Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023278/Gau-8965.inp" -scrdir="/home/scan-user-1/run/10023278/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8966. 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: ES64L-G09RevD.01 24-Apr-2013 24-Nov-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3101328.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.36144 -0.00005 0.35891 C 0.6282 0.70064 -0.99611 C 0.62814 -0.70022 -0.99637 H 3.40326 -0.00008 0.01157 H 2.21893 -0.00012 1.44718 H 0.36776 1.41696 -1.75195 H 0.36797 -1.41623 -1.7526 O 1.69716 -1.16498 -0.19882 O 1.69731 1.16509 -0.19857 C -0.70312 -0.77116 1.43408 C -0.70301 0.76981 1.43482 C -1.094 1.35484 0.1017 C -2.02335 0.70368 -0.7022 C -2.02353 -0.70264 -0.70285 C -1.09433 -1.35481 0.10042 H 0.28833 -1.16124 1.74044 H -1.42164 1.14127 2.19506 H -0.93442 2.4287 0.00932 H -2.61791 1.24919 -1.42808 H -2.61825 -1.24733 -1.42921 H -0.9352 -2.42866 0.00708 H 0.28842 1.15944 1.74179 H -1.42163 -1.14328 2.1941 Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H16 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H5 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.1446 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1444 calculate D2E/DX2 analytically ! ! R12 R(5,16) 2.2719 calculate D2E/DX2 analytically ! ! R13 R(5,22) 2.2712 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5074 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(10,23) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5074 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(11,22) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3907 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4063 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.0854 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3907 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0853 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 115.8982 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.2055 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.205 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 108.7431 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 108.7394 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6734 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 131.8501 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2067 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 107.765 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 111.2126 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 87.8245 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 102.6215 calculate D2E/DX2 analytically ! ! A13 A(2,3,7) 131.8489 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2032 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 107.7697 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 111.2094 calculate D2E/DX2 analytically ! ! A17 A(7,3,15) 87.8241 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 102.6327 calculate D2E/DX2 analytically ! ! A19 A(1,5,16) 103.7895 calculate D2E/DX2 analytically ! ! A20 A(1,5,22) 103.8247 calculate D2E/DX2 analytically ! ! A21 A(16,5,22) 61.4367 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4031 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4021 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 112.8066 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 110.5898 calculate D2E/DX2 analytically ! ! A26 A(11,10,23) 109.5682 calculate D2E/DX2 analytically ! ! A27 A(15,10,16) 109.8986 calculate D2E/DX2 analytically ! ! A28 A(15,10,23) 107.9355 calculate D2E/DX2 analytically ! ! A29 A(16,10,23) 105.7651 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 112.8089 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 109.5661 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 110.5887 calculate D2E/DX2 analytically ! ! A33 A(12,11,17) 107.9308 calculate D2E/DX2 analytically ! ! A34 A(12,11,22) 109.904 calculate D2E/DX2 analytically ! ! A35 A(17,11,22) 105.765 calculate D2E/DX2 analytically ! ! A36 A(2,12,11) 97.24 calculate D2E/DX2 analytically ! ! A37 A(2,12,13) 95.6191 calculate D2E/DX2 analytically ! ! A38 A(2,12,18) 98.0264 calculate D2E/DX2 analytically ! ! A39 A(11,12,13) 120.1875 calculate D2E/DX2 analytically ! ! A40 A(11,12,18) 114.8026 calculate D2E/DX2 analytically ! ! A41 A(13,12,18) 120.6873 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 117.943 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 121.1541 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 120.1482 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 117.9438 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 120.1482 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 121.1536 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 97.2303 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 95.6312 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 98.0316 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1893 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 114.8014 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 120.6835 calculate D2E/DX2 analytically ! ! A54 A(5,16,10) 122.9888 calculate D2E/DX2 analytically ! ! A55 A(5,22,11) 123.0119 calculate D2E/DX2 analytically ! ! D1 D(4,1,5,16) -148.2451 calculate D2E/DX2 analytically ! ! D2 D(4,1,5,22) 148.2813 calculate D2E/DX2 analytically ! ! D3 D(8,1,5,16) -26.1378 calculate D2E/DX2 analytically ! ! D4 D(8,1,5,22) -89.6114 calculate D2E/DX2 analytically ! ! D5 D(9,1,5,16) 89.6511 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,22) 26.1776 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) -119.4732 calculate D2E/DX2 analytically ! ! D8 D(5,1,8,3) 113.8617 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.2531 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) 119.4783 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,2) -113.8594 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.2579 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,7) 0.0253 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,8) 145.7392 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,15) -103.4788 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,7) -145.7059 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0081 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) 110.7901 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,7) 103.5259 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) -110.7602 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) 0.0218 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -2.0642 calculate D2E/DX2 analytically ! ! D23 D(6,2,9,1) -155.3259 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) 112.0845 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) 63.1712 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) -58.2831 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) 179.5922 calculate D2E/DX2 analytically ! ! D28 D(6,2,12,11) -163.2836 calculate D2E/DX2 analytically ! ! D29 D(6,2,12,13) 75.262 calculate D2E/DX2 analytically ! ! D30 D(6,2,12,18) -46.8627 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) -52.0267 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) -173.481 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) 64.3943 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.0514 calculate D2E/DX2 analytically ! ! D35 D(7,3,8,1) 155.3004 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) -112.1067 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) -63.2126 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) 58.2442 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) -179.6312 calculate D2E/DX2 analytically ! ! D40 D(7,3,15,10) 163.2425 calculate D2E/DX2 analytically ! ! D41 D(7,3,15,14) -75.3007 calculate D2E/DX2 analytically ! ! D42 D(7,3,15,21) 46.8239 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) 51.9884 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) 173.4452 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) -64.4302 calculate D2E/DX2 analytically ! ! D46 D(1,5,16,10) -69.3187 calculate D2E/DX2 analytically ! ! D47 D(22,5,16,10) 29.1073 calculate D2E/DX2 analytically ! ! D48 D(1,5,22,11) 69.241 calculate D2E/DX2 analytically ! ! D49 D(16,5,22,11) -29.1263 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0058 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 120.254 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,22) -123.5446 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,12) 123.5251 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,17) -116.2151 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,22) -0.0137 calculate D2E/DX2 analytically ! ! D56 D(23,10,11,12) -120.2715 calculate D2E/DX2 analytically ! ! D57 D(23,10,11,17) -0.0117 calculate D2E/DX2 analytically ! ! D58 D(23,10,11,22) 116.1897 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,3) 67.2358 calculate D2E/DX2 analytically ! ! D60 D(11,10,15,14) -33.6142 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,21) 169.5793 calculate D2E/DX2 analytically ! ! D62 D(16,10,15,3) -56.677 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,14) -157.527 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,21) 45.6665 calculate D2E/DX2 analytically ! ! D65 D(23,10,15,3) -171.5661 calculate D2E/DX2 analytically ! ! D66 D(23,10,15,14) 87.5839 calculate D2E/DX2 analytically ! ! D67 D(23,10,15,21) -69.2226 calculate D2E/DX2 analytically ! ! D68 D(11,10,16,5) -26.523 calculate D2E/DX2 analytically ! ! D69 D(15,10,16,5) 98.6708 calculate D2E/DX2 analytically ! ! D70 D(23,10,16,5) -145.0665 calculate D2E/DX2 analytically ! ! D71 D(10,11,12,2) -67.2183 calculate D2E/DX2 analytically ! ! D72 D(10,11,12,13) 33.6229 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,18) -169.5612 calculate D2E/DX2 analytically ! ! D74 D(17,11,12,2) 171.588 calculate D2E/DX2 analytically ! ! D75 D(17,11,12,13) -87.5708 calculate D2E/DX2 analytically ! ! D76 D(17,11,12,18) 69.2451 calculate D2E/DX2 analytically ! ! D77 D(22,11,12,2) 56.6987 calculate D2E/DX2 analytically ! ! D78 D(22,11,12,13) 157.5399 calculate D2E/DX2 analytically ! ! D79 D(22,11,12,18) -45.6442 calculate D2E/DX2 analytically ! ! D80 D(10,11,22,5) 26.5618 calculate D2E/DX2 analytically ! ! D81 D(12,11,22,5) -98.638 calculate D2E/DX2 analytically ! ! D82 D(17,11,22,5) 145.1021 calculate D2E/DX2 analytically ! ! D83 D(2,12,13,14) 66.4645 calculate D2E/DX2 analytically ! ! D84 D(2,12,13,19) -103.5972 calculate D2E/DX2 analytically ! ! D85 D(11,12,13,14) -35.2911 calculate D2E/DX2 analytically ! ! D86 D(11,12,13,19) 154.6473 calculate D2E/DX2 analytically ! ! D87 D(18,12,13,14) 169.2639 calculate D2E/DX2 analytically ! ! D88 D(18,12,13,19) -0.7977 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,15) -0.0013 calculate D2E/DX2 analytically ! ! D90 D(12,13,14,20) -170.1677 calculate D2E/DX2 analytically ! ! D91 D(19,13,14,15) 170.1642 calculate D2E/DX2 analytically ! ! D92 D(19,13,14,20) -0.0021 calculate D2E/DX2 analytically ! ! D93 D(13,14,15,3) -66.4613 calculate D2E/DX2 analytically ! ! D94 D(13,14,15,10) 35.2906 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,21) -169.2736 calculate D2E/DX2 analytically ! ! D96 D(20,14,15,3) 103.6012 calculate D2E/DX2 analytically ! ! D97 D(20,14,15,10) -154.6469 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,21) 0.7889 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361439 -0.000054 0.358905 2 6 0 0.628199 0.700640 -0.996110 3 6 0 0.628144 -0.700224 -0.996369 4 1 0 3.403260 -0.000083 0.011570 5 1 0 2.218934 -0.000118 1.447181 6 1 0 0.367758 1.416959 -1.751947 7 1 0 0.367974 -1.416230 -1.752604 8 8 0 1.697155 -1.164979 -0.198817 9 8 0 1.697312 1.165087 -0.198572 10 6 0 -0.703116 -0.771155 1.434082 11 6 0 -0.703010 0.769807 1.434819 12 6 0 -1.094003 1.354840 0.101698 13 6 0 -2.023353 0.703675 -0.702195 14 6 0 -2.023533 -0.702638 -0.702848 15 6 0 -1.094332 -1.354806 0.100417 16 1 0 0.288334 -1.161237 1.740444 17 1 0 -1.421641 1.141269 2.195064 18 1 0 -0.934420 2.428699 0.009317 19 1 0 -2.617906 1.249193 -1.428075 20 1 0 -2.618252 -1.247328 -1.429211 21 1 0 -0.935197 -2.428656 0.007082 22 1 0 0.288422 1.159437 1.741791 23 1 0 -1.421627 -1.143280 2.194102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308930 0.000000 3 C 2.308965 1.400864 0.000000 4 H 1.098195 3.034369 3.034371 0.000000 5 H 1.097567 2.998528 2.998616 1.861077 0.000000 6 H 3.230849 1.073421 2.262999 3.785799 3.958457 7 H 3.230778 2.262993 1.073426 3.785597 3.958541 8 O 1.452370 2.293224 1.412399 2.076545 2.082898 9 O 1.452377 1.412367 2.293248 2.076545 2.082857 10 C 3.337978 3.137581 2.772071 4.413662 3.022093 11 C 3.337832 2.772421 3.137457 4.413595 3.021704 12 C 3.720480 2.144561 2.897383 4.697799 3.823845 13 C 4.565914 2.667794 3.014616 5.518411 4.807509 14 C 4.566062 3.014444 2.667874 5.518520 4.807773 15 C 3.720823 2.897299 2.144374 4.698032 3.824485 16 H 2.748592 3.327284 2.796095 3.747005 2.271875 17 H 4.357269 3.818323 4.216392 5.417564 3.887915 18 H 4.108983 2.537489 3.639117 4.971363 4.232050 19 H 5.435788 3.320347 3.810963 6.315672 5.763931 20 H 5.436026 3.810722 3.320506 6.315859 5.764333 21 H 4.109708 3.639106 2.537405 4.971941 4.233229 22 H 2.748489 2.796792 3.327352 3.747048 2.271176 23 H 4.357350 4.216548 3.817979 5.417553 3.888238 6 7 8 9 10 6 H 0.000000 7 H 2.833189 0.000000 8 O 3.293313 2.060122 0.000000 9 O 2.060128 3.293228 2.330066 0.000000 10 C 4.010660 3.423204 2.929634 3.489505 0.000000 11 C 3.423569 4.010665 3.488976 2.930146 1.540962 12 C 2.361483 3.640692 3.772315 2.813824 2.539270 13 C 2.707058 3.363897 4.193738 3.782841 2.912358 14 C 3.363268 2.707491 3.783031 4.193731 2.512900 15 C 3.640280 2.361313 2.813890 3.772603 1.507435 16 H 4.341681 3.503248 2.396982 3.340177 1.108600 17 H 4.342447 5.032654 4.558106 3.931657 2.180077 18 H 2.412745 4.425390 4.459039 2.926764 3.510345 19 H 3.007861 4.015629 5.095003 4.487745 3.992514 20 H 4.014827 3.008431 4.488139 5.094930 3.477490 21 H 4.425001 2.412417 2.927209 4.459528 2.199432 22 H 3.504114 4.341795 3.339670 2.397918 2.192035 23 H 5.032696 4.342080 3.931073 4.558643 1.110120 11 12 13 14 15 11 C 0.000000 12 C 1.507432 0.000000 13 C 2.512868 1.390666 0.000000 14 C 2.912301 2.396776 1.406313 0.000000 15 C 2.539240 2.709646 2.396792 1.390673 0.000000 16 H 2.192054 3.305599 3.845553 3.394807 2.153816 17 H 1.110129 2.129587 2.991263 3.487142 3.274915 18 H 2.199438 1.089575 2.160494 3.390961 3.787979 19 H 3.477470 2.161862 1.085350 2.165382 3.382067 20 H 3.992450 3.382055 2.165380 1.085348 2.161862 21 H 3.510343 3.788009 3.390967 2.160466 1.089582 22 H 1.108594 2.153877 3.394862 3.845610 3.305682 23 H 2.180097 3.275072 3.487385 2.991450 2.129644 16 17 18 19 20 16 H 0.000000 17 H 2.903830 0.000000 18 H 4.168881 2.583089 0.000000 19 H 4.929089 3.817045 2.508277 0.000000 20 H 4.301438 4.502515 4.291600 2.496521 0.000000 21 H 2.471421 4.215241 4.857356 4.291592 2.508216 22 H 2.320674 1.769209 2.471403 4.301494 4.929151 23 H 1.769207 2.284549 4.215411 4.502797 3.817216 21 22 23 21 H 0.000000 22 H 4.169037 0.000000 23 H 2.582995 2.903680 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361439 -0.000054 0.358905 2 6 0 0.628199 0.700640 -0.996110 3 6 0 0.628144 -0.700224 -0.996369 4 1 0 3.403260 -0.000083 0.011570 5 1 0 2.218934 -0.000118 1.447181 6 1 0 0.367758 1.416959 -1.751947 7 1 0 0.367974 -1.416230 -1.752604 8 8 0 1.697155 -1.164979 -0.198817 9 8 0 1.697312 1.165087 -0.198572 10 6 0 -0.703116 -0.771155 1.434082 11 6 0 -0.703010 0.769807 1.434819 12 6 0 -1.094003 1.354840 0.101698 13 6 0 -2.023353 0.703675 -0.702195 14 6 0 -2.023533 -0.702638 -0.702848 15 6 0 -1.094332 -1.354806 0.100417 16 1 0 0.288334 -1.161237 1.740444 17 1 0 -1.421641 1.141269 2.195064 18 1 0 -0.934420 2.428699 0.009317 19 1 0 -2.617906 1.249193 -1.428075 20 1 0 -2.618252 -1.247328 -1.429211 21 1 0 -0.935197 -2.428656 0.007082 22 1 0 0.288422 1.159437 1.741791 23 1 0 -1.421627 -1.143280 2.194102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000437 1.0978343 1.0232030 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4950221969 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481853052 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-01 2.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-02 4.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17043 -10.29326 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44294 -0.43499 -0.40647 -0.39956 Alpha occ. eigenvalues -- -0.38838 -0.38588 -0.37218 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31364 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12100 0.12598 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16446 0.16839 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22874 0.23538 0.24294 0.25298 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43749 Alpha virt. eigenvalues -- 0.47155 0.47593 0.49324 0.51333 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63679 0.64623 0.67782 Alpha virt. eigenvalues -- 0.68828 0.70862 0.72263 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81614 0.83405 Alpha virt. eigenvalues -- 0.85085 0.85166 0.85700 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89393 0.89601 0.91398 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01485 1.02675 Alpha virt. eigenvalues -- 1.03800 1.09770 1.09869 1.12962 1.18745 Alpha virt. eigenvalues -- 1.18866 1.22329 1.23678 1.28180 1.29237 Alpha virt. eigenvalues -- 1.37843 1.37959 1.42830 1.44444 1.45106 Alpha virt. eigenvalues -- 1.48260 1.50279 1.51875 1.53108 1.62207 Alpha virt. eigenvalues -- 1.64709 1.66560 1.71384 1.73664 1.77201 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85593 1.86281 1.89942 Alpha virt. eigenvalues -- 1.91560 1.93142 1.96923 1.98780 1.99395 Alpha virt. eigenvalues -- 2.00531 2.02756 2.03243 2.05750 2.10422 Alpha virt. eigenvalues -- 2.12861 2.15875 2.16383 2.21801 2.24010 Alpha virt. eigenvalues -- 2.25826 2.27018 2.30439 2.31426 2.32074 Alpha virt. eigenvalues -- 2.38545 2.40985 2.41151 2.44510 2.45768 Alpha virt. eigenvalues -- 2.48412 2.52547 2.54761 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69856 2.70414 2.73702 Alpha virt. eigenvalues -- 2.75655 2.83401 2.84922 2.85994 2.94540 Alpha virt. eigenvalues -- 3.11854 3.14241 4.01457 4.14541 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27631 4.37382 4.41239 4.46798 Alpha virt. eigenvalues -- 4.51207 4.67794 4.94099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680539 -0.052118 -0.052129 0.364821 0.357240 0.005572 2 C -0.052118 4.956491 0.452976 0.003054 0.005195 0.382440 3 C -0.052129 0.452976 4.956555 0.003052 0.005198 -0.039912 4 H 0.364821 0.003054 0.003052 0.610405 -0.062046 0.000111 5 H 0.357240 0.005195 0.005198 -0.062046 0.641439 -0.000368 6 H 0.005572 0.382440 -0.039912 0.000111 -0.000368 0.551251 7 H 0.005571 -0.039908 0.382451 0.000111 -0.000368 -0.001042 8 O 0.246431 -0.032241 0.209147 -0.037532 -0.047717 0.002416 9 O 0.246431 0.209155 -0.032242 -0.037534 -0.047721 -0.037950 10 C -0.000417 -0.018640 -0.009662 0.000097 0.000558 0.000292 11 C -0.000418 -0.009643 -0.018634 0.000098 0.000555 0.001368 12 C 0.000315 0.159121 -0.011949 -0.000132 0.000908 -0.031327 13 C -0.000147 -0.034459 -0.033000 0.000013 -0.000070 -0.006345 14 C -0.000148 -0.033010 -0.034461 0.000013 -0.000070 0.002522 15 C 0.000316 -0.011953 0.159133 -0.000132 0.000907 0.001796 16 H -0.000781 0.001400 -0.012470 0.000316 -0.001634 -0.000069 17 H -0.000022 0.002674 0.000377 -0.000002 0.000046 -0.000098 18 H -0.000094 -0.014277 0.001869 0.000001 0.000011 -0.001370 19 H 0.000000 0.001181 -0.000002 0.000000 0.000000 0.000554 20 H 0.000000 -0.000002 0.001182 0.000000 0.000000 0.000003 21 H -0.000094 0.001870 -0.014280 0.000001 0.000011 -0.000049 22 H -0.000779 -0.012452 0.001399 0.000316 -0.001633 0.000686 23 H -0.000022 0.000377 0.002675 -0.000002 0.000046 0.000006 7 8 9 10 11 12 1 C 0.005571 0.246431 0.246431 -0.000417 -0.000418 0.000315 2 C -0.039908 -0.032241 0.209155 -0.018640 -0.009643 0.159121 3 C 0.382451 0.209147 -0.032242 -0.009662 -0.018634 -0.011949 4 H 0.000111 -0.037532 -0.037534 0.000097 0.000098 -0.000132 5 H -0.000368 -0.047717 -0.047721 0.000558 0.000555 0.000908 6 H -0.001042 0.002416 -0.037950 0.000292 0.001368 -0.031327 7 H 0.551265 -0.037955 0.002414 0.001367 0.000292 0.001796 8 O -0.037955 8.238503 -0.040234 -0.007193 0.001089 -0.000633 9 O 0.002414 -0.040234 8.238501 0.001086 -0.007166 -0.021086 10 C 0.001367 -0.007193 0.001086 5.061530 0.339181 -0.035364 11 C 0.000292 0.001089 -0.007166 0.339181 5.061466 0.375303 12 C 0.001796 -0.000633 -0.021086 -0.035364 0.375303 5.029740 13 C 0.002520 0.000993 0.001072 -0.030720 -0.021558 0.511381 14 C -0.006348 0.001072 0.000993 -0.021555 -0.030721 -0.044498 15 C -0.031340 -0.021070 -0.000630 0.375295 -0.035371 -0.023857 16 H 0.000688 0.016380 -0.000046 0.352019 -0.030474 0.001752 17 H 0.000006 -0.000035 0.000097 -0.032922 0.372528 -0.038351 18 H -0.000049 -0.000023 0.001401 0.005444 -0.050000 0.363142 19 H 0.000003 0.000002 -0.000032 -0.000188 0.005456 -0.053715 20 H 0.000552 -0.000032 0.000002 0.005456 -0.000188 0.006255 21 H -0.001371 0.001398 -0.000023 -0.050001 0.005444 0.000206 22 H -0.000069 -0.000047 0.016353 -0.030483 0.352022 -0.034006 23 H -0.000098 0.000098 -0.000035 0.372519 -0.032919 0.002049 13 14 15 16 17 18 1 C -0.000147 -0.000148 0.000316 -0.000781 -0.000022 -0.000094 2 C -0.034459 -0.033010 -0.011953 0.001400 0.002674 -0.014277 3 C -0.033000 -0.034461 0.159133 -0.012470 0.000377 0.001869 4 H 0.000013 0.000013 -0.000132 0.000316 -0.000002 0.000001 5 H -0.000070 -0.000070 0.000907 -0.001634 0.000046 0.000011 6 H -0.006345 0.002522 0.001796 -0.000069 -0.000098 -0.001370 7 H 0.002520 -0.006348 -0.031340 0.000688 0.000006 -0.000049 8 O 0.000993 0.001072 -0.021070 0.016380 -0.000035 -0.000023 9 O 0.001072 0.000993 -0.000630 -0.000046 0.000097 0.001401 10 C -0.030720 -0.021555 0.375295 0.352019 -0.032922 0.005444 11 C -0.021558 -0.030721 -0.035371 -0.030474 0.372528 -0.050000 12 C 0.511381 -0.044498 -0.023857 0.001752 -0.038351 0.363142 13 C 4.926683 0.551169 -0.044480 0.000943 -0.006113 -0.041430 14 C 0.551169 4.926703 0.511376 0.003917 0.002114 0.007152 15 C -0.044480 0.511376 5.029762 -0.034015 0.002049 0.000206 16 H 0.000943 0.003917 -0.034015 