -0.48139 0.00000 0.00000 0.00044 0.00044 -0.48095 D31 -0.15674 0.00000 0.00000 -0.00089 -0.00089 -0.15763 D32 -2.24019 0.00000 0.00000 -0.00087 -0.00087 -2.24106 D33 1.92892 0.00000 0.00000 -0.00096 -0.00096 1.92796 D34 0.09782 0.00000 0.00000 0.00093 0.00093 0.09875 D35 2.69541 -0.00001 0.00000 -0.00040 -0.00040 2.69501 D36 -1.91024 0.00000 0.00000 0.00043 0.00043 -1.90981 D37 -1.13282 0.00000 0.00000 0.00010 0.00010 -1.13272 D38 0.98590 0.00000 0.00000 0.00011 0.00011 0.98601 D39 3.11309 0.00000 0.00000 0.00012 0.00012 3.11321 D40 2.91024 0.00000 0.00000 0.00006 0.00006 2.91030 D41 -1.25422 0.00000 0.00000 0.00007 0.00007 -1.25415 D42 0.87297 0.00000 0.00000 0.00008 0.00008 0.87305 D43 0.90062 -0.00001 0.00000 0.00007 0.00007 0.90069 D44 3.01934 -0.00001 0.00000 0.00008 0.00008 3.01942 D45 -1.13666 -0.00001 0.00000 0.00009 0.00009 -1.13657 D46 1.26964 0.00000 0.00000 0.00151 0.00151 1.27115 D47 -0.45151 0.00000 0.00000 0.00090 0.00090 -0.45061 D48 -1.26999 0.00000 0.00000 -0.00034 -0.00034 -1.27033 D49 0.45128 0.00000 0.00000 -0.00015 -0.00015 0.45114 D50 1.13767 0.00000 0.00000 -0.00008 -0.00008 1.13759 D51 -0.60319 0.00000 0.00000 0.00089 0.00089 -0.60229 D52 2.99663 0.00000 0.00000 -0.00036 -0.00036 2.99627 D53 -1.76251 0.00000 0.00000 -0.00039 -0.00039 -1.76290 D54 2.77982 0.00000 0.00000 0.00058 0.00058 2.78040 D55 0.09645 0.00000 0.00000 -0.00067 -0.00067 0.09578 D56 0.00020 0.00000 0.00000 -0.00062 -0.00062 -0.00042 D57 -2.90131 0.00000 0.00000 -0.00031 -0.00031 -2.90162 D58 2.90152 0.00000 0.00000 -0.00032 -0.00032 2.90120 D59 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D60 -1.22189 0.00000 0.00000 -0.00028 -0.00028 -1.22217 D61 0.95930 0.00000 0.00000 -0.00032 -0.00032 0.95898 D62 2.95617 0.00000 0.00000 -0.00035 -0.00035 2.95582 D63 0.57146 0.00000 0.00000 -0.00118 -0.00118 0.57028 D64 2.75264 0.00000 0.00000 -0.00122 -0.00122 2.75142 D65 -1.53367 0.00000 0.00000 -0.00125 -0.00125 -1.53492 D66 -3.01251 0.00000 0.00000 0.00001 0.00001 -3.01250 D67 -0.83132 0.00000 0.00000 -0.00003 -0.00003 -0.83136 D68 1.16554 0.00000 0.00000 -0.00006 -0.00006 1.16549 D69 -0.00034 0.00000 0.00000 0.00108 0.00108 0.00075 D70 2.15948 -0.00001 0.00000 0.00100 0.00100 2.16048 D71 -2.08879 0.00000 0.00000 0.00110 0.00110 -2.08769 D72 -2.16016 0.00001 0.00000 0.00121 0.00121 -2.15895 D73 -0.00034 0.00000 0.00000 0.00112 0.00112 0.00078 D74 2.03457 0.00000 0.00000 0.00123 0.00123 2.03579 D75 2.08807 0.00000 0.00000 0.00124 0.00124 2.08931 D76 -2.03530 0.00000 0.00000 0.00116 0.00116 -2.03414 D77 -0.00039 0.00000 0.00000 0.00126 0.00126 0.00087 D78 -1.77389 0.00000 0.00000 -0.00132 -0.00132 -1.77521 D79 0.41765 0.00000 0.00000 -0.00141 -0.00141 0.41624 D80 2.49057 0.00000 0.00000 -0.00142 -0.00142 2.48915 D81 1.22200 0.00000 0.00000 -0.00011 -0.00011 1.22189 D82 -0.57083 0.00000 0.00000 -0.00083 -0.00083 -0.57166 D83 3.01246 0.00000 0.00000 0.00011 0.00011 3.01257 D84 -0.95919 0.00000 0.00000 -0.00007 -0.00007 -0.95926 D85 -2.75202 0.00000 0.00000 -0.00080 -0.00080 -2.75281 D86 0.83127 0.00000 0.00000 0.00015 0.00015 0.83142 D87 -2.95604 0.00000 0.00000 -0.00009 -0.00009 -2.95614 D88 1.53431 0.00000 0.00000 -0.00082 -0.00082 1.53349 D89 -1.16559 0.00000 0.00000 0.00013 0.00012 -1.16546 D90 -0.41713 0.00000 0.00000 -0.00029 -0.00029 -0.41742 D91 1.77440 0.00000 0.00000 -0.00032 -0.00032 1.77408 D92 -2.49002 0.00000 0.00000 -0.00037 -0.00037 -2.49039 D93 -1.13760 0.00000 0.00000 -0.00015 -0.00015 -1.13776 D94 1.76278 0.00000 0.00000 -0.00048 -0.00048 1.76230 D95 0.60273 0.00000 0.00000 0.00054 0.00054 0.60327 D96 -2.78007 0.00000 0.00000 0.00022 0.00022 -2.77985 D97 -2.99638 0.00000 0.00000 -0.00043 -0.00043 -2.99681 D98 -0.09599 0.00000 0.00000 -0.00075 -0.00075 -0.09675 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002095 0.001800 NO RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-5.320633D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738666 -0.694489 -0.998537 2 8 0 -1.820360 -1.148395 -0.247701 3 6 0 -2.428908 -0.000929 0.338156 4 6 0 -0.738750 0.695197 -0.997552 5 1 0 -0.456795 -1.341748 -1.811615 6 1 0 -3.506297 -0.001185 0.125494 7 1 0 -2.260373 -0.001572 1.424169 8 1 0 -0.458204 1.343221 -1.810534 9 8 0 -1.821076 1.147532 -0.246351 10 6 0 2.118319 -0.702255 -0.657260 11 6 0 1.174761 -1.363819 0.114412 12 6 0 0.727225 -0.779496 1.438420 13 6 0 0.726645 0.778197 1.439185 14 6 0 1.172767 1.364242 0.115377 15 6 0 2.117554 0.704624 -0.656638 16 1 0 -0.254899 -1.184802 1.702717 17 1 0 1.073705 -2.443334 0.019298 18 1 0 2.686100 -1.242351 -1.411319 19 1 0 -0.255568 1.182479 1.704644 20 1 0 1.416002 1.141054 2.212882 21 1 0 1.070820 2.443799 0.021621 22 1 0 2.684733 1.246032 -1.410195 23 1 0 1.416190 -1.142585 2.212377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392784 0.000000 3 C 2.263778 1.424864 0.000000 4 C 1.389686 2.265169 2.263922 0.000000 5 H 1.076797 2.083871 3.210692 2.211638 0.000000 6 H 3.066578 2.073102 1.098177 3.066839 3.853436 7 H 2.943677 2.074600 1.099013 2.943732 3.939450 8 H 2.211393 3.241306 3.210496 1.076838 2.684969 9 O 2.265047 2.295928 1.424806 1.392961 3.241579 10 C 2.877307 3.984967 4.707439 3.198674 2.893562 11 C 2.312545 3.024613 3.859269 3.022836 2.524291 12 C 2.845141 3.077220 3.431898 3.202774 3.504392 13 C 3.202878 3.611727 3.431736 2.844637 4.057388 14 C 3.022045 3.924790 3.858158 2.310872 3.700156 15 C 3.198813 4.371278 4.707200 2.876592 3.485525 16 H 2.787690 2.501224 2.826640 3.325652 3.523624 17 H 2.716457 3.181787 4.281975 3.764221 2.628339 18 H 3.492788 4.655214 5.546629 3.956627 3.169844 19 H 3.326196 3.419532 2.826862 2.787969 4.333162 20 H 4.280774 4.665843 4.427421 3.892125 5.086085 21 H 3.763484 4.619016 4.280768 2.714933 4.474900 22 H 3.956608 5.232641 5.546257 3.491981 4.089859 23 H 3.892835 4.065375 4.427285 4.280754 4.443001 6 7 8 9 10 6 H 0.000000 7 H 1.799690 0.000000 8 H 3.853116 3.939491 0.000000 9 O 2.073111 2.074623 2.083839 0.000000 10 C 5.721932 4.898596 3.486041 4.371429 0.000000 11 C 4.875367 3.920628 3.701359 3.925822 1.386883 12 C 4.500251 3.087250 4.057939 3.611887 2.516541 13 C 4.500113 3.087157 3.504824 3.077064 2.919516 14 C 4.874232 3.919801 2.523815 3.023393 2.400302 15 C 5.721678 4.898440 2.893754 3.984634 1.406880 16 H 3.802653 2.345111 4.333032 3.419292 3.381495 17 H 5.191512 4.364853 4.475827 4.620027 2.140164 18 H 6.499852 5.834991 4.090380 5.232909 1.087513 19 H 3.802896 2.345184 3.524681 2.501683 3.842675 20 H 5.467260 3.929809 4.443130 4.065285 3.482636 21 H 5.190254 4.363923 2.627923 3.180436 3.384640 22 H 6.499442 5.834742 3.169822 4.654734 2.164154 23 H 5.467061 3.929414 5.086885 4.665819 2.986920 11 12 13 14 15 11 C 0.000000 12 C 1.514833 0.000000 13 C 2.558137 1.557693 0.000000 14 C 2.728062 2.558235 1.514907 0.000000 15 C 2.400382 2.919742 2.516448 1.386984 0.000000 16 H 2.144455 1.094849 2.210485 3.324983 3.842528 17 H 1.088398 2.214117 3.537625 3.810076 3.384694 18 H 2.150990 3.488902 4.005927 3.378655 2.164140 19 H 3.325404 2.210453 1.094831 2.144516 3.381671 20 H 3.276609 2.182365 1.097946 2.123324 2.986100 21 H 3.810166 3.537655 2.214085 1.088405 2.140191 22 H 3.378723 4.006146 3.488831 2.151135 1.087503 23 H 2.123367 1.097960 2.182362 3.277324 3.483582 16 17 18 19 20 16 H 0.000000 17 H 2.486562 0.000000 18 H 4.283691 2.467558 0.000000 19 H 2.367282 4.213535 4.923661 0.000000 20 H 2.908915 4.216257 4.519802 1.747618 0.000000 21 H 4.213117 4.887134 4.272020 2.486522 2.572531 22 H 4.923476 4.272035 2.488384 4.283880 3.840233 23 H 1.747591 2.572710 3.841067 2.908348 2.283640 21 22 23 21 H 0.000000 22 H 2.467683 0.000000 23 H 4.216733 4.520810 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755900 -0.694258 -0.972892 2 8 0 -1.813034 -1.148007 -0.187765 3 6 0 -2.402233 -0.000466 0.417406 4 6 0 -0.755668 0.695427 -0.971801 5 1 0 -0.500398 -1.341509 -1.794645 6 1 0 -3.485892 -0.000487 0.239427 7 1 0 -2.198935 -0.001231 1.497451 8 1 0 -0.501223 1.343460 -1.793319 9 8 0 -1.813237 1.147920 -0.186220 10 6 0 2.110564 -0.702630 -0.723474 11 6 0 1.192121 -1.364066 0.078031 12 6 0 0.787423 -0.779759 1.415762 13 6 0 0.787186 0.777934 1.416661 14 6 0 1.190716 1.363996 0.079262 15 6 0 2.110107 0.704250 -0.722723 16 1 0 -0.185797 -1.184889 1.711410 17 1 0 1.087844 -2.443552 -0.013872 18 1 0 2.653744 -1.242779 -1.495405 19 1 0 -0.185919 1.182392 1.713533 20 1 0 1.501091 1.140589 2.167865 21 1 0 1.086033 2.443581 -0.011093 22 1 0 2.652923 1.245604 -1.494052 23 1 0 1.500795 -1.143051 2.167184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116226 1.0147104 0.9502706 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8646922515 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exob3pop_other.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000460 0.000013 -0.000108 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506565016 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 0.000040239 -0.000004055 0.000010494 2 8 -0.000009117 -0.000002824 -0.000002940 3 6 -0.000003938 0.000002227 0.000001782 4 6 -0.000033466 -0.000000554 -0.000012977 5 1 -0.000008112 -0.000000254 -0.000007483 6 1 0.000000171 0.000002719 -0.000000593 7 1 0.000002964 -0.000000171 0.000001384 8 1 0.000009754 0.000000104 0.000007443 9 8 0.000006615 0.000004851 0.000001558 10 6 0.000021259 0.000002978 -0.000003595 11 6 -0.000026518 -0.000005815 -0.000006295 12 6 0.000000386 0.000001623 0.000009556 13 6 -0.000000770 0.000001875 -0.000005760 14 6 0.000022989 -0.000006697 0.000007917 15 6 -0.000019697 0.000002819 0.000004936 16 1 0.000002638 -0.000000095 -0.000004231 17 1 0.000006687 -0.000001171 0.000003067 18 1 0.000000631 0.000000857 0.000000910 19 1 -0.000004511 0.000001413 0.000000070 20 1 0.000000027 0.000000401 0.000001423 21 1 -0.000006580 -0.000001328 -0.000005307 22 1 -0.000001102 0.000000542 -0.000000984 23 1 -0.000000551 0.000000558 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040239 RMS 0.000009433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012141 RMS 0.000002557 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03930 0.00075 0.00129 0.00216 0.00451 Eigenvalues --- 0.00535 0.01372 0.01420 0.01472 0.01480 Eigenvalues --- 0.01771 0.01959 0.02290 0.02327 0.02506 Eigenvalues --- 0.02856 0.03067 0.03280 0.03290 0.03658 Eigenvalues --- 0.04017 0.04246 0.04683 0.04927 0.05223 Eigenvalues --- 0.05231 0.05355 0.05413 0.06055 0.06359 Eigenvalues --- 0.08155 0.08264 0.08780 0.09283 0.11104 Eigenvalues --- 0.11644 0.12035 0.12652 0.15399 0.16158 Eigenvalues --- 0.16859 0.18788 0.22903 0.23767 0.25387 Eigenvalues --- 0.25875 0.27422 0.28170 0.29651 0.30199 Eigenvalues --- 0.30795 0.31875 0.33142 0.33775 0.34975 Eigenvalues --- 0.35000 0.35867 0.35956 0.38580 0.38713 Eigenvalues --- 0.40516 0.40822 0.43024 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 D35 1 0.56630 0.56420 -0.17061 0.16971 0.14830 D2 R2 D10 D9 D95 1 -0.14740 -0.13188 -0.11590 0.11485 -0.10653 RFO step: Lambda0=6.569343333D-11 Lambda=-7.31686206D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023563 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63198 0.00001 0.00000 0.00018 0.00018 2.63216 R2 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R3 2.03485 0.00000 0.00000 0.00004 0.00004 2.03489 R4 4.37008 0.00000 0.00000 -0.00147 -0.00147 4.36861 R5 2.69260 0.00001 0.00000 -0.00005 -0.00005 2.69255 R6 2.07525 0.00000 0.00000 -0.00002 -0.00002 2.07524 R7 2.07683 0.00000 0.00000 0.00001 0.00001 2.07684 R8 2.69249 0.00000 0.00000 0.00005 0.00005 2.69254 R9 2.03493 0.00000 0.00000 -0.00004 -0.00004 2.03489 R10 2.63232 0.00000 0.00000 -0.00017 -0.00017 2.63215 R11 4.36692 0.00000 0.00000 0.00153 0.00153 4.36845 R12 4.43162 0.00000 0.00000 -0.00132 -0.00132 4.43030 R13 4.43175 0.00000 0.00000 -0.00112 -0.00112 4.43064 R14 2.62083 0.00001 0.00000 0.00010 0.00010 2.62093 R15 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R16 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R17 2.86262 0.00000 0.00000 0.00007 0.00007 2.86269 R18 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R19 2.94361 0.00000 0.00000 0.00000 0.00000 2.94362 R20 2.06897 0.00000 0.00000 -0.00002 -0.00002 2.06894 R21 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07483 R22 2.86276 0.00000 0.00000 -0.00007 -0.00007 2.86269 R23 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 R24 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R25 2.62102 -0.00001 0.00000 -0.00011 -0.00011 2.62091 R26 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R27 2.05508 0.00000 0.00000 0.00001 0.00001 2.05509 A1 1.90230 0.00000 0.00000 -0.00019 -0.00019 1.90212 A2 1.99815 0.00000 0.00000 -0.00019 -0.00019 1.99796 A3 1.86380 0.00000 0.00000 0.00015 0.00015 1.86395 A4 2.21636 0.00000 0.00000 -0.00025 -0.00025 2.21610 A5 1.86413 0.00000 0.00000 0.00035 0.00035 1.86447 A6 1.54362 0.00000 0.00000 0.00052 0.00052 1.54414 A7 1.86597 0.00000 0.00000 0.00000 0.00000 1.86597 A8 1.91686 0.00000 0.00000 0.00004 0.00004 1.91690 A9 1.91807 0.00000 0.00000 0.00005 0.00005 1.91813 A10 1.87365 0.00000 0.00000 -0.00002 -0.00002 1.87363 A11 1.91964 0.00000 0.00000 0.00002 0.00002 1.91966 A12 1.91694 0.00000 0.00000 -0.00004 -0.00004 1.91690 A13 1.91818 0.00000 0.00000 -0.00006 -0.00005 1.91812 A14 2.21584 0.00000 0.00000 0.00026 0.00026 2.21610 A15 1.90198 0.00001 0.00000 0.00017 0.00017 1.90215 A16 1.86483 0.00000 0.00000 -0.00035 -0.00035 1.86448 A17 1.99781 0.00000 0.00000 0.00016 0.00016 1.99797 A18 1.54466 0.00000 0.00000 -0.00053 -0.00053 1.54413 A19 1.86396 0.00000 0.00000 -0.00006 -0.00006 1.86390 A20 1.82225 0.00000 0.00000 0.00038 0.00038 1.82262 A21 1.82242 0.00000 0.00000 0.00031 0.00031 1.82273 A22 1.05811 0.00000 0.00000 0.00033 0.00033 1.05844 A23 1.86602 0.00000 0.00000 -0.00006 -0.00006 1.86596 A24 2.06735 -0.00001 0.00000 -0.00011 -0.00011 2.06724 A25 2.09914 0.00000 0.00000 0.00005 0.00005 2.09919 A26 2.09119 0.00000 0.00000 0.00002 0.00002 2.09121 A27 1.72853 0.00000 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0.00000 0.00000 -0.00031 -0.00031 1.72885 A47 1.73980 0.00000 0.00000 -0.00005 -0.00005 1.73975 A48 2.09789 0.00000 0.00000 0.00015 0.00015 2.09804 A49 2.01684 0.00000 0.00000 0.00008 0.00008 2.01692 A50 2.08010 0.00000 0.00000 0.00007 0.00007 2.08016 A51 2.06712 0.00001 0.00000 0.00012 0.00012 2.06724 A52 2.09123 0.00000 0.00000 -0.00002 -0.00002 2.09121 A53 2.09924 0.00000 0.00000 -0.00005 -0.00005 2.09919 A54 2.15516 0.00000 0.00000 -0.00015 -0.00015 2.15501 A55 2.15495 0.00000 0.00000 -0.00011 -0.00011 2.15484 D1 -0.09807 0.00000 0.00000 -0.00067 -0.00067 -0.09874 D2 -2.69622 0.00000 0.00000 0.00032 0.00032 -2.69590 D3 1.90975 0.00000 0.00000 -0.00028 -0.00028 1.90947 D4 -2.50992 0.00000 0.00000 -0.00060 -0.00060 -2.51052 D5 -0.00042 0.00000 0.00000 0.00045 0.00045 0.00002 D6 2.00758 0.00000 0.00000 0.00028 0.00028 2.00786 D7 0.00168 -0.00001 0.00000 -0.00172 -0.00172 -0.00004 D8 2.51118 0.00000 0.00000 -0.00067 -0.00067 2.51050 D9 -1.76401 0.00000 0.00000 -0.00084 -0.00084 -1.76485 D10 1.76565 0.00000 0.00000 -0.00086 -0.00086 1.76480 D11 -2.00804 0.00000 0.00000 0.00019 0.00019 -2.00785 D12 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D13 -3.01923 0.00000 0.00000 -0.00008 -0.00008 -3.01931 D14 -0.90042 0.00000 0.00000 -0.00011 -0.00011 -0.90053 D15 1.13683 0.00000 0.00000 -0.00011 -0.00011 1.13672 D16 -0.98586 0.00000 0.00000 -0.00005 -0.00005 -0.98591 D17 1.13295 0.00000 0.00000 -0.00008 -0.00008 1.13286 D18 -3.11299 0.00000 0.00000 -0.00009 -0.00009 -3.11308 D19 1.25433 0.00000 0.00000 -0.00006 -0.00006 1.25427 D20 -2.91004 0.00000 0.00000 -0.00009 -0.00009 -2.91014 D21 -0.87279 0.00000 0.00000 -0.00010 -0.00010 -0.87289 D22 2.24085 0.00000 0.00000 0.00060 0.00060 2.24145 D23 -1.92828 0.00000 0.00000 0.00068 0.00068 -1.92760 D24 0.15737 0.00000 0.00000 0.00064 0.00064 0.15800 D25 0.48098 0.00000 0.00000 -0.00025 -0.00025 0.48073 D26 1.57730 0.00000 0.00000 0.00020 0.00020 1.57750 D27 2.59336 0.00000 0.00000 -0.00015 -0.00015 2.59321 D28 -2.59350 0.00000 0.00000 0.00030 0.00030 -2.59320 D29 -1.57727 0.00000 0.00000 -0.00023 -0.00023 -1.57750 D30 -0.48095 0.00000 0.00000 0.00022 0.00022 -0.48073 D31 -0.15763 0.00000 0.00000 -0.00036 -0.00036 -0.15799 D32 -2.24106 0.00000 0.00000 -0.00038 -0.00038 -2.24144 D33 1.92796 0.00000 0.00000 -0.00034 -0.00034 1.92762 D34 0.09875 0.00000 0.00000 -0.00005 -0.00005 0.09870 D35 2.69501 0.00000 0.00000 0.00090 0.00090 2.69591 D36 -1.90981 0.00000 0.00000 0.00031 0.00031 -1.90950 D37 -1.13272 0.00000 0.00000 -0.00009 -0.00009 -1.13281 D38 0.98601 0.00000 0.00000 -0.00005 -0.00005 0.98596 D39 3.11321 0.00000 0.00000 -0.00009 -0.00009 3.11312 D40 2.91030 0.00000 0.00000 -0.00010 -0.00010 2.91020 D41 -1.25415 0.00000 0.00000 -0.00007 -0.00007 -1.25422 D42 0.87305 0.00000 0.00000 -0.00010 -0.00010 0.87294 D43 0.90069 0.00000 0.00000 -0.00009 -0.00009 0.90060 D44 3.01942 0.00000 0.00000 -0.00006 -0.00006 3.01936 D45 -1.13657 0.00000 0.00000 -0.00009 -0.00009 -1.13666 D46 1.27115 0.00000 0.00000 0.00013 0.00013 1.27128 D47 -0.45061 0.00000 0.00000 -0.00008 -0.00008 -0.45070 D48 -1.27033 0.00000 0.00000 -0.00065 -0.00065 -1.27098 D49 0.45114 0.00000 0.00000 -0.00032 -0.00032 0.45082 D50 1.13759 0.00000 0.00000 0.00004 0.00004 1.13763 D51 -0.60229 0.00000 0.00000 -0.00046 -0.00046 -0.60276 D52 2.99627 0.00000 0.00000 0.00027 0.00027 2.99653 D53 -1.76290 0.00000 0.00000 0.00025 0.00025 -1.76265 D54 2.78040 0.00000 0.00000 -0.00025 -0.00025 2.78015 D55 0.09578 0.00000 0.00000 0.00048 0.00048 0.09626 D56 -0.00042 0.00000 0.00000 0.00045 0.00045 0.00003 D57 -2.90162 0.00000 0.00000 0.00024 0.00024 -2.90138 D58 2.90120 0.00000 0.00000 0.00024 0.00024 2.90144 D59 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D60 -1.22217 0.00000 0.00000 0.00005 0.00005 -1.22212 D61 0.95898 0.00000 0.00000 0.00003 0.00003 0.95901 D62 2.95582 0.00000 0.00000 0.00005 0.00005 2.95587 D63 0.57028 0.00000 0.00000 0.00056 0.00056 0.57084 D64 2.75142 0.00000 0.00000 0.00055 0.00055 2.75197 D65 -1.53492 0.00000 0.00000 0.00056 0.00056 -1.53436 D66 -3.01250 0.00000 0.00000 -0.00014 -0.00014 -3.01264 D67 -0.83136 0.00000 0.00000 -0.00016 -0.00016 -0.83151 D68 1.16549 0.00000 0.00000 -0.00014 -0.00014 1.16535 D69 0.00075 0.00000 0.00000 -0.00059 -0.00059 0.00016 D70 2.16048 0.00000 0.00000 -0.00058 -0.00058 2.15990 D71 -2.08769 0.00000 0.00000 -0.00063 -0.00063 -2.08831 D72 -2.15895 0.00000 0.00000 -0.00055 -0.00055 -2.15951 D73 0.00078 0.00000 0.00000 -0.00055 -0.00055 0.00023 D74 2.03579 0.00000 0.00000 -0.00059 -0.00059 2.03520 D75 2.08931 0.00000 0.00000 -0.00061 -0.00061 2.08870 D76 -2.03414 0.00000 0.00000 -0.00061 -0.00061 -2.03475 D77 0.00087 0.00000 0.00000 -0.00065 -0.00065 0.00023 D78 -1.77521 0.00000 0.00000 0.00030 0.00030 -1.77491 D79 0.41624 0.00000 0.00000 0.00030 0.00030 0.41654 D80 2.48915 0.00000 0.00000 0.00033 0.00033 2.48948 D81 1.22189 0.00000 0.00000 0.00006 0.00006 1.22195 D82 -0.57166 0.00000 0.00000 0.00058 0.00058 -0.57109 D83 3.01257 0.00000 0.00000 -0.00014 -0.00014 3.01243 D84 -0.95926 0.00000 0.00000 0.00005 0.00005 -0.95921 D85 -2.75281 0.00000 0.00000 0.00057 0.00057 -2.75225 D86 0.83142 0.00000 0.00000 -0.00015 -0.00015 0.83127 D87 -2.95614 0.00000 0.00000 0.00006 0.00006 -2.95608 D88 1.53349 0.00000 0.00000 0.00058 0.00058 1.53407 D89 -1.16546 0.00000 0.00000 -0.00014 -0.00014 -1.16560 D90 -0.41742 0.00000 0.00000 0.00059 0.00059 -0.41683 D91 1.77408 0.00000 0.00000 0.00059 0.00059 1.77466 D92 -2.49039 0.00000 0.00000 0.00063 0.00063 -2.48976 D93 -1.13776 0.00000 0.00000 0.00003 0.00003 -1.13772 D94 1.76230 0.00000 0.00000 0.00025 0.00025 1.76256 D95 0.60327 0.00000 0.00000 -0.00048 -0.00048 0.60279 D96 -2.77985 0.00000 0.00000 -0.00026 -0.00026 -2.78011 D97 -2.99681 0.00000 0.00000 0.00027 0.00027 -2.99654 D98 -0.09675 0.00000 0.00000 0.00049 0.00049 -0.09626 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-3.655121D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0768 -DE/DX = 0.0 ! ! R4 R(1,11) 2.3125 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4249 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0982 -DE/DX = 0.0 ! ! R7 R(3,7) 1.099 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4248 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,9) 1.393 -DE/DX = 0.0 ! ! R11 R(4,14) 2.3109 -DE/DX = 0.0 ! ! R12 R(7,16) 2.3451 -DE/DX = 0.0 ! ! R13 R(7,19) 2.3452 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3869 -DE/DX = 0.0 ! ! R15 R(10,15) 1.4069 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0875 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5148 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0884 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5577 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0948 -DE/DX = 0.0 ! ! R21 R(12,23) 1.098 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5149 -DE/DX = 0.0 ! ! R23 R(13,19) 1.0948 -DE/DX = 0.0 ! ! R24 R(13,20) 1.0979 -DE/DX = 0.0 ! ! R25 R(14,15) 1.387 -DE/DX = 0.0 ! ! R26 R(14,21) 1.0884 -DE/DX = 0.0 ! ! R27 R(15,22) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.994 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.4856 -DE/DX = 0.0 ! ! A3 A(2,1,11) 106.7879 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.988 -DE/DX = 0.0 ! ! A5 A(4,1,11) 106.8067 -DE/DX = 0.0 ! ! A6 A(5,1,11) 88.4431 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.912 -DE/DX = 0.0 ! ! A8 A(2,3,6) 109.828 -DE/DX = 0.0 ! ! A9 A(2,3,7) 109.8975 -DE/DX = 0.0 ! ! A10 A(2,3,9) 107.3524 -DE/DX = 0.0 ! ! A11 A(6,3,7) 109.987 -DE/DX = 0.0 ! ! A12 A(6,3,9) 109.8328 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.9034 -DE/DX = 0.0 ! ! A14 A(1,4,8) 126.9582 -DE/DX = 0.0 ! ! A15 A(1,4,9) 108.9752 -DE/DX = 0.0 ! ! A16 A(1,4,14) 106.8467 -DE/DX = 0.0 ! ! A17 A(8,4,9) 114.4662 -DE/DX = 0.0 ! ! A18 A(8,4,14) 88.5024 -DE/DX = 0.0 ! ! A19 A(9,4,14) 106.797 -DE/DX = 0.0 ! ! A20 A(3,7,16) 104.4071 -DE/DX = 0.0 ! ! A21 A(3,7,19) 104.4171 -DE/DX = 0.0 ! ! A22 A(16,7,19) 60.6254 -DE/DX = 0.0 ! ! A23 A(3,9,4) 106.9154 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4505 -DE/DX = 0.0 ! ! A25 A(11,10,18) 120.2717 -DE/DX = 0.0 ! ! A26 A(15,10,18) 119.8165 -DE/DX = 0.0 ! ! A27 A(1,11,10) 99.0375 -DE/DX = 0.0 ! ! A28 A(1,11,12) 93.7009 -DE/DX = 0.0 ! ! A29 A(1,11,17) 99.6827 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.2194 -DE/DX = 0.0 ! ! A31 A(10,11,17) 119.1873 -DE/DX = 0.0 ! ! A32 A(12,11,17) 115.5651 -DE/DX = 0.0 ! ! A33 A(11,12,13) 112.7228 -DE/DX = 0.0 ! ! A34 A(11,12,16) 109.4639 -DE/DX = 0.0 ! ! A35 A(11,12,23) 107.6477 -DE/DX = 0.0 ! ! A36 A(13,12,16) 111.6996 -DE/DX = 0.0 ! ! A37 A(13,12,23) 109.3041 -DE/DX = 0.0 ! ! A38 A(16,12,23) 105.6823 -DE/DX = 0.0 ! ! A39 A(12,13,14) 112.7253 -DE/DX = 0.0 ! ! A40 A(12,13,19) 111.6982 -DE/DX = 0.0 ! ! A41 A(12,13,20) 109.3052 -DE/DX = 0.0 ! ! A42 A(14,13,19) 109.4646 -DE/DX = 0.0 ! ! A43 A(14,13,20) 107.6402 -DE/DX = 0.0 ! ! A44 A(19,13,20) 105.6869 -DE/DX = 0.0 ! ! A45 A(4,14,13) 93.7415 -DE/DX = 0.0 ! ! A46 A(4,14,15) 99.0737 -DE/DX = 0.0 ! ! A47 A(4,14,21) 99.6833 -DE/DX = 0.0 ! ! A48 A(13,14,15) 120.2001 -DE/DX = 0.0 ! ! A49 A(13,14,21) 115.5563 -DE/DX = 0.0 ! ! A50 A(15,14,21) 119.1809 -DE/DX = 0.0 ! ! A51 A(10,15,14) 118.4371 -DE/DX = 0.0 ! ! A52 A(10,15,22) 119.8186 -DE/DX = 0.0 ! ! A53 A(14,15,22) 120.2777 -DE/DX = 0.0 ! ! A54 A(7,16,12) 123.4816 -DE/DX = 0.0 ! ! A55 A(7,19,13) 123.4695 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -5.6192 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -154.4822 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 109.4208 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -143.8076 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) -0.0242 -DE/DX = 0.0 ! ! D6 D(2,1,4,14) 115.0257 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0964 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 143.8798 -DE/DX = 0.0 ! ! D9 D(5,1,4,14) -101.0703 -DE/DX = 0.0 ! ! D10 D(11,1,4,8) 101.1645 -DE/DX = 0.0 ! ! D11 D(11,1,4,9) -115.0521 -DE/DX = 0.0 ! ! D12 D(11,1,4,14) -0.0021 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) -172.9892 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -51.5903 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) 65.1356 -DE/DX = 0.0 ! ! D16 D(4,1,11,10) -56.4858 -DE/DX = 0.0 ! ! D17 D(4,1,11,12) 64.9131 -DE/DX = 0.0 ! ! D18 D(4,1,11,17) -178.361 -DE/DX = 0.0 ! ! D19 D(5,1,11,10) 71.868 -DE/DX = 0.0 ! ! D20 D(5,1,11,12) -166.7331 -DE/DX = 0.0 ! ! D21 D(5,1,11,17) -50.0071 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) 128.3915 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -110.4824 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) 9.0165 -DE/DX = 0.0 ! ! D25 D(2,3,7,16) 27.5582 -DE/DX = 0.0 ! ! D26 D(2,3,7,19) 90.3728 -DE/DX = 0.0 ! ! D27 D(6,3,7,16) 148.5888 -DE/DX = 0.0 ! ! D28 D(6,3,7,19) -148.5966 -DE/DX = 0.0 ! ! D29 D(9,3,7,16) -90.3708 -DE/DX = 0.0 ! ! D30 D(9,3,7,19) -27.5562 -DE/DX = 0.0 ! ! D31 D(2,3,9,4) -9.0314 -DE/DX = 0.0 ! ! D32 D(6,3,9,4) -128.4032 -DE/DX = 0.0 ! ! D33 D(7,3,9,4) 110.4638 -DE/DX = 0.0 ! ! D34 D(1,4,9,3) 5.6579 -DE/DX = 0.0 ! ! D35 D(8,4,9,3) 154.4128 -DE/DX = 0.0 ! ! D36 D(14,4,9,3) -109.4242 -DE/DX = 0.0 ! ! D37 D(1,4,14,13) -64.9001 -DE/DX = 0.0 ! ! D38 D(1,4,14,15) 56.4943 -DE/DX = 0.0 ! ! D39 D(1,4,14,21) 178.3738 -DE/DX = 0.0 ! ! D40 D(8,4,14,13) 166.7479 -DE/DX = 0.0 ! ! D41 D(8,4,14,15) -71.8576 -DE/DX = 0.0 ! ! D42 D(8,4,14,21) 50.0218 -DE/DX = 0.0 ! ! D43 D(9,4,14,13) 51.6055 -DE/DX = 0.0 ! ! D44 D(9,4,14,15) 172.9999 -DE/DX = 0.0 ! ! D45 D(9,4,14,21) -65.1206 -DE/DX = 0.0 ! ! D46 D(3,7,16,12) 72.8314 -DE/DX = 0.0 ! ! D47 D(19,7,16,12) -25.8182 -DE/DX = 0.0 ! ! D48 D(3,7,19,13) -72.7845 -DE/DX = 0.0 ! ! D49 D(16,7,19,13) 25.8482 -DE/DX = 0.0 ! ! D50 D(15,10,11,1) 65.1791 -DE/DX = 0.0 ! ! D51 D(15,10,11,12) -34.509 -DE/DX = 0.0 ! ! D52 D(15,10,11,17) 171.6734 -DE/DX = 0.0 ! ! D53 D(18,10,11,1) -101.0067 -DE/DX = 0.0 ! ! D54 D(18,10,11,12) 159.3053 -DE/DX = 0.0 ! ! D55 D(18,10,11,17) 5.4876 -DE/DX = 0.0 ! ! D56 D(11,10,15,14) -0.024 -DE/DX = 0.0 ! ! D57 D(11,10,15,22) -166.2505 -DE/DX = 0.0 ! ! D58 D(18,10,15,14) 166.2264 -DE/DX = 0.0 ! ! D59 D(18,10,15,22) -0.0002 -DE/DX = 0.0 ! ! D60 D(1,11,12,13) -70.0249 -DE/DX = 0.0 ! ! D61 D(1,11,12,16) 54.9453 -DE/DX = 0.0 ! ! D62 D(1,11,12,23) 169.3561 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 32.6747 -DE/DX = 0.0 ! ! D64 D(10,11,12,16) 157.6449 -DE/DX = 0.0 ! ! D65 D(10,11,12,23) -87.9443 -DE/DX = 0.0 ! ! D66 D(17,11,12,13) -172.6034 -DE/DX = 0.0 ! ! D67 D(17,11,12,16) -47.6333 -DE/DX = 0.0 ! ! D68 D(17,11,12,23) 66.7776 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 0.0429 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 123.7866 -DE/DX = 0.0 ! ! D71 D(11,12,13,20) -119.6158 -DE/DX = 0.0 ! ! D72 D(16,12,13,14) -123.699 -DE/DX = 0.0 ! ! D73 D(16,12,13,19) 0.0447 -DE/DX = 0.0 ! ! D74 D(16,12,13,20) 116.6424 -DE/DX = 0.0 ! ! D75 D(23,12,13,14) 119.7087 -DE/DX = 0.0 ! ! D76 D(23,12,13,19) -116.5476 -DE/DX = 0.0 ! ! D77 D(23,12,13,20) 0.0501 -DE/DX = 0.0 ! ! D78 D(11,12,16,7) -101.712 -DE/DX = 0.0 ! ! D79 D(13,12,16,7) 23.849 -DE/DX = 0.0 ! ! D80 D(23,12,16,7) 142.6178 -DE/DX = 0.0 ! ! D81 D(12,13,14,4) 70.0091 -DE/DX = 0.0 ! ! D82 D(12,13,14,15) -32.754 -DE/DX = 0.0 ! ! D83 D(12,13,14,21) 172.6073 -DE/DX = 0.0 ! ! D84 D(19,13,14,4) -54.9615 -DE/DX = 0.0 ! ! D85 D(19,13,14,15) -157.7246 -DE/DX = 0.0 ! ! D86 D(19,13,14,21) 47.6366 -DE/DX = 0.0 ! ! D87 D(20,13,14,4) -169.3741 -DE/DX = 0.0 ! ! D88 D(20,13,14,15) 87.8628 -DE/DX = 0.0 ! ! D89 D(20,13,14,21) -66.7759 -DE/DX = 0.0 ! ! D90 D(12,13,19,7) -23.9166 -DE/DX = 0.0 ! ! D91 D(14,13,19,7) 101.6471 -DE/DX = 0.0 ! ! D92 D(20,13,19,7) -142.6886 -DE/DX = 0.0 ! ! D93 D(4,14,15,10) -65.1887 -DE/DX = 0.0 ! ! D94 D(4,14,15,22) 100.9726 -DE/DX = 0.0 ! ! D95 D(13,14,15,10) 34.5648 -DE/DX = 0.0 ! ! D96 D(13,14,15,22) -159.2739 -DE/DX = 0.0 ! ! D97 D(21,14,15,10) -171.7044 -DE/DX = 0.0 ! ! D98 D(21,14,15,22) -5.5431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738666 -0.694489 -0.998537 2 8 0 -1.820360 -1.148395 -0.247701 3 6 0 -2.428908 -0.000929 0.338156 4 6 0 -0.738750 0.695197 -0.997552 5 1 0 -0.456795 -1.341748 -1.811615 6 1 0 -3.506297 -0.001185 0.125494 7 1 0 -2.260373 -0.001572 1.424169 8 1 0 -0.458204 1.343221 -1.810534 9 8 0 -1.821076 1.147532 -0.246351 10 6 0 2.118319 -0.702255 -0.657260 11 6 0 1.174761 -1.363819 0.114412 12 6 0 0.727225 -0.779496 1.438420 13 6 0 0.726645 0.778197 1.439185 14 6 0 1.172767 1.364242 0.115377 15 6 0 2.117554 0.704624 -0.656638 16 1 0 -0.254899 -1.184802 1.702717 17 1 0 1.073705 -2.443334 0.019298 18 1 0 2.686100 -1.242351 -1.411319 19 1 0 -0.255568 1.182479 1.704644 20 1 0 1.416002 1.141054 2.212882 21 1 0 1.070820 2.443799 0.021621 22 1 0 2.684733 1.246032 -1.410195 23 1 0 1.416190 -1.142585 2.212377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392784 0.000000 3 C 2.263778 1.424864 0.000000 4 C 1.389686 2.265169 2.263922 0.000000 5 H 1.076797 2.083871 3.210692 2.211638 0.000000 6 H 3.066578 2.073102 1.098177 3.066839 3.853436 7 H 2.943677 2.074600 1.099013 2.943732 3.939450 8 H 2.211393 3.241306 3.210496 1.076838 2.684969 9 O 2.265047 2.295928 1.424806 1.392961 3.241579 10 C 2.877307 3.984967 4.707439 3.198674 2.893562 11 C 2.312545 3.024613 3.859269 3.022836 2.524291 12 C 2.845141 3.077220 3.431898 3.202774 3.504392 13 C 3.202878 3.611727 3.431736 2.844637 4.057388 14 C 3.022045 3.924790 3.858158 2.310872 3.700156 15 C 3.198813 4.371278 4.707200 2.876592 3.485525 16 H 2.787690 2.501224 2.826640 3.325652 3.523624 17 H 2.716457 3.181787 4.281975 3.764221 2.628339 18 H 3.492788 4.655214 5.546629 3.956627 3.169844 19 H 3.326196 3.419532 2.826862 2.787969 4.333162 20 H 4.280774 4.665843 4.427421 3.892125 5.086085 21 H 3.763484 4.619016 4.280768 2.714933 4.474900 22 H 3.956608 5.232641 5.546257 3.491981 4.089859 23 H 3.892835 4.065375 4.427285 4.280754 4.443001 6 7 8 9 10 6 H 0.000000 7 H 1.799690 0.000000 8 H 3.853116 3.939491 0.000000 9 O 2.073111 2.074623 2.083839 0.000000 10 C 5.721932 4.898596 3.486041 4.371429 0.000000 11 C 4.875367 3.920628 3.701359 3.925822 1.386883 12 C 4.500251 3.087250 4.057939 3.611887 2.516541 13 C 4.500113 3.087157 3.504824 3.077064 2.919516 14 C 4.874232 3.919801 2.523815 3.023393 2.400302 15 C 5.721678 4.898440 2.893754 3.984634 1.406880 16 H 3.802653 2.345111 4.333032 3.419292 3.381495 17 H 5.191512 4.364853 4.475827 4.620027 2.140164 18 H 6.499852 5.834991 4.090380 5.232909 1.087513 19 H 3.802896 2.345184 3.524681 2.501683 3.842675 20 H 5.467260 3.929809 4.443130 4.065285 3.482636 21 H 5.190254 4.363923 2.627923 3.180436 3.384640 22 H 6.499442 5.834742 3.169822 4.654734 2.164154 23 H 5.467061 3.929414 5.086885 4.665819 2.986920 11 12 13 14 15 11 C 0.000000 12 C 1.514833 0.000000 13 C 2.558137 1.557693 0.000000 14 C 2.728062 2.558235 1.514907 0.000000 15 C 2.400382 2.919742 2.516448 1.386984 0.000000 16 H 2.144455 1.094849 2.210485 3.324983 3.842528 17 H 1.088398 2.214117 3.537625 3.810076 3.384694 18 H 2.150990 3.488902 4.005927 3.378655 2.164140 19 H 3.325404 2.210453 1.094831 2.144516 3.381671 20 H 3.276609 2.182365 1.097946 2.123324 2.986100 21 H 3.810166 3.537655 2.214085 1.088405 2.140191 22 H 3.378723 4.006146 3.488831 2.151135 1.087503 23 H 2.123367 1.097960 2.182362 3.277324 3.483582 16 17 18 19 20 16 H 0.000000 17 H 2.486562 0.000000 18 H 4.283691 2.467558 0.000000 19 H 2.367282 4.213535 4.923661 0.000000 20 H 2.908915 4.216257 4.519802 1.747618 0.000000 21 H 4.213117 4.887134 4.272020 2.486522 2.572531 22 H 4.923476 4.272035 2.488384 4.283880 3.840233 23 H 1.747591 2.572710 3.841067 2.908348 2.283640 21 22 23 21 H 0.000000 22 H 2.467683 0.000000 23 H 4.216733 4.520810 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755900 -0.694258 -0.972892 2 8 0 -1.813034 -1.148007 -0.187765 3 6 0 -2.402233 -0.000466 0.417406 4 6 0 -0.755668 0.695427 -0.971801 5 1 0 -0.500398 -1.341509 -1.794645 6 1 0 -3.485892 -0.000487 0.239427 7 1 0 -2.198935 -0.001231 1.497451 8 1 0 -0.501223 1.343460 -1.793319 9 8 0 -1.813237 1.147920 -0.186220 10 6 0 2.110564 -0.702630 -0.723474 11 6 0 1.192121 -1.364066 0.078031 12 6 0 0.787423 -0.779759 1.415762 13 6 0 0.787186 0.777934 1.416661 14 6 0 1.190716 1.363996 0.079262 15 6 0 2.110107 0.704250 -0.722723 16 1 0 -0.185797 -1.184889 1.711410 17 1 0 1.087844 -2.443552 -0.013872 18 1 0 2.653744 -1.242779 -1.495405 19 1 0 -0.185919 1.182392 1.713533 20 1 0 1.501091 1.140589 2.167865 21 1 0 1.086033 2.443581 -0.011093 22 1 0 2.652923 1.245604 -1.494052 23 1 0 1.500795 -1.143051 2.167184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116226 1.0147104 0.9502706 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17744 -19.17737 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18676 -10.18672 -10.18060 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73395 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44092 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37335 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18615 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08358 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19698 Alpha virt. eigenvalues -- 0.20331 0.22860 0.23590 0.24203 0.24833 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50602 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54459 0.54649 0.56782 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61229 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74799 Alpha virt. eigenvalues -- 0.76530 0.78406 0.78729 0.79537 0.81923 Alpha virt. eigenvalues -- 0.83516 0.83625 0.84763 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90078 0.91503 Alpha virt. eigenvalues -- 0.92341 0.94175 0.99478 1.00113 1.01424 Alpha virt. eigenvalues -- 1.01441 1.07570 1.08803 1.09965 1.13570 Alpha virt. eigenvalues -- 1.13782 1.17552 1.19387 1.23494 1.25416 Alpha virt. eigenvalues -- 1.32782 1.33253 1.35519 1.37547 1.37718 Alpha virt. eigenvalues -- 1.39085 1.42797 1.45749 1.46390 1.53863 Alpha virt. eigenvalues -- 1.58276 1.62005 1.66130 1.68205 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72682 1.75095 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86685 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93105 1.93643 1.93851 1.94830 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04341 2.05467 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26458 2.27528 2.29602 Alpha virt. eigenvalues -- 2.30062 2.32923 2.33015 2.35664 2.37028 Alpha virt. eigenvalues -- 2.39161 2.42145 2.43429 2.44436 2.44811 Alpha virt. eigenvalues -- 2.45640 2.48156 2.48249 2.50094 2.53534 Alpha virt. eigenvalues -- 2.54171 2.55560 2.58450 2.59447 2.60119 Alpha virt. eigenvalues -- 2.60714 2.63137 2.63889 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81130 Alpha virt. eigenvalues -- 2.82600 2.85035 2.85781 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07409 3.11398 Alpha virt. eigenvalues -- 3.24275 3.24908 3.26567 3.26794 3.27988 Alpha virt. eigenvalues -- 3.32658 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75671 4.05930 4.18899 Alpha virt. eigenvalues -- 4.21724 4.35457 4.41710 4.49211 4.52874 Alpha virt. eigenvalues -- 4.57794 4.65497 4.82765 5.03833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17744 -19.17737 -10.29325 -10.23913 -10.23855 1 1 C 1S 0.00001 -0.00001 -0.00012 0.70624 -0.69818 2 2S 0.00029 0.00008 -0.00039 0.03480 -0.03539 3 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00034 4 2PY -0.00016 -0.00002 -0.00015 -0.00026 -0.00007 5 2PZ 0.00019 -0.00002 0.00001 0.00060 -0.00063 6 3S -0.00222 0.00018 0.00093 -0.00729 0.01933 7 3PX 0.00108 -0.00040 -0.00068 -0.00005 -0.00012 8 3PY 0.00065 0.00006 0.00057 0.00038 0.00515 9 3PZ -0.00091 0.00042 0.00082 -0.00091 0.00273 10 4XX 0.00012 -0.00003 0.00007 -0.00639 0.00603 11 4YY 0.00012 -0.00011 -0.00003 -0.00644 0.00573 12 4ZZ 0.00008 -0.00004 -0.00002 -0.00631 0.00592 13 4XY 0.00007 0.00003 -0.00004 0.00008 0.00004 14 4XZ -0.00008 0.00002 -0.00018 -0.00020 0.00020 15 4YZ -0.00005 -0.00004 0.00001 0.00011 -0.00009 16 2 O 1S 0.99220 0.03158 -0.00007 -0.00003 0.00013 17 2S 0.02572 0.00089 0.00002 0.00012 0.00032 18 2PX 0.00026 0.00001 0.00009 -0.00008 0.00005 19 2PY 0.00088 0.00001 0.00000 0.00004 0.00004 20 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00001 21 3S 0.01317 0.00018 0.00115 -0.00012 -0.00340 22 3PX 0.00038 -0.00011 -0.00053 0.00029 -0.00040 23 3PY 0.00035 0.00009 -0.00038 -0.00077 -0.00034 24 3PZ -0.00016 0.00001 0.00040 -0.00014 -0.00014 25 4XX -0.00821 -0.00023 -0.00010 -0.00014 0.00036 26 4YY -0.00830 -0.00030 -0.00050 -0.00002 0.00036 27 4ZZ -0.00822 -0.00024 -0.00002 -0.00007 0.00033 28 4XY 0.00001 0.00000 0.00016 -0.00009 0.00018 29 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00038 30 4YZ -0.00002 0.00000 -0.00020 0.00004 -0.00013 31 3 C 1S 0.00002 0.00002 0.99305 0.00001 0.00000 32 2S 0.00022 0.00023 0.04854 -0.00062 0.00000 33 2PX 0.00010 0.00010 0.00075 0.00007 0.00000 34 2PY -0.00031 0.00029 0.00000 0.00000 -0.00009 35 2PZ -0.00013 -0.00014 -0.00066 -0.00010 0.00000 36 3S -0.00189 -0.00201 -0.01348 0.00292 0.00002 37 3PX -0.00028 -0.00030 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0.96346 20 2PZ 1.01151 21 3S 1.01592 22 3PX 0.52452 23 3PY 0.56233 24 3PZ 0.57273 25 4XX 0.00066 26 4YY -0.00195 27 4ZZ -0.00549 28 4XY 0.00770 29 4XZ 0.00377 30 4YZ 0.00700 31 3 C 1S 1.99198 32 2S 0.71728 33 2PX 0.72535 34 2PY 0.52979 35 2PZ 0.72034 36 3S 0.42459 37 3PX 0.22908 38 3PY 0.09159 39 3PZ 0.22094 40 4XX 0.00128 41 4YY 0.00328 42 4ZZ 0.00110 43 4XY 0.01768 44 4XZ 0.00682 45 4YZ 0.01931 46 4 C 1S 1.99225 47 2S 0.70622 48 2PX 0.59264 49 2PY 0.75505 50 2PZ 0.65106 51 3S 0.48430 52 3PX 0.24703 53 3PY 0.16560 54 3PZ 0.26041 55 4XX -0.00805 56 4YY 0.00068 57 4ZZ -0.00738 58 4XY 0.01100 59 4XZ 0.01079 60 4YZ 0.01312 61 5 