0.608676 0.004663 -0.000175 17 H -0.006113 0.002114 0.002049 0.004663 0.604321 -0.000810 18 H -0.041430 0.007152 0.000206 -0.000175 -0.000810 0.610276 19 H 0.368703 -0.050676 0.006255 0.000016 -0.000043 -0.007465 20 H -0.050674 0.368707 -0.053715 -0.000192 0.000006 -0.000136 21 H 0.007152 -0.041430 0.363139 -0.000700 -0.000125 -0.000004 22 H 0.003918 0.000943 0.001753 -0.014023 -0.040775 -0.000703 23 H 0.002112 -0.006107 -0.038343 -0.040773 -0.013178 -0.000125 19 20 21 22 23 1 C 0.000000 0.000000 -0.000094 -0.000779 -0.000022 2 C 0.001181 -0.000002 0.001870 -0.012452 0.000377 3 C -0.000002 0.001182 -0.014280 0.001399 0.002675 4 H 0.000000 0.000000 0.000001 0.000316 -0.000002 5 H 0.000000 0.000000 0.000011 -0.001633 0.000046 6 H 0.000554 0.000003 -0.000049 0.000686 0.000006 7 H 0.000003 0.000552 -0.001371 -0.000069 -0.000098 8 O 0.000002 -0.000032 0.001398 -0.000047 0.000098 9 O -0.000032 0.000002 -0.000023 0.016353 -0.000035 10 C -0.000188 0.005456 -0.050001 -0.030483 0.372519 11 C 0.005456 -0.000188 0.005444 0.352022 -0.032919 12 C -0.053715 0.006255 0.000206 -0.034006 0.002049 13 C 0.368703 -0.050674 0.007152 0.003918 0.002112 14 C -0.050676 0.368707 -0.041430 0.000943 -0.006107 15 C 0.006255 -0.053715 0.363139 0.001753 -0.038343 16 H 0.000016 -0.000192 -0.000700 -0.014023 -0.040773 17 H -0.000043 0.000006 -0.000125 -0.040775 -0.013178 18 H -0.007465 -0.000136 -0.000004 -0.000703 -0.000125 19 H 0.622247 -0.007451 -0.000136 -0.000192 0.000006 20 H -0.007451 0.622247 -0.007466 0.000016 -0.000043 21 H -0.000136 -0.007466 0.610295 -0.000175 -0.000812 22 H -0.000192 0.000016 -0.000175 0.608728 0.004662 23 H 0.000006 -0.000043 -0.000812 0.004662 0.604328 Mulliken charges: 1 1 C 0.199932 2 C 0.082769 3 C 0.082725 4 H 0.154971 5 H 0.149511 6 H 0.169514 7 H 0.169511 8 O -0.492818 9 O -0.492808 10 C -0.277701 11 C -0.277709 12 C -0.157049 13 C -0.107663 14 C -0.107657 15 C -0.157079 16 H 0.144582 17 H 0.143593 18 H 0.127160 19 H 0.115476 20 H 0.115474 21 H 0.127149 22 H 0.144541 23 H 0.143579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504414 2 C 0.252283 3 C 0.252236 8 O -0.492818 9 O -0.492808 10 C 0.010460 11 C 0.010424 12 C -0.029889 13 C 0.007813 14 C 0.007817 15 C -0.029930 APT charges: 1 1 C -0.539917 2 C -0.365114 3 C -0.365269 4 H 0.630517 5 H 0.320083 6 H 0.517945 7 H 0.517985 8 O -0.345496 9 O -0.345477 10 C -0.861162 11 C -0.861237 12 C -0.592898 13 C -0.484298 14 C -0.484334 15 C -0.592994 16 H 0.334887 17 H 0.546149 18 H 0.460197 19 H 0.584547 20 H 0.584557 21 H 0.460254 22 H 0.334916 23 H 0.546159 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410682 2 C 0.152831 3 C 0.152716 8 O -0.345496 9 O -0.345477 10 C 0.019884 11 C 0.019828 12 C -0.132701 13 C 0.100249 14 C 0.100223 15 C -0.132739 Electronic spatial extent (au): = 1390.8286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3107 Y= 0.0001 Z= -0.2101 Tot= 0.3751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8577 YY= -66.1585 ZZ= -61.7284 XY= -0.0008 XZ= 2.6009 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2762 YY= -1.5770 ZZ= 2.8531 XY= -0.0008 XZ= 2.6009 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8830 YYY= 0.0041 ZZZ= -2.9486 XYY= -5.2691 XXY= -0.0014 XXZ= 1.4946 XZZ= 3.9426 YZZ= -0.0013 YYZ= -5.0904 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5901 YYYY= -454.7205 ZZZZ= -407.1438 XXXY= -0.0085 XXXZ= 19.5255 YYYX= -0.0014 YYYZ= -0.0002 ZZZX= -0.3683 ZZZY= 0.0056 XXYY= -253.5474 XXZZ= -216.4260 YYZZ= -137.9508 XXYZ= -0.0058 YYXZ= 3.5037 ZZXY= 0.0023 N-N= 6.604950221969D+02 E-N=-2.486044073820D+03 KE= 4.958094799124D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.519 0.001 175.145 1.191 0.020 128.426 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 -0.021049212 0.000007973 -0.021551738 2 6 0.001348082 0.021218078 0.022383497 3 6 0.001342700 -0.021230745 0.022355732 4 1 0.000678147 -0.000000804 0.008315466 5 1 0.007446510 -0.000006203 -0.001851201 6 1 0.003599427 -0.005361180 -0.009566456 7 1 0.003601080 0.005367440 -0.009564826 8 8 0.007541078 0.017451941 -0.001531497 9 8 0.007544502 -0.017450223 -0.001531798 10 6 0.000902341 -0.008994344 0.012531413 11 6 0.000895271 0.008975533 0.012541245 12 6 0.019796075 -0.001103524 -0.007036975 13 6 -0.018764462 -0.018662774 0.000426235 14 6 -0.018763395 0.018666930 0.000438620 15 6 0.019797489 0.001098427 -0.007019757 16 1 -0.008488879 0.000247172 -0.003080615 17 1 0.004648011 -0.001708441 -0.004547058 18 1 -0.004470032 0.000260874 0.000202590 19 1 0.000353120 0.000823020 -0.002240866 20 1 0.000352206 -0.000821114 -0.002241419 21 1 -0.004466153 -0.000255709 0.000202662 22 1 -0.008484080 -0.000235927 -0.003086513 23 1 0.004640177 0.001713599 -0.004546741 ------------------------------------------------------------------- Cartesian Forces: Max 0.022383497 RMS 0.010075425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015317102 RMS 0.003644930 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 --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02292 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04732 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08245 0.08439 0.08849 0.09480 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18888 0.23094 0.23915 0.25539 Eigenvalues --- 0.26082 0.27579 0.28273 0.29851 0.30387 Eigenvalues --- 0.31019 0.32081 0.33256 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36145 0.38803 0.38927 Eigenvalues --- 0.40716 0.40996 0.43345 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.55204 -0.55203 0.18651 -0.18642 -0.13888 D23 R5 D19 D15 D97 1 0.13880 0.13840 0.11770 -0.11769 0.11477 RFO step: Lambda0=4.427596566D-03 Lambda=-1.42283444D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03192207 RMS(Int)= 0.00050430 Iteration 2 RMS(Cart)= 0.00052619 RMS(Int)= 0.00021436 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07529 -0.00199 0.00000 0.00038 0.00038 2.07567 R2 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07268 R3 2.74458 -0.01322 0.00000 -0.03747 -0.03752 2.70706 R4 2.74459 -0.01322 0.00000 -0.03748 -0.03753 2.70706 R5 2.64725 0.00405 0.00000 -0.01758 -0.01703 2.63022 R6 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 R7 2.66899 -0.00857 0.00000 -0.02610 -0.02629 2.64269 R8 4.05263 0.00080 0.00000 0.17502 0.17519 4.22782 R9 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R10 2.66905 -0.00857 0.00000 -0.02612 -0.02632 2.64273 R11 4.05228 0.00081 0.00000 0.17519 0.17536 4.22764 R12 4.29322 0.00202 0.00000 0.05758 0.05764 4.35086 R13 4.29190 0.00202 0.00000 0.05764 0.05770 4.34960 R14 2.91200 0.00338 0.00000 0.02077 0.02069 2.93269 R15 2.84864 0.00304 0.00000 0.00833 0.00846 2.85710 R16 2.09495 -0.00749 0.00000 -0.01619 -0.01604 2.07891 R17 2.09782 -0.00669 0.00000 -0.01455 -0.01455 2.08327 R18 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R19 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08328 R20 2.09494 -0.00748 0.00000 -0.01618 -0.01603 2.07891 R21 2.62798 0.01531 0.00000 -0.00359 -0.00384 2.62414 R22 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R23 2.65755 -0.01365 0.00000 -0.00165 -0.00217 2.65538 R24 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R25 2.62799 0.01532 0.00000 -0.00359 -0.00384 2.62415 R26 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R27 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 A1 2.02280 -0.00536 0.00000 -0.05673 -0.05654 1.96627 A2 1.88854 0.00115 0.00000 0.01768 0.01732 1.90586 A3 1.88853 0.00115 0.00000 0.01769 0.01733 1.90586 A4 1.89793 -0.00031 0.00000 0.00780 0.00756 1.90549 A5 1.89786 -0.00031 0.00000 0.00781 0.00758 1.90544 A6 1.86180 0.00452 0.00000 0.01073 0.01080 1.87260 A7 2.30122 -0.00511 0.00000 -0.03763 -0.03742 2.26380 A8 1.90602 -0.00242 0.00000 -0.00155 -0.00170 1.90432 A9 1.88085 -0.00063 0.00000 -0.00867 -0.00862 1.87224 A10 1.94103 0.00391 0.00000 0.03387 0.03377 1.97480 A11 1.53283 0.00303 0.00000 0.00503 0.00436 1.53719 A12 1.79108 0.00538 0.00000 0.01995 0.01979 1.81087 A13 2.30120 -0.00511 0.00000 -0.03761 -0.03740 2.26380 A14 1.90596 -0.00242 0.00000 -0.00154 -0.00169 1.90426 A15 1.88094 -0.00063 0.00000 -0.00869 -0.00864 1.87230 A16 1.94097 0.00391 0.00000 0.03388 0.03378 1.97475 A17 1.53282 0.00303 0.00000 0.00501 0.00435 1.53717 A18 1.79128 0.00538 0.00000 0.01993 0.01977 1.81105 A19 1.81147 -0.00010 0.00000 -0.00094 -0.00095 1.81051 A20 1.81208 -0.00010 0.00000 -0.00100 -0.00102 1.81106 A21 1.07227 -0.00008 0.00000 -0.00571 -0.00590 1.06637 A22 1.87454 0.00012 0.00000 -0.00452 -0.00452 1.87002 A23 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A24 1.96885 -0.00116 0.00000 -0.00095 -0.00131 1.96754 A25 1.93016 0.00093 0.00000 0.00724 0.00705 1.93721 A26 1.91233 0.00039 0.00000 -0.00332 -0.00303 1.90929 A27 1.91809 -0.00015 0.00000 0.00342 0.00381 1.92190 A28 1.88383 0.00038 0.00000 -0.00511 -0.00515 1.87868 A29 1.84595 -0.00035 0.00000 -0.00169 -0.00182 1.84413 A30 1.96889 -0.00115 0.00000 -0.00094 -0.00131 1.96758 A31 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A32 1.93014 0.00093 0.00000 0.00724 0.00706 1.93719 A33 1.88375 0.00038 0.00000 -0.00510 -0.00514 1.87861 A34 1.91819 -0.00015 0.00000 0.00340 0.00379 1.92197 A35 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A36 1.69716 -0.00309 0.00000 -0.03396 -0.03403 1.66313 A37 1.66887 0.00669 0.00000 0.03134 0.03112 1.69998 A38 1.71088 0.00004 0.00000 0.00502 0.00553 1.71641 A39 2.09767 -0.00051 0.00000 0.00061 0.00111 2.09878 A40 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A41 2.10639 -0.00134 0.00000 -0.01238 -0.01280 2.09359 A42 2.05849 -0.00022 0.00000 0.00587 0.00564 2.06414 A43 2.11454 -0.00009 0.00000 -0.00847 -0.00856 2.10598 A44 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A45 2.05851 -0.00022 0.00000 0.00588 0.00565 2.06415 A46 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A47 2.11453 -0.00009 0.00000 -0.00848 -0.00856 2.10597 A48 1.69699 -0.00309 0.00000 -0.03397 -0.03403 1.66295 A49 1.66908 0.00669 0.00000 0.03130 0.03107 1.70015 A50 1.71097 0.00004 0.00000 0.00501 0.00551 1.71648 A51 2.09770 -0.00051 0.00000 0.00062 0.00112 2.09882 A52 2.00366 0.00024 0.00000 0.01006 0.01001 2.01367 A53 2.10632 -0.00134 0.00000 -0.01237 -0.01279 2.09354 A54 2.14656 -0.00066 0.00000 0.00470 0.00484 2.15140 A55 2.14696 -0.00067 0.00000 0.00469 0.00483 2.15179 D1 -2.58737 -0.00006 0.00000 -0.00315 -0.00325 -2.59061 D2 2.58800 0.00006 0.00000 0.00309 0.00319 2.59119 D3 -0.45619 -0.00257 0.00000 -0.01375 -0.01390 -0.47009 D4 -1.56401 -0.00246 0.00000 -0.00751 -0.00746 -1.57147 D5 1.56471 0.00246 0.00000 0.00743 0.00738 1.57209 D6 0.45688 0.00257 0.00000 0.01367 0.01382 0.47070 D7 -2.08520 -0.00575 0.00000 -0.05534 -0.05566 -2.14086 D8 1.98726 0.00038 0.00000 -0.00159 -0.00168 1.98558 D9 -0.05678 -0.00152 0.00000 -0.02047 -0.02051 -0.07728 D10 2.08529 0.00575 0.00000 0.05533 0.05565 2.14094 D11 -1.98722 -0.00038 0.00000 0.00159 0.00168 -1.98554 D12 0.05686 0.00152 0.00000 0.02046 0.02050 0.07736 D13 0.00044 0.00000 0.00000 -0.00008 -0.00008 0.00036 D14 2.54363 -0.00577 0.00000 0.00372 0.00366 2.54729 D15 -1.80605 -0.00099 0.00000 0.02182 0.02151 -1.78454 D16 -2.54305 0.00577 0.00000 -0.00381 -0.00375 -2.54680 D17 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D18 1.93365 0.00478 0.00000 0.01809 0.01784 1.95149 D19 1.80687 0.00098 0.00000 -0.02194 -0.02163 1.78523 D20 -1.93313 -0.00478 0.00000 -0.01814 -0.01789 -1.95102 D21 0.00038 0.00000 0.00000 -0.00004 -0.00004 0.00034 D22 -0.03603 -0.00082 0.00000 -0.01264 -0.01255 -0.04858 D23 -2.71095 0.00651 0.00000 0.00821 0.00846 -2.70249 D24 1.95624 0.00009 0.00000 -0.01346 -0.01343 1.94281 D25 1.10255 0.00276 0.00000 0.01808 0.01768 1.12023 D26 -1.01723 0.00249 0.00000 0.01745 0.01720 -1.00003 D27 3.13448 0.00234 0.00000 0.02202 0.02171 -3.12700 D28 -2.84984 -0.00168 0.00000 -0.02271 -0.02291 -2.87275 D29 1.31357 -0.00195 0.00000 -0.02333 -0.02340 1.29017 D30 -0.81791 -0.00210 0.00000 -0.01876 -0.01889 -0.83679 D31 -0.90804 0.00326 0.00000 0.01410 0.01401 -0.89403 D32 -3.02782 0.00299 0.00000 0.01347 0.01353 -3.01429 D33 1.12389 0.00283 0.00000 0.01805 0.01804 1.14193 D34 0.03580 0.00082 0.00000 0.01266 0.01257 0.04838 D35 2.71050 -0.00651 0.00000 -0.00814 -0.00839 2.70212 D36 -1.95663 -0.00008 0.00000 0.01352 0.01349 -1.94315 D37 -1.10327 -0.00276 0.00000 -0.01802 -0.01762 -1.12089 D38 1.01655 -0.00248 0.00000 -0.01740 -0.01715 0.99940 D39 -3.13516 -0.00233 0.00000 -0.02197 -0.02166 3.12637 D40 2.84912 0.00168 0.00000 0.02276 0.02297 2.87209 D41 -1.31424 0.00196 0.00000 0.02338 0.02344 -1.29080 D42 0.81723 0.00211 0.00000 0.01881 0.01893 0.83616 D43 0.90737 -0.00326 0.00000 -0.01405 -0.01396 0.89341 D44 3.02719 -0.00299 0.00000 -0.01343 -0.01349 3.01370 D45 -1.12452 -0.00283 0.00000 -0.01800 -0.01800 -1.14252 D46 -1.20984 -0.00071 0.00000 -0.02202 -0.02211 -1.23195 D47 0.50802 -0.00079 0.00000 -0.02365 -0.02378 0.48424 D48 1.20848 0.00071 0.00000 0.02214 0.02224 1.23073 D49 -0.50835 0.00079 0.00000 0.02367 0.02380 -0.48455 D50 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D51 2.09883 -0.00001 0.00000 -0.00939 -0.00944 2.08939 D52 -2.15626 0.00034 0.00000 -0.00922 -0.00937 -2.16563 D53 2.15592 -0.00034 0.00000 0.00922 0.00937 2.16529 D54 -2.02834 -0.00035 0.00000 -0.00016 -0.00006 -2.02839 D55 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D56 -2.09913 0.00001 0.00000 0.00940 0.00945 -2.08968 D57 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D58 2.02789 0.00035 0.00000 0.00019 0.00009 2.02798 D59 1.17349 0.00265 0.00000 0.02738 0.02695 1.20044 D60 -0.58668 -0.00323 0.00000 0.01120 0.01101 -0.57566 D61 2.95972 0.00120 0.00000 0.01833 0.01818 2.97790 D62 -0.98920 0.00238 0.00000 0.01608 0.01582 -0.97338 D63 -2.74936 -0.00349 0.00000 -0.00010 -0.00011 -2.74948 D64 0.79703 0.00093 0.00000 0.00703 0.00705 0.80408 D65 -2.99439 0.00267 0.00000 0.01910 0.01882 -2.97557 D66 1.52863 -0.00320 0.00000 0.00292 0.00288 1.53151 D67 -1.20816 0.00122 0.00000 0.01005 0.01005 -1.19811 D68 -0.46291 0.00052 0.00000 0.01899 0.01924 -0.44367 D69 1.72213 -0.00041 0.00000 0.02534 0.02536 1.74749 D70 -2.53189 -0.00023 0.00000 0.02011 0.02021 -2.51168 D71 -1.17318 -0.00265 0.00000 -0.02743 -0.02700 -1.20018 D72 0.58683 0.00323 0.00000 -0.01118 -0.01100 0.57583 D73 -2.95940 -0.00120 0.00000 -0.01839 -0.01824 -2.97765 D74 2.99478 -0.00267 0.00000 -0.01917 -0.01889 2.97588 D75 -1.52840 0.00320 0.00000 -0.00293 -0.00289 -1.53129 D76 1.20855 -0.00123 0.00000 -0.01014 -0.01014 1.19842 D77 0.98958 -0.00238 0.00000 -0.01613 -0.01588 0.97370 D78 2.74959 0.00349 0.00000 0.00011 0.00012 2.74971 D79 -0.79664 -0.00094 0.00000 -0.00710 -0.00712 -0.80376 D80 0.46359 -0.00052 0.00000 -0.01903 -0.01929 0.44430 D81 -1.72156 0.00041 0.00000 -0.02538 -0.02540 -1.74696 D82 2.53251 0.00023 0.00000 -0.02016 -0.02025 2.51226 D83 1.16002 -0.00334 0.00000 -0.01118 -0.01149 1.14854 D84 -1.80811 -0.00098 0.00000 0.02036 0.02022 -1.78789 D85 -0.61595 -0.00369 0.00000 0.00942 0.00924 -0.60671 D86 2.69910 -0.00134 0.00000 0.04097 0.04095 2.74005 D87 2.95421 0.00061 0.00000 0.01163 0.01134 2.96555 D88 -0.01392 0.00297 0.00000 0.04318 0.04305 0.02913 D89 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D90 -2.96999 0.00234 0.00000 0.03189 0.03216 -2.93783 D91 2.96993 -0.00234 0.00000 -0.03187 -0.03214 2.93779 D92 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D93 -1.15997 0.00334 0.00000 0.01121 0.01151 -1.14846 D94 0.61594 0.00369 0.00000 -0.00943 -0.00925 0.60669 D95 -2.95438 -0.00061 0.00000 -0.01156 -0.01126 -2.96565 D96 1.80818 0.00098 0.00000 -0.02035 -0.02020 1.78798 D97 -2.69910 0.00134 0.00000 -0.04099 -0.04097 -2.74007 D98 0.01377 -0.00297 0.00000 -0.04311 -0.04298 -0.02921 Item Value Threshold Converged? Maximum Force 0.015317 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121695 0.001800 NO RMS Displacement 0.031925 0.001200 NO Predicted change in Energy=-4.925391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384235 -0.000061 0.350175 2 6 0 0.689449 0.696149 -1.003244 3 6 0 0.689402 -0.695702 -1.003531 4 1 0 3.445370 -0.000088 0.066499 5 1 0 2.237430 -0.000168 1.437122 6 1 0 0.418951 1.383354 -1.784983 7 1 0 0.419136 -1.382565 -1.785655 8 8 0 1.746619 -1.153647 -0.210877 9 8 0 1.746764 1.153761 -0.210562 10 6 0 -0.709947 -0.776630 1.435450 11 6 0 -0.709831 0.775282 1.436176 12 6 0 -1.134997 1.360221 0.108409 13 6 0 -2.072436 0.703084 -0.677522 14 6 0 -2.072624 -0.702082 -0.678156 15 6 0 -1.135352 -1.360203 0.107163 16 1 0 0.275786 -1.170974 1.723676 17 1 0 -1.412689 1.141026 2.202698 18 1 0 -0.998818 2.436056 0.007277 19 1 0 -2.656582 1.247334 -1.415545 20 1 0 -2.656934 -1.245504 -1.416657 21 1 0 -0.999582 -2.436001 0.005065 22 1 0 0.275900 1.169192 1.724996 23 1 0 -1.412708 -1.143014 2.201750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277883 0.000000 3 C 2.277914 1.391851 0.000000 4 H 1.098399 3.037136 3.037137 0.000000 5 H 1.096817 2.972623 2.972700 1.826945 0.000000 6 H 3.214821 1.075424 2.237472 3.808032 3.950059 7 H 3.214763 2.237473 1.075427 3.807862 3.950128 8 O 1.432513 2.273147 1.398471 2.072050 2.070582 9 O 1.432515 1.398453 2.273176 2.072050 2.070548 10 C 3.369695 3.174054 2.813069 4.443389 3.047938 11 C 3.369540 2.813364 3.173927 4.443299 3.047568 12 C 3.780716 2.237268 2.965074 4.778280 3.871615 13 C 4.627363 2.781034 3.112978 5.611969 4.851930 14 C 4.627514 3.112841 2.781132 5.612091 4.852180 15 C 3.781076 2.965044 2.237170 4.778554 3.872228 16 H 2.775446 3.330669 2.799039 3.763439 2.302378 17 H 4.376134 3.859399 4.251148 5.428280 3.900230 18 H 4.182976 2.626533 3.698611 5.068443 4.295689 19 H 5.484851 3.416097 3.891112 6.402057 5.800459 20 H 5.485089 3.890913 3.416273 6.402259 5.800837 21 H 4.183673 3.698632 2.626514 5.069028 4.296780 22 H 2.775313 2.799658 3.330717 3.763425 2.301711 23 H 4.376236 4.251302 3.859116 5.428305 3.900546 6 7 8 9 10 6 H 0.000000 7 H 2.765919 0.000000 8 O 3.267551 2.072328 0.000000 9 O 2.072343 3.267486 2.307408 0.000000 10 C 4.038704 3.466627 2.981149 3.531458 0.000000 11 C 3.466954 4.038696 3.530962 2.981585 1.551912 12 C 2.449536 3.677728 3.837341 2.906702 2.551047 13 C 2.810025 3.433048 4.272047 3.873945 2.917291 14 C 3.432499 2.810423 3.874129 4.272063 2.515905 15 C 3.677387 2.449427 2.906814 3.837650 1.511911 16 H 4.342324 3.518625 2.430255 3.362952 1.100114 17 H 4.394910 5.062712 4.590435 3.975692 2.181724 18 H 2.516038 4.450513 4.524487 3.038084 3.527673 19 H 3.100627 4.063667 5.157917 4.566201 4.001748 20 H 4.062957 3.101153 4.566576 5.157877 3.484984 21 H 4.450166 2.515783 3.038533 4.524965 2.209843 22 H 3.519416 4.342425 3.362469 2.431062 2.200445 23 H 5.062761 4.394591 3.975201 4.590935 1.102418 11 12 13 14 15 11 C 0.000000 12 C 1.511914 0.000000 13 C 2.515874 1.388636 0.000000 14 C 2.917226 2.398108 1.405166 0.000000 15 C 2.551008 2.720425 2.398127 1.388642 0.000000 16 H 2.200457 3.317582 3.846036 3.391709 2.154120 17 H 1.102422 2.123960 2.987094 3.483085 3.274802 18 H 2.209849 1.089125 2.150534 3.386855 3.800026 19 H 3.484965 2.156479 1.087249 2.164479 3.381128 20 H 4.001680 3.381113 2.164476 1.087249 2.156477 21 H 3.527659 3.800043 3.386857 2.150508 1.089128 22 H 1.100113 2.154177 3.391760 3.846086 3.317659 23 H 2.181742 3.274964 3.483322 2.987268 2.124004 16 17 18 19 20 16 H 0.000000 17 H 2.902715 0.000000 18 H 4.193007 2.582298 0.000000 19 H 4.929676 3.827565 2.487100 0.000000 20 H 4.297452 4.510366 4.281451 2.492838 0.000000 21 H 2.486057 4.218456 4.872058 4.281441 2.487045 22 H 2.340167 1.755085 2.486043 4.297506 4.929732 23 H 1.755092 2.284040 4.218621 4.510633 3.827724 21 22 23 21 H 0.000000 22 H 4.193142 0.000000 23 H 2.582230 2.902584 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373465 -0.000068 0.383877 2 6 0 0.698363 0.696126 -0.993837 3 6 0 0.698311 -0.695725 -0.994097 4 1 0 3.438578 -0.000107 0.115522 5 1 0 2.211013 -0.000153 1.468596 6 1 0 0.439162 1.383317 -1.779406 7 1 0 0.439339 -1.382601 -1.780022 8 8 0 1.743992 -1.153661 -0.186282 9 8 0 1.744148 1.153747 -0.186010 10 6 0 -0.736040 -0.776596 1.424467 11 6 0 -0.735924 0.775316 1.425164 12 6 0 -1.141908 1.360232 0.091397 13 6 0 -2.067929 0.703085 -0.707949 14 6 0 -2.068117 -0.702081 -0.708558 15 6 0 -1.142263 -1.360193 0.090199 16 1 0 0.245435 -1.170941 1.726875 17 1 0 -1.449752 1.141079 2.181472 18 1 0 -1.004279 2.436064 -0.007783 19 1 0 -2.641375 1.247324 -1.454323 20 1 0 -2.641728 -1.245514 -1.455391 21 1 0 -1.005043 -2.435994 -0.009911 22 1 0 0.245546 1.169226 1.728152 23 1 0 -1.449772 -1.142961 2.180567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063525 1.0592395 0.9899791 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3034328828 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000008 0.006239 0.000002 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486811147 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.007251108 0.000004215 -0.007834993 2 6 -0.000817377 0.009553664 0.009128501 3 6 -0.000814380 -0.009557346 0.009112246 4 1 0.000426447 -0.000000202 0.003741498 5 1 0.003954060 -0.000005288 0.000134694 6 1 0.001639859 -0.002789226 -0.004255809 7 1 0.001637063 0.002792730 -0.004254597 8 8 0.004064721 0.005747048 -0.001401195 9 8 0.004064506 -0.005747523 -0.001401073 10 6 -0.000201531 -0.002881570 0.004852737 11 6 -0.000204290 0.002874376 0.004857739 12 6 0.008641387 -0.000590551 -0.003674951 13 6 -0.008261029 -0.006042877 0.001196426 14 6 -0.008260533 0.006043285 0.001198927 15 6 0.008638624 0.000587429 -0.003665082 16 1 -0.003327118 -0.000536398 -0.001793139 17 1 0.001507140 -0.000581122 -0.001408504 18 1 -0.002390641 0.000227557 0.000482425 19 1 0.000581819 0.000240667 -0.001145475 20 1 0.000581406 -0.000239954 -0.001145411 21 1 -0.002387144 -0.000225685 0.000482339 22 1 -0.003325252 0.000543151 -0.001798129 23 1 0.001503372 0.000583619 -0.001409172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009557346 RMS 0.004102227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005753809 RMS 0.001409207 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 --- -0.04204 0.00052 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04731 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08242 0.08400 0.08866 0.09430 0.11209 Eigenvalues --- 0.11790 0.12181 0.12729 0.15491 0.16236 Eigenvalues --- 0.16921 0.18901 0.23091 0.23912 0.25534 Eigenvalues --- 0.26074 0.27577 0.28269 0.29837 0.30386 Eigenvalues --- 0.31002 0.32080 0.33289 0.33983 0.35163 Eigenvalues --- 0.35184 0.36041 0.36146 0.38803 0.38925 Eigenvalues --- 0.40712 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55575 0.55575 -0.18272 0.18264 0.14316 D23 R5 D15 D19 D97 1 -0.14310 -0.13456 0.11442 -0.11442 -0.11013 RFO step: Lambda0=7.656110794D-04 Lambda=-3.69187875D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753475 RMS(Int)= 0.00035380 Iteration 2 RMS(Cart)= 0.00034760 RMS(Int)= 0.00016669 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07567 -0.00055 0.00000 0.00031 0.00031 2.07599 R2 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R3 2.70706 -0.00402 0.00000 -0.01495 -0.01506 2.69200 R4 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R5 2.63022 0.00241 0.00000 -0.00818 -0.00776 2.62245 R6 2.03226 0.00090 0.00000 0.00292 0.00292 2.03517 R7 2.64269 -0.00220 0.00000 -0.01144 -0.01144 2.63126 R8 4.22782 0.00084 0.00000 0.12817 0.12830 4.35613 R9 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R10 2.64273 -0.00220 0.00000 -0.01148 -0.01147 2.63125 R11 4.22764 0.00084 0.00000 0.12856 0.12869 4.35633 R12 4.35086 0.00153 0.00000 0.07359 0.07359 4.42446 R13 4.34960 0.00153 0.00000 0.07393 0.07392 4.42353 R14 2.93269 0.00133 0.00000 0.01206 0.01198 2.94467 R15 2.85710 0.00125 0.00000 0.00508 0.00513 2.86222 R16 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R17 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R18 2.85710 0.00125 0.00000 0.00509 0.00514 2.86224 R19 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R20 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R21 2.62414 0.00575 0.00000 -0.00474 -0.00487 2.61927 R22 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R23 2.65538 -0.00454 0.00000 0.00384 0.00357 2.65895 R24 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R25 2.62415 0.00575 0.00000 -0.00476 -0.00489 2.61927 R26 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R27 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 A1 1.96627 -0.00221 0.00000 -0.04332 -0.04329 1.92298 A2 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A3 1.90586 0.00048 0.00000 0.01019 0.01011 1.91598 A4 1.90549 -0.00011 0.00000 0.01087 0.01092 1.91641 A5 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91639 A6 1.87260 0.00166 0.00000 0.00328 0.00294 1.87554 A7 2.26380 -0.00235 0.00000 -0.03656 -0.03638 2.22741 A8 1.90432 -0.00096 0.00000 -0.00065 -0.00089 1.90342 A9 1.87224 -0.00033 0.00000 -0.00649 -0.00647 1.86577 A10 1.97480 0.00161 0.00000 0.02144 0.02095 1.99575 A11 1.53719 0.00144 0.00000 0.00842 0.00792 1.54511 A12 1.81087 0.00234 0.00000 0.03141 0.03133 1.84221 A13 2.26380 -0.00235 0.00000 -0.03652 -0.03634 2.22746 A14 1.90426 -0.00096 0.00000 -0.00061 -0.00085 1.90341 A15 1.87230 -0.00033 0.00000 -0.00657 -0.00655 1.86575 A16 1.97475 0.00161 0.00000 0.02148 0.02100 1.99575 A17 1.53717 0.00144 0.00000 0.00833 0.00783 1.54500 A18 1.81105 0.00234 0.00000 0.03134 0.03126 1.84232 A19 1.81051 -0.00015 0.00000 -0.00259 -0.00258 1.80793 A20 1.81106 -0.00015 0.00000 -0.00279 -0.00278 1.80828 A21 1.06637 -0.00019 0.00000 -0.00779 -0.00787 1.05851 A22 1.87002 0.00008 0.00000 -0.00301 -0.00317 1.86685 A23 1.87000 0.00008 0.00000 -0.00300 -0.00315 1.86685 A24 1.96754 -0.00039 0.00000 -0.00012 -0.00030 1.96723 A25 1.93721 0.00030 0.00000 0.01025 0.01012 1.94732 A26 1.90929 0.00015 0.00000 -0.00235 -0.00218 1.90711 A27 1.92190 -0.00001 0.00000 -0.00736 -0.00711 1.91479 A28 1.87868 0.00009 0.00000 -0.00036 -0.00039 1.87828 A29 1.84413 -0.00013 0.00000 -0.00039 -0.00046 1.84368 A30 1.96758 -0.00039 0.00000 -0.00013 -0.00031 1.96727 A31 1.90926 0.00015 0.00000 -0.00233 -0.00217 1.90710 A32 1.93719 0.00030 0.00000 0.01026 0.01012 1.94732 A33 1.87861 0.00009 0.00000 -0.00033 -0.00037 1.87824 A34 1.92197 -0.00001 0.00000 -0.00740 -0.00716 1.91482 A35 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A36 1.66313 -0.00130 0.00000 -0.02533 -0.02529 1.63784 A37 1.69998 0.00292 0.00000 0.02269 0.02256 1.72254 A38 1.71641 0.00018 0.00000 0.01636 0.01659 1.73300 A39 2.09878 -0.00030 0.00000 0.00092 0.00116 2.09994 A40 2.01368 0.00020 0.00000 0.00481 0.00491 2.01860 A41 2.09359 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A42 2.06414 -0.00015 0.00000 0.00345 0.00333 2.06746 A43 2.10598 -0.00008 0.00000 -0.00658 -0.00681 2.09917 A44 2.09462 0.00001 0.00000 -0.00354 -0.00381 2.09081 A45 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06750 A46 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A47 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A48 1.66295 -0.00130 0.00000 -0.02533 -0.02529 1.63766 A49 1.70015 0.00292 0.00000 0.02257 0.02244 1.72258 A50 1.71648 0.00018 0.00000 0.01632 0.01654 1.73303 A51 2.09882 -0.00030 0.00000 0.00093 0.00116 2.09999 A52 2.01367 0.00020 0.00000 0.00484 0.00494 2.01861 A53 2.09354 -0.00069 0.00000 -0.01166 -0.01209 2.08145 A54 2.15140 0.00000 0.00000 0.00511 0.00494 2.15634 A55 2.15179 0.00000 0.00000 0.00501 0.00483 2.15662 D1 -2.59061 -0.00012 0.00000 -0.00456 -0.00459 -2.59520 D2 2.59119 0.00012 0.00000 0.00435 0.00439 2.59558 D3 -0.47009 -0.00106 0.00000 -0.01272 -0.01276 -0.48285 D4 -1.57147 -0.00082 0.00000 -0.00381 -0.00378 -1.57525 D5 1.57209 0.00081 0.00000 0.00357 0.00355 1.57563 D6 0.47070 0.00106 0.00000 0.01248 0.01252 0.48323 D7 -2.14086 -0.00278 0.00000 -0.06260 -0.06266 -2.20352 D8 1.98558 -0.00028 0.00000 -0.02247 -0.02249 1.96309 D9 -0.07728 -0.00102 0.00000 -0.04313 -0.04330 -0.12059 D10 2.14094 0.00278 0.00000 0.06258 0.06265 2.20358 D11 -1.98554 0.00028 0.00000 0.02248 0.02250 -1.96304 D12 0.07736 0.00102 0.00000 0.04312 0.04329 0.12065 D13 0.00036 0.00000 0.00000 -0.00029 -0.00029 0.00007 D14 2.54729 -0.00262 0.00000 -0.02042 -0.02028 2.52701 D15 -1.78454 -0.00053 0.00000 0.01236 0.01232 -1.77222 D16 -2.54680 0.00262 0.00000 0.02011 0.01997 -2.52683 D17 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D18 1.95149 0.00209 0.00000 0.03276 0.03258 1.98407 D19 1.78523 0.00053 0.00000 -0.01276 -0.01272 1.77251 D20 -1.95102 -0.00209 0.00000 -0.03289 -0.03272 -1.98374 D21 0.00034 0.00000 0.00000 -0.00012 -0.00012 0.00022 D22 -0.04858 -0.00057 0.00000 -0.02687 -0.02689 -0.07547 D23 -2.70249 0.00289 0.00000 0.01010 0.01062 -2.69187 D24 1.94281 -0.00021 0.00000 -0.01919 -0.01911 1.92370 D25 1.12023 0.00101 0.00000 0.01177 0.01154 1.13177 D26 -1.00003 0.00104 0.00000 0.01186 0.01172 -0.98832 D27 -3.12700 0.00097 0.00000 0.01428 0.01395 -3.11305 D28 -2.87275 -0.00103 0.00000 -0.02566 -0.02580 -2.89855 D29 1.29017 -0.00100 0.00000 -0.02557 -0.02562 1.26455 D30 -0.83679 -0.00107 0.00000 -0.02315 -0.02339 -0.86019 D31 -0.89403 0.00115 0.00000 0.00076 0.00075 -0.89327 D32 -3.01429 0.00118 0.00000 0.00085 0.00093 -3.01336 D33 1.14193 0.00111 0.00000 0.00327 0.00316 1.14509 D34 0.04838 0.00057 0.00000 0.02690 0.02692 0.07530 D35 2.70212 -0.00289 0.00000 -0.00986 -0.01037 2.69174 D36 -1.94315 0.00021 0.00000 0.01932 0.01924 -1.92390 D37 -1.12089 -0.00101 0.00000 -0.01156 -0.01133 -1.13222 D38 0.99940 -0.00104 0.00000 -0.01166 -0.01152 0.98788 D39 3.12637 -0.00097 0.00000 -0.01408 -0.01375 3.11262 D40 2.87209 0.00103 0.00000 0.02587 0.02602 2.89810 D41 -1.29080 0.00100 0.00000 0.02577 0.02582 -1.26498 D42 0.83616 0.00107 0.00000 0.02335 0.02359 0.85975 D43 0.89341 -0.00115 0.00000 -0.00057 -0.00055 0.89286 D44 3.01370 -0.00118 0.00000 -0.00067 -0.00075 3.01295 D45 -1.14252 -0.00111 0.00000 -0.00308 -0.00298 -1.14549 D46 -1.23195 -0.00047 0.00000 -0.02823 -0.02822 -1.26018 D47 0.48424 -0.00060 0.00000 -0.03139 -0.03138 0.45286 D48 1.23073 0.00048 0.00000 0.02864 0.02864 1.25937 D49 -0.48455 0.00060 0.00000 0.03147 0.03146 -0.45309 D50 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D51 2.08939 -0.00004 0.00000 -0.00211 -0.00215 2.08724 D52 -2.16563 0.00007 0.00000 0.00198 0.00189 -2.16374 D53 2.16529 -0.00007 0.00000 -0.00194 -0.00185 2.16344 D54 -2.02839 -0.00011 0.00000 -0.00404 -0.00400 -2.03239 D55 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D56 -2.08968 0.00004 0.00000 0.00212 0.00217 -2.08751 D57 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00016 D58 2.02798 0.00011 0.00000 0.00411 0.00407 2.03205 D59 1.20044 0.00110 0.00000 0.01956 0.01934 1.21978 D60 -0.57566 -0.00147 0.00000 0.00836 0.00824 -0.56742 D61 2.97790 0.00069 0.00000 0.02606 0.02605 3.00395 D62 -0.97338 0.00100 0.00000 0.01183 0.01174 -0.96163 D63 -2.74948 -0.00157 0.00000 0.00063 0.00065 -2.74883 D64 0.80408 0.00059 0.00000 0.01833 0.01845 0.82254 D65 -2.97557 0.00111 0.00000 0.01631 0.01616 -2.95941 D66 1.53151 -0.00147 0.00000 0.00511 0.00506 1.53657 D67 -1.19811 0.00070 0.00000 0.02281 0.02287 -1.17524 D68 -0.44367 0.00046 0.00000 0.02537 0.02559 -0.41808 D69 1.74749 0.00017 0.00000 0.02724 0.02727 1.77477 D70 -2.51168 0.00020 0.00000 0.02300 0.02311 -2.48857 D71 -1.20018 -0.00110 0.00000 -0.01967 -0.01945 -1.21963 D72 0.57583 0.00147 0.00000 -0.00833 -0.00821 0.56762 D73 -2.97765 -0.00069 0.00000 -0.02622 -0.02621 -3.00385 D74 2.97588 -0.00111 0.00000 -0.01645 -0.01631 2.95958 D75 -1.53129 0.00147 0.00000 -0.00511 -0.00506 -1.53635 D76 1.19842 -0.00070 0.00000 -0.02300 -0.02306 1.17536 D77 0.97370 -0.00100 0.00000 -0.01197 -0.01189 0.96182 D78 2.74971 0.00157 0.00000 -0.00063 -0.00064 2.74907 D79 -0.80376 -0.00059 0.00000 -0.01852 -0.01864 -0.82241 D80 0.44430 -0.00046 0.00000 -0.02553 -0.02575 0.41855 D81 -1.74696 -0.00017 0.00000 -0.02737 -0.02740 -1.77436 D82 2.51226 -0.00020 0.00000 -0.02313 -0.02324 2.48902 D83 1.14854 -0.00144 0.00000 -0.00816 -0.00827 1.14027 D84 -1.78789 -0.00026 0.00000 0.02883 0.02882 -1.75907 D85 -0.60671 -0.00163 0.00000 0.00756 0.00744 -0.59926 D86 2.74005 -0.00045 0.00000 0.04455 0.04454 2.78459 D87 2.96555 0.00042 0.00000 0.02223 0.02195 2.98750 D88 0.02913 0.00160 0.00000 0.05922 0.05904 0.08817 D89 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D90 -2.93783 0.00118 0.00000 0.03714 0.03730 -2.90053 D91 2.93779 -0.00118 0.00000 -0.03708 -0.03724 2.90055 D92 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D93 -1.14846 0.00144 0.00000 0.00817 0.00828 -1.14017 D94 0.60669 0.00163 0.00000 -0.00763 -0.00751 0.59918 D95 -2.96565 -0.00042 0.00000 -0.02210 -0.02181 -2.98746 D96 1.78798 0.00026 0.00000 -0.02881 -0.02879 1.75918 D97 -2.74007 0.00045 0.00000 -0.04460 -0.04458 -2.78465 D98 -0.02921 -0.00160 0.00000 -0.05907 -0.05889 -0.08810 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117856 0.001800 NO RMS Displacement 0.027493 0.001200 NO Predicted change in Energy=-1.626198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415390 -0.000112 0.341835 2 6 0 0.731392 0.694154 -1.002635 3 6 0 0.731375 -0.693589 -1.003038 4 1 0 3.488977 -0.000109 0.108908 5 1 0 2.263792 -0.000351 1.429097 6 1 0 0.455007 1.351817 -1.809449 7 1 0 0.455040 -1.350811 -1.810225 8 8 0 1.797707 -1.148470 -0.231808 9 8 0 1.797817 1.148573 -0.231260 10 6 0 -0.721168 -0.779781 1.437789 11 6 0 -0.721042 0.778472 1.438472 12 6 0 -1.169809 1.363988 0.115638 13 6 0 -2.111519 0.703982 -0.658142 14 6 0 -2.111699 -0.703072 -0.658739 15 6 0 -1.170190 -1.364013 0.114484 16 1 0 0.261954 -1.182837 1.705063 17 1 0 -1.410587 1.140807 2.213532 18 1 0 -1.061185 2.443030 0.016499 19 1 0 -2.676993 1.245120 -1.414261 20 1 0 -2.677316 -1.243415 -1.415320 21 1 0 -1.061854 -2.442995 0.014371 22 1 0 0.262100 1.181126 1.706277 23 1 0 -1.410648 -1.142696 2.212636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263947 0.000000 3 C 2.263957 1.387743 0.000000 4 H 1.098565 3.053163 3.053147 0.000000 5 H 1.097780 2.957010 2.957053 1.801105 0.000000 6 H 3.209180 1.076967 2.215934 3.835723 3.948195 7 H 3.209162 2.215954 1.076965 3.835654 3.948231 8 O 1.424543 2.264170 1.392400 2.072490 2.072201 9 O 1.424539 1.392401 2.264178 2.072488 2.072184 10 C 3.412769 3.199701 2.841645 4.483206 3.085056 11 C 3.412625 2.841774 3.199601 4.483101 3.084783 12 C 3.842601 2.305163 3.016547 4.854389 3.921251 13 C 4.689201 2.863724 3.186566 5.696461 4.898571 14 C 4.689332 3.186483 2.863861 5.696579 4.898754 15 C 3.842954 3.016625 2.305271 4.854699 3.921736 16 H 2.809717 3.327927 2.791689 3.789490 2.341321 17 H 4.409427 3.889898 4.277772 5.453152 3.926658 18 H 4.261614 2.703799 3.753812 5.165408 4.361309 19 H 5.528728 3.477080 3.942672 6.472235 5.835000 20 H 5.528928 3.942559 3.477277 6.472422 5.835277 21 H 4.262175 3.753896 2.703925 5.165916 4.362096 22 H 2.809569 2.792057 3.327937 3.789412 2.340830 23 H 4.409530 4.277888 3.889796 5.453210 3.926880 6 7 8 9 10 6 H 0.000000 7 H 2.702628 0.000000 8 O 3.247034 2.082090 0.000000 9 O 2.082097 3.247014 2.297043 0.000000 10 C 4.058528 3.501304 3.044375 3.584628 0.000000 11 C 3.501544 4.058454 3.584277 3.044607 1.558253 12 C 2.519154 3.703945 3.903756 2.995588 2.558341 13 C 2.886565 3.483776 4.346883 3.957626 2.920197 14 C 3.483487 2.886803 3.957790 4.346912 2.516920 15 C 3.703852 2.519137 2.995796 3.904062 1.514623 16 H 4.337458 3.524591 2.472081 3.397601 1.095637 17 H 4.439521 5.087174 4.638278 4.033724 2.183056 18 H 2.612215 4.475386 4.597150 3.148158 3.538670 19 H 3.158636 4.087208 5.210605 4.629550 4.007450 20 H 4.086810 3.158977 4.629854 5.210606 3.490229 21 H 4.475241 2.612084 3.148570 4.597544 2.215506 22 H 3.525150 4.337478 3.397246 2.472557 2.209991 23 H 5.087281 4.439314 4.033470 4.638619 1.098853 11 12 13 14 15 11 C 0.000000 12 C 1.514632 0.000000 13 C 2.516896 1.386059 0.000000 14 C 2.920136 2.399907 1.407054 0.000000 15 C 2.558305 2.728001 2.399928 1.386057 0.000000 16 H 2.209997 3.326039 3.844242 3.384075 2.147977 17 H 1.098853 2.123428 2.988082 3.484449 3.276876 18 H 2.215504 1.089018 2.140708 3.384891 3.809864 19 H 3.490213 2.150888 1.088258 2.164676 3.378622 20 H 4.007388 3.378603 2.164670 1.088259 2.150877 21 H 3.538653 3.809859 3.384897 2.140696 1.089018 22 H 1.095636 2.148007 3.384112 3.844272 3.326108 23 H 2.183065 3.277021 3.484653 2.988233 2.123451 16 17 18 19 20 16 H 0.000000 17 H 2.907793 0.000000 18 H 4.212940 2.577756 0.000000 19 H 4.925704 3.843897 2.468379 0.000000 20 H 4.287163 4.523017 4.272220 2.488535 0.000000 21 H 2.489760 4.219189 4.886025 4.272218 2.468344 22 H 2.363964 1.748375 2.489746 4.287204 4.925742 23 H 1.748382 2.283502 4.219310 4.523237 3.844042 21 22 23 21 H 0.000000 22 H 4.213034 0.000000 23 H 2.577752 2.907685 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394282 -0.000096 0.407516 2 6 0 0.747765 0.694059 -0.982659 3 6 0 0.747744 -0.693684 -0.982933 4 1 0 3.473849 -0.000124 0.204094 5 1 0 2.212948 -0.000234 1.490215 6 1 0 0.493599 1.351649 -1.796804 7 1 0 0.493624 -1.350978 -1.797328 8 8 0 1.792538 -1.148502 -0.182731 9 8 0 1.792658 1.148540 -0.182393 10 6 0 -0.771137 -0.779638 1.417182 11 6 0 -0.771013 0.778615 1.417725 12 6 0 -1.183357 1.364012 0.083036 13 6 0 -2.103518 0.703942 -0.716196 14 6 0 -2.103696 -0.703112 -0.716668 15 6 0 -1.183736 -1.363989 0.082125 16 1 0 0.204288 -1.182678 1.711333 17 1 0 -1.481533 1.141027 2.173566 18 1 0 -1.072045 2.443044 -0.013189 19 1 0 -2.648054 1.245015 -1.487576 20 1 0 -2.648375 -1.243520 -1.488414 21 1 0 -1.072709 -2.442981 -0.014883 22 1 0 0.204426 1.181286 1.712332 23 1 0 -1.481594 -1.142475 2.172879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097889 1.0248018 0.9593787 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1180322283 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000032 0.005309 0.000000 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546490 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 0.000132016 0.000001216 -0.000641572 2 6 -0.000532914 0.001380334 0.001110074 3 6 -0.000532520 -0.001380999 0.001105685 4 1 0.000049560 0.000000229 0.000215875 5 1 0.000253276 -0.000002932 0.000344241 6 1 0.000291607 -0.000356464 -0.000551973 7 1 0.000290122 0.000357547 -0.000553125 8 8 0.001352928 0.000041906 -0.000357875 9 8 0.001352471 -0.000041661 -0.000356031 10 6 -0.000470320 0.000035921 0.000447661 11 6 -0.000469678 -0.000036046 0.000447850 12 6 0.000987582 0.000057725 -0.000513114 13 6 -0.001320542 -0.000251996 0.000000366 14 6 -0.001321756 0.000250808 -0.000002905 15 6 0.000989501 -0.000058157 -0.000511012 16 1 -0.000232774 -0.000222132 -0.000407542 17 1 0.000005037 -0.000012411 0.000041862 18 1 -0.000296090 0.000081586 0.000327910 19 1 -0.000001543 -0.000009038 -0.000053775 20 1 -0.000001749 0.000008909 -0.000053357 21 1 -0.000296200 -0.000081990 0.000329015 22 1 -0.000232258 0.000224436 -0.000409657 23 1 0.000004242 0.000013210 0.000041399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380999 RMS 0.000543106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012894 RMS 0.000249088 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 --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04728 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08233 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16226 Eigenvalues --- 0.16912 0.18889 0.23043 0.23905 0.25520 Eigenvalues --- 0.26042 0.27575 0.28250 0.29813 0.30386 Eigenvalues --- 0.30983 0.32068 0.33290 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36144 0.38803 0.38924 Eigenvalues --- 0.40705 0.40978 0.43199 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 0.55808 0.55803 -0.18002 0.17999 0.14546 D23 R5 D15 D19 D85 1 -0.14544 -0.13256 0.11206 -0.11200 0.10536 RFO step: Lambda0=3.095291737D-06 Lambda=-2.24254551D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00860374 RMS(Int)= 0.00007812 Iteration 2 RMS(Cart)= 0.00007004 RMS(Int)= 0.00004442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07599 0.00000 0.00000 -0.00089 -0.00089 2.07510 R2 2.07450 0.00027 0.00000 0.00176 0.00179 2.07630 R3 2.69200 -0.00013 0.00000 0.00079 0.00076 2.69275 R4 2.69199 -0.00013 0.00000 0.00081 0.00077 2.69276 R5 2.62245 0.00089 0.00000 0.00197 0.00205 2.62451 R6 2.03517 0.00012 0.00000 0.00057 0.00057 2.03575 R7 2.63126 0.00053 0.00000 0.00101 0.00108 2.63233 R8 4.35613 0.00064 0.00000 0.02363 0.02366 4.37979 R9 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R10 2.63125 0.00053 0.00000 0.00104 0.00111 2.63237 R11 4.35633 0.00064 0.00000 0.02327 0.02330 4.37963 R12 4.42446 0.00052 0.00000 -0.00116 -0.00118 4.42327 R13 4.42353 0.00052 0.00000 -0.00037 -0.00039 4.42314 R14 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R15 2.86222 0.00009 0.00000 0.00075 0.00072 2.86294 R16 2.07045 0.00016 0.00000 -0.00019 -0.00025 2.07021 R17 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R18 2.86224 0.00009 0.00000 0.00073 0.00069 2.86293 R19 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R20 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R21 2.61927 0.00101 0.00000 0.00045 0.00045 2.61972 R22 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R23 2.65895 -0.00009 0.00000 0.00190 0.00189 2.66084 R24 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R25 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R26 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R27 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 A1 1.92298 0.00018 0.00000 -0.00303 -0.00310 1.91989 A2 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A3 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A4 1.91641 -0.00023 0.00000 0.00260 0.00272 1.91912 A5 1.91639 -0.00023 0.00000 0.00261 0.00272 1.91911 A6 1.87554 0.00038 0.00000 -0.00167 -0.00191 1.87363 A7 2.22741 -0.00024 0.00000 -0.00791 -0.00791 2.21950 A8 1.90342 -0.00017 0.00000 -0.00080 -0.00091 1.90251 A9 1.86577 -0.00010 0.00000 -0.00148 -0.00148 1.86428 A10 1.99575 0.00010 0.00000 -0.00080 -0.00086 1.99489 A11 1.54511 0.00016 0.00000 -0.00010 -0.00014 1.54498 A12 1.84221 0.00054 0.00000 0.01956 0.01960 1.86180 A13 2.22746 -0.00024 0.00000 -0.00798 -0.00798 2.21947 A14 1.90341 -0.00017 0.00000 -0.00081 -0.00093 1.90249 A15 1.86575 -0.00010 0.00000 -0.00141 -0.00142 1.86433 A16 1.99575 0.00010 0.00000 -0.00081 -0.00088 1.99487 A17 1.54500 0.00016 0.00000 0.00005 0.00001 1.54501 A18 1.84232 0.00054 0.00000 0.01951 0.01954 1.86186 A19 1.80793 0.00013 0.00000 0.01470 0.01465 1.82259 A20 1.80828 0.00013 0.00000 0.01442 0.01438 1.82265 A21 1.05851 -0.00018 0.00000 0.00282 0.00281 1.06132 A22 1.86685 -0.00004 0.00000 -0.00117 -0.00139 1.86546 A23 1.86685 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A24 1.96723 0.00007 0.00000 0.00051 0.00052 1.96775 A25 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A26 1.90711 0.00000 0.00000 0.00002 0.00001 1.90712 A27 1.91479 0.00000 0.00000 -0.00489 -0.00492 1.90986 A28 1.87828 -0.00003 0.00000 0.00156 0.00158 1.87986 A29 1.84368 0.00003 0.00000 0.00026 0.00027 1.84395 A30 1.96727 0.00007 0.00000 0.00048 0.00049 1.96776 A31 1.90710 0.00000 0.00000 0.00003 0.00002 1.90711 A32 1.94732 -0.00006 0.00000 0.00254 0.00255 1.94986 A33 1.87824 -0.00003 0.00000 0.00160 0.00162 1.87986 A34 1.91482 0.00000 0.00000 -0.00493 -0.00495 1.90986 A35 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A36 1.63784 -0.00025 0.00000 -0.00368 -0.00370 1.63414 A37 1.72254 0.00058 0.00000 0.00438 0.00440 1.72694 A38 1.73300 0.00002 0.00000 0.00629 0.00629 1.73928 A39 2.09994 -0.00011 0.00000 -0.00059 -0.00059 2.09934 A40 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01680 A41 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08077 A42 2.06746 -0.00010 0.00000 0.00028 0.00028 2.06774 A43 2.09917 0.00008 0.00000 0.00008 0.00009 2.09926 A44 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A45 2.06750 -0.00010 0.00000 0.00024 0.00024 2.06774 A46 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A47 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A48 1.63766 -0.00025 0.00000 -0.00351 -0.00353 1.63413 A49 1.72258 0.00058 0.00000 0.00440 0.00441 1.72700 A50 1.73303 0.00002 0.00000 0.00627 0.00626 1.73929 A51 2.09999 -0.00011 0.00000 -0.00065 -0.00065 2.09933 A52 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01679 A53 2.08145 -0.00005 0.00000 -0.00065 -0.00069 2.08076 A54 2.15634 0.00021 0.00000 -0.00158 -0.00160 2.15474 A55 2.15662 0.00021 0.00000 -0.00181 -0.00184 2.15478 D1 -2.59520 -0.00007 0.00000 0.00344 0.00351 -2.59169 D2 2.59558 0.00007 0.00000 -0.00377 -0.00384 2.59174 D3 -0.48285 -0.00017 0.00000 0.00291 0.00305 -0.47980 D4 -1.57525 -0.00002 0.00000 -0.00431 -0.00430 -1.57956 D5 1.57563 0.00002 0.00000 0.00398 0.00398 1.57962 D6 0.48323 0.00017 0.00000 -0.00323 -0.00337 0.47986 D7 -2.20352 -0.00038 0.00000 -0.03748 -0.03742 -2.24094 D8 1.96309 -0.00043 0.00000 -0.03524 -0.03520 1.92789 D9 -0.12059 -0.00025 0.00000 -0.03885 -0.03888 -0.15946 D10 2.20358 0.00038 0.00000 0.03740 0.03735 2.24093 D11 -1.96304 0.00043 0.00000 0.03516 0.03512 -1.92792 D12 0.12065 0.00025 0.00000 0.03877 0.03879 0.15944 D13 0.00007 0.00000 0.00000 0.00004 0.00004 0.00011 D14 2.52701 -0.00050 0.00000 -0.01666 -0.01666 2.51035 D15 -1.77222 -0.00001 0.00000 0.00491 0.00492 -1.76729 D16 -2.52683 0.00050 0.00000 0.01657 0.01657 -2.51026 D17 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D18 1.98407 0.00049 0.00000 0.02144 0.02145 2.00551 D19 1.77251 0.00001 0.00000 -0.00504 -0.00505 1.76746 D20 -1.98374 -0.00049 0.00000 -0.02175 -0.02176 -2.00549 D21 0.00022 0.00000 0.00000 -0.00017 -0.00017 0.00005 D22 -0.07547 -0.00013 0.00000 -0.02414 -0.02415 -0.09962 D23 -2.69187 0.00041 0.00000 -0.00725 -0.00722 -2.69908 D24 1.92370 -0.00006 0.00000 -0.01631 -0.01625 1.90745 D25 1.13177 0.00004 0.00000 0.00128 0.00127 1.13304 D26 -0.98832 0.00011 0.00000 0.00195 0.00195 -0.98637 D27 -3.11305 -0.00001 0.00000 -0.00038 -0.00040 -3.11345 D28 -2.89855 -0.00017 0.00000 -0.00751 -0.00752 -2.90608 D29 1.26455 -0.00010 0.00000 -0.00684 -0.00685 1.25770 D30 -0.86019 -0.00022 0.00000 -0.00917 -0.00920 -0.86938 D31 -0.89327 0.00003 0.00000 -0.00640 -0.00639 -0.89967 D32 -3.01336 0.00010 0.00000 -0.00574 -0.00572 -3.01907 D33 1.14509 -0.00002 0.00000 -0.00806 -0.00807 1.13703 D34 0.07530 0.00013 0.00000 0.02436 0.02437 0.09966 D35 2.69174 -0.00041 0.00000 0.00729 0.00726 2.69900 D36 -1.92390 0.00006 0.00000 0.01648 0.01643 -1.90747 D37 -1.13222 -0.00004 0.00000 -0.00093 -0.00092 -1.13313 D38 0.98788 -0.00011 0.00000 -0.00161 -0.00161 0.98627 D39 3.11262 0.00001 0.00000 0.00073 0.00075 3.11337 D40 2.89810 0.00017 0.00000 0.00787 0.00789 2.90599 D41 -1.26498 0.00010 0.00000 0.00719 0.00719 -1.25779 D42 0.85975 0.00022 0.00000 0.00953 0.00956 0.86931 D43 0.89286 -0.00003 0.00000 0.00675 0.00674 0.89959 D44 3.01295 -0.00010 0.00000 0.00606 0.00604 3.01900 D45 -1.14549 0.00002 0.00000 0.00840 0.00840 -1.13709 D46 -1.26018 -0.00019 0.00000 -0.01598 -0.01599 -1.27617 D47 0.45286 -0.00014 0.00000 -0.00664 -0.00662 0.44624 D48 1.25937 0.00019 0.00000 0.01666 0.01667 1.27604 D49 -0.45309 0.00014 0.00000 0.00686 0.00683 -0.44626 D50 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D51 2.08724 0.00000 0.00000 0.00246 0.00248 2.08972 D52 -2.16374 0.00000 0.00000 0.00431 0.00434 -2.15940 D53 2.16344 0.00000 0.00000 -0.00402 -0.00405 2.15939 D54 -2.03239 0.00000 0.00000 -0.00167 -0.00168 -2.03407 D55 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D56 -2.08751 0.00000 0.00000 -0.00219 -0.00221 -2.08972 D57 -0.00016 0.00000 0.00000 0.00015 0.00015 0.00000 D58 2.03205 0.00000 0.00000 0.00200 0.00201 2.03406 D59 1.21978 0.00022 0.00000 0.00313 0.00314 1.22292 D60 -0.56742 -0.00029 0.00000 0.00025 0.00025 -0.56717 D61 3.00395 0.00011 0.00000 0.00808 0.00808 3.01202 D62 -0.96163 0.00025 0.00000 0.00317 0.00319 -0.95844 D63 -2.74883 -0.00025 0.00000 0.00029 0.00030 -2.74853 D64 0.82254 0.00014 0.00000 0.00812 0.00812 0.83066 D65 -2.95941 0.00023 0.00000 0.00453 0.00454 -2.95487 D66 1.53657 -0.00027 0.00000 0.00164 0.00165 1.53822 D67 -1.17524 0.00012 0.00000 0.00947 0.00947 -1.16577 D68 -0.41808 0.00011 0.00000 0.00587 0.00584 -0.41224 D69 1.77477 0.00015 0.00000 0.00473 0.00469 1.77946 D70 -2.48857 0.00013 0.00000 0.00433 0.00431 -2.48427 D71 -1.21963 -0.00022 0.00000 -0.00323 -0.00324 -1.22287 D72 0.56762 0.00029 0.00000 -0.00046 -0.00046 0.56716 D73 -3.00385 -0.00011 0.00000 -0.00812 -0.00812 -3.01197 D74 2.95958 -0.00023 0.00000 -0.00465 -0.00466 2.95492 D75 -1.53635 0.00027 0.00000 -0.00188 -0.00188 -1.53823 D76 1.17536 -0.00012 0.00000 -0.00954 -0.00954 1.16582 D77 0.96182 -0.00025 0.00000 -0.00331 -0.00333 0.95849 D78 2.74907 0.00025 0.00000 -0.00054 -0.00055 2.74852 D79 -0.82241 -0.00014 0.00000 -0.00820 -0.00820 -0.83061 D80 0.41855 -0.00011 0.00000 -0.00631 -0.00628 0.41227 D81 -1.77436 -0.00015 0.00000 -0.00511 -0.00507 -1.77943 D82 2.48902 -0.00013 0.00000 -0.00474 -0.00472 2.48429 D83 1.14027 -0.00022 0.00000 -0.00131 -0.00132 1.13895 D84 -1.75907 -0.00012 0.00000 0.00007 0.00007 -1.75900 D85 -0.59926 -0.00025 0.00000 0.00049 0.00050 -0.59876 D86 2.78459 -0.00015 0.00000 0.00188 0.00188 2.78647 D87 2.98750 0.00015 0.00000 0.00870 0.00870 2.99620 D88 0.08817 0.00025 0.00000 0.01009 0.01008 0.09825 D89 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D90 -2.90053 0.00009 0.00000 0.00128 0.00128 -2.89925 D91 2.90055 -0.00009 0.00000 -0.00133 -0.00133 2.89921 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 -1.14017 0.00022 0.00000 0.00126 0.00126 -1.13891 D94 0.59918 0.00025 0.00000 -0.00035 -0.00036 0.59882 D95 -2.98746 -0.00015 0.00000 -0.00875 -0.00874 -2.99621 D96 1.75918 0.00012 0.00000 -0.00019 -0.00019 1.75900 D97 -2.78465 0.00015 0.00000 -0.00180 -0.00181 -2.78646 D98 -0.08810 -0.00025 0.00000 -0.01020 -0.01020 -0.09830 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043498 0.001800 NO RMS Displacement 0.008590 0.001200 NO Predicted change in Energy=-1.124755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.427001 -0.000268 0.338857 2 6 0 0.739936 0.694739 -1.000746 3 6 0 0.739838 -0.694091 -1.001255 4 1 0 3.504581 -0.000241 0.127594 5 1 0 2.256845 -0.000656 1.424330 6 1 0 0.460683 1.345897 -1.812240 7 1 0 0.460578 -1.344588 -1.813279 8 8 0 1.820716 -1.148058 -0.248904 9 8 0 1.820836 1.148026 -0.248048 10 6 0 -0.726302 -0.779783 1.438837 11 6 0 -0.726218 0.778642 1.439492 12 6 0 -1.176536 1.364946 0.117115 13 6 0 -2.119021 0.704421 -0.655704 14 6 0 -2.119122 -0.703633 -0.656283 15 6 0 -1.176689 -1.364922 0.115963 16 1 0 0.257099 -1.185345 1.700712 17 1 0 -1.413085 1.141010 2.217006 18 1 0 -1.074491 2.445140 0.023080 19 1 0 -2.684575 1.244933 -1.412289 20 1 0 -2.684753 -1.243440 -1.413313 21 1 0 -1.074803 -2.445054 0.021042 22 1 0 0.257228 1.183877 1.701713 23 1 0 -1.413203 -1.142735 2.216045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263572 0.000000 3 C 2.263584 1.388830 0.000000 4 H 1.098095 3.065846 3.065866 0.000000 5 H 1.098728 2.943735 2.943744 1.799547 0.000000 6 H 3.210262 1.077270 2.212956 3.852318 3.938881 7 H 3.210251 2.212941 1.077273 3.852300 3.938889 8 O 1.424944 2.264785 1.392988 2.072350 2.075199 9 O 1.424947 1.392971 2.264790 2.072347 2.075192 10 C 3.429419 3.205562 2.847974 4.497490 3.083247 11 C 3.429415 2.848054 3.205544 4.497488 3.083212 12 C 3.859852 2.317683 3.027024 4.876136 3.919411 13 C 4.706597 2.879719 3.201299 5.721451 4.896108 14 C 4.706618 3.201298 2.879713 5.721473 4.896142 15 C 3.859863 3.026994 2.317599 4.876144 3.919464 16 H 2.822681 3.326517 2.788368 3.798067 2.340696 17 H 4.424501 3.897253 4.284842 5.463656 3.924298 18 H 4.282544 2.721079 3.767735 5.192179 4.363854 19 H 5.544840 3.492758 3.956686 6.498258 5.832284 20 H 5.544872 3.956670 3.492763 6.498291 5.832334 21 H 4.282595 3.767709 2.721008 5.192228 4.363964 22 H 2.822674 2.788467 3.326517 3.798064 2.340626 23 H 4.424504 4.284864 3.897165 5.463655 3.924336 6 7 8 9 10 6 H 0.000000 7 H 2.690485 0.000000 8 O 3.242455 2.082275 0.000000 9 O 2.082274 3.242434 2.296084 0.000000 10 C 4.061644 3.507698 3.077563 3.612470 0.000000 11 C 3.507745 4.061664 3.612440 3.077616 1.558426 12 C 2.530466 3.707848 3.928445 3.027315 2.559204 13 C 2.898955 3.491812 4.372492 3.985654 2.920553 14 C 3.491734 2.899019 3.985698 4.372478 2.516997 15 C 3.707761 2.530421 3.027307 3.928430 1.515002 16 H 4.334681 3.523478 2.499458 3.418707 1.095507 17 H 4.448349 5.092348 4.666691 4.066298 2.183269 18 H 2.633154 4.482265 4.622475 3.184169 3.539172 19 H 3.172193 4.093703 5.232353 4.654415 4.007896 20 H 4.093602 3.172272 4.654481 5.232331 3.490740 21 H 4.482182 2.633089 3.184195 4.622484 2.214661 22 H 3.523565 4.334704 3.418673 2.499544 2.211876 23 H 5.092330 4.448287 4.066231 4.666728 1.098918 11 12 13 14 15 11 C 0.000000 12 C 1.514999 0.000000 13 C 2.516994 1.386297 0.000000 14 C 2.920547 2.401173 1.408055 0.000000 15 C 2.559204 2.729869 2.401175 1.386307 0.000000 16 H 2.211875 3.326721 3.843157 3.381405 2.144627 17 H 1.098919 2.125005 2.990221 3.486687 3.278713 18 H 2.214664 1.089071 2.140536 3.386379 3.812565 19 H 3.490738 2.151200 1.088313 2.165224 3.379441 20 H 4.007889 3.379439 2.165222 1.088313 2.151209 21 H 3.539171 3.812569 3.386381 2.140542 1.089071 22 H 1.095509 2.144625 3.381398 3.843160 3.326725 23 H 2.183271 3.278717 3.486705 2.990218 2.125007 16 17 18 19 20 16 H 0.000000 17 H 2.909982 0.000000 18 H 4.215211 2.574629 0.000000 19 H 4.924477 3.846982 2.468431 0.000000 20 H 4.284276 4.525700 4.273382 2.488374 0.000000 21 H 2.486387 4.218595 4.890195 4.273384 2.468439 22 H 2.369222 1.748516 2.486376 4.284267 4.924480 23 H 1.748512 2.283745 4.218610 4.525722 3.846976 21 22 23 21 H 0.000000 22 H 4.215223 0.000000 23 H 2.574605 2.909983 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400313 0.000017 0.420181 2 6 0 0.758180 0.694412 -0.974442 3 6 0 0.758162 -0.694417 -0.974420 4 1 0 3.484258 0.000026 0.244467 5 1 0 2.194555 0.000035 1.499472 6 1 0 0.505734 1.345244 -1.794930 7 1 0 0.505785 -1.345242 -1.794938 8 8 0 1.813736 -1.148033 -0.186757 9 8 0 1.813723 1.148051 -0.186780 10 6 0 -0.787420 -0.779261 1.416173 11 6 0 -0.787429 0.779165 1.416232 12 6 0 -1.194045 1.364936 0.079536 13 6 0 -2.110577 0.704061 -0.723604 14 6 0 -2.110595 -0.703994 -0.723644 15 6 0 -1.194036 -1.364932 0.079429 16 1 0 0.186856 -1.184664 1.710401 17 1 0 -1.499508 1.141790 2.170599 18 1 0 -1.089013 2.445101 -0.011508 19 1 0 -2.650971 1.244251 -1.498585 20 1 0 -2.651001 -1.244123 -1.498657 21 1 0 -1.089035 -2.445094 -0.011674 22 1 0 0.186844 1.184558 1.710494 23 1 0 -1.499492 -1.141954 2.170513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093587 1.0139462 0.9497351 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6374020639 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000141 0.002119 -0.000027 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665565 A.U. after 11 cycles NFock= 11 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 0.000091256 0.000000113 -0.000602835 2 6 0.000279798 -0.000243651 0.000054446 3 6 0.000286597 0.000242782 0.000049663 4 1 -0.000071057 -0.000000463 -0.000029010 5 1 -0.000196847 -0.000000526 -0.000113367 6 1 -0.000051356 0.000006324 0.000045739 7 1 -0.000051808 -0.000006246 0.000046406 8 8 0.000161991 0.000158300 0.000213059 9 8 0.000166379 -0.000156732 0.000212976 10 6 -0.000000610 0.000014287 0.000016648 11 6 0.000000901 -0.000014665 0.000016493 12 6 -0.000352077 -0.000044769 -0.000027025 13 6 0.000038221 0.000062374 0.000007273 14 6 0.000043669 -0.000065199 0.000006887 15 6 -0.000355597 0.000048057 -0.000025839 16 1 0.000010893 0.000089428 0.000077104 17 1 -0.000023459 -0.000002754 -0.000048597 18 1 0.000034317 -0.000006006 0.000011409 19 1 -0.000015757 0.000007058 0.000024520 20 1 -0.000015668 -0.000007356 0.000024523 21 1 0.000034602 0.000006085 0.000010936 22 1 0.000009795 -0.000089719 0.000076942 23 1 -0.000024180 0.000003277 -0.000048351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602835 RMS 0.000133216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323702 RMS 0.000062075 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 --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01977 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03319 0.03725 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08227 0.08327 0.08867 0.09324 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16219 Eigenvalues --- 0.16905 0.18876 0.22983 0.23902 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29810 0.30386 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36040 0.36144 0.38803 0.38924 Eigenvalues --- 0.40702 0.40970 0.43200 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 -0.56335 -0.56323 0.17309 -0.17303 -0.14708 D23 R5 D19 D15 D85 1 0.14703 0.13292 0.11389 -0.11388 -0.10523 RFO step: Lambda0=2.387566067D-06 Lambda=-7.98602166D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186157 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R2 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R3 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69164 R4 2.69276 -0.00032 0.00000 -0.00113 -0.00114 2.69162 R5 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R6 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R7 2.63233 -0.00001 0.00000 -0.00013 -0.00013 2.63221 R8 4.37979 0.00024 0.00000 -0.00268 -0.00268 4.37711 R9 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R10 2.63237 -0.00001 0.00000 -0.00021 -0.00020 2.63216 R11 4.37963 0.00024 0.00000 -0.00210 -0.00210 4.37753 R12 4.42327 0.00003 0.00000 0.01159 0.01159 4.43487 R13 4.42314 0.00003 0.00000 0.01176 0.01177 4.43491 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R16 2.07021 0.00002 0.00000 0.00004 0.00004 2.07024 R17 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R18 2.86293 -0.00004 0.00000 0.00028 0.00028 2.86322 R19 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R20 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R21 2.61972 -0.00006 0.00000 0.00045 0.00045 2.62017 R22 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R23 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R24 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R25 2.61974 -0.00006 0.00000 0.00040 0.00040 2.62014 R26 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R27 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 A1 1.91989 0.00011 0.00000 0.00080 0.00080 1.92069 A2 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91616 A3 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91617 A4 1.91912 -0.00013 0.00000 -0.00114 -0.00114 1.91798 A5 1.91911 -0.00013 0.00000 -0.00111 -0.00111 1.91800 A6 1.87363 0.00017 0.00000 0.00069 0.00068 1.87431 A7 2.21950 0.00003 0.00000 -0.00107 -0.00107 2.21844 A8 1.90251 -0.00002 0.00000 -0.00029 -0.00030 1.90221 A9 1.86428 -0.00001 0.00000 0.00002 0.00002 1.86430 A10 1.99489 -0.00001 0.00000 -0.00018 -0.00018 1.99471 A11 1.54498 -0.00007 0.00000 -0.00022 -0.00022 1.54475 A12 1.86180 0.00011 0.00000 0.00303 0.00302 1.86483 A13 2.21947 0.00003 0.00000 -0.00097 -0.00097 2.21851 A14 1.90249 -0.00002 0.00000 -0.00022 -0.00022 1.90226 A15 1.86433 -0.00002 0.00000 -0.00012 -0.00012 1.86421 A16 1.99487 -0.00001 0.00000 -0.00011 -0.00011 1.99475 A17 1.54501 -0.00007 0.00000 -0.00040 -0.00040 1.54461 A18 1.86186 0.00011 0.00000 0.00295 0.00295 1.86481 A19 1.82259 0.00011 0.00000 0.00111 0.00111 1.82370 A20 1.82265 0.00011 0.00000 0.00106 0.00106 1.82371 A21 1.06132 -0.00005 0.00000 -0.00403 -0.00403 1.05729 A22 1.86546 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A23 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A24 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A25 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A26 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90738 A27 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A28 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A29 1.84395 0.00003 0.00000 0.00036 0.00037 1.84432 A30 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A31 1.90711 -0.00001 0.00000 0.00027 0.00027 1.90739 A32 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A33 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A34 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A35 1.84395 0.00003 0.00000 0.00037 0.00038 1.84433 A36 1.63414 -0.00006 0.00000 0.00089 0.00089 1.63503 A37 1.72694 0.00007 0.00000 0.00052 0.00052 1.72746 A38 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A39 2.09934 0.00002 0.00000 -0.00035 -0.00035 2.09899 A40 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A41 2.08077 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A42 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A43 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A44 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A45 2.06774 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A46 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A47 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A48 1.63413 -0.00006 0.00000 0.00080 0.00080 1.63493 A49 1.72700 0.00007 0.00000 0.00038 0.00038 1.72738 A50 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A51 2.09933 0.00002 0.00000 -0.00029 -0.00030 2.09904 A52 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A53 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08073 A54 2.15474 0.00002 0.00000 0.00110 0.00109 2.15583 A55 2.15478 0.00002 0.00000 0.00102 0.00101 2.15579 D1 -2.59169 -0.00001 0.00000 -0.00195 -0.00195 -2.59364 D2 2.59174 0.00001 0.00000 0.00192 0.00191 2.59365 D3 -0.47980 -0.00003 0.00000 -0.00171 -0.00171 -0.48151 D4 -1.57956 -0.00002 0.00000 0.00216 0.00215 -1.57740 D5 1.57962 0.00002 0.00000 -0.00224 -0.00223 1.57738 D6 0.47986 0.00003 0.00000 0.00163 0.00163 0.48149 D7 -2.24094 -0.00002 0.00000 -0.00035 -0.00035 -2.24129 D8 1.92789 -0.00007 0.00000 -0.00085 -0.00085 1.92705 D9 -0.15946 0.00006 0.00000 0.00073 0.00073 -0.15873 D10 2.24093 0.00002 0.00000 0.00038 0.00038 2.24131 D11 -1.92792 0.00007 0.00000 0.00092 0.00092 -1.92700 D12 0.15944 -0.00006 0.00000 -0.00068 -0.00068 0.15876 D13 0.00011 0.00000 0.00000 -0.00035 -0.00035 -0.00024 D14 2.51035 -0.00001 0.00000 -0.00254 -0.00254 2.50780 D15 -1.76729 0.00010 0.00000 0.00073 0.00073 -1.76657 D16 -2.51026 0.00001 0.00000 0.00227 0.00227 -2.50799 D17 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D18 2.00551 0.00011 0.00000 0.00335 0.00335 2.00887 D19 1.76746 -0.00010 0.00000 -0.00112 -0.00112 1.76633 D20 -2.00549 -0.00011 0.00000 -0.00332 -0.00332 -2.00881 D21 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D22 -0.09962 0.00005 0.00000 0.00043 0.00043 -0.09919 D23 -2.69908 0.00005 0.00000 0.00303 0.00303 -2.69605 D24 1.90745 0.00008 0.00000 0.00188 0.00188 1.90933 D25 1.13304 0.00002 0.00000 -0.00009 -0.00009 1.13295 D26 -0.98637 0.00000 0.00000 -0.00002 -0.00002 -0.98638 D27 -3.11345 -0.00001 0.00000 -0.00024 -0.00024 -3.11370 D28 -2.90608 0.00002 0.00000 -0.00130 -0.00130 -2.90738 D29 1.25770 0.00000 0.00000 -0.00123 -0.00123 1.25647 D30 -0.86938 -0.00001 0.00000 -0.00146 -0.00146 -0.87084 D31 -0.89967 0.00000 0.00000 -0.00123 -0.00123 -0.90090 D32 -3.01907 -0.00002 0.00000 -0.00116 -0.00116 -3.02023 D33 1.13703 -0.00003 0.00000 -0.00139 -0.00139 1.13564 D34 0.09966 -0.00005 0.00000 -0.00056 -0.00056 0.09911 D35 2.69900 -0.00005 0.00000 -0.00277 -0.00277 2.69623 D36 -1.90747 -0.00008 0.00000 -0.00184 -0.00184 -1.90932 D37 -1.13313 -0.00002 0.00000 0.00015 0.00015 -1.13298 D38 0.98627 0.00000 0.00000 0.00009 0.00009 0.98636 D39 3.11337 0.00001 0.00000 0.00030 0.00030 3.11367 D40 2.90599 -0.00002 0.00000 0.00135 0.00135 2.90735 D41 -1.25779 0.00000 0.00000 0.00129 0.00129 -1.25649 D42 0.86931 0.00001 0.00000 0.00150 0.00150 0.87081 D43 0.89959 0.00000 0.00000 0.00127 0.00127 0.90087 D44 3.01900 0.00002 0.00000 0.00121 0.00121 3.02021 D45 -1.13709 0.00003 0.00000 0.00142 0.00142 -1.13566 D46 -1.27617 -0.00002 0.00000 0.00515 0.00515 -1.27102 D47 0.44624 0.00004 0.00000 0.00509 0.00509 0.45133 D48 1.27604 0.00002 0.00000 -0.00511 -0.00511 1.27093 D49 -0.44626 -0.00004 0.00000 -0.00513 -0.00513 -0.45139 D50 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00010 D51 2.08972 -0.00001 0.00000 -0.00029 -0.00029 2.08943 D52 -2.15940 0.00001 0.00000 -0.00015 -0.00015 -2.15955 D53 2.15939 -0.00001 0.00000 -0.00005 -0.00005 2.15935 D54 -2.03407 -0.00003 0.00000 -0.00024 -0.00024 -2.03431 D55 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00010 D56 -2.08972 0.00001 0.00000 0.00008 0.00008 -2.08964 D57 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00011 D58 2.03406 0.00002 0.00000 0.00003 0.00003 2.03410 D59 1.22292 0.00005 0.00000 -0.00031 -0.00031 1.22261 D60 -0.56717 0.00000 0.00000 -0.00119 -0.00119 -0.56836 D61 3.01202 -0.00001 0.00000 0.00054 0.00054 3.01256 D62 -0.95844 0.00006 0.00000 0.00042 0.00042 -0.95802 D63 -2.74853 0.00001 0.00000 -0.00047 -0.00046 -2.74900 D64 0.83066 0.00001 0.00000 0.00127 0.00127 0.83193 D65 -2.95487 0.00003 0.00000 -0.00022 -0.00022 -2.95509 D66 1.53822 -0.00002 0.00000 -0.00110 -0.00110 1.53712 D67 -1.16577 -0.00002 0.00000 0.00063 0.00063 -1.16514 D68 -0.41224 -0.00004 0.00000 -0.00499 -0.00499 -0.41723 D69 1.77946 -0.00005 0.00000 -0.00534 -0.00534 1.77412 D70 -2.48427 -0.00004 0.00000 -0.00509 -0.00509 -2.48936 D71 -1.22287 -0.00005 0.00000 0.00030 0.00030 -1.22257 D72 0.56716 0.00000 0.00000 0.00139 0.00139 0.56855 D73 -3.01197 0.00001 0.00000 -0.00060 -0.00060 -3.01258 D74 2.95492 -0.00003 0.00000 0.00021 0.00021 2.95513 D75 -1.53823 0.00002 0.00000 0.00130 0.00130 -1.53693 D76 1.16582 0.00002 0.00000 -0.00070 -0.00070 1.16513 D77 0.95849 -0.00006 0.00000 -0.00043 -0.00043 0.95806 D78 2.74852 -0.00001 0.00000 0.00066 0.00066 2.74918 D79 -0.83061 -0.00001 0.00000 -0.00134 -0.00134 -0.83195 D80 0.41227 0.00004 0.00000 0.00510 0.00510 0.41737 D81 -1.77943 0.00005 0.00000 0.00546 0.00546 -1.77397 D82 2.48429 0.00004 0.00000 0.00521 0.00521 2.48951 D83 1.13895 -0.00002 0.00000 -0.00015 -0.00015 1.13879 D84 -1.75900 -0.00003 0.00000 -0.00088 -0.00088 -1.75989 D85 -0.59876 0.00001 0.00000 -0.00144 -0.00144 -0.60020 D86 2.78647 0.00000 0.00000 -0.00217 -0.00217 2.78430 D87 2.99620 0.00000 0.00000 0.00072 0.00072 2.99692 D88 0.09825 -0.00001 0.00000 -0.00001 -0.00001 0.09824 D89 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 D90 -2.89925 -0.00001 0.00000 -0.00070 -0.00070 -2.89995 D91 2.89921 0.00001 0.00000 0.00079 0.00079 2.90000 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 -1.13891 0.00002 0.00000 0.00014 0.00014 -1.13876 D94 0.59882 -0.00001 0.00000 0.00126 0.00126 0.60008 D95 -2.99621 0.00000 0.00000 -0.00063 -0.00063 -2.99683 D96 1.75900 0.00003 0.00000 0.00097 0.00097 1.75997 D97 -2.78646 0.00000 0.00000 0.00208 0.00208 -2.78438 D98 -0.09830 0.00001 0.00000 0.00020 0.00020 -0.09810 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009858 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-2.799145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430326 -0.000262 0.335916 2 6 0 0.740012 0.694965 -0.998548 3 6 0 0.739995 -0.694225 -0.999148 4 1 0 3.507367 -0.000226 0.122377 5 1 0 2.261624 -0.000720 1.421537 6 1 0 0.460591 1.345252 -1.810704 