H 1S 0.53482 62 2S 0.32638 63 3PX 0.00302 64 3PY 0.00432 65 3PZ 0.00614 66 6 H 1S 0.54470 67 2S 0.33551 68 3PX 0.00783 69 3PY 0.00102 70 3PZ 0.00199 71 7 H 1S 0.54544 72 2S 0.34421 73 3PX 0.00208 74 3PY 0.00122 75 3PZ 0.00765 76 8 H 1S 0.53483 77 2S 0.32640 78 3PX 0.00301 79 3PY 0.00433 80 3PZ 0.00614 81 9 O 1S 1.99235 82 2S 0.89797 83 2PX 0.93663 84 2PY 0.96327 85 2PZ 1.01174 86 3S 1.01594 87 3PX 0.52452 88 3PY 0.56221 89 3PZ 0.57296 90 4XX 0.00066 91 4YY -0.00193 92 4ZZ -0.00550 93 4XY 0.00770 94 4XZ 0.00378 95 4YZ 0.00699 96 10 C 1S 1.99196 97 2S 0.70688 98 2PX 0.64839 99 2PY 0.74719 100 2PZ 0.68006 101 3S 0.49461 102 3PX 0.31237 103 3PY 0.19405 104 3PZ 0.29448 105 4XX -0.01448 106 4YY -0.00121 107 4ZZ -0.01162 108 4XY 0.00854 109 4XZ 0.00465 110 4YZ 0.00943 111 11 C 1S 1.99270 112 2S 0.70448 113 2PX 0.61287 114 2PY 0.72140 115 2PZ 0.68177 116 3S 0.60226 117 3PX 0.32132 118 3PY 0.23178 119 3PZ 0.25505 120 4XX -0.01532 121 4YY -0.00188 122 4ZZ -0.00541 123 4XY 0.00405 124 4XZ 0.00669 125 4YZ 0.00647 126 12 C 1S 1.99229 127 2S 0.68594 128 2PX 0.72126 129 2PY 0.68398 130 2PZ 0.69442 131 3S 0.57701 132 3PX 0.31307 133 3PY 0.25482 134 3PZ 0.26658 135 4XX -0.00909 136 4YY -0.00422 137 4ZZ -0.00639 138 4XY 0.00658 139 4XZ 0.00884 140 4YZ 0.00725 141 13 C 1S 1.99229 142 2S 0.68594 143 2PX 0.72129 144 2PY 0.68396 145 2PZ 0.69441 146 3S 0.57699 147 3PX 0.31306 148 3PY 0.25477 149 3PZ 0.26659 150 4XX -0.00909 151 4YY -0.00422 152 4ZZ -0.00640 153 4XY 0.00657 154 4XZ 0.00885 155 4YZ 0.00726 156 14 C 1S 1.99270 157 2S 0.70446 158 2PX 0.61291 159 2PY 0.72134 160 2PZ 0.68171 161 3S 0.60246 162 3PX 0.32114 163 3PY 0.23186 164 3PZ 0.25505 165 4XX -0.01530 166 4YY -0.00188 167 4ZZ -0.00541 168 4XY 0.00405 169 4XZ 0.00670 170 4YZ 0.00647 171 15 C 1S 1.99196 172 2S 0.70685 173 2PX 0.64844 174 2PY 0.74712 175 2PZ 0.68008 176 3S 0.49463 177 3PX 0.31225 178 3PY 0.19414 179 3PZ 0.29452 180 4XX -0.01447 181 4YY -0.00121 182 4ZZ -0.01163 183 4XY 0.00853 184 4XZ 0.00465 185 4YZ 0.00942 186 16 H 1S 0.53584 187 2S 0.34827 188 3PX 0.00651 189 3PY 0.00291 190 3PZ 0.00270 191 17 H 1S 0.53825 192 2S 0.36913 193 3PX 0.00261 194 3PY 0.00787 195 3PZ 0.00230 196 18 H 1S 0.53781 197 2S 0.37695 198 3PX 0.00400 199 3PY 0.00352 200 3PZ 0.00548 201 19 H 1S 0.53585 202 2S 0.34828 203 3PX 0.00651 204 3PY 0.00291 205 3PZ 0.00270 206 20 H 1S 0.53368 207 2S 0.34967 208 3PX 0.00455 209 3PY 0.00279 210 3PZ 0.00473 211 21 H 1S 0.53825 212 2S 0.36911 213 3PX 0.00261 214 3PY 0.00787 215 3PZ 0.00230 216 22 H 1S 0.53781 217 2S 0.37696 218 3PX 0.00400 219 3PY 0.00352 220 3PZ 0.00548 221 23 H 1S 0.53368 222 2S 0.34968 223 3PX 0.00455 224 3PY 0.00279 225 3PZ 0.00473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864716 0.227866 -0.056679 0.487560 0.393089 0.003809 2 O 0.227866 8.207545 0.255495 -0.039776 -0.035459 -0.035066 3 C -0.056679 0.255495 4.546159 -0.056683 0.005405 0.376628 4 C 0.487560 -0.039776 -0.056683 4.864927 -0.041986 0.003814 5 H 0.393089 -0.035459 0.005405 -0.041986 0.570448 0.000072 6 H 0.003809 -0.035066 0.376628 0.003814 0.000072 0.650560 7 H 0.004753 -0.050668 0.371237 0.004747 -0.000396 -0.074254 8 H -0.041980 0.002529 0.005401 0.393092 -0.000317 0.000072 9 O -0.039764 -0.042329 0.255571 0.227758 0.002531 -0.035073 10 C -0.017663 0.000580 -0.000122 -0.022301 -0.004303 0.000006 11 C 0.112192 -0.010659 0.000224 -0.007039 -0.018237 -0.000072 12 C -0.004373 -0.005151 -0.000351 -0.014386 0.000390 0.000060 13 C -0.014419 0.000398 -0.000348 -0.004439 0.000296 0.000060 14 C -0.007057 -0.000382 0.000222 0.112389 0.001022 -0.000072 15 C -0.022340 0.000487 -0.000122 -0.017822 0.002091 0.000006 16 H -0.010802 0.013122 -0.000769 0.000516 0.000553 0.000255 17 H -0.008872 0.000538 -0.000030 0.001176 -0.000745 0.000000 18 H 0.000523 -0.000015 0.000000 -0.000046 0.000357 0.000000 19 H 0.000518 0.000135 -0.000766 -0.010772 -0.000050 0.000254 20 H 0.000382 -0.000028 -0.000020 0.001982 0.000004 -0.000002 21 H 0.001182 -0.000013 -0.000030 -0.008900 -0.000035 0.000000 22 H -0.000047 0.000001 0.000000 0.000520 0.000019 0.000000 23 H 0.001978 0.000032 -0.000020 0.000382 -0.000067 -0.000002 7 8 9 10 11 12 1 C 0.004753 -0.041980 -0.039764 -0.017663 0.112192 -0.004373 2 O -0.050668 0.002529 -0.042329 0.000580 -0.010659 -0.005151 3 C 0.371237 0.005401 0.255571 -0.000122 0.000224 -0.000351 4 C 0.004747 0.393092 0.227758 -0.022301 -0.007039 -0.014386 5 H -0.000396 -0.000317 0.002531 -0.004303 -0.018237 0.000390 6 H -0.074254 0.000072 -0.035073 0.000006 -0.000072 0.000060 7 H 0.698641 -0.000396 -0.050672 -0.000063 0.000700 0.000445 8 H -0.000396 0.570568 -0.035470 0.002085 0.001024 0.000295 9 O -0.050672 -0.035470 8.207712 0.000486 -0.000380 0.000393 10 C -0.000063 0.002085 0.000486 4.861391 0.546300 -0.028142 11 C 0.000700 0.001024 -0.000380 0.546300 4.971005 0.372390 12 C 0.000445 0.000295 0.000393 -0.028142 0.372390 4.950553 13 C 0.000440 0.000398 -0.005142 -0.029570 -0.035002 0.338142 14 C 0.000702 -0.018316 -0.010676 -0.048921 -0.023909 -0.034991 15 C -0.000064 -0.004307 0.000585 0.511652 -0.048965 -0.029562 16 H -0.002382 -0.000050 0.000136 0.003709 -0.033728 0.362151 17 H 0.000012 -0.000035 -0.000013 -0.041025 0.372419 -0.049693 18 H 0.000000 0.000019 0.000001 0.376955 -0.050183 0.005510 19 H -0.002376 0.000553 0.013100 0.001087 0.001534 -0.028223 20 H 0.000089 -0.000067 0.000032 0.001739 0.002432 -0.033934 21 H 0.000012 -0.000753 0.000539 0.007436 0.000126 0.005246 22 H 0.000000 0.000359 -0.000015 -0.050015 0.005961 -0.000095 23 H 0.000089 0.000004 -0.000028 -0.006023 -0.039897 0.385665 13 14 15 16 17 18 1 C -0.014419 -0.007057 -0.022340 -0.010802 -0.008872 0.000523 2 O 0.000398 -0.000382 0.000487 0.013122 0.000538 -0.000015 3 C -0.000348 0.000222 -0.000122 -0.000769 -0.000030 0.000000 4 C -0.004439 0.112389 -0.017822 0.000516 0.001176 -0.000046 5 H 0.000296 0.001022 0.002091 0.000553 -0.000745 0.000357 6 H 0.000060 -0.000072 0.000006 0.000255 0.000000 0.000000 7 H 0.000440 0.000702 -0.000064 -0.002382 0.000012 0.000000 8 H 0.000398 -0.018316 -0.004307 -0.000050 -0.000035 0.000019 9 O -0.005142 -0.010676 0.000585 0.000136 -0.000013 0.000001 10 C -0.029570 -0.048921 0.511652 0.003709 -0.041025 0.376955 11 C -0.035002 -0.023909 -0.048965 -0.033728 0.372419 -0.050183 12 C 0.338142 -0.034991 -0.029562 0.362151 -0.049693 0.005510 13 C 4.950600 0.372332 -0.028113 -0.028217 0.005247 -0.000096 14 C 0.372332 4.971219 0.546036 0.001528 0.000125 0.005962 15 C -0.028113 0.546036 4.861894 0.001088 0.007434 -0.050035 16 H -0.028217 0.001528 0.001088 0.642339 -0.001262 -0.000209 17 H 0.005247 0.000125 0.007434 -0.001262 0.644884 -0.008628 18 H -0.000096 0.005962 -0.050035 -0.000209 -0.008628 0.655796 19 H 0.362169 -0.033730 0.003715 -0.013678 -0.000161 0.000018 20 H 0.385651 -0.039890 -0.006038 0.004606 -0.000120 -0.000001 21 H -0.049686 0.372412 -0.041027 -0.000161 -0.000005 -0.000152 22 H 0.005509 -0.050188 0.376967 0.000018 -0.000152 -0.007978 23 H -0.033948 0.002441 0.001733 -0.042538 -0.000942 -0.000043 19 20 21 22 23 1 C 0.000518 0.000382 0.001182 -0.000047 0.001978 2 O 0.000135 -0.000028 -0.000013 0.000001 0.000032 3 C -0.000766 -0.000020 -0.000030 0.000000 -0.000020 4 C -0.010772 0.001982 -0.008900 0.000520 0.000382 5 H -0.000050 0.000004 -0.000035 0.000019 -0.000067 6 H 0.000254 -0.000002 0.000000 0.000000 -0.000002 7 H -0.002376 0.000089 0.000012 0.000000 0.000089 8 H 0.000553 -0.000067 -0.000753 0.000359 0.000004 9 O 0.013100 0.000032 0.000539 -0.000015 -0.000028 10 C 0.001087 0.001739 0.007436 -0.050015 -0.006023 11 C 0.001534 0.002432 0.000126 0.005961 -0.039897 12 C -0.028223 -0.033934 0.005246 -0.000095 0.385665 13 C 0.362169 0.385651 -0.049686 0.005509 -0.033948 14 C -0.033730 -0.039890 0.372412 -0.050188 0.002441 15 C 0.003715 -0.006038 -0.041027 0.376967 0.001733 16 H -0.013678 0.004606 -0.000161 0.000018 -0.042538 17 H -0.000161 -0.000120 -0.000005 -0.000152 -0.000942 18 H 0.000018 -0.000001 -0.000152 -0.007978 -0.000043 19 H 0.642306 -0.042520 -0.001263 -0.000209 0.004603 20 H -0.042520 0.636231 -0.000943 -0.000043 -0.014118 21 H -0.001263 -0.000943 0.644885 -0.008625 -0.000120 22 H -0.000209 -0.000043 -0.008625 0.655778 -0.000001 23 H 0.004603 -0.014118 -0.000120 -0.000001 0.636252 Mulliken charges: 1 1 C 0.125426 2 O -0.489184 3 C 0.299599 4 C 0.125284 5 H 0.125317 6 H 0.108945 7 H 0.099403 8 H 0.125291 9 O -0.489283 10 C -0.065279 11 C -0.118238 12 C -0.192339 13 C -0.192262 14 C -0.118258 15 C -0.065295 16 H 0.103776 17 H 0.079847 18 H 0.072243 19 H 0.103759 20 H 0.104575 21 H 0.079873 22 H 0.072235 23 H 0.104566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.250743 2 O -0.489184 3 C 0.507947 4 C 0.250575 9 O -0.489283 10 C 0.006964 11 C -0.038390 12 C 0.016003 13 C 0.016072 14 C -0.038386 15 C 0.006940 Electronic spatial extent (au): = 1460.8602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3016 Y= -0.0006 Z= -0.2279 Tot= 0.3781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0152 YY= -66.3016 ZZ= -61.1334 XY= 0.0021 XZ= -2.5785 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5318 YY= -1.8182 ZZ= 3.3500 XY= 0.0021 XZ= -2.5785 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3763 YYY= 0.0069 ZZZ= -4.4605 XYY= 4.5793 XXY= -0.0105 XXZ= 2.4181 XZZ= -4.3626 YZZ= -0.0036 YYZ= -4.5690 XYZ= 0.0076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8286 YYYY= -454.4631 ZZZZ= -400.8137 XXXY= 0.0246 XXXZ= -25.0711 YYYX= -0.0017 YYYZ= -0.0024 ZZZX= 1.5701 ZZZY= 0.0150 XXYY= -270.1209 XXZZ= -230.5297 YYZZ= -137.1140 XXYZ= -0.0152 YYXZ= -2.4996 ZZXY= -0.0044 N-N= 6.508646922515D+02 E-N=-2.466743704331D+03 KE= 4.958816132745D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177436 29.026291 2 O -19.177374 29.026305 3 O -10.293251 15.889054 4 O -10.239130 15.881496 5 O -10.238551 15.892767 6 O -10.186756 15.889682 7 O -10.186719 15.886082 8 O -10.180604 15.883420 9 O -10.180427 15.890072 10 O -10.169519 15.876474 11 O -10.169013 15.886368 12 O -1.107423 2.299115 13 O -1.013460 2.787814 14 O -0.829597 1.403785 15 O -0.766033 1.725800 16 O -0.733954 1.479819 17 O -0.728919 1.518942 18 O -0.643853 1.896819 19 O -0.614331 1.758676 20 O -0.603898 1.461974 21 O -0.584603 1.411769 22 O -0.531902 1.336049 23 O -0.511237 1.177424 24 O -0.493636 0.993010 25 O -0.469477 1.355148 26 O -0.446223 1.569101 27 O -0.443176 1.215877 28 O -0.440916 1.502331 29 O -0.405887 1.356196 30 O -0.397285 1.211957 31 O -0.389297 1.709732 32 O -0.383894 1.292390 33 O -0.373354 1.586023 34 O -0.355405 2.366708 35 O -0.348996 1.408377 36 O -0.328274 1.781263 37 O -0.319071 1.470122 38 O -0.316849 1.391176 39 O -0.286386 1.369409 40 O -0.198396 1.279197 41 O -0.186154 1.796796 42 V -0.007623 1.480696 43 V 0.009539 1.671226 44 V 0.083583 0.941358 45 V 0.112346 0.986854 46 V 0.118036 1.786002 47 V 0.120954 1.828748 48 V 0.123109 0.999778 49 V 0.135345 1.073535 50 V 0.143723 1.562867 51 V 0.145463 1.037770 52 V 0.163157 1.617828 53 V 0.171303 1.396931 54 V 0.177260 1.369757 55 V 0.192687 1.270973 56 V 0.196984 2.347028 57 V 0.203314 1.218433 58 V 0.228597 1.305507 59 V 0.235899 1.139574 60 V 0.242034 1.406689 61 V 0.248327 1.431242 62 V 0.303169 1.679656 63 V 0.311639 1.475002 64 V 0.324707 1.763655 65 V 0.368499 2.506285 66 V 0.429412 1.911082 67 V 0.471058 1.799969 68 V 0.475084 1.839853 69 V 0.485077 1.593884 70 V 0.506019 1.998192 71 V 0.520063 2.130158 72 V 0.544538 2.461225 73 V 0.544585 1.953151 74 V 0.546486 1.917840 75 V 0.567824 2.362837 76 V 0.576833 2.179704 77 V 0.603927 2.293754 78 V 0.607731 1.954842 79 V 0.612286 1.906983 80 V 0.631364 2.376023 81 V 0.661822 2.527811 82 V 0.675161 2.540612 83 V 0.703919 2.359771 84 V 0.716059 2.416922 85 V 0.735506 2.508924 86 V 0.747986 2.574671 87 V 0.765300 2.164763 88 V 0.784059 2.360995 89 V 0.787290 2.564253 90 V 0.795368 2.382675 91 V 0.819234 2.476494 92 V 0.835158 2.290354 93 V 0.836253 2.666264 94 V 0.847626 2.529167 95 V 0.860025 2.460675 96 V 0.863664 2.556748 97 V 0.867843 2.411484 98 V 0.872105 2.752384 99 V 0.879189 2.409445 100 V 0.900780 2.602830 101 V 0.915026 2.639574 102 V 0.923414 2.492847 103 V 0.941749 2.594354 104 V 0.994778 2.296120 105 V 1.001134 2.224607 106 V 1.014239 2.826687 107 V 1.014411 2.344554 108 V 1.075699 2.982804 109 V 1.088030 2.553076 110 V 1.099654 2.725041 111 V 1.135698 3.041816 112 V 1.137821 2.581327 113 V 1.175523 2.452649 114 V 1.193873 2.503948 115 V 1.234937 2.356052 116 V 1.254156 2.494521 117 V 1.327825 2.512641 118 V 1.332531 2.666621 119 V 1.355189 2.527636 120 V 1.375472 2.508732 121 V 1.377184 2.450099 122 V 1.390854 2.814407 123 V 1.427973 2.547610 124 V 1.457489 2.580995 125 V 1.463896 2.703848 126 V 1.538628 2.649712 127 V 1.582760 2.718112 128 V 1.620046 2.781946 129 V 1.661299 2.817207 130 V 1.682051 2.687323 131 V 1.701861 2.848350 132 V 1.718918 2.803442 133 V 1.726820 2.920941 134 V 1.750947 3.005832 135 V 1.820236 3.067783 136 V 1.846675 3.167254 137 V 1.857384 3.068219 138 V 1.858560 3.127946 139 V 1.866854 3.032155 140 V 1.892400 3.101602 141 V 1.908241 3.321362 142 V 1.931046 3.281660 143 V 1.936429 3.298733 144 V 1.938513 3.525529 145 V 1.948295 3.218049 146 V 1.949791 3.419953 147 V 1.974646 3.142677 148 V 2.015213 3.249884 149 V 2.016435 3.263038 150 V 2.043407 3.221113 151 V 2.054669 3.464721 152 V 2.056466 3.319744 153 V 2.073527 3.265933 154 V 2.090762 3.273949 155 V 2.131347 3.338095 156 V 2.149398 3.282816 157 V 2.213994 3.412104 158 V 2.258447 3.421644 159 V 2.264583 3.281369 160 V 2.275284 3.505508 161 V 2.296021 3.342417 162 V 2.300623 3.667686 163 V 2.329228 3.562925 164 V 2.330155 3.621533 165 V 2.356636 3.788229 166 V 2.370283 3.507752 167 V 2.391606 3.454418 168 V 2.421451 3.518616 169 V 2.434295 3.756098 170 V 2.444359 3.691660 171 V 2.448110 3.538604 172 V 2.456397 3.674602 173 V 2.481562 3.631007 174 V 2.482492 3.607726 175 V 2.500937 3.544507 176 V 2.535335 3.701428 177 V 2.541711 3.863595 178 V 2.555599 3.714392 179 V 2.584503 3.667529 180 V 2.594467 3.901768 181 V 2.601189 3.852802 182 V 2.607142 3.711747 183 V 2.631366 3.865417 184 V 2.638887 3.980813 185 V 2.700862 3.827984 186 V 2.725909 4.019847 187 V 2.734474 3.883683 188 V 2.753799 4.054088 189 V 2.774094 4.143150 190 V 2.778550 4.123874 191 V 2.811299 4.112968 192 V 2.826004 3.961666 193 V 2.850351 4.179042 194 V 2.857815 4.577969 195 V 2.898340 4.104347 196 V 2.933175 4.205233 197 V 2.956126 4.302178 198 V 2.972570 4.224844 199 V 3.046701 4.645810 200 V 3.074087 4.513424 201 V 3.113981 4.866620 202 V 3.242755 4.741851 203 V 3.249080 4.962836 204 V 3.265669 4.934481 205 V 3.267936 4.985022 206 V 3.279875 5.143013 207 V 3.326575 5.031929 208 V 3.369761 5.092764 209 V 3.400388 5.056293 210 V 3.430317 5.091793 211 V 3.474823 5.238789 212 V 3.555945 5.205216 213 V 3.636545 5.841013 214 V 3.756706 5.671773 215 V 4.059303 10.853787 216 V 4.188986 10.068667 217 V 4.217237 10.648990 218 V 4.354575 10.265709 219 V 4.417096 9.954790 220 V 4.492108 9.942280 221 V 4.528742 10.275726 222 V 4.577940 10.238781 223 V 4.654972 10.193107 224 V 4.827647 10.589018 225 V 5.038328 11.487116 Total kinetic energy from orbitals= 4.958816132746D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d,p)|C9H12O2|HRC115|29 -Jan-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity gfprint integral=grid=ultrafine pop=full||Title Card Required ||0,1|C,-0.7386662391,-0.6944886131,-0.9985372545|O,-1.8203595652,-1.1 483949578,-0.2477013963|C,-2.4289075877,-0.0009290522,0.3381563647|C,- 0.7387498899,0.6951973994,-0.9975522101|H,-0.4567952153,-1.3417477642, -1.8116154946|H,-3.5062971764,-0.0011847259,0.1254943151|H,-2.26037280 64,-0.0015720484,1.4241693755|H,-0.4582040117,1.3432205385,-1.81053443 7|O,-1.8210760382,1.1475324758,-0.2463505879|C,2.1183187109,-0.7022554 847,-0.6572599362|C,1.1747610655,-1.3638191649,0.1144122111|C,0.727225 4568,-0.7794958003,1.4384199556|C,0.7266450951,0.7781971324,1.43918483 35|C,1.1727671806,1.3642422807,0.1153765239|C,2.1175537736,0.704624239 9,-0.6566378876|H,-0.2548991146,-1.1848022669,1.7027170267|H,1.0737051 608,-2.443334006,0.0192981519|H,2.6861002022,-1.2423514581,-1.41131896 13|H,-0.2555676103,1.1824790374,1.7046435831|H,1.4160021453,1.14105449 05,2.212882189|H,1.0708196918,2.4437986313,0.0216213949|H,2.6847330381 ,1.2460323492,-1.4101949205|H,1.4161897342,-1.1425852326,2.212377161|| Version=EM64W-G09RevD.01|State=1-A|HF=-500.506565|RMSD=7.056e-009|RMSF =9.433e-006|Dipole=-0.1157315,-0.0002816,-0.0934275|Quadrupole=-1.0121 642,-1.3517498,2.363914,0.0015266,-2.029546,-0.0023223|PG=C01 [X(C9H12 O2)]||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 21 minutes 42.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 15:13:43 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exob3pop_other.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7386662391,-0.6944886131,-0.9985372545 O,0,-1.8203595652,-1.1483949578,-0.2477013963 C,0,-2.4289075877,-0.0009290522,0.3381563647 C,0,-0.7387498899,0.6951973994,-0.9975522101 H,0,-0.4567952153,-1.3417477642,-1.8116154946 H,0,-3.5062971764,-0.0011847259,0.1254943151 H,0,-2.2603728064,-0.0015720484,1.4241693755 H,0,-0.4582040117,1.3432205385,-1.810534437 O,0,-1.8210760382,1.1475324758,-0.2463505879 C,0,2.1183187109,-0.7022554847,-0.6572599362 C,0,1.1747610655,-1.3638191649,0.1144122111 C,0,0.7272254568,-0.7794958003,1.4384199556 C,0,0.7266450951,0.7781971324,1.4391848335 C,0,1.1727671806,1.3642422807,0.1153765239 C,0,2.1175537736,0.7046242399,-0.6566378876 H,0,-0.2548991146,-1.1848022669,1.7027170267 H,0,1.0737051608,-2.443334006,0.0192981519 H,0,2.6861002022,-1.2423514581,-1.4113189613 H,0,-0.2555676103,1.1824790374,1.7046435831 H,0,1.4160021453,1.1410544905,2.212882189 H,0,1.0708196918,2.4437986313,0.0216213949 H,0,2.6847330381,1.2460323492,-1.4101949205 H,0,1.4161897342,-1.1425852326,2.212377161 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3897 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0768 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.3125 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4249 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0982 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.099 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4248 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.393 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.3109 calculate D2E/DX2 analytically ! ! R12 R(7,16) 2.3451 calculate D2E/DX2 analytically ! ! R13 R(7,19) 2.3452 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3869 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.4069 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5148 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0948 calculate D2E/DX2 analytically ! ! R21 R(12,23) 1.098 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5149 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.0948 calculate D2E/DX2 analytically ! ! R24 R(13,20) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.387 calculate D2E/DX2 analytically ! ! R26 R(14,21) 1.0884 calculate D2E/DX2 analytically ! ! R27 R(15,22) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.994 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.4856 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 106.7879 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.988 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 106.8067 calculate D2E/DX2 analytically ! ! A6 A(5,1,11) 88.4431 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.912 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 109.828 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 109.8975 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 107.3524 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 109.987 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 109.8328 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.9034 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 126.9582 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 108.9752 calculate D2E/DX2 analytically ! ! A16 A(1,4,14) 106.8467 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 114.4662 calculate D2E/DX2 analytically ! ! A18 A(8,4,14) 88.5024 calculate D2E/DX2 analytically ! ! A19 A(9,4,14) 106.797 calculate D2E/DX2 analytically ! ! A20 A(3,7,16) 104.4071 calculate D2E/DX2 analytically ! ! A21 A(3,7,19) 104.4171 calculate D2E/DX2 analytically ! ! A22 A(16,7,19) 60.6254 calculate D2E/DX2 analytically ! ! A23 A(3,9,4) 106.9154 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4505 calculate D2E/DX2 analytically ! ! A25 A(11,10,18) 120.2717 calculate D2E/DX2 analytically ! ! A26 A(15,10,18) 119.8165 calculate D2E/DX2 analytically ! ! A27 A(1,11,10) 99.0375 calculate D2E/DX2 analytically ! ! A28 A(1,11,12) 93.7009 calculate D2E/DX2 analytically ! ! A29 A(1,11,17) 99.6827 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 120.2194 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 119.1873 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 115.5651 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 112.7228 calculate D2E/DX2 analytically ! ! A34 A(11,12,16) 109.4639 calculate D2E/DX2 analytically ! ! A35 A(11,12,23) 107.6477 calculate D2E/DX2 analytically ! ! A36 A(13,12,16) 111.6996 calculate D2E/DX2 analytically ! ! A37 A(13,12,23) 109.3041 calculate D2E/DX2 analytically ! ! A38 A(16,12,23) 105.6823 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 112.7253 calculate D2E/DX2 analytically ! ! A40 A(12,13,19) 111.6982 calculate D2E/DX2 analytically ! ! A41 A(12,13,20) 109.3052 calculate D2E/DX2 analytically ! ! A42 A(14,13,19) 109.4646 calculate D2E/DX2 analytically ! ! A43 A(14,13,20) 107.6402 calculate D2E/DX2 analytically ! ! A44 A(19,13,20) 105.6869 calculate D2E/DX2 analytically ! ! A45 A(4,14,13) 93.7415 calculate D2E/DX2 analytically ! ! A46 A(4,14,15) 99.0737 calculate D2E/DX2 analytically ! ! A47 A(4,14,21) 99.6833 calculate D2E/DX2 analytically ! ! A48 A(13,14,15) 120.2001 calculate D2E/DX2 analytically ! ! A49 A(13,14,21) 115.5563 calculate D2E/DX2 analytically ! ! A50 A(15,14,21) 119.1809 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 118.4371 calculate D2E/DX2 analytically ! ! A52 A(10,15,22) 119.8186 calculate D2E/DX2 analytically ! ! A53 A(14,15,22) 120.2777 calculate D2E/DX2 analytically ! ! A54 A(7,16,12) 123.4816 calculate D2E/DX2 analytically ! ! A55 A(7,19,13) 123.4695 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -5.6192 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -154.4822 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 109.4208 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) -143.8076 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) -0.0242 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,14) 115.0257 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.0964 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 143.8798 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,14) -101.0703 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,8) 101.1645 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,9) -115.0521 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,14) -0.0021 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,10) -172.9892 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -51.5903 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,17) 65.1356 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,10) -56.4858 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,12) 64.9131 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,17) -178.361 calculate D2E/DX2 analytically ! ! D19 D(5,1,11,10) 71.868 calculate D2E/DX2 analytically ! ! D20 D(5,1,11,12) -166.7331 calculate D2E/DX2 analytically ! ! D21 D(5,1,11,17) -50.0071 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) 128.3915 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -110.4824 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) 9.0165 calculate D2E/DX2 analytically ! ! D25 D(2,3,7,16) 27.5582 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,19) 90.3728 calculate D2E/DX2 analytically ! ! D27 D(6,3,7,16) 148.5888 calculate D2E/DX2 analytically ! ! D28 D(6,3,7,19) -148.5966 calculate D2E/DX2 analytically ! ! D29 D(9,3,7,16) -90.3708 calculate D2E/DX2 analytically ! ! D30 D(9,3,7,19) -27.5562 calculate D2E/DX2 analytically ! ! D31 D(2,3,9,4) -9.0314 calculate D2E/DX2 analytically ! ! D32 D(6,3,9,4) -128.4032 calculate D2E/DX2 analytically ! ! D33 D(7,3,9,4) 110.4638 calculate D2E/DX2 analytically ! ! D34 D(1,4,9,3) 5.6579 calculate D2E/DX2 analytically ! ! D35 D(8,4,9,3) 154.4128 calculate D2E/DX2 analytically ! ! D36 D(14,4,9,3) -109.4242 calculate D2E/DX2 analytically ! ! D37 D(1,4,14,13) -64.9001 calculate D2E/DX2 analytically ! ! D38 D(1,4,14,15) 56.4943 calculate D2E/DX2 analytically ! ! D39 D(1,4,14,21) 178.3738 calculate D2E/DX2 analytically ! ! D40 D(8,4,14,13) 166.7479 calculate D2E/DX2 analytically ! ! D41 D(8,4,14,15) -71.8576 calculate D2E/DX2 analytically ! ! D42 D(8,4,14,21) 50.0218 calculate D2E/DX2 analytically ! ! D43 D(9,4,14,13) 51.6055 calculate D2E/DX2 analytically ! ! D44 D(9,4,14,15) 172.9999 calculate D2E/DX2 analytically ! ! D45 D(9,4,14,21) -65.1206 calculate D2E/DX2 analytically ! ! D46 D(3,7,16,12) 72.8314 calculate D2E/DX2 analytically ! ! D47 D(19,7,16,12) -25.8182 calculate D2E/DX2 analytically ! ! D48 D(3,7,19,13) -72.7845 calculate D2E/DX2 analytically ! ! D49 D(16,7,19,13) 25.8482 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,1) 65.1791 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,12) -34.509 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,17) 171.6734 calculate D2E/DX2 analytically ! ! D53 D(18,10,11,1) -101.0067 calculate D2E/DX2 analytically ! ! D54 D(18,10,11,12) 159.3053 calculate D2E/DX2 analytically ! ! D55 D(18,10,11,17) 5.4876 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,14) -0.024 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,22) -166.2505 calculate D2E/DX2 analytically ! ! D58 D(18,10,15,14) 166.2264 calculate D2E/DX2 analytically ! ! D59 D(18,10,15,22) -0.0002 calculate D2E/DX2 analytically ! ! D60 D(1,11,12,13) -70.0249 calculate D2E/DX2 analytically ! ! D61 D(1,11,12,16) 54.9453 calculate D2E/DX2 analytically ! ! D62 D(1,11,12,23) 169.3561 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) 32.6747 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,16) 157.6449 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,23) -87.9443 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,13) -172.6034 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,16) -47.6333 calculate D2E/DX2 analytically ! ! D68 D(17,11,12,23) 66.7776 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 0.0429 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 123.7866 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,20) -119.6158 calculate D2E/DX2 analytically ! ! D72 D(16,12,13,14) -123.699 calculate D2E/DX2 analytically ! ! D73 D(16,12,13,19) 0.0447 calculate D2E/DX2 analytically ! ! D74 D(16,12,13,20) 116.6424 calculate D2E/DX2 analytically ! ! D75 D(23,12,13,14) 119.7087 calculate D2E/DX2 analytically ! ! D76 D(23,12,13,19) -116.5476 calculate D2E/DX2 analytically ! ! D77 D(23,12,13,20) 0.0501 calculate D2E/DX2 analytically ! ! D78 D(11,12,16,7) -101.712 calculate D2E/DX2 analytically ! ! D79 D(13,12,16,7) 23.849 calculate D2E/DX2 analytically ! ! D80 D(23,12,16,7) 142.6178 calculate D2E/DX2 analytically ! ! D81 D(12,13,14,4) 70.0091 calculate D2E/DX2 analytically ! ! D82 D(12,13,14,15) -32.754 calculate D2E/DX2 analytically ! ! D83 D(12,13,14,21) 172.6073 calculate D2E/DX2 analytically ! ! D84 D(19,13,14,4) -54.9615 calculate D2E/DX2 analytically ! ! D85 D(19,13,14,15) -157.7246 calculate D2E/DX2 analytically ! ! D86 D(19,13,14,21) 47.6366 calculate D2E/DX2 analytically ! ! D87 D(20,13,14,4) -169.3741 calculate D2E/DX2 analytically ! ! D88 D(20,13,14,15) 87.8628 calculate D2E/DX2 analytically ! ! D89 D(20,13,14,21) -66.7759 calculate D2E/DX2 analytically ! ! D90 D(12,13,19,7) -23.9166 calculate D2E/DX2 analytically ! ! D91 D(14,13,19,7) 101.6471 calculate D2E/DX2 analytically ! ! D92 D(20,13,19,7) -142.6886 calculate D2E/DX2 analytically ! ! D93 D(4,14,15,10) -65.1887 calculate D2E/DX2 analytically ! ! D94 D(4,14,15,22) 100.9726 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,10) 34.5648 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,22) -159.2739 calculate D2E/DX2 analytically ! ! D97 D(21,14,15,10) -171.7044 calculate D2E/DX2 analytically ! ! D98 D(21,14,15,22) -5.5431 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738666 -0.694489 -0.998537 2 8 0 -1.820360 -1.148395 -0.247701 3 6 0 -2.428908 -0.000929 0.338156 4 6 0 -0.738750 0.695197 -0.997552 5 1 0 -0.456795 -1.341748 -1.811615 6 1 0 -3.506297 -0.001185 0.125494 7 1 0 -2.260373 -0.001572 1.424169 8 1 0 -0.458204 1.343221 -1.810534 9 8 0 -1.821076 1.147532 -0.246351 10 6 0 2.118319 -0.702255 -0.657260 11 6 0 1.174761 -1.363819 0.114412 12 6 0 0.727225 -0.779496 1.438420 13 6 0 0.726645 0.778197 1.439185 14 6 0 1.172767 1.364242 0.115377 15 6 0 2.117554 0.704624 -0.656638 16 1 0 -0.254899 -1.184802 1.702717 17 1 0 1.073705 -2.443334 0.019298 18 1 0 2.686100 -1.242351 -1.411319 19 1 0 -0.255568 1.182479 1.704644 20 1 0 1.416002 1.141054 2.212882 21 1 0 1.070820 2.443799 0.021621 22 1 0 2.684733 1.246032 -1.410195 23 1 0 1.416190 -1.142585 2.212377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392784 0.000000 3 C 2.263778 1.424864 0.000000 4 C 1.389686 2.265169 2.263922 0.000000 5 H 1.076797 2.083871 3.210692 2.211638 0.000000 6 H 3.066578 2.073102 1.098177 3.066839 3.853436 7 H 2.943677 2.074600 1.099013 2.943732 3.939450 8 H 2.211393 3.241306 3.210496 1.076838 2.684969 9 O 2.265047 2.295928 1.424806 1.392961 3.241579 10 C 2.877307 3.984967 4.707439 3.198674 2.893562 11 C 2.312545 3.024613 3.859269 3.022836 2.524291 12 C 2.845141 3.077220 3.431898 3.202774 3.504392 13 C 3.202878 3.611727 3.431736 2.844637 4.057388 14 C 3.022045 3.924790 3.858158 2.310872 3.700156 15 C 3.198813 4.371278 4.707200 2.876592 3.485525 16 H 2.787690 2.501224 2.826640 3.325652 3.523624 17 H 2.716457 3.181787 4.281975 3.764221 2.628339 18 H 3.492788 4.655214 5.546629 3.956627 3.169844 19 H 3.326196 3.419532 2.826862 2.787969 4.333162 20 H 4.280774 4.665843 4.427421 3.892125 5.086085 21 H 3.763484 4.619016 4.280768 2.714933 4.474900 22 H 3.956608 5.232641 5.546257 3.491981 4.089859 23 H 3.892835 4.065375 4.427285 4.280754 4.443001 6 7 8 9 10 6 H 0.000000 7 H 1.799690 0.000000 8 H 3.853116 3.939491 0.000000 9 O 2.073111 2.074623 2.083839 0.000000 10 C 5.721932 4.898596 3.486041 4.371429 0.000000 11 C 4.875367 3.920628 3.701359 3.925822 1.386883 12 C 4.500251 3.087250 4.057939 3.611887 2.516541 13 C 4.500113 3.087157 3.504824 3.077064 2.919516 14 C 4.874232 3.919801 2.523815 3.023393 2.400302 15 C 5.721678 4.898440 2.893754 3.984634 1.406880 16 H 3.802653 2.345111 4.333032 3.419292 3.381495 17 H 5.191512 4.364853 4.475827 4.620027 2.140164 18 H 6.499852 5.834991 4.090380 5.232909 1.087513 19 H 3.802896 2.345184 3.524681 2.501683 3.842675 20 H 5.467260 3.929809 4.443130 4.065285 3.482636 21 H 5.190254 4.363923 2.627923 3.180436 3.384640 22 H 6.499442 5.834742 3.169822 4.654734 2.164154 23 H 5.467061 3.929414 5.086885 4.665819 2.986920 11 12 13 14 15 11 C 0.000000 12 C 1.514833 0.000000 13 C 2.558137 1.557693 0.000000 14 C 2.728062 2.558235 1.514907 0.000000 15 C 2.400382 2.919742 2.516448 1.386984 0.000000 16 H 2.144455 1.094849 2.210485 3.324983 3.842528 17 H 1.088398 2.214117 3.537625 3.810076 3.384694 18 H 2.150990 3.488902 4.005927 3.378655 2.164140 19 H 3.325404 2.210453 1.094831 2.144516 3.381671 20 H 3.276609 2.182365 1.097946 2.123324 2.986100 21 H 3.810166 3.537655 2.214085 1.088405 2.140191 22 H 3.378723 4.006146 3.488831 2.151135 1.087503 23 H 2.123367 1.097960 2.182362 3.277324 3.483582 16 17 18 19 20 16 H 0.000000 17 H 2.486562 0.000000 18 H 4.283691 2.467558 0.000000 19 H 2.367282 4.213535 4.923661 0.000000 20 H 2.908915 4.216257 4.519802 1.747618 0.000000 21 H 4.213117 4.887134 4.272020 2.486522 2.572531 22 H 4.923476 4.272035 2.488384 4.283880 3.840233 23 H 1.747591 2.572710 3.841067 2.908348 2.283640 21 22 23 21 H 0.000000 22 H 2.467683 0.000000 23 H 4.216733 4.520810 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755900 -0.694258 -0.972892 2 8 0 -1.813034 -1.148007 -0.187765 3 6 0 -2.402233 -0.000466 0.417406 4 6 0 -0.755668 0.695427 -0.971801 5 1 0 -0.500398 -1.341509 -1.794645 6 1 0 -3.485892 -0.000487 0.239427 7 1 0 -2.198935 -0.001231 1.497451 8 1 0 -0.501223 1.343460 -1.793319 9 8 0 -1.813237 1.147920 -0.186220 10 6 0 2.110564 -0.702630 -0.723474 11 6 0 1.192121 -1.364066 0.078031 12 6 0 0.787423 -0.779759 1.415762 13 6 0 0.787186 0.777934 1.416661 14 6 0 1.190716 1.363996 0.079262 15 6 0 2.110107 0.704250 -0.722723 16 1 0 -0.185797 -1.184889 1.711410 17 1 0 1.087844 -2.443552 -0.013872 18 1 0 2.653744 -1.242779 -1.495405 19 1 0 -0.185919 1.182392 1.713533 20 1 0 1.501091 1.140589 2.167865 21 1 0 1.086033 2.443581 -0.011093 22 1 0 2.652923 1.245604 -1.494052 23 1 0 1.500795 -1.143051 2.167184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116226 1.0147104 0.9502706 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.428443331940 -1.311958336253 -1.838499749053 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.428443331940 -1.311958336253 -1.838499749053 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.428443331940 -1.311958336253 -1.838499749053 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.428443331940 -1.311958336253 -1.838499749053 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.426137412509 -2.169419196798 -0.354823644828 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 O2 Shell 6 SP 3 bf 17 - 20 -3.426137412509 -2.169419196798 -0.354823644828 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 O2 Shell 7 SP 1 bf 21 - 24 -3.426137412509 -2.169419196798 -0.354823644828 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.426137412509 -2.169419196798 -0.354823644828 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.539562945416 -0.000880440004 0.788782439156 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 -4.539562945416 -0.000880440004 0.788782439156 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 -4.539562945416 -0.000880440004 0.788782439156 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.539562945416 -0.000880440004 0.788782439156 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.428004662653 1.314167456895 -1.836438405421 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 -1.428004662653 1.314167456895 -1.836438405421 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 -1.428004662653 1.314167456895 -1.836438405421 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.428004662653 1.314167456895 -1.836438405421 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.945615866625 -2.535083854697 -3.391388156753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.945615866625 -2.535083854697 -3.391388156753 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 -0.945615866625 -2.535083854697 -3.391388156753 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -6.587382030894 -0.000919830690 0.452452043763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -6.587382030894 -0.000919830690 0.452452043763 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -6.587382030894 -0.000919830690 0.452452043763 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -4.155384045324 -0.002326220895 2.829772128475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -4.155384045324 -0.002326220895 2.829772128475 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -4.155384045324 -0.002326220895 2.829772128475 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -0.947173792086 2.538771164725 -3.388882641138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -0.947173792086 2.538771164725 -3.388882641138 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -0.947173792086 2.538771164725 -3.388882641138 0.1100000000D+01 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -3.426521664678 2.169254837456 -0.351905425121 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 O9 Shell 30 SP 3 bf 82 - 85 -3.426521664678 2.169254837456 -0.351905425121 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 O9 Shell 31 SP 1 bf 86 - 89 -3.426521664678 2.169254837456 -0.351905425121 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -3.426521664678 2.169254837456 -0.351905425121 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 3.988387957170 -1.327778240942 -1.367167295715 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 C10 Shell 34 SP 3 bf 97 - 100 3.988387957170 -1.327778240942 -1.367167295715 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 C10 Shell 35 SP 1 bf 101 - 104 3.988387957170 -1.327778240942 -1.367167295715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 3.988387957170 -1.327778240942 -1.367167295715 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 111 - 111 2.252781366008 -2.577710497018 0.147457251036 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 C11 Shell 38 SP 3 bf 112 - 115 2.252781366008 -2.577710497018 0.147457251036 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 C11 Shell 39 SP 1 bf 116 - 119 2.252781366008 -2.577710497018 0.147457251036 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 120 - 125 2.252781366008 -2.577710497018 0.147457251036 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 126 - 126 1.488014205286 -1.473531423207 2.675402677643 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 42 SP 3 bf 127 - 130 1.488014205286 -1.473531423207 2.675402677643 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 43 SP 1 bf 131 - 134 1.488014205286 -1.473531423207 