7 1 0 0.460381 -1.343859 -1.811752 8 8 0 1.822718 -1.147845 -0.249445 9 8 0 1.822820 1.147856 -0.248484 10 6 0 -0.728400 -0.779675 1.439745 11 6 0 -0.728316 0.778519 1.440375 12 6 0 -1.176316 1.364625 0.116950 13 6 0 -2.118770 0.704276 -0.656479 14 6 0 -2.118881 -0.703515 -0.657035 15 6 0 -1.176595 -1.364655 0.115899 16 1 0 0.254877 -1.184401 1.703452 17 1 0 -1.416645 1.141170 2.216404 18 1 0 -1.074536 2.444906 0.023550 19 1 0 -2.684435 1.245053 -1.412774 20 1 0 -2.684632 -1.243601 -1.413762 21 1 0 -1.074937 -2.444867 0.021587 22 1 0 0.254976 1.182922 1.704504 23 1 0 -1.416683 -1.142876 2.215560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263028 0.000000 3 C 2.263006 1.389190 0.000000 4 H 1.098006 3.065618 3.065582 0.000000 5 H 1.098651 2.942123 2.942111 1.799914 0.000000 6 H 3.209087 1.077287 2.212726 3.850968 3.937352 7 H 3.209114 2.212759 1.077281 3.851016 3.937341 8 O 1.424352 2.264808 1.392880 2.072033 2.073816 9 O 1.424346 1.392903 2.264788 2.072034 2.073823 10 C 3.435618 3.205631 2.848102 4.503856 3.089878 11 C 3.435600 2.848037 3.205649 4.503840 3.089872 12 C 3.862477 2.316267 3.026018 4.878496 3.922441 13 C 4.709086 2.879190 3.200901 5.723317 4.899288 14 C 4.709118 3.200882 2.879288 5.723352 4.899306 15 C 3.862622 3.026121 2.316490 4.878647 3.922545 16 H 2.829296 3.326887 2.789204 3.805359 2.346830 17 H 4.431511 3.896945 4.284804 5.471163 3.932606 18 H 4.284912 2.720213 3.767303 5.194445 4.366395 19 H 5.547026 3.492995 3.957096 6.499678 5.835132 20 H 5.547076 3.957098 3.493106 6.499734 5.835162 21 H 4.285062 3.767395 2.720410 5.194606 4.366503 22 H 2.829330 2.789239 3.326960 3.805393 2.346852 23 H 4.431490 4.284797 3.897037 5.471136 3.932548 6 7 8 9 10 6 H 0.000000 7 H 2.689112 0.000000 8 O 3.241674 2.082111 0.000000 9 O 2.082106 3.241711 2.295700 0.000000 10 C 4.061334 3.507668 3.081738 3.615828 0.000000 11 C 3.507734 4.061259 3.615818 3.081712 1.558195 12 C 2.528970 3.706016 3.929497 3.029083 2.558992 13 C 2.897619 3.490206 4.373940 3.987400 2.920512 14 C 3.490283 2.897586 3.987450 4.373956 2.517086 15 C 3.706180 2.529023 3.029250 3.929628 1.515140 16 H 4.334830 3.524815 2.504649 3.421684 1.095526 17 H 4.447838 5.091624 4.670489 4.070608 2.183238 18 H 2.632554 4.480965 4.623468 3.186065 3.538833 19 H 3.171684 4.092862 5.233901 4.656218 4.007800 20 H 4.092939 3.171680 4.656286 5.233933 3.490640 21 H 4.481087 2.632594 3.186240 4.623591 2.214525 22 H 3.524956 4.334844 3.421726 2.504701 2.211089 23 H 5.091733 4.447809 4.070625 4.670476 1.098880 11 12 13 14 15 11 C 0.000000 12 C 1.515149 0.000000 13 C 2.517076 1.386533 0.000000 14 C 2.920484 2.400976 1.407790 0.000000 15 C 2.558982 2.729280 2.400987 1.386520 0.000000 16 H 2.211093 3.326083 3.843250 3.381993 2.145210 17 H 1.098878 2.124946 2.989533 3.486065 3.278552 18 H 2.214521 1.089077 2.140715 3.386208 3.812046 19 H 3.490632 2.151459 1.088301 2.165158 3.379497 20 H 4.007772 3.379488 2.165156 1.088302 2.151439 21 H 3.538831 3.812034 3.386216 2.140714 1.089076 22 H 1.095522 2.145213 3.382014 3.843268 3.326141 23 H 2.183236 3.278643 3.486187 2.989636 2.124948 16 17 18 19 20 16 H 0.000000 17 H 2.909533 0.000000 18 H 4.214412 2.573980 0.000000 19 H 4.924699 3.845648 2.468693 0.000000 20 H 4.285001 4.524712 4.273565 2.488654 0.000000 21 H 2.487137 4.218252 4.889773 4.273569 2.468681 22 H 2.367323 1.748743 2.487129 4.285022 4.924722 23 H 1.748740 2.284046 4.218311 4.524843 3.845753 21 22 23 21 H 0.000000 22 H 4.214467 0.000000 23 H 2.574002 2.909460 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403113 -0.000058 0.418887 2 6 0 0.758476 0.694669 -0.971731 3 6 0 0.758511 -0.694522 -0.971869 4 1 0 3.486708 -0.000057 0.241579 5 1 0 2.198107 -0.000160 1.498241 6 1 0 0.506428 1.344676 -1.793016 7 1 0 0.506313 -1.344436 -1.793174 8 8 0 1.815498 -1.147856 -0.186134 9 8 0 1.815517 1.147845 -0.185936 10 6 0 -0.790828 -0.779211 1.416449 11 6 0 -0.790801 0.778984 1.416562 12 6 0 -1.194190 1.364635 0.078665 13 6 0 -2.110168 0.703996 -0.725707 14 6 0 -2.110228 -0.703794 -0.725798 15 6 0 -1.194372 -1.364646 0.078515 16 1 0 0.183063 -1.183815 1.713110 17 1 0 -1.504770 1.141870 2.168955 18 1 0 -1.089360 2.444888 -0.011630 19 1 0 -2.650170 1.244503 -1.500723 20 1 0 -2.650277 -1.244151 -1.500887 21 1 0 -1.089585 -2.444886 -0.011975 22 1 0 0.183073 1.183508 1.713376 23 1 0 -1.504728 -1.142176 2.168872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100633 1.0129597 0.9488561 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5605904524 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000345 0.000009 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668683 A.U. after 9 cycles NFock= 9 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 0.000095825 0.000000531 -0.000003451 2 6 0.000059763 -0.000131841 -0.000035753 3 6 0.000049085 0.000130753 -0.000033214 4 1 -0.000003191 0.000000314 -0.000014718 5 1 -0.000016370 0.000000376 0.000010665 6 1 -0.000024849 0.000017746 0.000032968 7 1 -0.000021812 -0.000017814 0.000030586 8 8 -0.000011812 -0.000069908 -0.000021089 9 8 -0.000012751 0.000070305 -0.000019770 10 6 0.000006238 -0.000002235 -0.000033922 11 6 0.000006505 0.000002211 -0.000037244 12 6 -0.000108016 -0.000010599 0.000024017 13 6 0.000035956 0.000052986 0.000005786 14 6 0.000030636 -0.000052749 0.000003603 15 6 -0.000100382 0.000009870 0.000022655 16 1 -0.000004487 0.000010494 0.000046225 17 1 -0.000012209 0.000000439 -0.000006384 18 1 0.000029477 -0.000006027 -0.000014658 19 1 -0.000004832 0.000004521 0.000008000 20 1 -0.000005032 -0.000004343 0.000008268 21 1 0.000027107 0.000005610 -0.000013478 22 1 -0.000002952 -0.000010430 0.000047317 23 1 -0.000011895 -0.000000211 -0.000006409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131841 RMS 0.000039597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050067 RMS 0.000012944 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 --- -0.04018 0.00052 0.00103 0.00208 0.00370 Eigenvalues --- 0.00461 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03319 0.03725 Eigenvalues --- 0.04103 0.04284 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16190 Eigenvalues --- 0.16905 0.18893 0.23026 0.23903 0.25515 Eigenvalues --- 0.26021 0.27565 0.28223 0.29801 0.30386 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36040 0.36144 0.38803 0.38924 Eigenvalues --- 0.40703 0.40977 0.43194 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.56750 0.56574 -0.16987 0.16878 0.14645 D23 R5 D19 D15 D94 1 -0.14547 -0.13203 -0.11857 0.11716 -0.10488 RFO step: Lambda0=2.287673923D-07 Lambda=-1.00807733D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119325 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R2 2.07615 0.00005 0.00000 0.00002 0.00001 2.07616 R3 2.69164 0.00003 0.00000 0.00029 0.00029 2.69193 R4 2.69162 0.00003 0.00000 0.00038 0.00038 2.69200 R5 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R6 2.03578 -0.00001 0.00000 -0.00006 -0.00006 2.03572 R7 2.63221 0.00002 0.00000 -0.00009 -0.00009 2.63212 R8 4.37711 0.00004 0.00000 -0.00040 -0.00040 4.37671 R9 2.03577 -0.00001 0.00000 0.00001 0.00001 2.03577 R10 2.63216 0.00002 0.00000 0.00019 0.00019 2.63235 R11 4.37753 0.00004 0.00000 -0.00296 -0.00296 4.37457 R12 4.43487 0.00002 0.00000 0.00882 0.00882 4.44368 R13 4.43491 0.00001 0.00000 0.00870 0.00871 4.44361 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 2.86320 -0.00001 0.00000 0.00000 0.00000 2.86320 R16 2.07024 0.00002 0.00000 0.00001 0.00001 2.07026 R17 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R18 2.86322 -0.00001 0.00000 -0.00012 -0.00012 2.86310 R19 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R20 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R21 2.62017 -0.00004 0.00000 0.00010 0.00010 2.62027 R22 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R23 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R24 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R25 2.62014 -0.00004 0.00000 0.00026 0.00026 2.62040 R26 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R27 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 A1 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A2 1.91616 0.00000 0.00000 0.00001 0.00001 1.91618 A3 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A4 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A5 1.91800 -0.00001 0.00000 -0.00014 -0.00014 1.91786 A6 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A7 2.21844 0.00001 0.00000 0.00019 0.00019 2.21863 A8 1.90221 0.00002 0.00000 0.00023 0.00023 1.90244 A9 1.86430 0.00000 0.00000 -0.00023 -0.00023 1.86407 A10 1.99471 -0.00002 0.00000 -0.00007 -0.00007 1.99464 A11 1.54475 -0.00002 0.00000 -0.00094 -0.00094 1.54381 A12 1.86483 0.00000 0.00000 0.00067 0.00067 1.86550 A13 2.21851 0.00001 0.00000 -0.00024 -0.00024 2.21827 A14 1.90226 0.00002 0.00000 -0.00004 -0.00004 1.90222 A15 1.86421 0.00000 0.00000 0.00034 0.00034 1.86455 A16 1.99475 -0.00002 0.00000 -0.00034 -0.00034 1.99441 A17 1.54461 -0.00002 0.00000 -0.00008 -0.00008 1.54452 A18 1.86481 0.00000 0.00000 0.00080 0.00080 1.86561 A19 1.82370 0.00001 0.00000 -0.00011 -0.00011 1.82358 A20 1.82371 0.00001 0.00000 -0.00025 -0.00026 1.82346 A21 1.05729 -0.00001 0.00000 -0.00246 -0.00246 1.05483 A22 1.86545 -0.00001 0.00000 0.00003 0.00003 1.86548 A23 1.86546 -0.00002 0.00000 -0.00002 -0.00002 1.86544 A24 1.96759 0.00000 0.00000 -0.00004 -0.00004 1.96754 A25 1.94904 -0.00001 0.00000 -0.00015 -0.00016 1.94888 A26 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A27 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A28 1.87966 -0.00001 0.00000 -0.00030 -0.00030 1.87936 A29 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84428 A30 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A31 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A32 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A33 1.87965 -0.00001 0.00000 -0.00020 -0.00020 1.87945 A34 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A35 1.84433 0.00000 0.00000 -0.00011 -0.00011 1.84422 A36 1.63503 0.00000 0.00000 0.00063 0.00063 1.63566 A37 1.72746 0.00000 0.00000 -0.00031 -0.00031 1.72715 A38 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A39 2.09899 0.00000 0.00000 -0.00020 -0.00020 2.09879 A40 2.01638 0.00000 0.00000 0.00009 0.00009 2.01647 A41 2.08071 0.00000 0.00000 0.00019 0.00019 2.08090 A42 2.06750 0.00000 0.00000 -0.00002 -0.00002 2.06748 A43 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A44 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A45 2.06753 0.00000 0.00000 -0.00021 -0.00021 2.06732 A46 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A47 2.09934 0.00000 0.00000 0.00009 0.00009 2.09942 A48 1.63493 0.00000 0.00000 0.00121 0.00121 1.63614 A49 1.72738 0.00000 0.00000 0.00020 0.00020 1.72758 A50 1.73975 -0.00001 0.00000 -0.00048 -0.00048 1.73926 A51 2.09904 0.00000 0.00000 -0.00047 -0.00047 2.09856 A52 2.01640 0.00000 0.00000 -0.00003 -0.00003 2.01637 A53 2.08073 0.00000 0.00000 0.00010 0.00010 2.08082 A54 2.15583 0.00001 0.00000 -0.00004 -0.00004 2.15578 A55 2.15579 0.00001 0.00000 0.00013 0.00013 2.15592 D1 -2.59364 0.00000 0.00000 -0.00137 -0.00137 -2.59502 D2 2.59365 0.00000 0.00000 0.00126 0.00126 2.59491 D3 -0.48151 0.00001 0.00000 -0.00125 -0.00125 -0.48276 D4 -1.57740 0.00001 0.00000 0.00138 0.00138 -1.57602 D5 1.57738 -0.00001 0.00000 -0.00136 -0.00136 1.57603 D6 0.48149 -0.00001 0.00000 0.00128 0.00128 0.48277 D7 -2.24129 0.00000 0.00000 0.00105 0.00105 -2.24024 D8 1.92705 -0.00002 0.00000 0.00080 0.00080 1.92785 D9 -0.15873 0.00000 0.00000 0.00099 0.00099 -0.15774 D10 2.24131 0.00000 0.00000 -0.00122 -0.00122 2.24010 D11 -1.92700 0.00002 0.00000 -0.00107 -0.00107 -1.92807 D12 0.15876 0.00000 0.00000 -0.00120 -0.00120 0.15756 D13 -0.00024 0.00000 0.00000 0.00139 0.00139 0.00115 D14 2.50780 0.00002 0.00000 0.00023 0.00023 2.50804 D15 -1.76657 0.00002 0.00000 0.00132 0.00132 -1.76525 D16 -2.50799 -0.00001 0.00000 0.00081 0.00081 -2.50719 D17 0.00005 0.00000 0.00000 -0.00035 -0.00035 -0.00030 D18 2.00887 0.00001 0.00000 0.00074 0.00074 2.00961 D19 1.76633 -0.00002 0.00000 0.00003 0.00003 1.76636 D20 -2.00881 -0.00001 0.00000 -0.00113 -0.00113 -2.00994 D21 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D22 -0.09919 0.00000 0.00000 0.00096 0.00096 -0.09823 D23 -2.69605 -0.00002 0.00000 0.00037 0.00037 -2.69568 D24 1.90933 0.00001 0.00000 0.00116 0.00116 1.91049 D25 1.13295 0.00000 0.00000 -0.00018 -0.00018 1.13277 D26 -0.98638 0.00000 0.00000 -0.00006 -0.00006 -0.98645 D27 -3.11370 0.00000 0.00000 -0.00003 -0.00003 -3.11373 D28 -2.90738 0.00001 0.00000 -0.00037 -0.00037 -2.90775 D29 1.25647 0.00000 0.00000 -0.00025 -0.00025 1.25622 D30 -0.87084 0.00001 0.00000 -0.00022 -0.00022 -0.87106 D31 -0.90090 -0.00002 0.00000 -0.00067 -0.00067 -0.90157 D32 -3.02023 -0.00002 0.00000 -0.00055 -0.00055 -3.02078 D33 1.13564 -0.00002 0.00000 -0.00051 -0.00051 1.13512 D34 0.09911 0.00000 0.00000 -0.00040 -0.00040 0.09871 D35 2.69623 0.00002 0.00000 -0.00137 -0.00137 2.69486 D36 -1.90932 -0.00001 0.00000 -0.00120 -0.00120 -1.91051 D37 -1.13298 0.00000 0.00000 0.00038 0.00038 -1.13260 D38 0.98636 0.00000 0.00000 0.00020 0.00020 0.98656 D39 3.11367 0.00000 0.00000 0.00022 0.00022 3.11389 D40 2.90735 -0.00001 0.00000 0.00059 0.00059 2.90794 D41 -1.25649 0.00000 0.00000 0.00041 0.00041 -1.25608 D42 0.87081 -0.00001 0.00000 0.00043 0.00043 0.87125 D43 0.90087 0.00002 0.00000 0.00089 0.00089 0.90176 D44 3.02021 0.00002 0.00000 0.00071 0.00071 3.02092 D45 -1.13566 0.00002 0.00000 0.00073 0.00073 -1.13494 D46 -1.27102 0.00001 0.00000 0.00454 0.00454 -1.26648 D47 0.45133 0.00001 0.00000 0.00387 0.00387 0.45520 D48 1.27093 -0.00001 0.00000 -0.00388 -0.00387 1.26706 D49 -0.45139 -0.00001 0.00000 -0.00345 -0.00345 -0.45484 D50 -0.00010 0.00000 0.00000 0.00061 0.00061 0.00051 D51 2.08943 -0.00001 0.00000 0.00023 0.00023 2.08965 D52 -2.15955 -0.00001 0.00000 -0.00006 -0.00006 -2.15960 D53 2.15935 0.00001 0.00000 0.00130 0.00130 2.16064 D54 -2.03431 0.00000 0.00000 0.00091 0.00091 -2.03340 D55 -0.00010 0.00000 0.00000 0.00063 0.00063 0.00053 D56 -2.08964 0.00001 0.00000 0.00109 0.00109 -2.08855 D57 -0.00011 0.00000 0.00000 0.00071 0.00071 0.00059 D58 2.03410 0.00000 0.00000 0.00042 0.00042 2.03452 D59 1.22261 0.00000 0.00000 -0.00060 -0.00060 1.22201 D60 -0.56836 0.00000 0.00000 -0.00148 -0.00148 -0.56984 D61 3.01256 -0.00001 0.00000 -0.00054 -0.00054 3.01203 D62 -0.95802 0.00000 0.00000 -0.00085 -0.00084 -0.95887 D63 -2.74900 0.00000 0.00000 -0.00173 -0.00173 -2.75072 D64 0.83193 -0.00001 0.00000 -0.00078 -0.00078 0.83115 D65 -2.95509 0.00000 0.00000 -0.00096 -0.00096 -2.95605 D66 1.53712 0.00000 0.00000 -0.00184 -0.00184 1.53528 D67 -1.16514 -0.00001 0.00000 -0.00090 -0.00090 -1.16603 D68 -0.41723 -0.00001 0.00000 -0.00412 -0.00412 -0.42134 D69 1.77412 -0.00001 0.00000 -0.00382 -0.00382 1.77030 D70 -2.48936 -0.00001 0.00000 -0.00389 -0.00388 -2.49324 D71 -1.22257 0.00000 0.00000 0.00037 0.00037 -1.22221 D72 0.56855 0.00000 0.00000 0.00035 0.00035 0.56890 D73 -3.01258 0.00001 0.00000 0.00060 0.00060 -3.01198 D74 2.95513 0.00000 0.00000 0.00070 0.00070 2.95583 D75 -1.53693 0.00000 0.00000 0.00068 0.00068 -1.53625 D76 1.16513 0.00001 0.00000 0.00093 0.00093 1.16606 D77 0.95806 0.00000 0.00000 0.00061 0.00061 0.95867 D78 2.74918 0.00000 0.00000 0.00059 0.00059 2.74977 D79 -0.83195 0.00001 0.00000 0.00084 0.00084 -0.83111 D80 0.41737 0.00001 0.00000 0.00317 0.00317 0.42054 D81 -1.77397 0.00001 0.00000 0.00290 0.00290 -1.77108 D82 2.48951 0.00001 0.00000 0.00289 0.00289 2.49240 D83 1.13879 0.00000 0.00000 -0.00005 -0.00005 1.13874 D84 -1.75989 0.00000 0.00000 -0.00030 -0.00030 -1.76019 D85 -0.60020 0.00000 0.00000 -0.00056 -0.00056 -0.60076 D86 2.78430 0.00000 0.00000 -0.00080 -0.00080 2.78350 D87 2.99692 -0.00001 0.00000 -0.00079 -0.00079 2.99613 D88 0.09824 -0.00001 0.00000 -0.00103 -0.00103 0.09721 D89 0.00005 0.00000 0.00000 -0.00034 -0.00034 -0.00029 D90 -2.89995 0.00000 0.00000 -0.00024 -0.00024 -2.90018 D91 2.90000 0.00000 0.00000 -0.00010 -0.00010 2.89990 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 -1.13876 0.00000 0.00000 -0.00008 -0.00008 -1.13885 D94 0.60008 0.00000 0.00000 0.00135 0.00135 0.60143 D95 -2.99683 0.00001 0.00000 0.00033 0.00033 -2.99650 D96 1.75997 0.00000 0.00000 -0.00018 -0.00018 1.75978 D97 -2.78438 0.00000 0.00000 0.00125 0.00125 -2.78313 D98 -0.09810 0.00001 0.00000 0.00023 0.00023 -0.09787 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006621 0.001800 NO RMS Displacement 0.001193 0.001200 YES Predicted change in Energy=-3.896525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431912 -0.000445 0.334547 2 6 0 0.739962 0.694865 -0.997989 3 6 0 0.739570 -0.694351 -0.998391 4 1 0 3.508523 -0.000451 0.118873 5 1 0 2.265126 -0.000795 1.420472 6 1 0 0.459757 1.345259 -1.809750 7 1 0 0.459844 -1.343824 -1.811091 8 8 0 1.823020 -1.148131 -0.249655 9 8 0 1.823269 1.147860 -0.248793 10 6 0 -0.729523 -0.779539 1.440274 11 6 0 -0.729416 0.778619 1.440947 12 6 0 -1.176270 1.364638 0.117166 13 6 0 -2.118416 0.704225 -0.656681 14 6 0 -2.118349 -0.703531 -0.657336 15 6 0 -1.175791 -1.364413 0.115732 16 1 0 0.253245 -1.184130 1.706105 17 1 0 -1.418743 1.141143 2.216176 18 1 0 -1.073914 2.444830 0.023498 19 1 0 -2.684035 1.245053 -1.412976 20 1 0 -2.683906 -1.243729 -1.414118 21 1 0 -1.073528 -2.444555 0.021335 22 1 0 0.253553 1.182867 1.706608 23 1 0 -1.419350 -1.142646 2.214770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263140 0.000000 3 C 2.263239 1.389217 0.000000 4 H 1.098001 3.065253 3.065433 0.000000 5 H 1.098659 2.942621 2.942659 1.800054 0.000000 6 H 3.209100 1.077257 2.212828 3.850390 3.937709 7 H 3.208969 2.212658 1.077285 3.850177 3.937737 8 O 1.424508 2.264874 1.392978 2.072173 2.073924 9 O 1.424547 1.392857 2.264960 2.072167 2.073907 10 C 3.438646 3.205991 2.848258 4.507118 3.094310 11 C 3.438758 2.848595 3.205921 4.507212 3.094380 12 C 3.863895 2.316055 3.025615 4.879627 3.925076 13 C 4.710051 2.878698 3.200135 5.723679 4.901740 14 C 4.709887 3.200234 2.878211 5.723505 4.901630 15 C 3.863135 3.025081 2.314921 4.878853 3.924502 16 H 2.833527 3.328609 2.791181 3.810149 2.351496 17 H 4.435233 3.897438 4.284949 5.475387 3.938027 18 H 4.285667 2.719551 3.766622 5.194923 4.368273 19 H 5.547793 3.492660 3.956544 6.499663 5.837359 20 H 5.547538 3.956537 3.492110 6.499384 5.837183 21 H 4.284843 3.766129 2.718525 5.194069 4.367626 22 H 2.833378 2.790982 3.328240 3.809984 2.351459 23 H 4.435322 4.284962 3.896961 5.475521 3.938286 6 7 8 9 10 6 H 0.000000 7 H 2.689084 0.000000 8 O 3.241817 2.081977 0.000000 9 O 2.081999 3.241634 2.295991 0.000000 10 C 4.061010 3.507761 3.083374 3.617258 0.000000 11 C 3.507455 4.061386 3.617379 3.083466 1.558158 12 C 2.527838 3.705511 3.929925 3.029547 2.558845 13 C 2.896112 3.489211 4.373993 3.987489 2.920240 14 C 3.488872 2.896240 3.987263 4.373890 2.516860 15 C 3.704703 2.527523 3.028722 3.929218 1.515139 16 H 4.336092 3.526876 2.508085 3.424146 1.095533 17 H 4.447302 5.091466 4.672272 4.072684 2.183132 18 H 2.630969 4.480182 4.623442 3.185898 3.538702 19 H 3.170315 4.092035 5.233946 4.656239 4.007508 20 H 4.091699 3.170295 4.655911 5.233766 3.490364 21 H 4.479568 2.630708 3.184987 4.622753 2.214499 22 H 3.526140 4.336004 3.423995 2.507754 2.210975 23 H 5.090921 4.447404 4.072639 4.672274 1.098887 11 12 13 14 15 11 C 0.000000 12 C 1.515088 0.000000 13 C 2.516923 1.386587 0.000000 14 C 2.920393 2.400977 1.407756 0.000000 15 C 2.558913 2.729052 2.400922 1.386656 0.000000 16 H 2.210953 3.326328 3.843620 3.382497 2.145678 17 H 1.098897 2.124755 2.988937 3.485590 3.278521 18 H 2.214520 1.089067 2.140873 3.386231 3.811722 19 H 3.490411 2.151509 1.088302 2.165173 3.379506 20 H 4.007658 3.379552 2.165182 1.088296 2.151608 21 H 3.538724 3.811783 3.386195 2.140890 1.089071 22 H 1.095546 2.145637 3.382377 3.843521 3.326041 23 H 2.183134 3.278034 3.484948 2.988380 2.124727 16 17 18 19 20 16 H 0.000000 17 H 2.909056 0.000000 18 H 4.214483 2.574169 0.000000 19 H 4.925160 3.844802 2.468889 0.000000 20 H 4.285581 4.524078 4.273673 2.488782 0.000000 21 H 2.487458 4.218261 4.889386 4.273663 2.468973 22 H 2.366997 1.748706 2.487485 4.285451 4.925035 23 H 1.748724 2.283789 4.217937 4.523392 3.844236 21 22 23 21 H 0.000000 22 H 4.214200 0.000000 23 H 2.574047 2.909441 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404477 0.000318 0.418525 2 6 0 0.758594 0.694206 -0.971220 3 6 0 0.758435 -0.695010 -0.970473 4 1 0 3.487785 0.000333 0.239497 5 1 0 2.200950 0.000839 1.498167 6 1 0 0.505984 1.343873 -1.792563 7 1 0 0.506541 -1.345210 -1.791651 8 8 0 1.815935 -1.147966 -0.185035 9 8 0 1.815792 1.148024 -0.186086 10 6 0 -0.792524 -0.778445 1.417024 11 6 0 -0.792687 0.779713 1.416397 12 6 0 -1.194470 1.364548 0.077729 13 6 0 -2.109718 0.703317 -0.727080 14 6 0 -2.109407 -0.704439 -0.726554 15 6 0 -1.193512 -1.364503 0.078595 16 1 0 0.180724 -1.182632 1.716378 17 1 0 -1.507972 1.142752 2.167492 18 1 0 -1.089166 2.444682 -0.013317 19 1 0 -2.649441 1.243412 -1.502579 20 1 0 -2.648882 -1.245370 -1.501634 21 1 0 -1.087934 -2.444704 -0.011374 22 1 0 0.180641 1.184364 1.714911 23 1 0 -1.508170 -1.141038 2.167977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100532 1.0126914 0.9486256 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5222699758 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 0.000193 -0.000059 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668952 A.U. after 9 cycles NFock= 9 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 -0.000045984 -0.000001795 -0.000040157 2 6 -0.000028347 0.000032855 0.000023399 3 6 0.000022741 -0.000028993 0.000006635 4 1 -0.000001066 -0.000001887 -0.000003502 5 1 -0.000010543 0.000000072 -0.000003737 6 1 0.000009011 0.000002017 -0.000007131 7 1 -0.000003492 -0.000002117 0.000003763 8 8 0.000009330 0.000052294 0.000019339 9 8 0.000019782 -0.000053907 0.000015432 10 6 -0.000006596 -0.000007131 0.000006467 11 6 -0.000007334 0.000004693 0.000017645 12 6 0.000030048 -0.000004732 -0.000006690 13 6 -0.000016072 -0.000013821 -0.000007224 14 6 0.000012256 0.000009762 -0.000000469 15 6 -0.000004831 0.000013504 0.000002647 16 1 0.000012100 -0.000005841 -0.000007959 17 1 0.000003807 -0.000001799 0.000000620 18 1 -0.000007465 0.000001252 -0.000000946 19 1 -0.000000497 -0.000001365 -0.000000313 20 1 