2.675402677643 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 135 - 140 1.488014205286 -1.473531423207 2.675402677643 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 141 - 141 1.487566271675 1.470081653332 2.677101970114 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 C13 Shell 46 SP 3 bf 142 - 145 1.487566271675 1.470081653332 2.677101970114 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 C13 Shell 47 SP 1 bf 146 - 149 1.487566271675 1.470081653332 2.677101970114 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 150 - 155 1.487566271675 1.470081653332 2.677101970114 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 49 S 6 bf 156 - 156 2.250127923014 2.577579000112 0.149783816343 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 C14 Shell 50 SP 3 bf 157 - 160 2.250127923014 2.577579000112 0.149783816343 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 C14 Shell 51 SP 1 bf 161 - 164 2.250127923014 2.577579000112 0.149783816343 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 52 D 1 bf 165 - 170 2.250127923014 2.577579000112 0.149783816343 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 53 S 6 bf 171 - 171 3.987524474942 1.330839274140 -1.365747824500 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 54 SP 3 bf 172 - 175 3.987524474942 1.330839274140 -1.365747824500 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 55 SP 1 bf 176 - 179 3.987524474942 1.330839274140 -1.365747824500 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 56 D 1 bf 180 - 185 3.987524474942 1.330839274140 -1.365747824500 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 57 S 3 bf 186 - 186 -0.351105288528 -2.239115290473 3.234096002329 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 58 S 1 bf 187 - 187 -0.351105288528 -2.239115290473 3.234096002329 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 59 P 1 bf 188 - 190 -0.351105288528 -2.239115290473 3.234096002329 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 60 S 3 bf 191 - 191 2.055726692471 -4.617644715775 -0.026213479082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 61 S 1 bf 192 - 192 2.055726692471 -4.617644715775 -0.026213479082 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 62 P 1 bf 193 - 195 2.055726692471 -4.617644715775 -0.026213479082 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 63 S 3 bf 196 - 196 5.014850102716 -2.348512865429 -2.825906247743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 64 S 1 bf 197 - 197 5.014850102716 -2.348512865429 -2.825906247743 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 65 P 1 bf 198 - 200 5.014850102716 -2.348512865429 -2.825906247743 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 66 S 3 bf 201 - 201 -0.351336439767 2.234397908215 3.238108809945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 67 S 1 bf 202 - 202 -0.351336439767 2.234397908215 3.238108809945 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 68 P 1 bf 203 - 205 -0.351336439767 2.234397908215 3.238108809945 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 69 S 3 bf 206 - 206 2.836650521794 2.155401049876 4.096671773132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 70 S 1 bf 207 - 207 2.836650521794 2.155401049876 4.096671773132 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 71 P 1 bf 208 - 210 2.836650521794 2.155401049876 4.096671773132 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 72 S 3 bf 211 - 211 2.052305871568 4.617698070406 -0.020962013549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 73 S 1 bf 212 - 212 2.052305871568 4.617698070406 -0.020962013549 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 74 P 1 bf 213 - 215 2.052305871568 4.617698070406 -0.020962013549 0.1100000000D+01 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 5.013297463139 2.353851282089 -2.823349764942 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 5.013297463139 2.353851282089 -2.823349764942 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 5.013297463139 2.353851282089 -2.823349764942 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 2.836091880525 -2.160052504946 4.095384827537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 2.836091880525 -2.160052504946 4.095384827537 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 2.836091880525 -2.160052504946 4.095384827537 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8646922515 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exob3pop_other.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=329173426. 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) = -500.506565016 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 50 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-12 2.41D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17744 -19.17737 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18676 -10.18672 -10.18060 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73395 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44092 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37335 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18615 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08358 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19698 Alpha virt. eigenvalues -- 0.20331 0.22860 0.23590 0.24203 0.24833 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50602 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54459 0.54649 0.56782 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61229 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74799 Alpha virt. eigenvalues -- 0.76530 0.78406 0.78729 0.79537 0.81923 Alpha virt. eigenvalues -- 0.83516 0.83625 0.84763 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90078 0.91503 Alpha virt. eigenvalues -- 0.92341 0.94175 0.99478 1.00113 1.01424 Alpha virt. eigenvalues -- 1.01441 1.07570 1.08803 1.09965 1.13570 Alpha virt. eigenvalues -- 1.13782 1.17552 1.19387 1.23494 1.25416 Alpha virt. eigenvalues -- 1.32782 1.33253 1.35519 1.37547 1.37718 Alpha virt. eigenvalues -- 1.39085 1.42797 1.45749 1.46390 1.53863 Alpha virt. eigenvalues -- 1.58276 1.62005 1.66130 1.68205 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72682 1.75095 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86685 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93105 1.93643 1.93851 1.94830 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04341 2.05467 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26458 2.27528 2.29602 Alpha virt. eigenvalues -- 2.30062 2.32923 2.33015 2.35664 2.37028 Alpha virt. eigenvalues -- 2.39161 2.42145 2.43429 2.44436 2.44811 Alpha virt. eigenvalues -- 2.45640 2.48156 2.48249 2.50094 2.53534 Alpha virt. eigenvalues -- 2.54171 2.55560 2.58450 2.59447 2.60119 Alpha virt. eigenvalues -- 2.60714 2.63137 2.63889 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81130 Alpha virt. eigenvalues -- 2.82600 2.85035 2.85781 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07409 3.11398 Alpha virt. eigenvalues -- 3.24276 3.24908 3.26567 3.26794 3.27988 Alpha virt. eigenvalues -- 3.32658 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63654 3.75671 4.05930 4.18899 Alpha virt. eigenvalues -- 4.21724 4.35458 4.41710 4.49211 4.52874 Alpha virt. eigenvalues -- 4.57794 4.65497 4.82765 5.03833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17744 -19.17737 -10.29325 -10.23913 -10.23855 1 1 C 1S 0.00001 -0.00001 -0.00012 0.70666 -0.69775 2 2S 0.00029 0.00008 -0.00039 0.03483 -0.03536 3 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00034 4 2PY -0.00016 -0.00002 -0.00015 -0.00026 -0.00007 5 2PZ 0.00019 -0.00002 0.00001 0.00060 -0.00063 6 3S -0.00222 0.00018 0.00093 -0.00730 0.01932 7 3PX 0.00108 -0.00040 -0.00068 -0.00005 -0.00012 8 3PY 0.00065 0.00006 0.00057 0.00038 0.00515 9 3PZ -0.00091 0.00042 0.00082 -0.00091 0.00273 10 4XX 0.00012 -0.00003 0.00007 -0.00640 0.00603 11 4YY 0.00012 -0.00011 -0.00003 -0.00644 0.00573 12 4ZZ 0.00008 -0.00004 -0.00002 -0.00632 0.00592 13 4XY 0.00007 0.00003 -0.00004 0.00008 0.00004 14 4XZ -0.00008 0.00002 -0.00018 -0.00020 0.00020 15 4YZ -0.00005 -0.00004 0.00001 0.00011 -0.00009 16 2 O 1S 0.99221 0.03122 -0.00007 -0.00003 0.00013 17 2S 0.02572 0.00088 0.00002 0.00012 0.00032 18 2PX 0.00026 0.00001 0.00009 -0.00008 0.00005 19 2PY 0.00088 0.00001 0.00000 0.00004 0.00004 20 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00001 21 3S 0.01317 0.00017 0.00115 -0.00012 -0.00340 22 3PX 0.00038 -0.00011 -0.00053 0.00029 -0.00040 23 3PY 0.00035 0.00009 -0.00038 -0.00077 -0.00034 24 3PZ -0.00016 0.00001 0.00040 -0.00014 -0.00014 25 4XX -0.00821 -0.00023 -0.00010 -0.00014 0.00036 26 4YY -0.00830 -0.00030 -0.00050 -0.00003 0.00036 27 4ZZ -0.00822 -0.00023 -0.00002 -0.00007 0.00033 28 4XY 0.00001 0.00000 0.00016 -0.00009 0.00018 29 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00038 30 4YZ -0.00002 0.00000 -0.00020 0.00004 -0.00013 31 3 C 1S 0.00002 0.00002 0.99305 0.00001 0.00000 32 2S 0.00022 0.00023 0.04854 -0.00062 0.00000 33 2PX 0.00010 0.00010 0.00075 0.00007 0.00000 34 2PY -0.00031 0.00029 0.00000 0.00000 -0.00009 35 2PZ -0.00013 -0.00014 -0.00066 -0.00010 0.00000 36 3S -0.00189 -0.00201 -0.01348 0.00292 0.00002 37 3PX -0.00028 -0.00030 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2PZ 1.01174 86 3S 1.01594 87 3PX 0.52452 88 3PY 0.56221 89 3PZ 0.57296 90 4XX 0.00066 91 4YY -0.00193 92 4ZZ -0.00550 93 4XY 0.00770 94 4XZ 0.00378 95 4YZ 0.00699 96 10 C 1S 1.99196 97 2S 0.70688 98 2PX 0.64839 99 2PY 0.74719 100 2PZ 0.68006 101 3S 0.49461 102 3PX 0.31237 103 3PY 0.19405 104 3PZ 0.29448 105 4XX -0.01448 106 4YY -0.00121 107 4ZZ -0.01162 108 4XY 0.00854 109 4XZ 0.00465 110 4YZ 0.00943 111 11 C 1S 1.99270 112 2S 0.70448 113 2PX 0.61287 114 2PY 0.72140 115 2PZ 0.68177 116 3S 0.60226 117 3PX 0.32132 118 3PY 0.23178 119 3PZ 0.25505 120 4XX -0.01532 121 4YY -0.00188 122 4ZZ -0.00541 123 4XY 0.00405 124 4XZ 0.00669 125 4YZ 0.00647 126 12 C 1S 1.99229 127 2S 0.68594 128 2PX 0.72126 129 2PY 0.68398 130 2PZ 0.69442 131 3S 0.57701 132 3PX 0.31307 133 3PY 0.25482 134 3PZ 0.26658 135 4XX -0.00909 136 4YY -0.00422 137 4ZZ -0.00639 138 4XY 0.00658 139 4XZ 0.00884 140 4YZ 0.00725 141 13 C 1S 1.99229 142 2S 0.68594 143 2PX 0.72129 144 2PY 0.68396 145 2PZ 0.69441 146 3S 0.57699 147 3PX 0.31306 148 3PY 0.25477 149 3PZ 0.26659 150 4XX -0.00909 151 4YY -0.00422 152 4ZZ -0.00640 153 4XY 0.00657 154 4XZ 0.00885 155 4YZ 0.00726 156 14 C 1S 1.99270 157 2S 0.70446 158 2PX 0.61291 159 2PY 0.72134 160 2PZ 0.68171 161 3S 0.60246 162 3PX 0.32114 163 3PY 0.23186 164 3PZ 0.25505 165 4XX -0.01530 166 4YY -0.00188 167 4ZZ -0.00541 168 4XY 0.00405 169 4XZ 0.00670 170 4YZ 0.00647 171 15 C 1S 1.99196 172 2S 0.70685 173 2PX 0.64844 174 2PY 0.74712 175 2PZ 0.68008 176 3S 0.49463 177 3PX 0.31225 178 3PY 0.19414 179 3PZ 0.29452 180 4XX -0.01447 181 4YY -0.00121 182 4ZZ -0.01163 183 4XY 0.00853 184 4XZ 0.00465 185 4YZ 0.00942 186 16 H 1S 0.53584 187 2S 0.34827 188 3PX 0.00651 189 3PY 0.00291 190 3PZ 0.00270 191 17 H 1S 0.53825 192 2S 0.36913 193 3PX 0.00261 194 3PY 0.00787 195 3PZ 0.00230 196 18 H 1S 0.53781 197 2S 0.37695 198 3PX 0.00400 199 3PY 0.00352 200 3PZ 0.00548 201 19 H 1S 0.53585 202 2S 0.34828 203 3PX 0.00651 204 3PY 0.00291 205 3PZ 0.00270 206 20 H 1S 0.53368 207 2S 0.34967 208 3PX 0.00455 209 3PY 0.00279 210 3PZ 0.00473 211 21 H 1S 0.53825 212 2S 0.36911 213 3PX 0.00261 214 3PY 0.00787 215 3PZ 0.00230 216 22 H 1S 0.53781 217 2S 0.37696 218 3PX 0.00400 219 3PY 0.00352 220 3PZ 0.00548 221 23 H 1S 0.53368 222 2S 0.34968 223 3PX 0.00455 224 3PY 0.00279 225 3PZ 0.00473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864718 0.227866 -0.056679 0.487560 0.393089 0.003809 2 O 0.227866 8.207546 0.255495 -0.039776 -0.035459 -0.035066 3 C -0.056679 0.255495 4.546159 -0.056683 0.005405 0.376628 4 C 0.487560 -0.039776 -0.056683 4.864926 -0.041986 0.003814 5 H 0.393089 -0.035459 0.005405 -0.041986 0.570448 0.000072 6 H 0.003809 -0.035066 0.376628 0.003814 0.000072 0.650560 7 H 0.004753 -0.050668 0.371237 0.004747 -0.000396 -0.074254 8 H -0.041980 0.002529 0.005401 0.393092 -0.000317 0.000072 9 O -0.039764 -0.042329 0.255571 0.227758 0.002531 -0.035073 10 C -0.017663 0.000580 -0.000122 -0.022301 -0.004303 0.000006 11 C 0.112192 -0.010659 0.000224 -0.007039 -0.018237 -0.000072 12 C -0.004373 -0.005151 -0.000351 -0.014386 0.000390 0.000060 13 C -0.014419 0.000398 -0.000348 -0.004439 0.000296 0.000060 14 C -0.007057 -0.000382 0.000222 0.112389 0.001022 -0.000072 15 C -0.022340 0.000487 -0.000122 -0.017822 0.002091 0.000006 16 H -0.010802 0.013122 -0.000769 0.000516 0.000553 0.000255 17 H -0.008872 0.000538 -0.000030 0.001176 -0.000745 0.000000 18 H 0.000523 -0.000015 0.000000 -0.000046 0.000357 0.000000 19 H 0.000518 0.000135 -0.000766 -0.010772 -0.000050 0.000254 20 H 0.000382 -0.000028 -0.000020 0.001982 0.000004 -0.000002 21 H 0.001182 -0.000013 -0.000030 -0.008900 -0.000035 0.000000 22 H -0.000047 0.000001 0.000000 0.000520 0.000019 0.000000 23 H 0.001978 0.000032 -0.000020 0.000382 -0.000067 -0.000002 7 8 9 10 11 12 1 C 0.004753 -0.041980 -0.039764 -0.017663 0.112192 -0.004373 2 O -0.050668 0.002529 -0.042329 0.000580 -0.010659 -0.005151 3 C 0.371237 0.005401 0.255571 -0.000122 0.000224 -0.000351 4 C 0.004747 0.393092 0.227758 -0.022301 -0.007039 -0.014386 5 H -0.000396 -0.000317 0.002531 -0.004303 -0.018237 0.000390 6 H -0.074254 0.000072 -0.035073 0.000006 -0.000072 0.000060 7 H 0.698641 -0.000396 -0.050672 -0.000063 0.000700 0.000445 8 H -0.000396 0.570569 -0.035470 0.002085 0.001024 0.000295 9 O -0.050672 -0.035470 8.207711 0.000486 -0.000380 0.000393 10 C -0.000063 0.002085 0.000486 4.861390 0.546300 -0.028142 11 C 0.000700 0.001024 -0.000380 0.546300 4.971004 0.372390 12 C 0.000445 0.000295 0.000393 -0.028142 0.372390 4.950553 13 C 0.000440 0.000398 -0.005142 -0.029570 -0.035002 0.338142 14 C 0.000702 -0.018316 -0.010676 -0.048921 -0.023909 -0.034991 15 C -0.000064 -0.004307 0.000585 0.511652 -0.048965 -0.029562 16 H -0.002382 -0.000050 0.000136 0.003709 -0.033728 0.362151 17 H 0.000012 -0.000035 -0.000013 -0.041025 0.372419 -0.049693 18 H 0.000000 0.000019 0.000001 0.376955 -0.050183 0.005510 19 H -0.002376 0.000553 0.013100 0.001087 0.001534 -0.028223 20 H 0.000089 -0.000067 0.000032 0.001739 0.002432 -0.033934 21 H 0.000012 -0.000753 0.000539 0.007436 0.000126 0.005246 22 H 0.000000 0.000359 -0.000015 -0.050015 0.005961 -0.000095 23 H 0.000089 0.000004 -0.000028 -0.006023 -0.039897 0.385665 13 14 15 16 17 18 1 C -0.014419 -0.007057 -0.022340 -0.010802 -0.008872 0.000523 2 O 0.000398 -0.000382 0.000487 0.013122 0.000538 -0.000015 3 C -0.000348 0.000222 -0.000122 -0.000769 -0.000030 0.000000 4 C -0.004439 0.112389 -0.017822 0.000516 0.001176 -0.000046 5 H 0.000296 0.001022 0.002091 0.000553 -0.000745 0.000357 6 H 0.000060 -0.000072 0.000006 0.000255 0.000000 0.000000 7 H 0.000440 0.000702 -0.000064 -0.002382 0.000012 0.000000 8 H 0.000398 -0.018316 -0.004307 -0.000050 -0.000035 0.000019 9 O -0.005142 -0.010676 0.000585 0.000136 -0.000013 0.000001 10 C -0.029570 -0.048921 0.511652 0.003709 -0.041025 0.376955 11 C -0.035002 -0.023909 -0.048965 -0.033728 0.372419 -0.050183 12 C 0.338142 -0.034991 -0.029562 0.362151 -0.049693 0.005510 13 C 4.950600 0.372332 -0.028113 -0.028217 0.005247 -0.000096 14 C 0.372332 4.971220 0.546036 0.001528 0.000125 0.005962 15 C -0.028113 0.546036 4.861894 0.001088 0.007434 -0.050035 16 H -0.028217 0.001528 0.001088 0.642339 -0.001262 -0.000209 17 H 0.005247 0.000125 0.007434 -0.001262 0.644884 -0.008628 18 H -0.000096 0.005962 -0.050035 -0.000209 -0.008628 0.655796 19 H 0.362169 -0.033730 0.003715 -0.013678 -0.000161 0.000018 20 H 0.385651 -0.039890 -0.006038 0.004606 -0.000120 -0.000001 21 H -0.049686 0.372412 -0.041027 -0.000161 -0.000005 -0.000152 22 H 0.005509 -0.050188 0.376967 0.000018 -0.000152 -0.007978 23 H -0.033948 0.002441 0.001733 -0.042538 -0.000942 -0.000043 19 20 21 22 23 1 C 0.000518 0.000382 0.001182 -0.000047 0.001978 2 O 0.000135 -0.000028 -0.000013 0.000001 0.000032 3 C -0.000766 -0.000020 -0.000030 0.000000 -0.000020 4 C -0.010772 0.001982 -0.008900 0.000520 0.000382 5 H -0.000050 0.000004 -0.000035 0.000019 -0.000067 6 H 0.000254 -0.000002 0.000000 0.000000 -0.000002 7 H -0.002376 0.000089 0.000012 0.000000 0.000089 8 H 0.000553 -0.000067 -0.000753 0.000359 0.000004 9 O 0.013100 0.000032 0.000539 -0.000015 -0.000028 10 C 0.001087 0.001739 0.007436 -0.050015 -0.006023 11 C 0.001534 0.002432 0.000126 0.005961 -0.039897 12 C -0.028223 -0.033934 0.005246 -0.000095 0.385665 13 C 0.362169 0.385651 -0.049686 0.005509 -0.033948 14 C -0.033730 -0.039890 0.372412 -0.050188 0.002441 15 C 0.003715 -0.006038 -0.041027 0.376967 0.001733 16 H -0.013678 0.004606 -0.000161 0.000018 -0.042538 17 H -0.000161 -0.000120 -0.000005 -0.000152 -0.000942 18 H 0.000018 -0.000001 -0.000152 -0.007978 -0.000043 19 H 0.642306 -0.042520 -0.001263 -0.000209 0.004603 20 H -0.042520 0.636231 -0.000943 -0.000043 -0.014118 21 H -0.001263 -0.000943 0.644885 -0.008625 -0.000120 22 H -0.000209 -0.000043 -0.008625 0.655778 -0.000001 23 H 0.004603 -0.014118 -0.000120 -0.000001 0.636252 Mulliken charges: 1 1 C 0.125425 2 O -0.489185 3 C 0.299599 4 C 0.125285 5 H 0.125317 6 H 0.108945 7 H 0.099402 8 H 0.125291 9 O -0.489283 10 C -0.065278 11 C -0.118237 12 C -0.192339 13 C -0.192262 14 C -0.118259 15 C -0.065295 16 H 0.103776 17 H 0.079847 18 H 0.072242 19 H 0.103759 20 H 0.104575 21 H 0.079873 22 H 0.072235 23 H 0.104566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.250742 2 O -0.489185 3 C 0.507947 4 C 0.250576 9 O -0.489283 10 C 0.006964 11 C -0.038390 12 C 0.016003 13 C 0.016072 14 C -0.038387 15 C 0.006940 APT charges: 1 1 C 0.343887 2 O -0.677241 3 C 0.781724 4 C 0.343391 5 H 0.009994 6 H -0.076116 7 H -0.067915 8 H 0.009899 9 O -0.676755 10 C -0.100728 11 C 0.120849 12 C 0.066255 13 C 0.066264 14 C 0.121382 15 C -0.101547 16 H -0.019685 17 H -0.025339 18 H 0.003812 19 H -0.019697 20 H -0.040471 21 H -0.025324 22 H 0.003847 23 H -0.040486 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353881 2 O -0.677241 3 C 0.637693 4 C 0.353290 9 O -0.676755 10 C -0.096916 11 C 0.095510 12 C 0.006084 13 C 0.006096 14 C 0.096058 15 C -0.097699 Electronic spatial extent (au): = 1460.8602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3016 Y= -0.0006 Z= -0.2279 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0152 YY= -66.3016 ZZ= -61.1334 XY= 0.0021 XZ= -2.5785 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5318 YY= -1.8182 ZZ= 3.3500 XY= 0.0021 XZ= -2.5785 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3763 YYY= 0.0069 ZZZ= -4.4605 XYY= 4.5793 XXY= -0.0105 XXZ= 2.4181 XZZ= -4.3626 YZZ= -0.0036 YYZ= -4.5690 XYZ= 0.0076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8286 YYYY= -454.4632 ZZZZ= -400.8137 XXXY= 0.0245 XXXZ= -25.0711 YYYX= -0.0017 