0.000000728 0.000000403 -0.000001665 21 1 0.000002188 0.000000529 -0.000006872 22 1 0.000006969 0.000004971 -0.000011091 23 1 0.000003268 0.000001037 0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053907 RMS 0.000015992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046337 RMS 0.000006441 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 --- -0.03931 0.00055 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01795 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03725 Eigenvalues --- 0.04110 0.04284 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06154 0.06462 Eigenvalues --- 0.08226 0.08331 0.08876 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18894 0.23009 0.23903 0.25517 Eigenvalues --- 0.26020 0.27563 0.28224 0.29803 0.30386 Eigenvalues --- 0.30981 0.32065 0.33288 0.33981 0.35163 Eigenvalues --- 0.35184 0.36040 0.36144 0.38803 0.38924 Eigenvalues --- 0.40703 0.40976 0.43195 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56699 -0.56305 0.17255 -0.17076 -0.14927 D23 R5 D19 D15 D94 1 0.14762 0.13154 0.11672 -0.11464 0.10635 RFO step: Lambda0=1.155980913D-08 Lambda=-1.42987190D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047557 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R2 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 R3 2.69193 -0.00005 0.00000 -0.00006 -0.00006 2.69187 R4 2.69200 -0.00004 0.00000 -0.00028 -0.00028 2.69172 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R6 2.03572 0.00000 0.00000 0.00008 0.00008 2.03580 R7 2.63212 -0.00001 0.00000 0.00030 0.00030 2.63242 R8 4.37671 -0.00001 0.00000 -0.00295 -0.00295 4.37376 R9 2.03577 0.00000 0.00000 -0.00008 -0.00008 2.03569 R10 2.63235 -0.00002 0.00000 -0.00038 -0.00038 2.63197 R11 4.37457 -0.00001 0.00000 0.00339 0.00339 4.37796 R12 4.44368 -0.00001 0.00000 -0.00116 -0.00116 4.44253 R13 4.44361 0.00000 0.00000 -0.00085 -0.00085 4.44276 R14 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R15 2.86320 0.00000 0.00000 -0.00013 -0.00013 2.86307 R16 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R17 2.07660 0.00000 0.00000 0.00002 0.00002 2.07661 R18 2.86310 0.00000 0.00000 0.00015 0.00015 2.86325 R19 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R20 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 R21 2.62027 0.00001 0.00000 0.00016 0.00016 2.62043 R22 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R23 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R24 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R25 2.62040 0.00000 0.00000 -0.00023 -0.00023 2.62017 R26 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R27 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 A1 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A2 1.91618 0.00000 0.00000 -0.00008 -0.00008 1.91610 A3 1.91612 0.00000 0.00000 0.00009 0.00009 1.91621 A4 1.91793 0.00000 0.00000 -0.00012 -0.00012 1.91781 A5 1.91786 0.00000 0.00000 0.00009 0.00009 1.91796 A6 1.87431 0.00001 0.00000 0.00002 0.00002 1.87434 A7 2.21863 0.00000 0.00000 -0.00046 -0.00046 2.21817 A8 1.90244 -0.00001 0.00000 -0.00038 -0.00038 1.90206 A9 1.86407 0.00000 0.00000 0.00069 0.00069 1.86477 A10 1.99464 0.00001 0.00000 -0.00033 -0.00033 1.99431 A11 1.54381 0.00000 0.00000 0.00102 0.00102 1.54483 A12 1.86550 0.00001 0.00000 0.00016 0.00016 1.86566 A13 2.21827 0.00000 0.00000 0.00061 0.00061 2.21888 A14 1.90222 -0.00001 0.00000 0.00030 0.00030 1.90251 A15 1.86455 0.00000 0.00000 -0.00072 -0.00072 1.86383 A16 1.99441 0.00000 0.00000 0.00035 0.00035 1.99476 A17 1.54452 0.00000 0.00000 -0.00108 -0.00108 1.54344 A18 1.86561 0.00001 0.00000 -0.00019 -0.00019 1.86542 A19 1.82358 0.00000 0.00000 -0.00007 -0.00007 1.82351 A20 1.82346 0.00000 0.00000 0.00028 0.00028 1.82373 A21 1.05483 0.00001 0.00000 0.00029 0.00029 1.05512 A22 1.86548 0.00000 0.00000 -0.00005 -0.00005 1.86543 A23 1.86544 0.00001 0.00000 0.00008 0.00008 1.86552 A24 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A25 1.94888 0.00000 0.00000 0.00004 0.00004 1.94893 A26 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A27 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91104 A28 1.87936 0.00000 0.00000 0.00017 0.00017 1.87953 A29 1.84428 0.00000 0.00000 -0.00007 -0.00007 1.84421 A30 1.96751 0.00000 0.00000 0.00003 0.00003 1.96755 A31 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A32 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94889 A33 1.87945 0.00000 0.00000 -0.00008 -0.00008 1.87936 A34 1.91111 -0.00001 0.00000 -0.00006 -0.00006 1.91105 A35 1.84422 0.00000 0.00000 0.00009 0.00009 1.84431 A36 1.63566 0.00000 0.00000 0.00061 0.00061 1.63627 A37 1.72715 0.00000 0.00000 0.00061 0.00061 1.72776 A38 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A39 2.09879 0.00000 0.00000 -0.00026 -0.00026 2.09853 A40 2.01647 0.00000 0.00000 -0.00014 -0.00014 2.01633 A41 2.08090 0.00000 0.00000 -0.00015 -0.00015 2.08075 A42 2.06748 -0.00001 0.00000 -0.00023 -0.00023 2.06725 A43 2.09935 0.00000 0.00000 0.00010 0.00010 2.09945 A44 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A45 2.06732 0.00000 0.00000 0.00024 0.00024 2.06756 A46 2.09055 0.00000 0.00000 -0.00004 -0.00004 2.09052 A47 2.09942 0.00000 0.00000 -0.00011 -0.00011 2.09932 A48 1.63614 0.00000 0.00000 -0.00080 -0.00080 1.63534 A49 1.72758 0.00000 0.00000 -0.00066 -0.00066 1.72692 A50 1.73926 0.00000 0.00000 -0.00004 -0.00004 1.73922 A51 2.09856 0.00001 0.00000 0.00042 0.00042 2.09898 A52 2.01637 0.00000 0.00000 0.00017 0.00017 2.01653 A53 2.08082 0.00000 0.00000 0.00008 0.00008 2.08090 A54 2.15578 -0.00001 0.00000 0.00019 0.00019 2.15597 A55 2.15592 -0.00001 0.00000 -0.00025 -0.00025 2.15567 D1 -2.59502 0.00000 0.00000 0.00031 0.00031 -2.59470 D2 2.59491 0.00000 0.00000 -0.00003 -0.00003 2.59488 D3 -0.48276 0.00000 0.00000 0.00013 0.00013 -0.48263 D4 -1.57602 -0.00001 0.00000 -0.00021 -0.00021 -1.57623 D5 1.57603 0.00001 0.00000 0.00015 0.00015 1.57618 D6 0.48277 0.00000 0.00000 -0.00019 -0.00019 0.48257 D7 -2.24024 0.00000 0.00000 0.00001 0.00001 -2.24023 D8 1.92785 0.00000 0.00000 0.00014 0.00014 1.92799 D9 -0.15774 0.00000 0.00000 0.00008 0.00008 -0.15766 D10 2.24010 0.00000 0.00000 0.00042 0.00042 2.24052 D11 -1.92807 0.00000 0.00000 0.00053 0.00053 -1.92754 D12 0.15756 0.00000 0.00000 0.00045 0.00045 0.15801 D13 0.00115 -0.00001 0.00000 -0.00342 -0.00342 -0.00228 D14 2.50804 -0.00001 0.00000 -0.00121 -0.00121 2.50682 D15 -1.76525 0.00000 0.00000 -0.00166 -0.00166 -1.76690 D16 -2.50719 0.00000 0.00000 -0.00134 -0.00134 -2.50852 D17 -0.00030 0.00000 0.00000 0.00087 0.00087 0.00058 D18 2.00961 0.00001 0.00000 0.00043 0.00043 2.01003 D19 1.76636 0.00000 0.00000 -0.00169 -0.00169 1.76467 D20 -2.00994 0.00000 0.00000 0.00052 0.00052 -2.00942 D21 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D22 -0.09823 0.00000 0.00000 -0.00081 -0.00081 -0.09904 D23 -2.69568 0.00001 0.00000 0.00103 0.00103 -2.69465 D24 1.91049 0.00000 0.00000 -0.00011 -0.00011 1.91038 D25 1.13277 0.00000 0.00000 -0.00018 -0.00018 1.13259 D26 -0.98645 0.00000 0.00000 -0.00016 -0.00016 -0.98660 D27 -3.11373 0.00000 0.00000 -0.00018 -0.00018 -3.11391 D28 -2.90775 0.00000 0.00000 -0.00015 -0.00015 -2.90790 D29 1.25622 0.00000 0.00000 -0.00013 -0.00013 1.25609 D30 -0.87106 0.00000 0.00000 -0.00015 -0.00015 -0.87121 D31 -0.90157 0.00001 0.00000 -0.00015 -0.00015 -0.90172 D32 -3.02078 0.00001 0.00000 -0.00013 -0.00013 -3.02091 D33 1.13512 0.00001 0.00000 -0.00016 -0.00016 1.13497 D34 0.09871 0.00000 0.00000 -0.00059 -0.00059 0.09812 D35 2.69486 0.00000 0.00000 0.00142 0.00142 2.69628 D36 -1.91051 0.00000 0.00000 0.00021 0.00021 -1.91031 D37 -1.13260 0.00000 0.00000 -0.00027 -0.00027 -1.13287 D38 0.98656 0.00000 0.00000 -0.00014 -0.00013 0.98643 D39 3.11389 0.00000 0.00000 -0.00026 -0.00026 3.11363 D40 2.90794 -0.00001 0.00000 -0.00038 -0.00038 2.90756 D41 -1.25608 0.00000 0.00000 -0.00024 -0.00024 -1.25632 D42 0.87125 0.00000 0.00000 -0.00037 -0.00037 0.87088 D43 0.90176 -0.00001 0.00000 -0.00038 -0.00038 0.90138 D44 3.02092 0.00000 0.00000 -0.00024 -0.00024 3.02068 D45 -1.13494 -0.00001 0.00000 -0.00036 -0.00036 -1.13530 D46 -1.26648 0.00000 0.00000 -0.00129 -0.00130 -1.26777 D47 0.45520 0.00000 0.00000 -0.00088 -0.00088 0.45431 D48 1.26706 0.00000 0.00000 -0.00034 -0.00034 1.26672 D49 -0.45484 0.00000 0.00000 -0.00016 -0.00016 -0.45500 D50 0.00051 0.00000 0.00000 -0.00150 -0.00150 -0.00099 D51 2.08965 0.00000 0.00000 -0.00157 -0.00157 2.08808 D52 -2.15960 0.00001 0.00000 -0.00145 -0.00145 -2.16105 D53 2.16064 -0.00001 0.00000 -0.00161 -0.00161 2.15903 D54 -2.03340 0.00000 0.00000 -0.00168 -0.00168 -2.03508 D55 0.00053 0.00000 0.00000 -0.00156 -0.00156 -0.00103 D56 -2.08855 0.00000 0.00000 -0.00168 -0.00168 -2.09023 D57 0.00059 0.00000 0.00000 -0.00175 -0.00175 -0.00115 D58 2.03452 0.00000 0.00000 -0.00162 -0.00162 2.03290 D59 1.22201 0.00000 0.00000 0.00034 0.00034 1.22236 D60 -0.56984 0.00000 0.00000 0.00153 0.00153 -0.56832 D61 3.01203 0.00000 0.00000 -0.00008 -0.00008 3.01195 D62 -0.95887 0.00000 0.00000 0.00039 0.00039 -0.95848 D63 -2.75072 0.00000 0.00000 0.00157 0.00157 -2.74915 D64 0.83115 0.00000 0.00000 -0.00004 -0.00004 0.83111 D65 -2.95605 0.00000 0.00000 0.00041 0.00041 -2.95564 D66 1.53528 0.00000 0.00000 0.00160 0.00160 1.53688 D67 -1.16603 0.00000 0.00000 -0.00001 -0.00001 -1.16604 D68 -0.42134 0.00000 0.00000 0.00154 0.00154 -0.41980 D69 1.77030 0.00000 0.00000 0.00145 0.00145 1.77175 D70 -2.49324 0.00000 0.00000 0.00158 0.00158 -2.49166 D71 -1.22221 0.00000 0.00000 0.00021 0.00021 -1.22199 D72 0.56890 0.00000 0.00000 0.00125 0.00125 0.57016 D73 -3.01198 0.00000 0.00000 -0.00008 -0.00008 -3.01206 D74 2.95583 0.00000 0.00000 0.00022 0.00022 2.95605 D75 -1.53625 0.00000 0.00000 0.00126 0.00126 -1.53499 D76 1.16606 0.00000 0.00000 -0.00008 -0.00008 1.16598 D77 0.95867 0.00000 0.00000 0.00019 0.00019 0.95885 D78 2.74977 0.00000 0.00000 0.00123 0.00123 2.75100 D79 -0.83111 0.00000 0.00000 -0.00011 -0.00011 -0.83122 D80 0.42054 0.00000 0.00000 0.00081 0.00081 0.42135 D81 -1.77108 0.00000 0.00000 0.00081 0.00081 -1.77026 D82 2.49240 0.00000 0.00000 0.00089 0.00089 2.49329 D83 1.13874 0.00000 0.00000 0.00019 0.00019 1.13893 D84 -1.76019 0.00000 0.00000 0.00062 0.00062 -1.75957 D85 -0.60076 0.00000 0.00000 -0.00085 -0.00085 -0.60161 D86 2.78350 0.00000 0.00000 -0.00042 -0.00042 2.78308 D87 2.99613 0.00000 0.00000 0.00054 0.00054 2.99667 D88 0.09721 0.00000 0.00000 0.00097 0.00097 0.09817 D89 -0.00029 0.00000 0.00000 0.00085 0.00085 0.00057 D90 -2.90018 0.00000 0.00000 0.00042 0.00042 -2.89976 D91 2.89990 0.00000 0.00000 0.00044 0.00044 2.90033 D92 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D93 -1.13885 0.00000 0.00000 0.00012 0.00012 -1.13872 D94 0.60143 0.00000 0.00000 -0.00113 -0.00113 0.60030 D95 -2.99650 0.00000 0.00000 0.00056 0.00056 -2.99594 D96 1.75978 0.00000 0.00000 0.00057 0.00057 1.76035 D97 -2.78313 0.00000 0.00000 -0.00069 -0.00069 -2.78381 D98 -0.09787 0.00000 0.00000 0.00101 0.00101 -0.09686 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002000 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-6.571382D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431731 -0.000003 0.334629 2 6 0 0.739530 0.695153 -0.997787 3 6 0 0.740062 -0.694064 -0.998697 4 1 0 3.508399 0.000087 0.119218 5 1 0 2.264685 -0.000619 1.420515 6 1 0 0.460155 1.345288 -1.810094 7 1 0 0.459502 -1.343926 -1.810742 8 8 0 1.823190 -1.147723 -0.249794 9 8 0 1.823098 1.148143 -0.248669 10 6 0 -0.729392 -0.779837 1.440305 11 6 0 -0.729341 0.778341 1.440862 12 6 0 -1.175407 1.364324 0.116707 13 6 0 -2.118231 0.704301 -0.656799 14 6 0 -2.118588 -0.703454 -0.657215 15 6 0 -1.176791 -1.364726 0.116230 16 1 0 0.253662 -1.184425 1.705196 17 1 0 -1.419200 1.140916 2.215568 18 1 0 -1.073038 2.444539 0.023227 19 1 0 -2.683654 1.245198 -1.413178 20 1 0 -2.684304 -1.243579 -1.413944 21 1 0 -1.074586 -2.444846 0.021572 22 1 0 0.253456 1.182634 1.707049 23 1 0 -1.418397 -1.142902 2.215566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263210 0.000000 3 C 2.263012 1.389217 0.000000 4 H 1.098005 3.065526 3.065169 0.000000 5 H 1.098659 2.942512 2.942435 1.800055 0.000000 6 H 3.208856 1.077297 2.212616 3.850143 3.937592 7 H 3.209118 2.212951 1.077243 3.850569 3.937535 8 O 1.424477 2.264951 1.392777 2.072092 2.073812 9 O 1.424398 1.393017 2.264781 2.072103 2.073844 10 C 3.438511 3.205872 2.848751 4.506930 3.093876 11 C 3.438306 2.848071 3.206021 4.506757 3.093766 12 C 3.862684 2.314492 3.024915 4.878441 3.923929 13 C 4.709685 2.878047 3.200338 5.723380 4.901235 14 C 4.709990 3.200145 2.878990 5.723705 4.901431 15 C 3.864143 3.025958 2.316717 4.879931 3.925010 16 H 2.832895 3.327911 2.790712 3.809423 2.350883 17 H 4.435008 3.896725 4.284981 5.475162 3.937794 18 H 4.284409 2.718129 3.765965 5.193662 4.367105 19 H 5.547298 3.491888 3.956560 6.499235 5.836774 20 H 5.547775 3.956578 3.492948 6.499758 5.837089 21 H 4.285969 3.766922 2.720136 5.195285 4.368297 22 H 2.833205 2.791065 3.328640 3.809761 2.351007 23 H 4.434820 4.284942 3.897678 5.474890 3.937260 6 7 8 9 10 6 H 0.000000 7 H 2.689215 0.000000 8 O 3.241529 2.081995 0.000000 9 O 2.081952 3.241894 2.295867 0.000000 10 C 4.061560 3.507274 3.083415 3.617312 0.000000 11 C 3.507855 4.060824 3.617106 3.083215 1.558178 12 C 2.527447 3.704404 3.928905 3.028410 2.558958 13 C 2.896382 3.488772 4.373837 3.987184 2.920512 14 C 3.489469 2.896098 3.987604 4.374038 2.517001 15 C 3.706008 2.528065 3.030009 3.930267 1.515069 16 H 4.335822 3.525568 2.507339 3.423681 1.095561 17 H 4.447437 5.090691 4.672149 4.072470 2.183154 18 H 2.630608 4.479352 4.622448 3.184678 3.538758 19 H 3.170346 4.091583 5.233658 4.655782 4.007777 20 H 4.092285 3.170337 4.656387 5.234012 3.490484 21 H 4.480575 2.631127 3.186421 4.623762 2.214547 22 H 3.526964 4.335991 3.424013 2.507947 2.210981 23 H 5.091757 4.447255 4.072581 4.672112 1.098897 11 12 13 14 15 11 C 0.000000 12 C 1.515169 0.000000 13 C 2.516879 1.386672 0.000000 14 C 2.920214 2.400886 1.407756 0.000000 15 C 2.558827 2.729051 2.400991 1.386535 0.000000 16 H 2.211022 3.325907 3.843460 3.382291 2.145581 17 H 1.098879 2.124749 2.988272 3.484785 3.277839 18 H 2.214505 1.089074 2.140862 3.386154 3.811813 19 H 3.490392 2.151638 1.088293 2.165185 3.379561 20 H 4.007488 3.379471 2.165167 1.088306 2.151443 21 H 3.538716 3.811692 3.386224 2.140827 1.089066 22 H 1.095536 2.145658 3.382526 3.843653 3.326463 23 H 2.183149 3.278786 3.486031 2.989357 2.124804 16 17 18 19 20 16 H 0.000000 17 H 2.909667 0.000000 18 H 4.214088 2.574027 0.000000 19 H 4.924952 3.844153 2.468960 0.000000 20 H 4.285345 4.523236 4.273624 2.488778 0.000000 21 H 2.487467 4.217828 4.889386 4.273644 2.468794 22 H 2.367060 1.748745 2.487418 4.285597 4.925195 23 H 1.748710 2.283819 4.218455 4.524564 3.845257 21 22 23 21 H 0.000000 22 H 4.214634 0.000000 23 H 2.574272 2.908918 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404310 -0.000616 0.418547 2 6 0 0.758371 0.695382 -0.970189 3 6 0 0.758689 -0.693835 -0.971634 4 1 0 3.487661 -0.000646 0.239757 5 1 0 2.200550 -0.001626 1.498146 6 1 0 0.506807 1.345888 -1.791241 7 1 0 0.505703 -1.343325 -1.792982 8 8 0 1.815728 -1.147992 -0.186625 9 8 0 1.816002 1.147873 -0.184591 10 6 0 -0.792614 -0.780285 1.416120 11 6 0 -0.792308 0.777893 1.417298 12 6 0 -1.193128 1.364479 0.079017 13 6 0 -2.109305 0.704938 -0.726268 14 6 0 -2.109896 -0.702817 -0.727256 15 6 0 -1.194976 -1.364570 0.077407 16 1 0 0.180824 -1.185163 1.714021 17 1 0 -1.507968 1.140296 2.168317 18 1 0 -1.087459 2.444712 -0.010510 19 1 0 -2.648667 1.246238 -1.501164 20 1 0 -2.649730 -1.242538 -1.502942 21 1 0 -1.089811 -2.444673 -0.014162 22 1 0 0.180972 1.181896 1.716808 23 1 0 -1.507568 -1.143523 2.167434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100693 1.0127098 0.9486509 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5288994175 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000630 -0.000013 0.000146 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668930 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000178 0.000003174 -0.000000293 2 6 0.000047705 0.000000991 -0.000017023 3 6 -0.000053984 -0.000008264 0.000017119 4 1 -0.000000097 0.000003752 -0.000000403 5 1 -0.000003832 -0.000000094 0.000002770 6 1 -0.000012931 0.000000207 0.000010335 7 1 0.000011969 -0.000000035 -0.000011286 8 8 0.000012398 0.000001894 -0.000003262 9 8 -0.000009334 0.000001445 0.000003590 10 6 -0.000001057 0.000002231 0.000014532 11 6 0.000000457 0.000002909 -0.000007398 12 6 -0.000031326 -0.000009518 0.000010144 13 6 0.000027201 0.000002919 0.000006622 14 6 -0.000029515 0.000005748 -0.000005980 15 6 0.000037718 -0.000008565 -0.000008756 16 1 -0.000003153 -0.000000294 -0.000007971 17 1 0.000000281 0.000000370 0.000001795 18 1 0.000008725 -0.000001734 -0.000006766 19 1 0.000001607 0.000000690 -0.000001615 20 1 -0.000000836 0.000001221 0.000001027 21 1 -0.000010335 -0.000001843 0.000004977 22 1 0.000006820 0.000001838 -0.000001602 23 1 0.000001343 0.000000958 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053984 RMS 0.000013113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017940 RMS 0.000003537 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 --- -0.03902 0.00089 0.00116 0.00218 0.00464 Eigenvalues --- 0.00512 0.01369 0.01412 0.01473 0.01492 Eigenvalues --- 0.01791 0.01984 0.02296 0.02351 0.02519 Eigenvalues --- 0.02900 0.03112 0.03310 0.03329 0.03728 Eigenvalues --- 0.04109 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05456 0.06146 0.06462 Eigenvalues --- 0.08226 0.08331 0.08879 0.09346 0.11185 Eigenvalues --- 0.11771 0.12151 0.12716 0.15480 0.16202 Eigenvalues --- 0.16906 0.18910 0.23044 0.23905 0.25519 Eigenvalues --- 0.26020 0.27569 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32065 0.33292 0.33991 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38924 Eigenvalues --- 0.40708 0.40981 0.43196 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D23 1 -0.56585 -0.56451 0.17127 -0.17119 0.14924 D35 R5 D19 D15 D85 1 -0.14920 0.13133 0.11583 -0.11564 -0.10628 RFO step: Lambda0=2.573658890D-10 Lambda=-1.31754439D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034810 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R2 2.07616 0.00000 0.00000 0.00001 0.00001 2.07618 R3 2.69187 0.00000 0.00000 -0.00009 -0.00009 2.69178 R4 2.69172 0.00000 0.00000 0.00006 0.00006 2.69178 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R7 2.63242 0.00000 0.00000 -0.00023 -0.00023 2.63219 R8 4.37376 0.00000 0.00000 0.00220 0.00220 4.37595 R9 2.03569 0.00001 0.00000 0.00005 0.00005 2.03575 R10 2.63197 0.00001 0.00000 0.00023 0.00023 2.63220 R11 4.37796 -0.00001 0.00000 -0.00213 -0.00213 4.37583 R12 4.44253 0.00000 0.00000 -0.00099 -0.00099 4.44154 R13 4.44276 -0.00001 0.00000 -0.00134 -0.00134 4.44142 R14 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R15 2.86307 0.00001 0.00000 0.00010 0.00010 2.86317 R16 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R17 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R18 2.86325 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R19 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R20 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R21 2.62043 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R22 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R23 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R24 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R25 2.62017 0.00002 0.00000 0.00012 0.00012 2.62030 R26 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R27 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 A1 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A2 1.91610 0.00000 0.00000 0.00006 0.00006 1.91615 A3 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A4 1.91781 0.00000 0.00000 0.00007 0.00007 1.91789 A5 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A6 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A7 2.21817 0.00000 0.00000 0.00037 0.00037 2.21854 A8 1.90206 0.00001 0.00000 0.00021 0.00021 1.90228 A9 1.86477 0.00000 0.00000 -0.00048 -0.00048 1.86429 A10 1.99431 0.00000 0.00000 0.00022 0.00022 1.99453 A11 1.54483 0.00000 0.00000 -0.00068 -0.00068 1.54415 A12 1.86566 0.00000 0.00000 -0.00011 -0.00011 1.86555 A13 2.21888 0.00000 0.00000 -0.00035 -0.00035 2.21852 A14 1.90251 -0.00001 0.00000 -0.00023 -0.00023 1.90228 A15 1.86383 0.00000 0.00000 0.00047 0.00047 1.86430 A16 1.99476 0.00000 0.00000 -0.00023 -0.00023 1.99452 A17 1.54344 0.00000 0.00000 0.00072 0.00072 1.54417 A18 1.86542 0.00000 0.00000 0.00011 0.00011 1.86553 A19 1.82351 0.00000 0.00000 0.00035 0.00035 1.82386 A20 1.82373 0.00000 0.00000 0.00009 0.00009 1.82382 A21 1.05512 0.00000 0.00000 0.00032 0.00032 1.05544 A22 1.86543 0.00000 0.00000 0.00002 0.00002 1.86546 A23 1.86552 0.00000 0.00000 -0.00006 -0.00006 1.86546 A24 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A25 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A26 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A27 1.91104 0.00000 0.00000 -0.00002 -0.00002 1.91101 A28 1.87953 0.00000 0.00000 -0.00008 -0.00008 1.87945 A29 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A30 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96751 A31 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A32 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A33 1.87936 0.00000 0.00000 0.00011 0.00011 1.87948 A34 1.91105 0.00000 0.00000 -0.00005 -0.00005 1.91099 A35 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A36 1.63627 0.00000 0.00000 -0.00053 -0.00053 1.63574 A37 1.72776 0.00000 0.00000 -0.00042 -0.00042 1.72734 A38 1.73926 0.00000 0.00000 0.00001 0.00001 1.73927 A39 2.09853 0.00000 0.00000 0.00025 0.00025 2.09878 A40 2.01633 0.00000 0.00000 0.00010 0.00010 2.01643 A41 2.08075 0.00000 0.00000 0.00007 0.00007 2.08081 A42 2.06725 0.00001 0.00000 0.00016 0.00016 2.06741 A43 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A44 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A45 2.06756 -0.00001 0.00000 -0.00016 -0.00016 2.06741 A46 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A47 2.09932 0.00000 0.00000 0.00007 0.00007 2.09939 A48 1.63534 0.00000 0.00000 0.00046 0.00046 1.63579 A49 1.72692 0.00000 0.00000 0.00044 0.00044 1.72736 A50 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A51 2.09898 0.00000 