YYYZ= -0.0024 ZZZX= 1.5701 ZZZY= 0.0150 XXYY= -270.1209 XXZZ= -230.5297 YYZZ= -137.1140 XXYZ= -0.0152 YYXZ= -2.4996 ZZXY= -0.0044 N-N= 6.508646922515D+02 E-N=-2.466743704513D+03 KE= 4.958816130965D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177437 29.026291 2 O -19.177374 29.026305 3 O -10.293251 15.889054 4 O -10.239130 15.881496 5 O -10.238551 15.892767 6 O -10.186756 15.889661 7 O -10.186719 15.886103 8 O -10.180604 15.883420 9 O -10.180427 15.890072 10 O -10.169518 15.876473 11 O -10.169013 15.886368 12 O -1.107423 2.299115 13 O -1.013461 2.787814 14 O -0.829597 1.403784 15 O -0.766033 1.725800 16 O -0.733954 1.479819 17 O -0.728919 1.518942 18 O -0.643853 1.896819 19 O -0.614331 1.758676 20 O -0.603898 1.461974 21 O -0.584603 1.411768 22 O -0.531902 1.336049 23 O -0.511237 1.177425 24 O -0.493636 0.993010 25 O -0.469477 1.355148 26 O -0.446223 1.569101 27 O -0.443176 1.215879 28 O -0.440916 1.502329 29 O -0.405887 1.356196 30 O -0.397285 1.211957 31 O -0.389297 1.709734 32 O -0.383894 1.292388 33 O -0.373354 1.586023 34 O -0.355405 2.366708 35 O -0.348996 1.408377 36 O -0.328274 1.781263 37 O -0.319071 1.470121 38 O -0.316849 1.391176 39 O -0.286386 1.369409 40 O -0.198396 1.279197 41 O -0.186154 1.796796 42 V -0.007623 1.480696 43 V 0.009539 1.671226 44 V 0.083583 0.941358 45 V 0.112346 0.986854 46 V 0.118036 1.786003 47 V 0.120954 1.828747 48 V 0.123109 0.999778 49 V 0.135345 1.073535 50 V 0.143723 1.562868 51 V 0.145463 1.037770 52 V 0.163157 1.617828 53 V 0.171303 1.396932 54 V 0.177260 1.369757 55 V 0.192687 1.270974 56 V 0.196984 2.347028 57 V 0.203314 1.218432 58 V 0.228597 1.305507 59 V 0.235899 1.139574 60 V 0.242034 1.406689 61 V 0.248327 1.431242 62 V 0.303169 1.679656 63 V 0.311639 1.475002 64 V 0.324707 1.763655 65 V 0.368499 2.506285 66 V 0.429412 1.911082 67 V 0.471058 1.799969 68 V 0.475084 1.839853 69 V 0.485077 1.593884 70 V 0.506019 1.998192 71 V 0.520063 2.130158 72 V 0.544538 2.461296 73 V 0.544585 1.953078 74 V 0.546486 1.917841 75 V 0.567824 2.362837 76 V 0.576833 2.179703 77 V 0.603927 2.293754 78 V 0.607731 1.954842 79 V 0.612286 1.906983 80 V 0.631364 2.376023 81 V 0.661822 2.527811 82 V 0.675161 2.540612 83 V 0.703919 2.359771 84 V 0.716059 2.416922 85 V 0.735506 2.508924 86 V 0.747986 2.574671 87 V 0.765300 2.164763 88 V 0.784059 2.360995 89 V 0.787290 2.564253 90 V 0.795368 2.382675 91 V 0.819234 2.476494 92 V 0.835158 2.290354 93 V 0.836253 2.666264 94 V 0.847626 2.529167 95 V 0.860025 2.460675 96 V 0.863664 2.556748 97 V 0.867843 2.411484 98 V 0.872105 2.752384 99 V 0.879189 2.409445 100 V 0.900780 2.602830 101 V 0.915026 2.639574 102 V 0.923414 2.492846 103 V 0.941749 2.594354 104 V 0.994778 2.296121 105 V 1.001134 2.224607 106 V 1.014239 2.826699 107 V 1.014411 2.344542 108 V 1.075699 2.982804 109 V 1.088030 2.553076 110 V 1.099654 2.725040 111 V 1.135698 3.041816 112 V 1.137821 2.581327 113 V 1.175523 2.452649 114 V 1.193873 2.503948 115 V 1.234937 2.356052 116 V 1.254156 2.494521 117 V 1.327825 2.512641 118 V 1.332531 2.666622 119 V 1.355189 2.527636 120 V 1.375472 2.508732 121 V 1.377184 2.450099 122 V 1.390854 2.814407 123 V 1.427973 2.547610 124 V 1.457489 2.580995 125 V 1.463896 2.703848 126 V 1.538628 2.649712 127 V 1.582760 2.718112 128 V 1.620046 2.781946 129 V 1.661299 2.817207 130 V 1.682051 2.687323 131 V 1.701861 2.848350 132 V 1.718918 2.803442 133 V 1.726820 2.920941 134 V 1.750947 3.005832 135 V 1.820236 3.067783 136 V 1.846675 3.167254 137 V 1.857384 3.068219 138 V 1.858560 3.127946 139 V 1.866854 3.032155 140 V 1.892400 3.101602 141 V 1.908241 3.321362 142 V 1.931046 3.281660 143 V 1.936429 3.298731 144 V 1.938513 3.525530 145 V 1.948295 3.218050 146 V 1.949791 3.419952 147 V 1.974646 3.142677 148 V 2.015213 3.249884 149 V 2.016435 3.263038 150 V 2.043407 3.221113 151 V 2.054669 3.464721 152 V 2.056466 3.319744 153 V 2.073527 3.265933 154 V 2.090762 3.273949 155 V 2.131347 3.338095 156 V 2.149398 3.282816 157 V 2.213994 3.412104 158 V 2.258447 3.421644 159 V 2.264583 3.281369 160 V 2.275284 3.505508 161 V 2.296021 3.342417 162 V 2.300623 3.667686 163 V 2.329228 3.562925 164 V 2.330155 3.621533 165 V 2.356636 3.788229 166 V 2.370283 3.507752 167 V 2.391606 3.454418 168 V 2.421451 3.518616 169 V 2.434295 3.756099 170 V 2.444359 3.691659 171 V 2.448110 3.538604 172 V 2.456397 3.674602 173 V 2.481562 3.631007 174 V 2.482492 3.607726 175 V 2.500937 3.544507 176 V 2.535335 3.701428 177 V 2.541712 3.863595 178 V 2.555599 3.714392 179 V 2.584503 3.667529 180 V 2.594467 3.901768 181 V 2.601189 3.852803 182 V 2.607142 3.711747 183 V 2.631366 3.865417 184 V 2.638887 3.980813 185 V 2.700862 3.827984 186 V 2.725909 4.019847 187 V 2.734474 3.883683 188 V 2.753799 4.054089 189 V 2.774094 4.143151 190 V 2.778550 4.123874 191 V 2.811299 4.112968 192 V 2.826004 3.961666 193 V 2.850351 4.179042 194 V 2.857815 4.577969 195 V 2.898340 4.104347 196 V 2.933175 4.205233 197 V 2.956126 4.302178 198 V 2.972570 4.224844 199 V 3.046701 4.645810 200 V 3.074087 4.513424 201 V 3.113981 4.866620 202 V 3.242755 4.741851 203 V 3.249080 4.962836 204 V 3.265669 4.934481 205 V 3.267936 4.985022 206 V 3.279875 5.143013 207 V 3.326575 5.031929 208 V 3.369761 5.092764 209 V 3.400388 5.056293 210 V 3.430317 5.091792 211 V 3.474823 5.238789 212 V 3.555945 5.205216 213 V 3.636545 5.841013 214 V 3.756706 5.671773 215 V 4.059303 10.853787 216 V 4.188987 10.068667 217 V 4.217237 10.648990 218 V 4.354575 10.265709 219 V 4.417096 9.954790 220 V 4.492108 9.942280 221 V 4.528742 10.275726 222 V 4.577940 10.238781 223 V 4.654972 10.193107 224 V 4.827647 10.589018 225 V 5.038328 11.487116 Total kinetic energy from orbitals= 4.958816130965D+02 Exact polarizability: 122.004 0.009 97.332 -6.359 -0.004 86.881 Approx polarizability: 206.158 0.043 182.114 -7.887 0.010 129.078 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 --- -530.8496 -6.5979 -0.0002 0.0006 0.0011 1.3344 Low frequencies --- 12.5687 99.4466 123.0043 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.7024843 4.9889275 9.1257875 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 -- -530.8495 99.4419 123.0009 Red. masses -- 6.9481 4.2786 2.4440 Frc consts -- 1.1536 0.0249 0.0218 IR Inten -- 0.4249 0.0079 10.1686 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 2 8 0.03 0.02 -0.03 -0.03 0.08 0.16 -0.09 0.01 -0.13 3 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 4 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 5 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 6 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 7 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 8 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 9 8 0.03 -0.02 -0.03 0.03 0.08 -0.16 -0.09 -0.01 -0.13 10 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 11 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 12 6 0.00 0.00 0.02 0.08 -0.15 -0.02 0.02 0.00 0.04 13 6 0.00 0.00 0.02 -0.08 -0.15 0.02 0.02 0.00 0.04 14 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 15 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 16 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.07 17 1 -0.15 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 18 1 0.16 0.00 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 19 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.07 20 1 0.11 0.02 -0.10 -0.07 -0.10 -0.01 0.05 -0.01 0.02 21 1 -0.15 -0.06 -0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 22 1 0.16 0.00 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 23 1 0.11 -0.02 -0.10 0.07 -0.10 0.01 0.05 0.01 0.02 4 5 6 A A A Frequencies -- 135.6472 174.5177 202.7758 Red. masses -- 4.5333 4.1135 1.8505 Frc consts -- 0.0491 0.0738 0.0448 IR Inten -- 0.0177 0.5917 0.0375 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.09 -0.02 0.01 -0.09 0.01 -0.02 0.00 2 8 0.08 -0.02 0.18 0.12 0.00 0.10 0.04 -0.01 0.05 3 6 0.00 0.02 0.00 0.18 0.00 0.15 0.00 0.00 0.00 4 6 -0.06 -0.07 -0.09 -0.02 0.00 -0.09 -0.01 -0.02 0.00 5 1 -0.09 -0.09 0.05 -0.09 -0.01 -0.10 0.00 -0.03 0.01 6 1 0.00 -0.06 0.00 0.16 0.00 0.25 0.00 -0.04 0.00 7 1 0.00 0.21 0.00 0.28 0.00 0.13 0.00 0.05 0.00 8 1 0.09 -0.09 -0.05 -0.09 0.01 -0.10 0.00 -0.03 -0.01 9 8 -0.08 -0.02 -0.18 0.12 0.00 0.10 -0.04 -0.01 -0.05 10 6 -0.08 0.02 -0.08 0.05 0.00 0.06 0.02 0.03 0.02 11 6 -0.21 0.07 -0.16 -0.04 0.00 -0.06 0.00 0.02 -0.01 12 6 0.03 -0.01 -0.05 -0.22 0.00 -0.11 -0.16 -0.01 -0.05 13 6 -0.03 -0.01 0.05 -0.22 0.00 -0.11 0.16 -0.01 0.05 14 6 0.21 0.07 0.16 -0.04 0.00 -0.06 0.00 0.02 0.01 15 6 0.08 0.02 0.08 0.05 0.00 0.06 -0.02 0.03 -0.02 16 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 -0.31 0.16 -0.31 17 1 -0.28 0.08 -0.22 -0.04 0.00 -0.07 0.03 0.01 -0.02 18 1 -0.16 0.05 -0.15 0.16 0.00 0.13 0.06 0.03 0.06 19 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 0.31 0.16 0.31 20 1 -0.20 -0.04 0.23 -0.31 -0.01 -0.02 0.42 -0.21 -0.10 21 1 0.28 0.08 0.22 -0.04 0.00 -0.07 -0.03 0.01 0.02 22 1 0.16 0.05 0.15 0.16 0.00 0.13 -0.06 0.03 -0.06 23 1 0.20 -0.04 -0.23 -0.31 0.01 -0.02 -0.42 -0.21 0.10 7 8 9 A A A Frequencies -- 245.0933 279.5327 370.5818 Red. masses -- 6.9595 4.5364 3.0120 Frc consts -- 0.2463 0.2088 0.2437 IR Inten -- 0.3913 0.2732 0.6253 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.25 0.00 0.05 0.01 -0.12 0.11 0.00 0.16 2 8 0.31 0.06 0.10 0.17 -0.01 0.01 -0.03 0.01 -0.03 3 6 0.00 -0.05 0.00 0.13 0.00 -0.05 0.00 0.00 0.01 4 6 -0.12 0.25 0.00 0.05 -0.01 -0.12 0.11 0.00 0.16 5 1 0.22 0.31 -0.01 0.08 -0.03 -0.07 0.18 0.01 0.18 6 1 0.00 -0.35 0.00 0.14 0.00 -0.13 -0.01 0.00 0.07 7 1 0.00 0.08 0.00 0.04 0.00 -0.04 0.05 0.00 0.00 8 1 -0.22 0.31 0.01 0.08 0.03 -0.07 0.18 -0.01 0.17 9 8 -0.31 0.06 -0.10 0.17 0.01 0.01 -0.03 -0.01 -0.03 10 6 0.02 -0.12 0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 11 6 0.05 -0.10 0.08 -0.05 -0.01 0.10 0.12 -0.01 0.04 12 6 0.04 -0.07 0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 13 6 -0.04 -0.07 -0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 14 6 -0.05 -0.10 -0.08 -0.05 0.01 0.10 0.12 0.01 0.04 15 6 -0.02 -0.12 -0.04 -0.25 0.00 -0.08 -0.04 0.00 -0.12 16 1 0.05 -0.10 0.05 0.00 0.00 0.14 -0.19 -0.01 -0.28 17 1 -0.01 -0.09 0.06 -0.08 -0.01 0.12 0.20 -0.03 0.08 18 1 0.02 -0.14 0.05 -0.46 0.00 -0.23 -0.14 -0.02 -0.18 19 1 -0.05 -0.10 -0.05 0.00 0.00 0.14 -0.19 0.01 -0.28 20 1 -0.05 -0.01 -0.07 0.02 0.01 0.09 -0.32 0.00 0.15 21 1 0.01 -0.09 -0.06 -0.08 0.01 0.12 0.20 0.03 0.08 22 1 -0.02 -0.14 -0.05 -0.46 0.00 -0.23 -0.14 0.02 -0.18 23 1 0.05 -0.01 0.07 0.02 -0.01 0.09 -0.32 0.00 0.15 10 11 12 A A A Frequencies -- 508.0423 539.5068 593.4921 Red. masses -- 4.7299 3.9854 3.8662 Frc consts -- 0.7193 0.6835 0.8024 IR Inten -- 6.1522 0.9450 0.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.19 2 8 -0.06 0.03 -0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 5 1 0.13 0.03 0.12 0.10 -0.05 0.11 0.25 -0.04 0.24 6 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 8 1 -0.13 0.03 -0.12 -0.10 -0.05 -0.11 -0.23 -0.04 -0.23 9 8 0.06 0.03 0.06 0.01 -0.01 0.01 0.05 0.03 0.06 10 6 0.13 0.05 0.20 -0.21 0.14 0.00 -0.04 -0.07 -0.16 11 6 -0.11 0.05 -0.01 -0.02 0.03 0.14 0.10 -0.05 -0.01 12 6 -0.02 -0.12 0.05 -0.03 -0.14 0.16 0.02 0.06 -0.05 13 6 0.02 -0.12 -0.05 0.03 -0.14 -0.16 -0.01 0.07 0.04 14 6 0.11 0.05 0.01 0.02 0.03 -0.14 -0.10 -0.02 0.01 15 6 -0.13 0.05 -0.20 0.21 0.14 0.00 0.03 -0.06 0.17 16 1 0.01 -0.11 0.18 -0.08 -0.09 0.12 -0.05 0.08 -0.25 17 1 0.03 0.03 -0.06 0.01 0.05 -0.10 -0.05 -0.03 0.01 18 1 0.30 -0.03 0.37 -0.46 0.05 -0.11 -0.18 0.05 -0.33 19 1 -0.01 -0.11 -0.18 0.08 -0.09 -0.12 0.06 0.07 0.25 20 1 -0.10 -0.11 0.06 0.09 -0.09 -0.25 0.18 0.03 -0.12 21 1 -0.03 0.03 0.06 -0.01 0.05 0.10 0.05 -0.01 -0.02 22 1 -0.30 -0.03 -0.37 0.46 0.05 0.11 0.17 0.03 0.33 23 1 0.10 -0.11 -0.06 -0.09 -0.08 0.25 -0.17 0.03 0.11 13 14 15 A A A Frequencies -- 595.1520 707.7679 745.3527 Red. masses -- 5.3876 1.2407 5.5106 Frc consts -- 1.1243 0.3662 1.8037 IR Inten -- 0.8520 29.6003 2.0123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.06 -0.01 0.02 0.03 0.09 0.02 -0.08 2 8 -0.01 0.01 0.01 0.01 -0.04 0.00 0.00 0.35 0.00 3 6 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.12 0.00 0.12 4 6 -0.06 0.02 -0.08 -0.01 -0.02 0.03 0.09 -0.02 -0.08 5 1 -0.19 0.00 -0.14 0.27 -0.06 0.20 -0.13 -0.22 0.04 6 1 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.15 0.00 0.10 7 1 -0.02 0.00 0.01 0.03 0.00 -0.02 -0.26 0.00 0.18 8 1 -0.22 0.00 -0.16 0.27 0.06 0.20 -0.13 0.22 0.04 9 8 -0.01 0.00 0.01 0.01 0.04 0.00 0.00 -0.35 0.00 10 6 0.14 0.02 -0.17 0.04 -0.02 0.04 0.03 -0.01 0.04 11 6 0.02 0.31 0.02 -0.02 0.05 -0.01 0.01 -0.01 0.00 12 6 -0.05 0.06 0.19 0.00 0.00 -0.02 0.02 -0.01 0.00 13 6 -0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 14 6 0.01 -0.31 0.02 -0.02 -0.05 -0.01 0.01 0.01 0.00 15 6 0.14 -0.03 -0.16 0.04 0.02 0.04 0.03 0.01 0.04 16 1 -0.09 -0.04 -0.05 0.00 -0.02 -0.01 -0.03 0.04 -0.08 17 1 0.04 0.30 0.10 -0.39 0.11 -0.24 -0.20 0.03 -0.13 18 1 0.02 -0.21 -0.09 -0.31 0.03 -0.24 -0.28 0.07 -0.23 19 1 -0.09 0.04 -0.03 0.00 0.02 -0.01 -0.03 -0.04 -0.07 20 1 -0.13 0.12 0.19 0.01 -0.01 -0.02 -0.05 0.04 0.05 21 1 0.05 -0.30 0.09 -0.39 -0.11 -0.24 -0.20 -0.03 -0.13 22 1 0.04 0.22 -0.06 -0.31 -0.03 -0.24 -0.28 -0.07 -0.23 23 1 -0.15 -0.11 0.20 0.01 0.01 -0.02 -0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 779.3065 811.9181 832.3478 Red. masses -- 1.2026 1.8209 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2623 0.0099 19.5214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.08 0.08 0.02 0.08 -0.05 -0.04 2 8 0.01 0.04 0.00 -0.04 -0.05 0.03 -0.01 0.01 0.01 3 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.02 -0.01 0.08 0.08 -0.02 -0.08 -0.05 0.04 5 1 0.36 -0.21 0.32 0.19 -0.06 0.23 -0.36 0.21 -0.41 6 1 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.08 0.00 7 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.06 0.00 8 1 0.36 0.21 0.31 -0.19 -0.06 -0.23 0.36 0.21 0.41 9 8 0.01 -0.04 0.00 0.04 -0.05 -0.03 0.01 0.01 -0.01 10 6 -0.03 0.00 -0.03 0.09 -0.04 0.02 0.06 -0.01 0.00 11 6 -0.02 0.05 0.00 0.02 0.06 0.01 0.02 0.02 0.01 12 6 -0.03 0.03 -0.02 0.03 -0.02 0.02 0.02 -0.01 0.06 13 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.02 -0.02 -0.01 -0.06 14 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 -0.02 0.02 -0.01 15 6 -0.03 0.00 -0.03 -0.09 -0.04 -0.02 -0.06 -0.01 0.00 16 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 -0.03 0.01 -0.06 17 1 0.07 0.03 0.08 -0.47 0.14 -0.25 -0.18 0.05 -0.11 18 1 0.22 -0.09 0.22 -0.13 0.00 -0.16 -0.14 0.04 -0.18 19 1 0.07 0.09 0.16 0.00 -0.04 0.10 0.03 0.02 0.06 20 1 0.15 -0.12 -0.15 0.06 -0.03 -0.10 0.07 0.01 -0.16 21 1 0.07 -0.03 0.09 0.47 0.14 0.25 0.18 0.05 0.11 22 1 0.22 0.09 0.22 0.13 0.00 0.16 0.14 0.04 0.18 23 1 0.16 0.12 -0.15 -0.06 -0.03 0.10 -0.07 0.02 0.16 19 20 21 A A A Frequencies -- 837.2265 851.7604 874.7524 Red. masses -- 2.0569 1.5305 3.3625 Frc consts -- 0.8495 0.6542 1.5159 IR Inten -- 0.0192 0.2203 18.2341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.18 0.08 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 4 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.18 -0.08 5 1 0.06 -0.05 0.05 0.19 -0.12 0.17 -0.34 0.37 -0.18 6 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.06 0.05 0.06 0.19 0.12 0.17 0.34 0.38 0.18 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 10 6 -0.05 0.01 0.04 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 11 6 -0.03 0.07 0.04 -0.02 -0.06 -0.06 0.00 -0.04 -0.01 12 6 0.11 0.13 -0.09 0.04 -0.07 0.09 -0.02 0.01 0.01 13 6 0.11 -0.13 -0.09 0.04 0.07 0.09 0.02 0.01 -0.01 14 6 -0.03 -0.07 0.04 -0.02 0.06 -0.06 0.00 -0.04 0.01 15 6 -0.05 -0.01 0.04 -0.01 0.01 -0.04 0.04 0.02 0.03 16 1 -0.09 0.41 -0.35 -0.13 0.15 -0.15 -0.01 0.04 0.06 17 1 -0.02 0.06 0.21 -0.13 -0.04 -0.20 0.23 -0.07 0.10 18 1 0.00 -0.02 0.11 0.27 0.01 0.14 0.14 0.01 0.11 19 1 -0.09 -0.41 -0.35 -0.13 -0.15 -0.15 0.01 0.03 -0.06 20 1 -0.22 0.18 0.07 -0.21 0.31 0.21 -0.01 0.03 0.01 21 1 -0.02 -0.06 0.22 -0.13 0.04 -0.20 -0.23 -0.07 -0.10 22 1 0.01 0.02 0.11 0.27 -0.01 0.14 -0.14 0.01 -0.11 23 1 -0.22 -0.18 0.07 -0.21 -0.31 0.21 0.01 0.03 -0.01 22 23 24 A A A Frequencies -- 921.8773 946.4872 959.9874 Red. masses -- 2.2157 3.2340 1.2931 Frc consts -- 1.1095 1.7070 0.7021 IR Inten -- 0.4023 51.2986 1.5235 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 2 8 -0.01 -0.03 0.01 0.02 -0.17 -0.03 -0.01 -0.02 0.01 3 6 0.00 0.05 0.00 0.00 0.33 0.00 -0.01 0.00 0.01 4 6 -0.03 0.00 0.01 -0.04 0.02 0.03 0.00 0.03 -0.03 5 1 -0.01 0.10 -0.11 0.40 0.20 -0.07 0.11 -0.20 0.14 6 1 0.00 0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 7 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 8 1 0.01 0.10 0.11 -0.40 0.21 0.07 0.12 0.20 0.15 9 8 0.01 -0.03 -0.01 -0.02 -0.17 0.03 -0.01 0.02 0.01 10 6 -0.04 -0.04 0.04 -0.01 0.01 -0.03 0.03 0.03 0.04 11 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.04 0.01 -0.06 12 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 13 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 14 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.04 -0.01 -0.06 15 6 0.04 -0.04 -0.04 0.01 0.01 0.03 0.03 -0.03 0.05 16 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 17 1 0.05 0.11 0.25 -0.04 -0.03 -0.07 0.50 -0.07 0.16 18 1 -0.21 -0.24 0.07 0.19 0.04 0.09 -0.24 0.10 -0.20 19 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.02 -0.01 -0.01 20 1 -0.05 -0.20 0.21 0.00 0.06 -0.05 -0.01 0.15 -0.02 21 1 -0.05 0.11 -0.25 0.04 -0.03 0.07 0.50 0.07 0.16 22 1 0.21 -0.24 -0.07 -0.20 0.04 -0.10 -0.25 -0.10 -0.20 23 1 0.05 -0.20 -0.21 0.00 0.06 0.05 -0.01 -0.15 -0.02 25 26 27 A A A Frequencies -- 961.9274 1005.3557 1010.8897 Red. masses -- 1.7945 5.3327 1.7146 Frc consts -- 0.9783 3.1757 1.0324 IR Inten -- 10.6126 19.1822 7.5952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 2 8 0.00 0.02 0.00 0.05 0.16 -0.02 0.01 -0.01 0.00 3 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 4 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 5 1 -0.06 -0.04 -0.01 -0.15 0.25 0.08 0.08 -0.01 0.05 6 1 0.00 -0.05 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 7 1 0.00 -0.03 0.00 0.26 0.00 -0.26 0.00 0.00 0.00 8 1 0.06 -0.04 0.00 -0.15 -0.25 0.08 -0.08 -0.01 -0.05 9 8 0.00 0.02 0.00 0.05 -0.16 -0.02 -0.01 -0.01 0.00 10 6 -0.03 -0.04 -0.13 0.00 0.01 0.03 0.08 -0.06 -0.05 11 6 0.01 0.10 0.01 -0.02 0.03 -0.04 -0.05 0.09 -0.04 12 6 0.02 -0.04 0.07 0.01 -0.02 0.01 -0.02 -0.03 0.08 13 6 -0.02 -0.04 -0.07 0.01 0.02 0.00 0.02 -0.03 -0.08 14 6 -0.01 0.10 -0.01 -0.02 -0.03 -0.04 0.05 0.09 0.04 15 6 0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 -0.06 0.05 16 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 17 1 -0.12 0.11 0.01 0.25 0.00 0.02 0.48 0.00 0.33 18 1 0.52 -0.13 0.33 -0.09 0.01 -0.04 -0.16 0.03 -0.28 19 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 20 1 0.06 -0.08 -0.13 -0.04 0.12 -0.01 0.01 -0.05 -0.06 21 1 0.11 0.11 -0.02 0.24 0.00 0.02 -0.49 0.00 -0.33 22 1 -0.51 -0.13 -0.33 -0.09 -0.01 -0.03 0.16 0.03 0.28 23 1 -0.06 -0.07 0.13 -0.04 -0.12 0.00 -0.02 -0.05 0.06 28 29 30 A A A Frequencies -- 1019.5525 1046.9803 1067.8818 Red. masses -- 2.7414 2.0066 2.0182 Frc consts -- 1.6790 1.2959 1.3560 IR Inten -- 5.2790 5.5864 94.0552 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 2 8 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.07 0.00 -0.06 3 6 -0.04 0.00 0.03 0.00 0.01 0.00 -0.12 0.00 0.13 4 6 0.01 -0.03 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 5 1 0.00 0.13 -0.09 -0.05 0.00 0.03 0.29 0.50 -0.16 6 1 -0.04 0.00 0.04 0.00 -0.02 0.00 -0.12 0.00 0.11 7 1 -0.02 0.00 0.03 0.00 -0.05 0.00 -0.09 0.00 0.11 8 1 0.00 -0.13 -0.09 0.05 0.00 -0.03 0.29 -0.50 -0.16 9 8 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.07 0.00 -0.06 10 6 -0.11 0.10 0.06 -0.03 0.02 0.06 0.01 -0.03 0.00 11 6 0.05 0.13 0.03 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 12 6 0.03 -0.15 -0.06 0.17 0.02 0.01 -0.01 0.02 0.02 13 6 0.03 0.15 -0.06 -0.17 0.02 -0.01 -0.01 -0.02 0.02 14 6 0.05 -0.13 0.03 0.07 -0.04 0.05 -0.03 0.00 -0.04 15 6 -0.11 -0.10 0.06 0.03 0.02 -0.06 0.01 0.03 0.00 16 1 0.05 -0.32 -0.23 -0.02 0.13 -0.44 -0.03 0.10 0.07 17 1 0.15 0.16 -0.32 0.13 -0.07 0.06 0.14 -0.03 0.08 18 1 0.03 0.06 0.21 -0.01 0.01 0.08 -0.05 -0.08 -0.02 19 1 0.05 0.32 -0.23 0.02 0.13 0.44 -0.03 -0.10 0.07 20 1 0.04 0.17 -0.07 0.26 -0.05 -0.37 0.00 0.12 -0.05 21 1 0.14 -0.16 -0.32 -0.13 -0.07 -0.06 0.14 0.03 0.08 22 1 0.03 -0.06 0.21 0.01 0.01 -0.08 -0.06 0.08 -0.02 23 1 0.04 -0.17 -0.07 -0.26 -0.05 0.37 0.00 -0.12 -0.05 31 32 33 A A A Frequencies -- 1092.6523 1107.5038 1152.1136 Red. masses -- 3.2121 1.6988 1.4847 Frc consts -- 2.2594 1.2276 1.1611 IR Inten -- 0.6385 0.6558 6.7062 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 2 8 -0.10 0.04 0.10 0.01 0.00 0.00 0.02 0.01 0.05 3 6 0.00 -0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 4 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 5 1 0.58 -0.11 0.04 0.03 0.03 0.00 0.02 0.00 -0.01 6 1 0.00 0.17 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 7 1 0.00 0.20 0.00 -0.01 0.00 0.01 0.61 0.00 -0.28 8 1 -0.59 -0.11 -0.04 0.03 -0.03 0.00 0.02 0.00 -0.01 9 8 0.10 0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 0.05 10 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 11 6 -0.02 -0.01 -0.02 0.04 0.01 -0.06 0.00 0.00 0.00 12 6 0.03 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 13 6 -0.03 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 14 6 0.02 -0.01 0.02 0.04 -0.01 -0.06 0.00 0.00 0.00 15 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 16 1 -0.01 0.04 -0.08 -0.01 0.15 0.11 -0.01 0.03 0.02 17 1 0.04 -0.02 0.01 0.11 0.03 -0.31 0.02 0.00 -0.02 18 1 0.01 0.01 0.02 0.14 0.46 -0.10 -0.01 -0.02 0.01 19 1 0.01 0.04 0.08 -0.01 -0.16 0.11 -0.01 -0.03 0.02 20 1 0.04 -0.01 -0.07 -0.03 -0.25 0.12 0.01 0.03 -0.02 21 1 -0.04 -0.02 -0.01 0.11 -0.03 -0.31 0.02 0.00 -0.02 22 1 -0.01 0.01 -0.02 0.14 -0.46 -0.10 -0.01 0.02 0.01 23 1 -0.04 -0.01 0.07 -0.03 0.25 0.12 0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1178.5410 1179.0377 1201.7500 Red. masses -- 1.1274 1.1697 1.0529 Frc consts -- 0.9226 0.9580 0.8959 IR Inten -- 40.9912 0.1992 0.0273 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.02 0.01 0.02 3 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 -0.01 0.02 -0.04 0.00 -0.01 0.01 -0.02 -0.03 0.02 6 1 0.04 0.00 -0.05 0.00 0.02 0.00 0.00 0.70 0.00 7 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.00 -0.71 0.00 8 1 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.01 -0.03 -0.02 9 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 10 6 -0.01 -0.01 0.01 0.02 0.03 -0.02 0.00 0.00 0.00 11 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 0.00 0.00 0.00 12 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.03 0.00 -0.01 0.04 -0.04 -0.05 0.00 0.00 0.00 15 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 16 1 -0.06 0.28 0.19 0.02 -0.08 -0.05 0.00 -0.01 0.00 17 1 0.16 0.02 -0.34 -0.31 -0.05 0.48 0.01 0.00 -0.02 18 1 -0.16 -0.35 0.14 0.18 0.38 -0.16 0.00 -0.01 0.00 19 1 -0.06 -0.29 0.19 -0.01 -0.04 0.03 0.00 -0.01 0.00 20 1 0.02 0.02 -0.05 -0.01 -0.11 0.05 0.00 0.01 0.00 21 1 0.20 -0.02 -0.40 0.28 -0.05 -0.43 -0.01 0.00 0.01 22 1 -0.18 0.40 0.16 -0.15 0.33 0.13 0.00 -0.01 0.00 23 1 0.02 -0.03 -0.05 0.00 -0.10 -0.04 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1201.9824 1228.2942 1289.4785 Red. masses -- 1.7795 1.2338 1.0925 Frc consts -- 1.5147 1.0967 1.0703 IR Inten -- 201.4219 36.9100 3.1101 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.05 -0.01 -0.02 0.03 0.00 0.00 0.01 2 8 -0.09 0.02 0.08 0.04 -0.01 -0.04 0.00 0.00 0.00 3 6 0.09 0.00 -0.06 -0.03 0.00 0.03 0.00 0.00 0.00 4 6 0.06 -0.05 -0.05 -0.01 0.02 0.03 0.00 0.00 -0.01 5 1 0.28 0.29 -0.17 -0.24 -0.18 0.09 0.02 0.03 -0.01 6 1 0.08 0.01 -0.09 -0.03 0.00 0.03 0.00 0.01 0.00 7 1 -0.03 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.02 0.00 8 1 0.28 -0.29 -0.17 -0.24 0.18 0.09 -0.02 0.03 0.01 9 8 -0.09 -0.02 0.08 0.04 0.01 -0.04 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 11 6 0.02 0.01 0.00 0.04 0.01 0.02 0.02 0.00 0.01 12 6 -0.02 0.00 0.01 -0.04 0.00 0.00 0.05 0.01 0.03 13 6 -0.02 0.00 0.01 -0.04 0.00 0.00 -0.05 0.01 -0.02 14 6 0.02 -0.01 0.00 0.04 -0.01 0.02 -0.02 0.00 -0.01 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 1 -0.03 0.05 0.05 -0.06 0.21 0.20 -0.07 0.39 0.13 17 1 -0.10 0.01 0.16 -0.10 0.02 0.02 0.01 0.00 -0.05 18 1 0.10 0.23 -0.09 0.05 0.13 -0.04 -0.02 -0.02 0.00 19 1 -0.03 -0.05 0.05 -0.06 -0.21 0.20 0.07 0.40 -0.14 20 1 0.08 0.31 -0.24 0.10 0.39 -0.32 -0.04 -0.51 0.21 21 1 -0.10 -0.01 0.16 -0.10 -0.02 0.01 -0.01 0.01 0.05 22 1 0.10 -0.23 -0.09 0.05 -0.13 -0.04 0.02 -0.02 0.00 23 1 0.08 -0.31 -0.24 0.10 -0.39 -0.32 0.04 -0.51 -0.21 40 41 42 A A A Frequencies -- 1302.8912 1310.9624 1360.9068 Red. masses -- 1.2653 1.9382 1.3195 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0062 5.1672 0.8513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 2 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 -0.06 -0.05 -0.02 0.02 -0.01 0.00 0.00 0.00 5 1 0.38 0.47 -0.23 0.15 0.08 -0.04 0.00 0.00 0.01 6 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 7 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 8 1 -0.38 0.47 0.23 0.15 -0.08 -0.04 0.00 0.00 0.00 9 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.03 0.02 11 6 0.00 0.00 0.00 -0.04 0.02 0.10 -0.02 -0.01 0.03 12 6 0.00 0.00 0.00 0.01 -0.12 -0.08 -0.02 0.08 0.07 13 6 0.00 0.00 0.00 0.01 0.12 -0.08 0.02 0.08 -0.07 14 6 0.00 0.00 0.00 -0.04 -0.02 0.10 0.02 -0.01 -0.03 15 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.03 -0.02 16 1 0.01 -0.02 0.00 -0.09 0.42 0.34 0.06 -0.37 -0.28 17 1 0.00 0.00 0.00 0.02 0.02 0.03 0.16 -0.01 -0.27 18 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.10 0.23 -0.08 19 1 -0.01 -0.02 0.00 -0.09 -0.42 0.34 -0.06 -0.37 0.28 20 1 0.01 0.03 -0.02 -0.08 -0.23 0.17 -0.08 -0.24 0.18 21 1 0.00 0.00 0.00 0.02 -0.02 0.03 -0.16 -0.01 0.27 22 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.10 0.23 0.08 23 1 -0.01 0.03 0.02 -0.07 0.22 0.17 0.08 -0.24 -0.18 43 44 45 A A A Frequencies -- 1394.7331 1447.7608 1456.6720 Red. masses -- 1.5802 2.5163 1.3340 Frc consts -- 1.8111 3.1075 1.6678 IR Inten -- 2.6609 75.9239 3.7997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.20 -0.01 -0.04 -0.03 0.03 2 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 3 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 4 6 0.00 0.00 0.00 0.06 -0.20 -0.01 0.04 -0.03 -0.03 5 1 0.01 0.00 0.01 -0.37 -0.15 0.16 0.10 0.14 -0.05 6 1 0.00 -0.04 0.00 0.02 0.01 0.01 0.00 0.64 0.00 7 1 0.00 -0.04 0.00 -0.02 0.01 0.00 0.00 0.70 0.00 8 1 -0.01 0.00 -0.01 -0.37 0.15 0.16 -0.10 0.14 0.05 9 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 10 6 0.01 0.06 0.00 -0.04 -0.06 0.03 0.00 0.00 0.00 11 6 0.04 -0.04 -0.09 0.03 0.05 -0.09 0.00 0.00 0.00 12 6 -0.03 0.04 0.09 0.00 -0.07 0.00 0.00 0.01 0.00 13 6 0.03 0.04 -0.09 0.00 0.07 0.00 0.00 0.01 0.00 14 6 -0.04 -0.04 0.09 0.03 -0.05 -0.09 0.00 0.00 0.00 15 6 -0.01 0.06 0.00 -0.04 0.06 0.03 0.00 0.00 0.00 16 1 0.00 -0.22 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 17 1 -0.21 -0.05 0.30 -0.07 0.03 0.31 -0.01 0.00 0.00 18 1 -0.20 -0.39 0.16 0.03 0.05 0.01 0.00 -0.01 0.01 19 1 0.00 -0.22 0.16 -0.07 -0.20 0.11 -0.02 -0.05 -0.01 20 1 -0.07 -0.14 0.10 -0.02 -0.24 0.17 0.03 -0.02 -0.01 21 1 0.21 -0.05 -0.30 -0.07 -0.03 0.31 0.01 0.00 -0.01 22 1 0.21 -0.39 -0.16 0.03 -0.05 0.01 0.00 -0.01 -0.01 23 1 0.07 -0.14 -0.10 -0.02 0.24 0.17 -0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1475.1593 1503.8985 1524.8230 Red. masses -- 1.9646 1.0958 1.1682 Frc consts -- 2.5189 1.4602 1.6004 IR Inten -- 21.4511 1.2697 5.8960 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 6 0.02 -0.09 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.01 5 1 -0.13 -0.05 0.07 -0.01 -0.01 0.00 -0.05 -0.02 0.03 6 1 0.01 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 -0.08 7 1 -0.02 0.00 0.00 0.00 -0.03 0.00 0.08 0.00 -0.02 8 1 -0.13 0.05 0.07 0.01 -0.01 0.00 -0.05 0.02 0.03 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.02 -0.12 -0.03 0.02 0.01 -0.01 0.01 0.02 -0.01 11 6 -0.09 0.00 0.11 -0.01 -0.01 0.00 -0.01 -0.01 0.01 12 6 0.01 0.02 -0.01 0.01 0.04 -0.03 0.01 0.04 -0.05 13 6 0.01 -0.02 -0.01 -0.01 0.04 0.03 0.01 -0.04 -0.05 14 6 -0.09 0.00 0.11 0.01 -0.01 0.00 -0.01 0.01 0.01 15 6 0.02 0.12 -0.03 -0.02 0.01 0.01 0.01 -0.02 -0.01 16 1 0.00 -0.07 -0.18 0.23 -0.26 0.37 0.23 -0.25 0.36 17 1 0.31 0.00 -0.40 0.01 -0.01 -0.02 0.01 -0.01 -0.04 18 1 0.20 0.24 -0.18 -0.01 -0.06 0.01 -0.01 -0.01 0.01 19 1 0.00 0.07 -0.18 -0.23 -0.26 -0.37 0.23 0.25 0.36 20 1 0.07 0.02 -0.10 0.36 -0.25 -0.21 -0.36 0.25 0.20 21 1 0.31 0.00 -0.40 -0.01 -0.01 0.02 0.01 0.01 -0.04 22 1 0.20 -0.23 -0.18 0.01 -0.06 -0.01 -0.01 0.01 0.01 23 1 0.07 -0.02 -0.10 -0.36 -0.25 0.20 -0.36 -0.25 0.20 49 50 51 A A A Frequencies -- 1554.5450 1568.2472 1595.2862 Red. masses -- 4.1184 1.0961 3.7622 Frc consts -- 5.8639 1.5883 5.6411 IR Inten -- 9.2062 6.3409 1.9259 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 2 8 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 4 6 0.01 -0.17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.13 -0.08 0.18 0.00 0.00 -0.01 -0.02 0.00 -0.01 6 1 0.01 0.00 0.00 0.09 0.00 -0.68 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 0.70 0.00 -0.12 0.00 0.00 0.00 8 1 -0.13 0.07 0.18 0.00 0.00 -0.01 0.02 0.00 0.01 9 8 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.09 0.28 -0.06 0.00 0.00 0.00 -0.16 -0.12 0.16 11 6 -0.07 -0.10 0.07 0.00 0.00 0.00 0.15 0.09 -0.17 12 6 0.00 0.03 0.02 0.00 -0.01 0.00 -0.02 0.00 0.03 13 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.02 0.00 -0.03 14 6 -0.07 0.10 0.07 0.00 0.00 0.00 -0.15 0.09 0.17 15 6 0.09 -0.28 -0.07 0.00 0.00 0.00 0.16 -0.12 -0.16 16 1 -0.08 0.00 -0.30 -0.03 0.04 -0.03 0.04 -0.01 0.21 17 1 -0.07 -0.11 0.01 0.00 0.00 0.00 -0.14 0.11 0.25 18 1 -0.19 -0.26 0.12 0.00 0.01 0.00 0.09 0.45 -0.04 19 1 -0.09 0.00 -0.30 -0.03 -0.04 -0.03 -0.04 -0.01 -0.21 20 1 0.20 -0.02 -0.18 0.04 -0.03 -0.03 0.10 -0.06 -0.08 21 1 -0.07 0.11 0.01 0.00 0.00 0.00 0.14 0.11 -0.25 22 1 -0.19 0.26 0.12 0.00 -0.01 0.00 -0.09 0.45 0.04 23 1 0.20 0.02 -0.18 0.04 0.03 -0.02 -0.10 -0.06 0.08 52 53 54 A A A Frequencies -- 3005.3629 3017.0416 3034.9926 Red. masses -- 1.0555 1.0723 1.0685 Frc consts -- 5.6170 5.7509 5.7987 IR Inten -- 111.5916 20.9271 71.2586 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.00 -0.06 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.52 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 0.00 7 1 0.19 0.00 0.82 0.00 0.00 0.00 -0.01 0.00 -0.05 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 -0.02 0.04 0.02 -0.03 0.04 13 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.02 0.03 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.01 -0.01 0.15 0.05 -0.03 0.21 0.08 -0.05 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.01 -0.01 -0.14 0.05 0.03 0.21 -0.08 -0.05 20 1 -0.01 0.00 -0.01 0.46 0.21 0.46 -0.45 -0.21 -0.45 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 -0.46 0.22 -0.47 -0.44 0.21 -0.45 55 56 57 A A A Frequencies -- 3047.3541 3067.1503 3085.0458 Red. masses -- 1.1147 1.0917 1.0949 Frc consts -- 6.0987 6.0509 6.1396 IR Inten -- 78.2911 6.6652 35.0993 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 -0.01 7 1 0.10 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 -0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.01 0.00 13 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 0.02 -0.01 0.62 0.25 -0.18 0.59 0.24 -0.17 17 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 -0.02 -0.01 -0.62 0.24 0.18 0.60 -0.24 -0.18 20 1 -0.01 -0.01 -0.01 -0.08 -0.05 -0.10 0.14 0.08 0.16 21 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.08 -0.05 0.10 0.14 -0.08 0.16 58 59 60 A A A Frequencies -- 3152.0563 3157.4387 3170.3707 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3678 4.6997 44.0646 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.02 0.03 -0.01 0.01 0.02 -0.02 0.02 0.03 11 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 15 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 0.02 0.02 -0.03 16 1 0.02 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 17 1 0.05 0.51 0.05 0.07 0.63 0.06 -0.05 -0.48 -0.04 18 1 0.24 -0.24 -0.34 0.15 -0.15 -0.21 0.26 -0.25 -0.37 19 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 20 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 21 1 -0.05 0.51 -0.05 0.07 -0.63 0.06 0.05 -0.47 0.04 22 1 -0.24 -0.24 0.34 0.14 0.15 -0.20 -0.26 -0.26 0.37 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3184.5153 3285.0630 3302.0289 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5584 6.9290 7.0754 IR Inten -- 28.1422 0.0127 1.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.05 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 5 1 0.00 0.00 0.00 0.18 -0.42 -0.52 -0.18 0.44 0.54 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 -0.18 -0.43 0.54 -0.17 -0.43 0.52 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.088631778.577701899.18653 X 0.99987 0.00000 -0.01615 Y -0.00001 1.00000 -0.00017 Z 0.01615 0.00017 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91162 1.01471 0.95027 1 imaginary frequencies ignored. Zero-point vibrational energy 507718.0 (Joules/Mol) 121.34750 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.07 176.97 195.17 251.09 291.75 (Kelvin) 352.63 402.18 533.18 730.96 776.23 853.90 856.29 1018.32 1072.39 1121.25 1168.17 1197.56 1204.58 1225.49 1258.57 1326.37 1361.78 1381.21 1384.00 1446.48 1454.44 1466.91 1506.37 1536.44 1572.08 1593.45 1657.63 1695.66 1696.37 1729.05 1729.38 1767.24 1855.27 1874.57 1886.18 1958.04 2006.71 2083.00 2095.82 2122.42 2163.77 2193.88 2236.64 2256.36 2295.26 4324.04 4340.84 4366.67 4384.46 4412.94 4438.69 4535.10 4542.84 4561.45 4581.80 4726.47 4750.88 Zero-point correction= 0.193380 (Hartree/Particle) Thermal correction to Energy= 0.202700 Thermal correction to Enthalpy= 0.203644 Thermal correction to Gibbs Free Energy= 0.158968 Sum of electronic and zero-point Energies= -500.313185 Sum of electronic and thermal Energies= -500.303865 Sum of electronic and thermal Enthalpies= -500.302921 Sum of electronic and thermal Free Energies= -500.347597 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.196 36.701 94.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.515 Vibration 1 0.604 1.950 3.465 Vibration 2 0.610 1.930 3.053 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.108 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.758270D-73 -73.120176 -168.365427 Total V=0 0.673065D+16 15.828057 36.445448 Vib (Bot) 0.160906D-86 -86.793428 -199.849254 Vib (Bot) 1 0.206402D+01 0.314713 0.724654 Vib (Bot) 2 0.166026D+01 0.220177 0.506976 Vib (Bot) 3 0.150074D+01 0.176305 0.405957 Vib (Bot) 4 0.115304D+01 0.061843 0.142399 Vib (Bot) 5 0.982279D+00 -0.007765 -0.017879 Vib (Bot) 6 0.798152D+00 -0.097914 -0.225456 Vib (Bot) 7 0.687967D+00 -0.162433 -0.374015 Vib (Bot) 8 0.491084D+00 -0.308844 -0.711140 Vib (Bot) 9 0.321187D+00 -0.493243 -1.135733 Vib (Bot) 10 0.293803D+00 -0.531943 -1.224845 Vib (Bot) 11 0.253278D+00 -0.596403 -1.373269 Vib (Bot) 12 0.252144D+00 -0.598352 -1.377756 Vib (V=0) 0.142825D+03 2.154805 4.961621 Vib (V=0) 1 0.262372D+01 0.418917 0.964592 Vib (V=0) 2 0.223392D+01 0.349067 0.803757 Vib (V=0) 3 0.208184D+01 0.318447 0.733252 Vib (V=0) 4 0.175678D+01 0.244717 0.563482 Vib (V=0) 5 0.160221D+01 0.204720 0.471386 Vib (V=0) 6 0.144183D+01 0.158915 0.365914 Vib (V=0) 7 0.135047D+01 0.130485 0.300452 Vib (V=0) 8 0.120083D+01 0.079482 0.183013 Vib (V=0) 9 0.109427D+01 0.039126 0.090091 Vib (V=0) 10 0.107993D+01 0.033396 0.076897 Vib (V=0) 11 0.106049D+01 0.025507 0.058732 Vib (V=0) 12 0.105998D+01 0.025297 0.058249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639253D+06 5.805673 13.368056 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040428 -0.000003949 0.000010437 2 8 -0.000009284 -0.000002930 -0.000002844 3 6 -0.000003954 0.000002379 0.000001758 4 6 -0.000033631 -0.000000440 -0.000012977 5 1 -0.000008118 -0.000000304 -0.000007533 6 1 0.000000178 0.000002694 -0.000000590 7 1 0.000002974 -0.000000204 0.000001397 8 1 0.000009764 0.000000061 0.000007487 9 8 0.000006704 0.000004755 0.000001513 10 6 0.000021136 0.000002939 -0.000003538 11 6 -0.000026332 -0.000005777 -0.000006344 12 6 0.000000436 0.000001612 0.000009510 13 6 -0.000000758 0.000001830 -0.000005708 14 6 0.000022985 -0.000006722 0.000007907 15 6 -0.000019639 0.000002700 0.000004904 16 1 0.000002611 -0.000000096 -0.000004213 17 1 0.000006680 -0.000001133 0.000003073 18 1 0.000000608 0.000000892 0.000000939 19 1 -0.000004540 0.000001429 0.000000068 20 1 0.000000029 0.000000409 0.000001423 21 1 -0.000006585 -0.000001269 -0.000005309 22 1 -0.000001118 0.000000556 -0.000000972 23 1 -0.000000573 0.000000568 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040428 RMS 0.000009440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011996 RMS 0.000002556 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03205 0.00086 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01682 0.01855 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04895 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06329 Eigenvalues --- 0.06773 0.07099 0.08788 0.09227 0.11151 Eigenvalues --- 0.11733 0.12331 0.12572 0.15396 0.16267 Eigenvalues --- 0.18246 0.18670 0.23211 0.24159 0.26765 Eigenvalues --- 0.27519 0.29608 0.29935 0.30743 0.32052 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36476 0.38065 0.38243 Eigenvalues --- 0.41087 0.41557 0.43793 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 D35 1 0.56561 0.56477 -0.16929 0.16925 0.14479 D2 D10 D9 R2 D95 1 -0.14466 -0.11801 0.11795 -0.11512 -0.11070 Angle between quadratic step and forces= 68.