0.00000 -0.00022 -0.00022 2.09876 A52 2.01653 0.00000 0.00000 -0.00011 -0.00011 2.01643 A53 2.08090 0.00000 0.00000 -0.00008 -0.00008 2.08082 A54 2.15597 0.00000 0.00000 -0.00026 -0.00026 2.15570 A55 2.15567 0.00000 0.00000 0.00010 0.00010 2.15577 D1 -2.59470 0.00000 0.00000 0.00011 0.00011 -2.59459 D2 2.59488 0.00000 0.00000 -0.00029 -0.00029 2.59459 D3 -0.48263 0.00000 0.00000 0.00023 0.00023 -0.48239 D4 -1.57623 0.00000 0.00000 -0.00017 -0.00017 -1.57640 D5 1.57618 0.00000 0.00000 0.00022 0.00022 1.57639 D6 0.48257 0.00000 0.00000 -0.00018 -0.00018 0.48239 D7 -2.24023 0.00000 0.00000 -0.00049 -0.00049 -2.24072 D8 1.92799 0.00000 0.00000 -0.00058 -0.00058 1.92740 D9 -0.15766 0.00000 0.00000 -0.00053 -0.00053 -0.15819 D10 2.24052 0.00000 0.00000 0.00021 0.00021 2.24073 D11 -1.92754 0.00000 0.00000 0.00014 0.00014 -1.92740 D12 0.15801 0.00000 0.00000 0.00018 0.00018 0.15819 D13 -0.00228 0.00001 0.00000 0.00229 0.00229 0.00002 D14 2.50682 0.00000 0.00000 0.00084 0.00084 2.50766 D15 -1.76690 0.00001 0.00000 0.00109 0.00109 -1.76581 D16 -2.50852 0.00000 0.00000 0.00088 0.00088 -2.50764 D17 0.00058 -0.00001 0.00000 -0.00058 -0.00058 0.00000 D18 2.01003 0.00000 0.00000 -0.00032 -0.00032 2.00972 D19 1.76467 0.00001 0.00000 0.00115 0.00115 1.76582 D20 -2.00942 0.00000 0.00000 -0.00031 -0.00031 -2.00972 D21 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D22 -0.09904 0.00001 0.00000 0.00024 0.00024 -0.09880 D23 -2.69465 0.00000 0.00000 -0.00103 -0.00103 -2.69569 D24 1.91038 0.00000 0.00000 -0.00027 -0.00027 1.91011 D25 1.13259 0.00000 0.00000 0.00017 0.00017 1.13276 D26 -0.98660 0.00000 0.00000 0.00011 0.00011 -0.98650 D27 -3.11391 0.00000 0.00000 0.00016 0.00016 -3.11375 D28 -2.90790 0.00000 0.00000 0.00021 0.00021 -2.90769 D29 1.25609 0.00000 0.00000 0.00015 0.00015 1.25624 D30 -0.87121 0.00000 0.00000 0.00020 0.00020 -0.87101 D31 -0.90172 0.00000 0.00000 0.00021 0.00021 -0.90151 D32 -3.02091 0.00000 0.00000 0.00015 0.00015 -3.02076 D33 1.13497 0.00000 0.00000 0.00020 0.00020 1.13517 D34 0.09812 0.00001 0.00000 0.00068 0.00068 0.09880 D35 2.69628 0.00000 0.00000 -0.00062 -0.00062 2.69567 D36 -1.91031 0.00000 0.00000 0.00019 0.00019 -1.91012 D37 -1.13287 0.00000 0.00000 0.00014 0.00014 -1.13273 D38 0.98643 0.00000 0.00000 0.00009 0.00009 0.98652 D39 3.11363 0.00000 0.00000 0.00015 0.00015 3.11378 D40 2.90756 0.00000 0.00000 0.00016 0.00016 2.90772 D41 -1.25632 0.00000 0.00000 0.00011 0.00011 -1.25622 D42 0.87088 0.00000 0.00000 0.00016 0.00016 0.87104 D43 0.90138 0.00000 0.00000 0.00016 0.00016 0.90154 D44 3.02068 0.00000 0.00000 0.00011 0.00011 3.02079 D45 -1.13530 0.00000 0.00000 0.00016 0.00016 -1.13514 D46 -1.26777 0.00000 0.00000 0.00017 0.00017 -1.26760 D47 0.45431 0.00000 0.00000 0.00014 0.00014 0.45445 D48 1.26672 0.00000 0.00000 0.00102 0.00102 1.26774 D49 -0.45500 0.00000 0.00000 0.00060 0.00060 -0.45440 D50 -0.00099 0.00000 0.00000 0.00107 0.00107 0.00008 D51 2.08808 0.00000 0.00000 0.00119 0.00119 2.08927 D52 -2.16105 0.00000 0.00000 0.00114 0.00114 -2.15991 D53 2.15903 0.00000 0.00000 0.00105 0.00105 2.16008 D54 -2.03508 0.00000 0.00000 0.00117 0.00117 -2.03391 D55 -0.00103 0.00000 0.00000 0.00113 0.00113 0.00010 D56 -2.09023 0.00000 0.00000 0.00114 0.00114 -2.08909 D57 -0.00115 0.00000 0.00000 0.00125 0.00125 0.00010 D58 2.03290 0.00000 0.00000 0.00121 0.00121 2.03411 D59 1.22236 0.00000 0.00000 -0.00020 -0.00020 1.22216 D60 -0.56832 0.00000 0.00000 -0.00095 -0.00095 -0.56927 D61 3.01195 0.00000 0.00000 0.00004 0.00004 3.01198 D62 -0.95848 0.00000 0.00000 -0.00019 -0.00019 -0.95867 D63 -2.74915 0.00000 0.00000 -0.00094 -0.00094 -2.75010 D64 0.83111 0.00000 0.00000 0.00004 0.00004 0.83115 D65 -2.95564 0.00000 0.00000 -0.00021 -0.00021 -2.95585 D66 1.53688 0.00000 0.00000 -0.00097 -0.00097 1.53591 D67 -1.16604 0.00000 0.00000 0.00002 0.00002 -1.16602 D68 -0.41980 0.00000 0.00000 -0.00059 -0.00059 -0.42039 D69 1.77175 0.00000 0.00000 -0.00057 -0.00057 1.77118 D70 -2.49166 0.00000 0.00000 -0.00064 -0.00064 -2.49230 D71 -1.22199 0.00000 0.00000 -0.00024 -0.00024 -1.22223 D72 0.57016 0.00000 0.00000 -0.00101 -0.00101 0.56915 D73 -3.01206 0.00000 0.00000 0.00000 0.00000 -3.01206 D74 2.95605 0.00000 0.00000 -0.00028 -0.00028 2.95576 D75 -1.53499 0.00000 0.00000 -0.00106 -0.00106 -1.53604 D76 1.16598 0.00000 0.00000 -0.00005 -0.00005 1.16593 D77 0.95885 0.00000 0.00000 -0.00027 -0.00027 0.95859 D78 2.75100 0.00000 0.00000 -0.00104 -0.00104 2.74996 D79 -0.83122 0.00000 0.00000 -0.00003 -0.00003 -0.83124 D80 0.42135 0.00000 0.00000 -0.00109 -0.00109 0.42026 D81 -1.77026 0.00000 0.00000 -0.00103 -0.00103 -1.77129 D82 2.49329 0.00000 0.00000 -0.00111 -0.00111 2.49217 D83 1.13893 0.00000 0.00000 -0.00013 -0.00013 1.13880 D84 -1.75957 0.00000 0.00000 -0.00043 -0.00043 -1.75999 D85 -0.60161 0.00000 0.00000 0.00070 0.00070 -0.60091 D86 2.78308 0.00000 0.00000 0.00040 0.00040 2.78348 D87 2.99667 0.00000 0.00000 -0.00035 -0.00035 2.99631 D88 0.09817 0.00000 0.00000 -0.00066 -0.00066 0.09752 D89 0.00057 -0.00001 0.00000 -0.00056 -0.00056 0.00000 D90 -2.89976 0.00000 0.00000 -0.00029 -0.00029 -2.90005 D91 2.90033 0.00000 0.00000 -0.00027 -0.00027 2.90006 D92 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D93 -1.13872 0.00000 0.00000 -0.00011 -0.00011 -1.13884 D94 0.60030 0.00000 0.00000 0.00064 0.00064 0.60094 D95 -2.99594 0.00000 0.00000 -0.00039 -0.00039 -2.99633 D96 1.76035 0.00000 0.00000 -0.00040 -0.00040 1.75995 D97 -2.78381 0.00000 0.00000 0.00036 0.00036 -2.78346 D98 -0.09686 0.00000 0.00000 -0.00067 -0.00067 -0.09754 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-6.574828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4245 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.393 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3145 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0772 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3928 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3167 -DE/DX = 0.0 ! ! R12 R(5,16) 2.3509 -DE/DX = 0.0 ! ! R13 R(5,22) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0956 -DE/DX = 0.0 ! ! R17 R(10,23) 1.0989 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5152 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0989 -DE/DX = 0.0 ! ! R20 R(11,22) 1.0955 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3867 -DE/DX = 0.0 ! ! R22 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4078 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0883 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3865 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0883 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.0594 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7842 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7906 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.8827 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.8908 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3917 -DE/DX = 0.0 ! ! A7 A(3,2,6) 127.0917 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9802 -DE/DX = 0.0 ! ! A9 A(3,2,12) 106.8433 -DE/DX = 0.0 ! ! A10 A(6,2,9) 114.2653 -DE/DX = 0.0 ! ! A11 A(6,2,12) 88.5125 -DE/DX = 0.0 ! ! A12 A(9,2,12) 106.8942 -DE/DX = 0.0 ! ! A13 A(2,3,7) 127.1323 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0061 -DE/DX = 0.0 ! ! A15 A(2,3,15) 106.7895 -DE/DX = 0.0 ! ! A16 A(7,3,8) 114.2912 -DE/DX = 0.0 ! ! A17 A(7,3,15) 88.4327 -DE/DX = 0.0 ! ! A18 A(8,3,15) 106.8809 -DE/DX = 0.0 ! ! A19 A(1,5,16) 104.4795 -DE/DX = 0.0 ! ! A20 A(1,5,22) 104.4922 -DE/DX = 0.0 ! ! A21 A(16,5,22) 60.454 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8814 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8861 -DE/DX = 0.0 ! ! A24 A(11,10,15) 112.7288 -DE/DX = 0.0 ! ! A25 A(11,10,16) 111.6652 -DE/DX = 0.0 ! ! A26 A(11,10,23) 109.2784 -DE/DX = 0.0 ! ! A27 A(15,10,16) 109.4943 -DE/DX = 0.0 ! ! A28 A(15,10,23) 107.6893 -DE/DX = 0.0 ! ! A29 A(16,10,23) 105.6654 -DE/DX = 0.0 ! ! A30 A(10,11,12) 112.7321 -DE/DX = 0.0 ! ! A31 A(10,11,17) 109.2798 -DE/DX = 0.0 ! ! A32 A(10,11,22) 111.6634 -DE/DX = 0.0 ! ! A33 A(12,11,17) 107.6795 -DE/DX = 0.0 ! ! A34 A(12,11,22) 109.495 -DE/DX = 0.0 ! ! A35 A(17,11,22) 105.6714 -DE/DX = 0.0 ! ! A36 A(2,12,11) 93.7515 -DE/DX = 0.0 ! ! A37 A(2,12,13) 98.9936 -DE/DX = 0.0 ! ! A38 A(2,12,18) 99.6523 -DE/DX = 0.0 ! ! A39 A(11,12,13) 120.2371 -DE/DX = 0.0 ! ! A40 A(11,12,18) 115.5272 -DE/DX = 0.0 ! ! A41 A(13,12,18) 119.218 -DE/DX = 0.0 ! ! A42 A(12,13,14) 118.4449 -DE/DX = 0.0 ! ! A43 A(12,13,19) 120.2898 -DE/DX = 0.0 ! ! A44 A(14,13,19) 119.7804 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.4627 -DE/DX = 0.0 ! ! A46 A(13,14,20) 119.7777 -DE/DX = 0.0 ! ! A47 A(15,14,20) 120.2819 -DE/DX = 0.0 ! ! A48 A(3,15,10) 93.698 -DE/DX = 0.0 ! ! A49 A(3,15,14) 98.9451 -DE/DX = 0.0 ! ! A50 A(3,15,21) 99.6502 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.263 -DE/DX = 0.0 ! ! A52 A(10,15,21) 115.5389 -DE/DX = 0.0 ! ! A53 A(14,15,21) 119.2267 -DE/DX = 0.0 ! ! A54 A(5,16,10) 123.5279 -DE/DX = 0.0 ! ! A55 A(5,22,11) 123.5107 -DE/DX = 0.0 ! ! D1 D(4,1,5,16) -148.6655 -DE/DX = 0.0 ! ! D2 D(4,1,5,22) 148.6757 -DE/DX = 0.0 ! ! D3 D(8,1,5,16) -27.6525 -DE/DX = 0.0 ! ! D4 D(8,1,5,22) -90.3112 -DE/DX = 0.0 ! ! D5 D(9,1,5,16) 90.3082 -DE/DX = 0.0 ! ! D6 D(9,1,5,22) 27.6494 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) -128.356 -DE/DX = 0.0 ! ! D8 D(5,1,8,3) 110.4656 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0332 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) 128.3721 -DE/DX = 0.0 ! ! D11 D(5,1,9,2) -110.4401 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0535 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) -0.1304 -DE/DX = 0.0 ! ! D14 D(6,2,3,8) 143.6305 -DE/DX = 0.0 ! ! D15 D(6,2,3,15) -101.2361 -DE/DX = 0.0 ! ! D16 D(9,2,3,7) -143.7278 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0331 -DE/DX = 0.0 ! ! D18 D(9,2,3,15) 115.1665 -DE/DX = 0.0 ! ! D19 D(12,2,3,7) 101.108 -DE/DX = 0.0 ! ! D20 D(12,2,3,8) -115.1311 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) 0.0023 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6747 -DE/DX = 0.0 ! ! D23 D(6,2,9,1) -154.3922 -DE/DX = 0.0 ! ! D24 D(12,2,9,1) 109.4566 -DE/DX = 0.0 ! ! D25 D(3,2,12,11) 64.8926 -DE/DX = 0.0 ! ! D26 D(3,2,12,13) -56.5282 -DE/DX = 0.0 ! ! D27 D(3,2,12,18) -178.4138 -DE/DX = 0.0 ! ! D28 D(6,2,12,11) -166.6102 -DE/DX = 0.0 ! ! D29 D(6,2,12,13) 71.9689 -DE/DX = 0.0 ! ! D30 D(6,2,12,18) -49.9167 -DE/DX = 0.0 ! ! D31 D(9,2,12,11) -51.6647 -DE/DX = 0.0 ! ! D32 D(9,2,12,13) -173.0855 -DE/DX = 0.0 ! ! D33 D(9,2,12,18) 65.0289 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6218 -DE/DX = 0.0 ! ! D35 D(7,3,8,1) 154.4856 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) -109.4525 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) -64.9089 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) 56.5182 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) 178.3979 -DE/DX = 0.0 ! ! D40 D(7,3,15,10) 166.591 -DE/DX = 0.0 ! ! D41 D(7,3,15,14) -71.982 -DE/DX = 0.0 ! ! D42 D(7,3,15,21) 49.8977 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) 51.6454 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) 173.0725 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) -65.0478 -DE/DX = 0.0 ! ! D46 D(1,5,16,10) -72.6381 -DE/DX = 0.0 ! ! D47 D(22,5,16,10) 26.0303 -DE/DX = 0.0 ! ! D48 D(1,5,22,11) 72.5775 -DE/DX = 0.0 ! ! D49 D(16,5,22,11) -26.0693 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0569 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 119.6385 -DE/DX = 0.0 ! ! D52 D(15,10,11,22) -123.819 -DE/DX = 0.0 ! ! D53 D(16,10,11,12) 123.7033 -DE/DX = 0.0 ! ! D54 D(16,10,11,17) -116.6014 -DE/DX = 0.0 ! ! D55 D(16,10,11,22) -0.0589 -DE/DX = 0.0 ! ! D56 D(23,10,11,12) -119.7614 -DE/DX = 0.0 ! ! D57 D(23,10,11,17) -0.0661 -DE/DX = 0.0 ! ! D58 D(23,10,11,22) 116.4764 -DE/DX = 0.0 ! ! D59 D(11,10,15,3) 70.0358 -DE/DX = 0.0 ! ! D60 D(11,10,15,14) -32.5622 -DE/DX = 0.0 ! ! D61 D(11,10,15,21) 172.5719 -DE/DX = 0.0 ! ! D62 D(16,10,15,3) -54.9168 -DE/DX = 0.0 ! ! D63 D(16,10,15,14) -157.5148 -DE/DX = 0.0 ! ! D64 D(16,10,15,21) 47.6193 -DE/DX = 0.0 ! ! D65 D(23,10,15,3) -169.3455 -DE/DX = 0.0 ! ! D66 D(23,10,15,14) 88.0565 -DE/DX = 0.0 ! ! D67 D(23,10,15,21) -66.8094 -DE/DX = 0.0 ! ! D68 D(11,10,16,5) -24.0528 -DE/DX = 0.0 ! ! D69 D(15,10,16,5) 101.5137 -DE/DX = 0.0 ! ! D70 D(23,10,16,5) -142.7619 -DE/DX = 0.0 ! ! D71 D(10,11,12,2) -70.015 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) 32.6676 -DE/DX = 0.0 ! ! D73 D(10,11,12,18) -172.5784 -DE/DX = 0.0 ! ! D74 D(17,11,12,2) 169.3691 -DE/DX = 0.0 ! ! D75 D(17,11,12,13) -87.9483 -DE/DX = 0.0 ! ! D76 D(17,11,12,18) 66.8057 -DE/DX = 0.0 ! ! D77 D(22,11,12,2) 54.9383 -DE/DX = 0.0 ! ! D78 D(22,11,12,13) 157.6208 -DE/DX = 0.0 ! ! D79 D(22,11,12,18) -47.6251 -DE/DX = 0.0 ! ! D80 D(10,11,22,5) 24.1413 -DE/DX = 0.0 ! ! D81 D(12,11,22,5) -101.4287 -DE/DX = 0.0 ! ! D82 D(17,11,22,5) 142.8548 -DE/DX = 0.0 ! ! D83 D(2,12,13,14) 65.2557 -DE/DX = 0.0 ! ! D84 D(2,12,13,19) -100.8158 -DE/DX = 0.0 ! ! D85 D(11,12,13,14) -34.4698 -DE/DX = 0.0 ! ! D86 D(11,12,13,19) 159.4588 -DE/DX = 0.0 ! ! D87 D(18,12,13,14) 171.6963 -DE/DX = 0.0 ! ! D88 D(18,12,13,19) 5.6249 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) 0.0326 -DE/DX = 0.0 ! ! D90 D(12,13,14,20) -166.1441 -DE/DX = 0.0 ! ! D91 D(19,13,14,15) 166.1768 -DE/DX = 0.0 ! ! D92 D(19,13,14,20) 0.0002 -DE/DX = 0.0 ! ! D93 D(13,14,15,3) -65.2441 -DE/DX = 0.0 ! ! D94 D(13,14,15,10) 34.3946 -DE/DX = 0.0 ! ! D95 D(13,14,15,21) -171.6546 -DE/DX = 0.0 ! ! D96 D(20,14,15,3) 100.8606 -DE/DX = 0.0 ! ! D97 D(20,14,15,10) -159.5007 -DE/DX = 0.0 ! ! D98 D(20,14,15,21) -5.5499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431731 -0.000003 0.334629 2 6 0 0.739530 0.695153 -0.997787 3 6 0 0.740062 -0.694064 -0.998697 4 1 0 3.508399 0.000087 0.119218 5 1 0 2.264685 -0.000619 1.420515 6 1 0 0.460155 1.345288 -1.810094 7 1 0 0.459502 -1.343926 -1.810742 8 8 0 1.823190 -1.147723 -0.249794 9 8 0 1.823098 1.148143 -0.248669 10 6 0 -0.729392 -0.779837 1.440305 11 6 0 -0.729341 0.778341 1.440862 12 6 0 -1.175407 1.364324 0.116707 13 6 0 -2.118231 0.704301 -0.656799 14 6 0 -2.118588 -0.703454 -0.657215 15 6 0 -1.176791 -1.364726 0.116230 16 1 0 0.253662 -1.184425 1.705196 17 1 0 -1.419200 1.140916 2.215568 18 1 0 -1.073038 2.444539 0.023227 19 1 0 -2.683654 1.245198 -1.413178 20 1 0 -2.684304 -1.243579 -1.413944 21 1 0 -1.074586 -2.444846 0.021572 22 1 0 0.253456 1.182634 1.707049 23 1 0 -1.418397 -1.142902 2.215566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263210 0.000000 3 C 2.263012 1.389217 0.000000 4 H 1.098005 3.065526 3.065169 0.000000 5 H 1.098659 2.942512 2.942435 1.800055 0.000000 6 H 3.208856 1.077297 2.212616 3.850143 3.937592 7 H 3.209118 2.212951 1.077243 3.850569 3.937535 8 O 1.424477 2.264951 1.392777 2.072092 2.073812 9 O 1.424398 1.393017 2.264781 2.072103 2.073844 10 C 3.438511 3.205872 2.848751 4.506930 3.093876 11 C 3.438306 2.848071 3.206021 4.506757 3.093766 12 C 3.862684 2.314492 3.024915 4.878441 3.923929 13 C 4.709685 2.878047 3.200338 5.723380 4.901235 14 C 4.709990 3.200145 2.878990 5.723705 4.901431 15 C 3.864143 3.025958 2.316717 4.879931 3.925010 16 H 2.832895 3.327911 2.790712 3.809423 2.350883 17 H 4.435008 3.896725 4.284981 5.475162 3.937794 18 H 4.284409 2.718129 3.765965 5.193662 4.367105 19 H 5.547298 3.491888 3.956560 6.499235 5.836774 20 H 5.547775 3.956578 3.492948 6.499758 5.837089 21 H 4.285969 3.766922 2.720136 5.195285 4.368297 22 H 2.833205 2.791065 3.328640 3.809761 2.351007 23 H 4.434820 4.284942 3.897678 5.474890 3.937260 6 7 8 9 10 6 H 0.000000 7 H 2.689215 0.000000 8 O 3.241529 2.081995 0.000000 9 O 2.081952 3.241894 2.295867 0.000000 10 C 4.061560 3.507274 3.083415 3.617312 0.000000 11 C 3.507855 4.060824 3.617106 3.083215 1.558178 12 C 2.527447 3.704404 3.928905 3.028410 2.558958 13 C 2.896382 3.488772 4.373837 3.987184 2.920512 14 C 3.489469 2.896098 3.987604 4.374038 2.517001 15 C 3.706008 2.528065 3.030009 3.930267 1.515069 16 H 4.335822 3.525568 2.507339 3.423681 1.095561 17 H 4.447437 5.090691 4.672149 4.072470 2.183154 18 H 2.630608 4.479352 4.622448 3.184678 3.538758 19 H 3.170346 4.091583 5.233658 4.655782 4.007777 20 H 4.092285 3.170337 4.656387 5.234012 3.490484 21 H 4.480575 2.631127 3.186421 4.623762 2.214547 22 H 3.526964 4.335991 3.424013 2.507947 2.210981 23 H 5.091757 4.447255 4.072581 4.672112 1.098897 11 12 13 14 15 11 C 0.000000 12 C 1.515169 0.000000 13 C 2.516879 1.386672 0.000000 14 C 2.920214 2.400886 1.407756 0.000000 15 C 2.558827 2.729051 2.400991 1.386535 0.000000 16 H 2.211022 3.325907 3.843460 3.382291 2.145581 17 H 1.098879 2.124749 2.988272 3.484785 3.277839 18 H 2.214505 1.089074 2.140862 3.386154 3.811813 19 H 3.490392 2.151638 1.088293 2.165185 3.379561 20 H 4.007488 3.379471 2.165167 1.088306 2.151443 21 H 3.538716 3.811692 3.386224 2.140827 1.089066 22 H 1.095536 2.145658 3.382526 3.843653 3.326463 23 H 2.183149 3.278786 3.486031 2.989357 2.124804 16 17 18 19 20 16 H 0.000000 17 H 2.909667 0.000000 18 H 4.214088 2.574027 0.000000 19 H 4.924952 3.844153 2.468960 0.000000 20 H 4.285345 4.523236 4.273624 2.488778 0.000000 21 H 2.487467 4.217828 4.889386 4.273644 2.468794 22 H 2.367060 1.748745 2.487418 4.285597 4.925195 23 H 1.748710 2.283819 4.218455 4.524564 3.845257 21 22 23 21 H 0.000000 22 H 4.214634 0.000000 23 H 2.574272 2.908918 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404310 -0.000616 0.418547 2 6 0 0.758371 0.695382 -0.970189 3 6 0 0.758689 -0.693835 -0.971634 4 1 0 3.487661 -0.000646 0.239757 5 1 0 2.200550 -0.001626 1.498146 6 1 0 0.506807 1.345888 -1.791241 7 1 0 0.505703 -1.343325 -1.792982 8 8 0 1.815728 -1.147992 -0.186625 9 8 0 1.816002 1.147873 -0.184591 10 6 0 -0.792614 -0.780285 1.416120 11 6 0 -0.792308 0.777893 1.417298 12 6 0 -1.193128 1.364479 0.079017 13 6 0 -2.109305 0.704938 -0.726268 14 6 0 -2.109896 -0.702817 -0.727256 15 6 0 -1.194976 -1.364570 0.077407 16 1 0 0.180824 -1.185163 1.714021 17 1 0 -1.507968 1.140296 2.168317 18 1 0 -1.087459 2.444712 -0.010510 19 1 0 -2.648667 1.246238 -1.501164 20 1 0 -2.649730 -1.242538 -1.502942 21 1 0 -1.089811 -2.444673 -0.014162 22 1 0 0.180972 1.181896 1.716808 23 1 0 -1.507568 -1.143523 2.167434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100693 1.0127098 0.9486509 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22884 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42712 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27984 2.29195 2.30956 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669039 -0.058184 -0.058167 0.366211 0.360634 0.005647 2 C -0.058184 4.923840 0.490226 0.003986 0.004881 0.381030 3 C -0.058167 0.490226 4.923584 0.003978 0.004893 -0.042174 4 H 0.366211 0.003986 0.003978 0.618357 -0.072757 0.000082 5 H 0.360634 0.004881 0.004893 -0.072757 0.665476 -0.000394 6 H 0.005647 0.381030 -0.042174 0.000082 -0.000394 0.540788 7 H 0.005651 -0.042184 0.381024 0.000081 -0.000393 -0.000191 8 O 0.255602 -0.039175 0.230707 -0.035476 -0.050924 0.002500 9 O 0.255709 0.230579 -0.039169 -0.035487 -0.050927 -0.036740 10 C -0.000448 -0.014396 -0.004076 0.000065 0.000525 0.000285 11 C -0.000444 -0.004165 -0.014441 0.000065 0.000520 0.000466 12 C 0.000260 0.109787 -0.006331 -0.000074 0.000715 -0.018683 13 C -0.000127 -0.017005 -0.022863 0.000006 -0.000062 -0.004217 14 C -0.000126 -0.022808 -0.016790 0.000006 -0.000061 0.002103 15 C 0.000262 -0.006315 0.109531 -0.000074 0.000712 0.001041 16 H -0.000292 0.000553 -0.010526 0.000259 -0.001805 -0.000050 17 H -0.000014 0.002067 0.000341 -0.000002 0.000088 -0.000059 18 H -0.000038 -0.008921 0.001103 0.000000 0.000009 -0.000384 19 H 0.000000 0.000629 -0.000075 0.000000 0.000000 0.000299 20 H 0.000000 -0.000073 0.000633 0.000000 0.000000 0.000020 21 H -0.000038 0.001096 -0.008885 0.000000 0.000009 -0.000033 22 H -0.000290 -0.010484 0.000554 0.000258 -0.001798 0.000522 23 H -0.000014 0.000341 0.002061 -0.000002 0.000088 0.000003 7 8 9 10 11 12 1 C 0.005651 0.255602 0.255709 -0.000448 -0.000444 0.000260 2 C -0.042184 -0.039175 0.230579 -0.014396 -0.004165 0.109787 3 C 0.381024 0.230707 -0.039169 -0.004076 -0.014441 -0.006331 4 H 0.000081 -0.035476 -0.035487 0.000065 0.000065 -0.000074 5 H -0.000393 -0.050924 -0.050927 0.000525 0.000520 0.000715 6 H -0.000191 0.002500 -0.036740 0.000285 0.000466 -0.018683 7 H 0.540623 -0.036727 0.002501 0.000456 0.000286 0.001040 8 O -0.036727 8.190462 -0.042482 -0.004502 0.000323 -0.000390 9 O 0.002501 -0.042482 8.190674 0.000317 -0.004490 -0.010807 10 C 0.000456 -0.004502 0.000317 5.060543 0.333673 -0.033017 11 C 0.000286 0.000323 -0.004490 0.333673 5.060597 0.374443 12 C 0.001040 -0.000390 -0.010807 -0.033017 0.374443 4.999417 13 C 0.002110 0.000475 0.000583 -0.031227 -0.023505 0.553236 14 C -0.004212 0.000577 0.000473 -0.023533 -0.031233 -0.043920 15 C -0.018578 -0.010786 -0.000387 0.374516 -0.033031 -0.022709 16 H 0.000522 0.013092 0.000124 0.352734 -0.027668 0.001384 17 H 0.000003 -0.000028 0.000029 -0.034051 0.375813 -0.039431 18 H -0.000034 -0.000011 0.000524 0.005215 -0.051194 0.361909 19 H 0.000020 0.000001 -0.000014 -0.000155 0.005697 -0.052129 20 H 0.000297 -0.000014 0.000001 0.005699 -0.000156 0.006078 21 H -0.000376 0.000523 -0.000011 -0.051205 0.005215 0.000136 22 H -0.000050 0.000123 0.013061 -0.027678 0.352762 -0.033814 23 H -0.000059 0.000029 -0.000028 0.375833 -0.034071 0.002390 13 14 15 16 17 18 1 C -0.000127 -0.000126 0.000262 -0.000292 -0.000014 -0.000038 2 C -0.017005 -0.022808 -0.006315 0.000553 0.002067 -0.008921 3 C -0.022863 -0.016790 0.109531 -0.010526 0.000341 0.001103 4 H 0.000006 0.000006 -0.000074 0.000259 -0.000002 0.000000 5 H -0.000062 -0.000061 0.000712 -0.001805 0.000088 0.000009 6 H -0.004217 0.002103 0.001041 -0.000050 -0.000059 -0.000384 7 H 0.002110 -0.004212 -0.018578 0.000522 0.000003 -0.000034 8 O 0.000475 0.000577 -0.010786 0.013092 -0.000028 -0.000011 9 O 0.000583 0.000473 -0.000387 0.000124 0.000029 0.000524 10 C -0.031227 -0.023533 0.374516 0.352734 -0.034051 0.005215 11 C -0.023505 -0.031233 -0.033031 -0.027668 0.375813 -0.051194 12 C 0.553236 -0.043920 -0.022709 0.001384 -0.039431 0.361909 13 C 4.906585 0.509928 -0.043972 0.001075 -0.005873 -0.042418 14 C 0.509928 4.905900 0.553596 0.003488 