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025181 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63198 0.00001 0.00000 0.00018 0.00018 2.63216 R2 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R3 2.03485 0.00000 0.00000 0.00004 0.00004 2.03489 R4 4.37008 0.00000 0.00000 -0.00151 -0.00151 4.36856 R5 2.69260 0.00001 0.00000 -0.00005 -0.00005 2.69256 R6 2.07525 0.00000 0.00000 -0.00002 -0.00002 2.07524 R7 2.07683 0.00000 0.00000 0.00001 0.00001 2.07684 R8 2.69249 0.00000 0.00000 0.00006 0.00006 2.69256 R9 2.03493 0.00000 0.00000 -0.00004 -0.00004 2.03489 R10 2.63232 0.00000 0.00000 -0.00016 -0.00016 2.63216 R11 4.36692 0.00000 0.00000 0.00156 0.00156 4.36848 R12 4.43162 0.00000 0.00000 -0.00094 -0.00094 4.43068 R13 4.43175 0.00000 0.00000 -0.00109 -0.00109 4.43066 R14 2.62083 0.00001 0.00000 0.00009 0.00009 2.62092 R15 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R16 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R17 2.86262 0.00000 0.00000 0.00007 0.00007 2.86269 R18 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R19 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R20 2.06897 0.00000 0.00000 -0.00002 -0.00002 2.06895 R21 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07483 R22 2.86276 0.00000 0.00000 -0.00007 -0.00007 2.86269 R23 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 R24 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R25 2.62102 -0.00001 0.00000 -0.00010 -0.00010 2.62092 R26 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R27 2.05508 0.00000 0.00000 0.00001 0.00001 2.05509 A1 1.90230 0.00000 0.00000 -0.00017 -0.00017 1.90214 A2 1.99815 0.00000 0.00000 -0.00018 -0.00018 1.99797 A3 1.86380 0.00000 0.00000 0.00013 0.00013 1.86393 A4 2.21636 0.00000 0.00000 -0.00025 -0.00025 2.21611 A5 1.86413 0.00000 0.00000 0.00034 0.00034 1.86447 A6 1.54362 0.00000 0.00000 0.00049 0.00049 1.54411 A7 1.86597 0.00000 0.00000 0.00000 0.00000 1.86597 A8 1.91686 0.00000 0.00000 0.00004 0.00004 1.91690 A9 1.91807 0.00000 0.00000 0.00005 0.00005 1.91812 A10 1.87365 0.00000 0.00000 -0.00002 -0.00002 1.87364 A11 1.91964 0.00000 0.00000 0.00002 0.00002 1.91966 A12 1.91694 0.00000 0.00000 -0.00004 -0.00004 1.91690 A13 1.91818 0.00000 0.00000 -0.00005 -0.00005 1.91812 A14 2.21584 0.00000 0.00000 0.00026 0.00026 2.21610 A15 1.90198 0.00001 0.00000 0.00016 0.00016 1.90213 A16 1.86483 0.00000 0.00000 -0.00034 -0.00034 1.86448 A17 1.99781 0.00000 0.00000 0.00015 0.00015 1.99797 A18 1.54466 0.00000 0.00000 -0.00053 -0.00053 1.54413 A19 1.86396 0.00000 0.00000 -0.00004 -0.00004 1.86392 A20 1.82225 0.00000 0.00000 0.00040 0.00040 1.82265 A21 1.82242 0.00000 0.00000 0.00024 0.00024 1.82266 A22 1.05811 0.00000 0.00000 0.00028 0.00028 1.05840 A23 1.86602 0.00000 0.00000 -0.00006 -0.00006 1.86597 A24 2.06735 -0.00001 0.00000 -0.00011 -0.00011 2.06724 A25 2.09914 0.00000 0.00000 0.00005 0.00005 2.09919 A26 2.09119 0.00000 0.00000 0.00001 0.00001 2.09121 A27 1.72853 0.00000 0.00000 0.00030 0.00030 1.72883 A28 1.63539 0.00000 0.00000 0.00035 0.00035 1.63574 A29 1.73979 0.00000 0.00000 -0.00001 -0.00001 1.73978 A30 2.09822 0.00000 0.00000 -0.00016 -0.00016 2.09806 A31 2.08021 0.00000 0.00000 -0.00006 -0.00006 2.08015 A32 2.01699 0.00000 0.00000 -0.00006 -0.00006 2.01693 A33 1.96738 0.00000 0.00000 0.00002 0.00002 1.96740 A34 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91049 A35 1.87881 0.00000 0.00000 -0.00006 -0.00006 1.87875 A36 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A37 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A38 1.84450 0.00000 0.00000 0.00004 0.00004 1.84455 A39 1.96743 0.00000 0.00000 -0.00002 -0.00002 1.96740 A40 1.94950 0.00000 0.00000 0.00003 0.00003 1.94953 A41 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A42 1.91052 0.00000 0.00000 -0.00002 -0.00002 1.91049 A43 1.87868 0.00000 0.00000 0.00007 0.00007 1.87875 A44 1.84458 0.00000 0.00000 -0.00004 -0.00004 1.84455 A45 1.63610 0.00000 0.00000 -0.00033 -0.00033 1.63577 A46 1.72916 0.00000 0.00000 -0.00032 -0.00032 1.72884 A47 1.73980 0.00000 0.00000 -0.00003 -0.00003 1.73977 A48 2.09789 0.00000 0.00000 0.00017 0.00017 2.09806 A49 2.01684 0.00000 0.00000 0.00009 0.00009 2.01692 A50 2.08010 0.00000 0.00000 0.00005 0.00005 2.08015 A51 2.06712 0.00001 0.00000 0.00011 0.00011 2.06723 A52 2.09123 0.00000 0.00000 -0.00002 -0.00002 2.09121 A53 2.09924 0.00000 0.00000 -0.00005 -0.00005 2.09919 A54 2.15516 0.00000 0.00000 -0.00024 -0.00024 2.15493 A55 2.15495 0.00000 0.00000 -0.00002 -0.00002 2.15492 D1 -0.09807 0.00000 0.00000 -0.00062 -0.00062 -0.09869 D2 -2.69622 0.00000 0.00000 0.00033 0.00033 -2.69590 D3 1.90975 0.00000 0.00000 -0.00024 -0.00024 1.90952 D4 -2.50992 0.00000 0.00000 -0.00060 -0.00060 -2.51051 D5 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D6 2.00758 0.00000 0.00000 0.00027 0.00027 2.00785 D7 0.00168 -0.00001 0.00000 -0.00166 -0.00166 0.00002 D8 2.51118 0.00000 0.00000 -0.00064 -0.00064 2.51053 D9 -1.76401 0.00000 0.00000 -0.00079 -0.00079 -1.76480 D10 1.76565 0.00000 0.00000 -0.00084 -0.00084 1.76481 D11 -2.00804 0.00000 0.00000 0.00018 0.00018 -2.00786 D12 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D13 -3.01923 0.00000 0.00000 -0.00011 -0.00011 -3.01934 D14 -0.90042 0.00000 0.00000 -0.00014 -0.00014 -0.90056 D15 1.13683 0.00000 0.00000 -0.00013 -0.00013 1.13670 D16 -0.98586 0.00000 0.00000 -0.00007 -0.00007 -0.98594 D17 1.13295 0.00000 0.00000 -0.00011 -0.00011 1.13284 D18 -3.11299 0.00000 0.00000 -0.00010 -0.00010 -3.11308 D19 1.25433 0.00000 0.00000 -0.00009 -0.00009 1.25424 D20 -2.91004 0.00000 0.00000 -0.00013 -0.00013 -2.91017 D21 -0.87279 0.00000 0.00000 -0.00011 -0.00011 -0.87290 D22 2.24085 0.00000 0.00000 0.00054 0.00054 2.24140 D23 -1.92828 0.00000 0.00000 0.00063 0.00063 -1.92765 D24 0.15737 0.00000 0.00000 0.00058 0.00058 0.15795 D25 0.48098 0.00000 0.00000 -0.00023 -0.00023 0.48075 D26 1.57730 0.00000 0.00000 0.00017 0.00017 1.57747 D27 2.59336 0.00000 0.00000 -0.00013 -0.00013 2.59323 D28 -2.59350 0.00000 0.00000 0.00027 0.00027 -2.59323 D29 -1.57727 0.00000 0.00000 -0.00020 -0.00020 -1.57747 D30 -0.48095 0.00000 0.00000 0.00019 0.00019 -0.48075 D31 -0.15763 0.00000 0.00000 -0.00032 -0.00032 -0.15795 D32 -2.24106 0.00000 0.00000 -0.00034 -0.00034 -2.24140 D33 1.92796 0.00000 0.00000 -0.00031 -0.00031 1.92765 D34 0.09875 0.00000 0.00000 -0.00005 -0.00005 0.09870 D35 2.69501 0.00000 0.00000 0.00087 0.00087 2.69588 D36 -1.90981 0.00000 0.00000 0.00029 0.00029 -1.90952 D37 -1.13272 0.00000 0.00000 -0.00011 -0.00011 -1.13283 D38 0.98601 0.00000 0.00000 -0.00006 -0.00006 0.98595 D39 3.11321 0.00000 0.00000 -0.00011 -0.00011 3.11310 D40 2.91030 0.00000 0.00000 -0.00012 -0.00012 2.91018 D41 -1.25415 0.00000 0.00000 -0.00008 -0.00008 -1.25423 D42 0.87305 0.00000 0.00000 -0.00013 -0.00013 0.87292 D43 0.90069 0.00000 0.00000 -0.00011 -0.00011 0.90058 D44 3.01942 0.00000 0.00000 -0.00007 -0.00007 3.01935 D45 -1.13657 0.00000 0.00000 -0.00012 -0.00012 -1.13669 D46 1.27115 0.00000 0.00000 -0.00007 -0.00007 1.27108 D47 -0.45061 0.00000 0.00000 -0.00018 -0.00018 -0.45079 D48 -1.27033 0.00000 0.00000 -0.00072 -0.00072 -1.27105 D49 0.45114 0.00000 0.00000 -0.00033 -0.00033 0.45081 D50 1.13759 0.00000 0.00000 0.00009 0.00009 1.13768 D51 -0.60229 0.00000 0.00000 -0.00047 -0.00047 -0.60277 D52 2.99627 0.00000 0.00000 0.00024 0.00024 2.99651 D53 -1.76290 0.00000 0.00000 0.00033 0.00033 -1.76257 D54 2.78040 0.00000 0.00000 -0.00023 -0.00023 2.78017 D55 0.09578 0.00000 0.00000 0.00048 0.00048 0.09626 D56 -0.00042 0.00000 0.00000 0.00041 0.00041 -0.00001 D57 -2.90162 0.00000 0.00000 0.00023 0.00023 -2.90138 D58 2.90120 0.00000 0.00000 0.00018 0.00018 2.90138 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 -1.22217 0.00000 0.00000 0.00014 0.00014 -1.22203 D61 0.95898 0.00000 0.00000 0.00014 0.00014 0.95912 D62 2.95582 0.00000 0.00000 0.00016 0.00016 2.95598 D63 0.57028 0.00000 0.00000 0.00067 0.00067 0.57095 D64 2.75142 0.00000 0.00000 0.00067 0.00067 2.75210 D65 -1.53492 0.00000 0.00000 0.00069 0.00069 -1.53423 D66 -3.01250 0.00000 0.00000 -0.00002 -0.00002 -3.01252 D67 -0.83136 0.00000 0.00000 -0.00001 -0.00001 -0.83137 D68 1.16549 0.00000 0.00000 0.00000 0.00000 1.16549 D69 0.00075 0.00000 0.00000 -0.00073 -0.00073 0.00002 D70 2.16048 0.00000 0.00000 -0.00076 -0.00076 2.15973 D71 -2.08769 0.00000 0.00000 -0.00079 -0.00079 -2.08848 D72 -2.15895 0.00000 0.00000 -0.00073 -0.00073 -2.15968 D73 0.00078 0.00000 0.00000 -0.00076 -0.00076 0.00002 D74 2.03579 0.00000 0.00000 -0.00079 -0.00079 2.03500 D75 2.08931 0.00000 0.00000 -0.00078 -0.00078 2.08853 D76 -2.03414 0.00000 0.00000 -0.00081 -0.00081 -2.03495 D77 0.00087 0.00000 0.00000 -0.00085 -0.00085 0.00003 D78 -1.77521 0.00000 0.00000 0.00045 0.00045 -1.77476 D79 0.41624 0.00000 0.00000 0.00047 0.00047 0.41671 D80 2.48915 0.00000 0.00000 0.00050 0.00050 2.48965 D81 1.22189 0.00000 0.00000 0.00013 0.00013 1.22202 D82 -0.57166 0.00000 0.00000 0.00068 0.00068 -0.57099 D83 3.01257 0.00000 0.00000 -0.00006 -0.00006 3.01251 D84 -0.95926 0.00000 0.00000 0.00013 0.00013 -0.95913 D85 -2.75281 0.00000 0.00000 0.00068 0.00068 -2.75213 D86 0.83142 0.00000 0.00000 -0.00005 -0.00005 0.83136 D87 -2.95614 0.00000 0.00000 0.00015 0.00015 -2.95599 D88 1.53349 0.00000 0.00000 0.00070 0.00070 1.53419 D89 -1.16546 0.00000 0.00000 -0.00004 -0.00004 -1.16550 D90 -0.41742 0.00000 0.00000 0.00068 0.00068 -0.41675 D91 1.77408 0.00000 0.00000 0.00065 0.00065 1.77472 D92 -2.49039 0.00000 0.00000 0.00070 0.00070 -2.48969 D93 -1.13776 0.00000 0.00000 0.00007 0.00007 -1.13769 D94 1.76230 0.00000 0.00000 0.00025 0.00025 1.76255 D95 0.60327 0.00000 0.00000 -0.00048 -0.00048 0.60279 D96 -2.77985 0.00000 0.00000 -0.00030 -0.00030 -2.78015 D97 -2.99681 0.00000 0.00000 0.00029 0.00029 -2.99652 D98 -0.09675 0.00000 0.00000 0.00047 0.00047 -0.09627 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001032 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-3.481536D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0768 -DE/DX = 0.0 ! ! R4 R(1,11) 2.3125 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4249 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0982 -DE/DX = 0.0 ! ! R7 R(3,7) 1.099 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4248 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,9) 1.393 -DE/DX = 0.0 ! ! R11 R(4,14) 2.3109 -DE/DX = 0.0 ! ! R12 R(7,16) 2.3451 -DE/DX = 0.0 ! ! R13 R(7,19) 2.3452 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3869 -DE/DX = 0.0 ! ! R15 R(10,15) 1.4069 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0875 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5148 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0884 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5577 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0948 -DE/DX = 0.0 ! ! R21 R(12,23) 1.098 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5149 -DE/DX = 0.0 ! ! R23 R(13,19) 1.0948 -DE/DX = 0.0 ! ! R24 R(13,20) 1.0979 -DE/DX = 0.0 ! ! R25 R(14,15) 1.387 -DE/DX = 0.0 ! ! R26 R(14,21) 1.0884 -DE/DX = 0.0 ! ! R27 R(15,22) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.994 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.4856 -DE/DX = 0.0 ! ! A3 A(2,1,11) 106.7879 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.988 -DE/DX = 0.0 ! ! A5 A(4,1,11) 106.8067 -DE/DX = 0.0 ! ! A6 A(5,1,11) 88.4431 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.912 -DE/DX = 0.0 ! ! A8 A(2,3,6) 109.828 -DE/DX = 0.0 ! ! A9 A(2,3,7) 109.8975 -DE/DX = 0.0 ! ! A10 A(2,3,9) 107.3524 -DE/DX = 0.0 ! ! A11 A(6,3,7) 109.987 -DE/DX = 0.0 ! ! A12 A(6,3,9) 109.8328 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.9034 -DE/DX = 0.0 ! ! A14 A(1,4,8) 126.9582 -DE/DX = 0.0 ! ! A15 A(1,4,9) 108.9752 -DE/DX = 0.0 ! ! A16 A(1,4,14) 106.8467 -DE/DX = 0.0 ! ! A17 A(8,4,9) 114.4662 -DE/DX = 0.0 ! ! A18 A(8,4,14) 88.5024 -DE/DX = 0.0 ! ! A19 A(9,4,14) 106.797 -DE/DX = 0.0 ! ! A20 A(3,7,16) 104.4071 -DE/DX = 0.0 ! ! A21 A(3,7,19) 104.4171 -DE/DX = 0.0 ! ! A22 A(16,7,19) 60.6254 -DE/DX = 0.0 ! ! A23 A(3,9,4) 106.9154 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4505 -DE/DX = 0.0 ! ! A25 A(11,10,18) 120.2717 -DE/DX = 0.0 ! ! A26 A(15,10,18) 119.8165 -DE/DX = 0.0 ! ! A27 A(1,11,10) 99.0375 -DE/DX = 0.0 ! ! A28 A(1,11,12) 93.7009 -DE/DX = 0.0 ! ! A29 A(1,11,17) 99.6827 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.2194 -DE/DX = 0.0 ! ! A31 A(10,11,17) 119.1873 -DE/DX = 0.0 ! ! A32 A(12,11,17) 115.5651 -DE/DX = 0.0 ! ! A33 A(11,12,13) 112.7228 -DE/DX = 0.0 ! ! A34 A(11,12,16) 109.4639 -DE/DX = 0.0 ! ! A35 A(11,12,23) 107.6477 -DE/DX = 0.0 ! ! A36 A(13,12,16) 111.6996 -DE/DX = 0.0 ! ! A37 A(13,12,23) 109.3041 -DE/DX = 0.0 ! ! A38 A(16,12,23) 105.6823 -DE/DX = 0.0 ! ! A39 A(12,13,14) 112.7253 -DE/DX = 0.0 ! ! A40 A(12,13,19) 111.6982 -DE/DX = 0.0 ! ! A41 A(12,13,20) 109.3052 -DE/DX = 0.0 ! ! A42 A(14,13,19) 109.4646 -DE/DX = 0.0 ! ! A43 A(14,13,20) 107.6402 -DE/DX = 0.0 ! ! A44 A(19,13,20) 105.6869 -DE/DX = 0.0 ! ! A45 A(4,14,13) 93.7415 -DE/DX = 0.0 ! ! A46 A(4,14,15) 99.0737 -DE/DX = 0.0 ! ! A47 A(4,14,21) 99.6833 -DE/DX = 0.0 ! ! A48 A(13,14,15) 120.2001 -DE/DX = 0.0 ! ! A49 A(13,14,21) 115.5563 -DE/DX = 0.0 ! ! A50 A(15,14,21) 119.1809 -DE/DX = 0.0 ! ! A51 A(10,15,14) 118.4371 -DE/DX = 0.0 ! ! A52 A(10,15,22) 119.8186 -DE/DX = 0.0 ! ! A53 A(14,15,22) 120.2777 -DE/DX = 0.0 ! ! A54 A(7,16,12) 123.4816 -DE/DX = 0.0 ! ! A55 A(7,19,13) 123.4695 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -5.6192 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -154.4822 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 109.4208 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -143.8076 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) -0.0242 -DE/DX = 0.0 ! ! D6 D(2,1,4,14) 115.0257 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0964 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 143.8798 -DE/DX = 0.0 ! ! D9 D(5,1,4,14) -101.0703 -DE/DX = 0.0 ! ! D10 D(11,1,4,8) 101.1645 -DE/DX = 0.0 ! ! D11 D(11,1,4,9) -115.0521 -DE/DX = 0.0 ! ! D12 D(11,1,4,14) -0.0021 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) -172.9892 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -51.5903 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) 65.1356 -DE/DX = 0.0 ! ! D16 D(4,1,11,10) -56.4858 -DE/DX = 0.0 ! ! D17 D(4,1,11,12) 64.9131 -DE/DX = 0.0 ! ! D18 D(4,1,11,17) -178.361 -DE/DX = 0.0 ! ! D19 D(5,1,11,10) 71.868 -DE/DX = 0.0 ! ! D20 D(5,1,11,12) -166.7331 -DE/DX = 0.0 ! ! D21 D(5,1,11,17) -50.0071 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) 128.3915 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -110.4824 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) 9.0165 -DE/DX = 0.0 ! ! D25 D(2,3,7,16) 27.5582 -DE/DX = 0.0 ! ! D26 D(2,3,7,19) 90.3728 -DE/DX = 0.0 ! ! D27 D(6,3,7,16) 148.5888 -DE/DX = 0.0 ! ! D28 D(6,3,7,19) -148.5966 -DE/DX = 0.0 ! ! D29 D(9,3,7,16) -90.3708 -DE/DX = 0.0 ! ! D30 D(9,3,7,19) -27.5562 -DE/DX = 0.0 ! ! D31 D(2,3,9,4) -9.0314 -DE/DX = 0.0 ! ! D32 D(6,3,9,4) -128.4032 -DE/DX = 0.0 ! ! D33 D(7,3,9,4) 110.4638 -DE/DX = 0.0 ! ! D34 D(1,4,9,3) 5.6579 -DE/DX = 0.0 ! ! D35 D(8,4,9,3) 154.4128 -DE/DX = 0.0 ! ! D36 D(14,4,9,3) -109.4242 -DE/DX = 0.0 ! ! D37 D(1,4,14,13) -64.9001 -DE/DX = 0.0 ! ! D38 D(1,4,14,15) 56.4943 -DE/DX = 0.0 ! ! D39 D(1,4,14,21) 178.3738 -DE/DX = 0.0 ! ! D40 D(8,4,14,13) 166.7479 -DE/DX = 0.0 ! ! D41 D(8,4,14,15) -71.8576 -DE/DX = 0.0 ! ! D42 D(8,4,14,21) 50.0218 -DE/DX = 0.0 ! ! D43 D(9,4,14,13) 51.6055 -DE/DX = 0.0 ! ! D44 D(9,4,14,15) 172.9999 -DE/DX = 0.0 ! ! D45 D(9,4,14,21) -65.1206 -DE/DX = 0.0 ! ! D46 D(3,7,16,12) 72.8314 -DE/DX = 0.0 ! ! D47 D(19,7,16,12) -25.8182 -DE/DX = 0.0 ! ! D48 D(3,7,19,13) -72.7845 -DE/DX = 0.0 ! ! D49 D(16,7,19,13) 25.8482 -DE/DX = 0.0 ! ! D50 D(15,10,11,1) 65.1791 -DE/DX = 0.0 ! ! D51 D(15,10,11,12) -34.509 -DE/DX = 0.0 ! ! D52 D(15,10,11,17) 171.6734 -DE/DX = 0.0 ! ! D53 D(18,10,11,1) -101.0067 -DE/DX = 0.0 ! ! D54 D(18,10,11,12) 159.3053 -DE/DX = 0.0 ! ! D55 D(18,10,11,17) 5.4876 -DE/DX = 0.0 ! ! D56 D(11,10,15,14) -0.024 -DE/DX = 0.0 ! ! D57 D(11,10,15,22) -166.2505 -DE/DX = 0.0 ! ! D58 D(18,10,15,14) 166.2264 -DE/DX = 0.0 ! ! D59 D(18,10,15,22) -0.0002 -DE/DX = 0.0 ! ! D60 D(1,11,12,13) -70.0249 -DE/DX = 0.0 ! ! D61 D(1,11,12,16) 54.9453 -DE/DX = 0.0 ! ! D62 D(1,11,12,23) 169.3561 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 32.6747 -DE/DX = 0.0 ! ! D64 D(10,11,12,16) 157.6449 -DE/DX = 0.0 ! ! D65 D(10,11,12,23) -87.9443 -DE/DX = 0.0 ! ! D66 D(17,11,12,13) -172.6034 -DE/DX = 0.0 ! ! D67 D(17,11,12,16) -47.6333 -DE/DX = 0.0 ! ! D68 D(17,11,12,23) 66.7776 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 0.0429 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 123.7866 -DE/DX = 0.0 ! ! D71 D(11,12,13,20) -119.6158 -DE/DX = 0.0 ! ! D72 D(16,12,13,14) -123.699 -DE/DX = 0.0 ! ! D73 D(16,12,13,19) 0.0447 -DE/DX = 0.0 ! ! D74 D(16,12,13,20) 116.6424 -DE/DX = 0.0 ! ! D75 D(23,12,13,14) 119.7087 -DE/DX = 0.0 ! ! D76 D(23,12,13,19) -116.5476 -DE/DX = 0.0 ! ! D77 D(23,12,13,20) 0.0501 -DE/DX = 0.0 ! ! D78 D(11,12,16,7) -101.712 -DE/DX = 0.0 ! ! D79 D(13,12,16,7) 23.849 -DE/DX = 0.0 ! ! D80 D(23,12,16,7) 142.6178 -DE/DX = 0.0 ! ! D81 D(12,13,14,4) 70.0091 -DE/DX = 0.0 ! ! D82 D(12,13,14,15) -32.754 -DE/DX = 0.0 ! ! D83 D(12,13,14,21) 172.6073 -DE/DX = 0.0 ! ! D84 D(19,13,14,4) -54.9615 -DE/DX = 0.0 ! ! D85 D(19,13,14,15) -157.7246 -DE/DX = 0.0 ! ! D86 D(19,13,14,21) 47.6366 -DE/DX = 0.0 ! ! D87 D(20,13,14,4) -169.3741 -DE/DX = 0.0 ! ! D88 D(20,13,14,15) 87.8628 -DE/DX = 0.0 ! ! D89 D(20,13,14,21) -66.7759 -DE/DX = 0.0 ! ! D90 D(12,13,19,7) -23.9166 -DE/DX = 0.0 ! ! D91 D(14,13,19,7) 101.6471 -DE/DX = 0.0 ! ! D92 D(20,13,19,7) -142.6886 -DE/DX = 0.0 ! ! D93 D(4,14,15,10) -65.1887 -DE/DX = 0.0 ! ! D94 D(4,14,15,22) 100.9726 -DE/DX = 0.0 ! ! D95 D(13,14,15,10) 34.5648 -DE/DX = 0.0 ! ! D96 D(13,14,15,22) -159.2739 -DE/DX = 0.0 ! ! D97 D(21,14,15,10) -171.7044 -DE/DX = 0.0 ! ! D98 D(21,14,15,22) -5.5431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d,p)|C9H12O2|HRC115|2 9-Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,-0.7386662391,-0.6944886131 ,-0.9985372545|O,-1.8203595652,-1.1483949578,-0.2477013963|C,-2.428907 5877,-0.0009290522,0.3381563647|C,-0.7387498899,0.6951973994,-0.997552 2101|H,-0.4567952153,-1.3417477642,-1.8116154946|H,-3.5062971764,-0.00 11847259,0.1254943151|H,-2.2603728064,-0.0015720484,1.4241693755|H,-0. 4582040117,1.3432205385,-1.810534437|O,-1.8210760382,1.1475324758,-0.2 463505879|C,2.1183187109,-0.7022554847,-0.6572599362|C,1.1747610655,-1 .3638191649,0.1144122111|C,0.7272254568,-0.7794958003,1.4384199556|C,0 .7266450951,0.7781971324,1.4391848335|C,1.1727671806,1.3642422807,0.11 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 15:25:45 2018.