0.001692 0.007381 15 C -0.043972 0.553596 4.999124 -0.033809 0.002378 0.000138 16 H 0.001075 0.003488 -0.033809 0.605961 0.004407 -0.000156 17 H -0.005873 0.001692 0.002378 0.004407 0.602082 -0.000657 18 H -0.042418 0.007381 0.000138 -0.000156 -0.000657 0.613636 19 H 0.367140 -0.051737 0.006076 0.000017 -0.000050 -0.007993 20 H -0.051764 0.367123 -0.052125 -0.000199 -0.000001 -0.000145 21 H 0.007378 -0.042415 0.361917 -0.000665 -0.000112 -0.000004 22 H 0.003497 0.001072 0.001393 -0.012410 -0.042558 -0.000667 23 H 0.001684 -0.005855 -0.039441 -0.042583 -0.012448 -0.000112 19 20 21 22 23 1 C 0.000000 0.000000 -0.000038 -0.000290 -0.000014 2 C 0.000629 -0.000073 0.001096 -0.010484 0.000341 3 C -0.000075 0.000633 -0.008885 0.000554 0.002061 4 H 0.000000 0.000000 0.000000 0.000258 -0.000002 5 H 0.000000 0.000000 0.000009 -0.001798 0.000088 6 H 0.000299 0.000020 -0.000033 0.000522 0.000003 7 H 0.000020 0.000297 -0.000376 -0.000050 -0.000059 8 O 0.000001 -0.000014 0.000523 0.000123 0.000029 9 O -0.000014 0.000001 -0.000011 0.013061 -0.000028 10 C -0.000155 0.005699 -0.051205 -0.027678 0.375833 11 C 0.005697 -0.000156 0.005215 0.352762 -0.034071 12 C -0.052129 0.006078 0.000136 -0.033814 0.002390 13 C 0.367140 -0.051764 0.007378 0.003497 0.001684 14 C -0.051737 0.367123 -0.042415 0.001072 -0.005855 15 C 0.006076 -0.052125 0.361917 0.001393 -0.039441 16 H 0.000017 -0.000199 -0.000665 -0.012410 -0.042583 17 H -0.000050 -0.000001 -0.000112 -0.042558 -0.012448 18 H -0.007993 -0.000145 -0.000004 -0.000667 -0.000112 19 H 0.624206 -0.007408 -0.000145 -0.000199 -0.000001 20 H -0.007408 0.624234 -0.007996 0.000017 -0.000050 21 H -0.000145 -0.007996 0.613632 -0.000156 -0.000656 22 H -0.000199 0.000017 -0.000156 0.605915 0.004403 23 H -0.000001 -0.000050 -0.000656 0.004403 0.602112 Mulliken charges: 1 1 C 0.199167 2 C 0.074694 3 C 0.074863 4 H 0.150518 5 H 0.140572 6 H 0.168140 7 H 0.168188 8 O -0.473898 9 O -0.474035 10 C -0.285574 11 C -0.285465 12 C -0.149487 13 C -0.110664 14 C -0.110648 15 C -0.149457 16 H 0.146546 17 H 0.146384 18 H 0.122817 19 H 0.115821 20 H 0.115830 21 H 0.122792 22 H 0.146523 23 H 0.146373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490257 2 C 0.242834 3 C 0.243051 8 O -0.473898 9 O -0.474035 10 C 0.007346 11 C 0.007443 12 C -0.026670 13 C 0.005157 14 C 0.005182 15 C -0.026665 Electronic spatial extent (au): = 1462.9121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0607 YY= -66.2576 ZZ= -61.0978 XY= -0.0028 XZ= 2.5912 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5887 YY= -1.7856 ZZ= 3.3743 XY= -0.0028 XZ= 2.5912 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3377 YYY= 0.0089 ZZZ= -4.5878 XYY= -4.5856 XXY= -0.0139 XXZ= 2.3230 XZZ= 4.2933 YZZ= -0.0049 YYZ= -4.6297 XYZ= -0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3971 YYYY= -454.0224 ZZZZ= -400.8085 XXXY= -0.0329 XXXZ= 25.2351 YYYX= 0.0022 YYYZ= -0.0028 ZZZX= -1.4159 ZZZY= 0.0203 XXYY= -270.3163 XXZZ= -230.4642 YYZZ= -137.0174 XXYZ= -0.0203 YYXZ= 2.4748 ZZXY= 0.0054 N-N= 6.505288994175D+02 E-N=-2.466026406568D+03 KE= 4.958566951205D+02 1\1\GINC-CX1-1-10-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\24-Nov-201 6\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine\\Title Card Required\\0,1\C,2.4317311733,-0.000 0026957,0.3346292703\C,0.7395297491,0.6951525148,-0.997786651\C,0.7400 624268,-0.6940640422,-0.9986970487\H,3.5083985558,0.0000868439,0.11921 77265\H,2.2646852567,-0.0006192364,1.4205147103\H,0.4601552668,1.34528 8375,-1.8100938035\H,0.4595023243,-1.3439261822,-1.810742396\O,1.82319 03903,-1.1477232582,-0.2497938313\O,1.8230978161,1.1481431186,-0.24866 89747\C,-0.7293916185,-0.7798371509,1.4403048962\C,-0.729341031,0.7783 40549,1.4408619553\C,-1.1754073591,1.3643239337,0.1167073223\C,-2.1182 312067,0.7043013767,-0.6567991888\C,-2.1185884199,-0.703454105,-0.6572 150291\C,-1.1767912379,-1.3647264619,0.116230256\H,0.2536624588,-1.184 4252916,1.7051955661\H,-1.419199836,1.1409164932,2.2155675305\H,-1.073 0382338,2.4445391214,0.0232271136\H,-2.6836537186,1.2451980346,-1.4131 78126\H,-2.6843042228,-1.2435793428,-1.4139444931\H,-1.0745862107,-2.4 448464478,0.0215721838\H,0.253455939,1.182634194,1.7070488441\H,-1.418 3972621,-1.1429023401,2.215566167\\Version=ES64L-G09RevD.01\State=1-A\ HF=-500.4886689\RMSD=3.419e-09\RMSF=1.311e-05\Dipole=0.1112818,-0.0003 77,-0.1024281\Quadrupole=-1.0463478,-1.3275487,2.3738965,-0.001338,2.0 471004,-0.0010013\PG=C01 [X(C9H12O2)]\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 57 minutes 59.5 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 17:38:13 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4317311733,-0.0000026957,0.3346292703 C,0,0.7395297491,0.6951525148,-0.997786651 C,0,0.7400624268,-0.6940640422,-0.9986970487 H,0,3.5083985558,0.0000868439,0.1192177265 H,0,2.2646852567,-0.0006192364,1.4205147103 H,0,0.4601552668,1.345288375,-1.8100938035 H,0,0.4595023243,-1.3439261822,-1.810742396 O,0,1.8231903903,-1.1477232582,-0.2497938313 O,0,1.8230978161,1.1481431186,-0.2486689747 C,0,-0.7293916185,-0.7798371509,1.4403048962 C,0,-0.729341031,0.778340549,1.4408619553 C,0,-1.1754073591,1.3643239337,0.1167073223 C,0,-2.1182312067,0.7043013767,-0.6567991888 C,0,-2.1185884199,-0.703454105,-0.6572150291 C,0,-1.1767912379,-1.3647264619,0.116230256 H,0,0.2536624588,-1.1844252916,1.7051955661 H,0,-1.419199836,1.1409164932,2.2155675305 H,0,-1.0730382338,2.4445391214,0.0232271136 H,0,-2.6836537186,1.2451980346,-1.413178126 H,0,-2.6843042228,-1.2435793428,-1.4139444931 H,0,-1.0745862107,-2.4448464478,0.0215721838 H,0,0.253455939,1.182634194,1.7070488441 H,0,-1.4183972621,-1.1429023401,2.215566167 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4245 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.393 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.3145 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0772 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3928 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3167 calculate D2E/DX2 analytically ! ! R12 R(5,16) 2.3509 calculate D2E/DX2 analytically ! ! R13 R(5,22) 2.351 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5151 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(10,23) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5152 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(11,22) 1.0955 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3867 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4078 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.0883 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3865 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0883 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 110.0594 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7842 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7906 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 109.8827 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 109.8908 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3917 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 127.0917 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9802 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 106.8433 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 114.2653 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 88.5125 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 106.8942 calculate D2E/DX2 analytically ! ! A13 A(2,3,7) 127.1323 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.0061 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 106.7895 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 114.2912 calculate D2E/DX2 analytically ! ! A17 A(7,3,15) 88.4327 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 106.8809 calculate D2E/DX2 analytically ! ! A19 A(1,5,16) 104.4795 calculate D2E/DX2 analytically ! ! A20 A(1,5,22) 104.4922 calculate D2E/DX2 analytically ! ! A21 A(16,5,22) 60.454 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8814 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8861 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 112.7288 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 111.6652 calculate D2E/DX2 analytically ! ! A26 A(11,10,23) 109.2784 calculate D2E/DX2 analytically ! ! A27 A(15,10,16) 109.4943 calculate D2E/DX2 analytically ! ! A28 A(15,10,23) 107.6893 calculate D2E/DX2 analytically ! ! A29 A(16,10,23) 105.6654 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 112.7321 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 109.2798 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 111.6634 calculate D2E/DX2 analytically ! ! A33 A(12,11,17) 107.6795 calculate D2E/DX2 analytically ! ! A34 A(12,11,22) 109.495 calculate D2E/DX2 analytically ! ! A35 A(17,11,22) 105.6714 calculate D2E/DX2 analytically ! ! A36 A(2,12,11) 93.7515 calculate D2E/DX2 analytically ! ! A37 A(2,12,13) 98.9936 calculate D2E/DX2 analytically ! ! A38 A(2,12,18) 99.6523 calculate D2E/DX2 analytically ! ! A39 A(11,12,13) 120.2371 calculate D2E/DX2 analytically ! ! A40 A(11,12,18) 115.5272 calculate D2E/DX2 analytically ! ! A41 A(13,12,18) 119.218 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 118.4449 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 120.2898 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 119.7804 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 118.4627 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 119.7777 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 120.2819 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 93.698 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 98.9451 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 99.6502 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.263 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 115.5389 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 119.2267 calculate D2E/DX2 analytically ! ! A54 A(5,16,10) 123.5279 calculate D2E/DX2 analytically ! ! A55 A(5,22,11) 123.5107 calculate D2E/DX2 analytically ! ! D1 D(4,1,5,16) -148.6655 calculate D2E/DX2 analytically ! ! D2 D(4,1,5,22) 148.6757 calculate D2E/DX2 analytically ! ! D3 D(8,1,5,16) -27.6525 calculate D2E/DX2 analytically ! ! D4 D(8,1,5,22) -90.3112 calculate D2E/DX2 analytically ! ! D5 D(9,1,5,16) 90.3082 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,22) 27.6494 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) -128.356 calculate D2E/DX2 analytically ! ! D8 D(5,1,8,3) 110.4656 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0332 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) 128.3721 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,2) -110.4401 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0535 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,7) -0.1304 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,8) 143.6305 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,15) -101.2361 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,7) -143.7278 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0331 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) 115.1665 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,7) 101.108 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) -115.1311 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) 0.0023 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6747 calculate D2E/DX2 analytically ! ! D23 D(6,2,9,1) -154.3922 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) 109.4566 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) 64.8926 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) -56.5282 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) -178.4138 calculate D2E/DX2 analytically ! ! D28 D(6,2,12,11) -166.6102 calculate D2E/DX2 analytically ! ! D29 D(6,2,12,13) 71.9689 calculate D2E/DX2 analytically ! ! D30 D(6,2,12,18) -49.9167 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) -51.6647 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) -173.0855 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) 65.0289 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6218 calculate D2E/DX2 analytically ! ! D35 D(7,3,8,1) 154.4856 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) -109.4525 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) -64.9089 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) 56.5182 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) 178.3979 calculate D2E/DX2 analytically ! ! D40 D(7,3,15,10) 166.591 calculate D2E/DX2 analytically ! ! D41 D(7,3,15,14) -71.982 calculate D2E/DX2 analytically ! ! D42 D(7,3,15,21) 49.8977 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) 51.6454 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) 173.0725 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) -65.0478 calculate D2E/DX2 analytically ! ! D46 D(1,5,16,10) -72.6381 calculate D2E/DX2 analytically ! ! D47 D(22,5,16,10) 26.0303 calculate D2E/DX2 analytically ! ! D48 D(1,5,22,11) 72.5775 calculate D2E/DX2 analytically ! ! D49 D(16,5,22,11) -26.0693 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0569 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 119.6385 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,22) -123.819 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,12) 123.7033 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,17) -116.6014 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,22) -0.0589 calculate D2E/DX2 analytically ! ! D56 D(23,10,11,12) -119.7614 calculate D2E/DX2 analytically ! ! D57 D(23,10,11,17) -0.0661 calculate D2E/DX2 analytically ! ! D58 D(23,10,11,22) 116.4764 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,3) 70.0358 calculate D2E/DX2 analytically ! ! D60 D(11,10,15,14) -32.5622 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,21) 172.5719 calculate D2E/DX2 analytically ! ! D62 D(16,10,15,3) -54.9168 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,14) -157.5148 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,21) 47.6193 calculate D2E/DX2 analytically ! ! D65 D(23,10,15,3) -169.3455 calculate D2E/DX2 analytically ! ! D66 D(23,10,15,14) 88.0565 calculate D2E/DX2 analytically ! ! D67 D(23,10,15,21) -66.8094 calculate D2E/DX2 analytically ! ! D68 D(11,10,16,5) -24.0528 calculate D2E/DX2 analytically ! ! D69 D(15,10,16,5) 101.5137 calculate D2E/DX2 analytically ! ! D70 D(23,10,16,5) -142.7619 calculate D2E/DX2 analytically ! ! D71 D(10,11,12,2) -70.015 calculate D2E/DX2 analytically ! ! D72 D(10,11,12,13) 32.6676 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,18) -172.5784 calculate D2E/DX2 analytically ! ! D74 D(17,11,12,2) 169.3691 calculate D2E/DX2 analytically ! ! D75 D(17,11,12,13) -87.9483 calculate D2E/DX2 analytically ! ! D76 D(17,11,12,18) 66.8057 calculate D2E/DX2 analytically ! ! D77 D(22,11,12,2) 54.9383 calculate D2E/DX2 analytically ! ! D78 D(22,11,12,13) 157.6208 calculate D2E/DX2 analytically ! ! D79 D(22,11,12,18) -47.6251 calculate D2E/DX2 analytically ! ! D80 D(10,11,22,5) 24.1413 calculate D2E/DX2 analytically ! ! D81 D(12,11,22,5) -101.4287 calculate D2E/DX2 analytically ! ! D82 D(17,11,22,5) 142.8548 calculate D2E/DX2 analytically ! ! D83 D(2,12,13,14) 65.2557 calculate D2E/DX2 analytically ! ! D84 D(2,12,13,19) -100.8158 calculate D2E/DX2 analytically ! ! D85 D(11,12,13,14) -34.4698 calculate D2E/DX2 analytically ! ! D86 D(11,12,13,19) 159.4588 calculate D2E/DX2 analytically ! ! D87 D(18,12,13,14) 171.6963 calculate D2E/DX2 analytically ! ! D88 D(18,12,13,19) 5.6249 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,15) 0.0326 calculate D2E/DX2 analytically ! ! D90 D(12,13,14,20) -166.1441 calculate D2E/DX2 analytically ! ! D91 D(19,13,14,15) 166.1768 calculate D2E/DX2 analytically ! ! D92 D(19,13,14,20) 0.0002 calculate D2E/DX2 analytically ! ! D93 D(13,14,15,3) -65.2441 calculate D2E/DX2 analytically ! ! D94 D(13,14,15,10) 34.3946 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,21) -171.6546 calculate D2E/DX2 analytically ! ! D96 D(20,14,15,3) 100.8606 calculate D2E/DX2 analytically ! ! D97 D(20,14,15,10) -159.5007 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,21) -5.5499 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431731 -0.000003 0.334629 2 6 0 0.739530 0.695153 -0.997787 3 6 0 0.740062 -0.694064 -0.998697 4 1 0 3.508399 0.000087 0.119218 5 1 0 2.264685 -0.000619 1.420515 6 1 0 0.460155 1.345288 -1.810094 7 1 0 0.459502 -1.343926 -1.810742 8 8 0 1.823190 -1.147723 -0.249794 9 8 0 1.823098 1.148143 -0.248669 10 6 0 -0.729392 -0.779837 1.440305 11 6 0 -0.729341 0.778341 1.440862 12 6 0 -1.175407 1.364324 0.116707 13 6 0 -2.118231 0.704301 -0.656799 14 6 0 -2.118588 -0.703454 -0.657215 15 6 0 -1.176791 -1.364726 0.116230 16 1 0 0.253662 -1.184425 1.705196 17 1 0 -1.419200 1.140916 2.215568 18 1 0 -1.073038 2.444539 0.023227 19 1 0 -2.683654 1.245198 -1.413178 20 1 0 -2.684304 -1.243579 -1.413944 21 1 0 -1.074586 -2.444846 0.021572 22 1 0 0.253456 1.182634 1.707049 23 1 0 -1.418397 -1.142902 2.215566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263210 0.000000 3 C 2.263012 1.389217 0.000000 4 H 1.098005 3.065526 3.065169 0.000000 5 H 1.098659 2.942512 2.942435 1.800055 0.000000 6 H 3.208856 1.077297 2.212616 3.850143 3.937592 7 H 3.209118 2.212951 1.077243 3.850569 3.937535 8 O 1.424477 2.264951 1.392777 2.072092 2.073812 9 O 1.424398 1.393017 2.264781 2.072103 2.073844 10 C 3.438511 3.205872 2.848751 4.506930 3.093876 11 C 3.438306 2.848071 3.206021 4.506757 3.093766 12 C 3.862684 2.314492 3.024915 4.878441 3.923929 13 C 4.709685 2.878047 3.200338 5.723380 4.901235 14 C 4.709990 3.200145 2.878990 5.723705 4.901431 15 C 3.864143 3.025958 2.316717 4.879931 3.925010 16 H 2.832895 3.327911 2.790712 3.809423 2.350883 17 H 4.435008 3.896725 4.284981 5.475162 3.937794 18 H 4.284409 2.718129 3.765965 5.193662 4.367105 19 H 5.547298 3.491888 3.956560 6.499235 5.836774 20 H 5.547775 3.956578 3.492948 6.499758 5.837089 21 H 4.285969 3.766922 2.720136 5.195285 4.368297 22 H 2.833205 2.791065 3.328640 3.809761 2.351007 23 H 4.434820 4.284942 3.897678 5.474890 3.937260 6 7 8 9 10 6 H 0.000000 7 H 2.689215 0.000000 8 O 3.241529 2.081995 0.000000 9 O 2.081952 3.241894 2.295867 0.000000 10 C 4.061560 3.507274 3.083415 3.617312 0.000000 11 C 3.507855 4.060824 3.617106 3.083215 1.558178 12 C 2.527447 3.704404 3.928905 3.028410 2.558958 13 C 2.896382 3.488772 4.373837 3.987184 2.920512 14 C 3.489469 2.896098 3.987604 4.374038 2.517001 15 C 3.706008 2.528065 3.030009 3.930267 1.515069 16 H 4.335822 3.525568 2.507339 3.423681 1.095561 17 H 4.447437 5.090691 4.672149 4.072470 2.183154 18 H 2.630608 4.479352 4.622448 3.184678 3.538758 19 H 3.170346 4.091583 5.233658 4.655782 4.007777 20 H 4.092285 3.170337 4.656387 5.234012 3.490484 21 H 4.480575 2.631127 3.186421 4.623762 2.214547 22 H 3.526964 4.335991 3.424013 2.507947 2.210981 23 H 5.091757 4.447255 4.072581 4.672112 1.098897 11 12 13 14 15 11 C 0.000000 12 C 1.515169 0.000000 13 C 2.516879 1.386672 0.000000 14 C 2.920214 2.400886 1.407756 0.000000 15 C 2.558827 2.729051 2.400991 1.386535 0.000000 16 H 2.211022 3.325907 3.843460 3.382291 2.145581 17 H 1.098879 2.124749 2.988272 3.484785 3.277839 18 H 2.214505 1.089074 2.140862 3.386154 3.811813 19 H 3.490392 2.151638 1.088293 2.165185 3.379561 20 H 4.007488 3.379471 2.165167 1.088306 2.151443 21 H 3.538716 3.811692 3.386224 2.140827 1.089066 22 H 1.095536 2.145658 3.382526 3.843653 3.326463 23 H 2.183149 3.278786 3.486031 2.989357 2.124804 16 17 18 19 20 16 H 0.000000 17 H 2.909667 0.000000 18 H 4.214088 2.574027 0.000000 19 H 4.924952 3.844153 2.468960 0.000000 20 H 4.285345 4.523236 4.273624 2.488778 0.000000 21 H 2.487467 4.217828 4.889386 4.273644 2.468794 22 H 2.367060 1.748745 2.487418 4.285597 4.925195 23 H 1.748710 2.283819 4.218455 4.524564 3.845257 21 22 23 21 H 0.000000 22 H 4.214634 0.000000 23 H 2.574272 2.908918 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404310 -0.000616 0.418547 2 6 0 0.758371 0.695382 -0.970189 3 6 0 0.758689 -0.693835 -0.971634 4 1 0 3.487661 -0.000646 0.239757 5 1 0 2.200550 -0.001626 1.498146 6 1 0 0.506807 1.345888 -1.791241 7 1 0 0.505703 -1.343325 -1.792982 8 8 0 1.815728 -1.147992 -0.186625 9 8 0 1.816002 1.147873 -0.184591 10 6 0 -0.792614 -0.780285 1.416120 11 6 0 -0.792308 0.777893 1.417298 12 6 0 -1.193128 1.364479 0.079017 13 6 0 -2.109305 0.704938 -0.726268 14 6 0 -2.109896 -0.702817 -0.727256 15 6 0 -1.194976 -1.364570 0.077407 16 1 0 0.180824 -1.185163 1.714021 17 1 0 -1.507968 1.140296 2.168317 18 1 0 -1.087459 2.444712 -0.010510 19 1 0 -2.648667 1.246238 -1.501164 20 1 0 -2.649730 -1.242538 -1.502942 21 1 0 -1.089811 -2.444673 -0.014162 22 1 0 0.180972 1.181896 1.716808 23 1 0 -1.507568 -1.143523 2.167434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100693 1.0127098 0.9486509 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5288994175 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668930 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.24D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.04D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42712 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27984 2.29195 2.30956 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669039 -0.058184 -0.058167 0.366211 0.360634 0.005647 2 C -0.058184 4.923840 0.490226 0.003986 0.004881 0.381030 3 C -0.058167 0.490226 4.923584 0.003978 0.004893 -0.042174 4 H 0.366211 0.003986 0.003978 0.618357 -0.072757 0.000082 5 H 0.360634 0.004881 0.004893 -0.072757 0.665476 -0.000394 6 H 0.005647 0.381030 -0.042174 0.000082 -0.000394 0.540788 7 H 0.005651 -0.042184 0.381024 0.000081 -0.000393 -0.000191 8 O 0.255602 -0.039175 0.230707 -0.035476 -0.050924 0.002500 9 O 0.255709 0.230579 -0.039169 -0.035487 -0.050927 -0.036740 10 C -0.000448 -0.014396 -0.004076 0.000065 0.000525 0.000285 11 C -0.000444 -0.004165 -0.014441 0.000065 0.000520 0.000466 12 C 0.000260 0.109787 -0.006331 -0.000074 0.000715 -0.018683 13 C -0.000127 -0.017005 -0.022863 0.000006 -0.000062 -0.004217 14 C -0.000126 -0.022807 -0.016790 0.000006 -0.000061 0.002103 15 C 0.000262 -0.006315 0.109531 -0.000074 0.000712 0.001041 16 H -0.000292 0.000553 -0.010526 0.000259 -0.001805 -0.000050 17 H -0.000014 0.002067 0.000341 -0.000002 0.000088 -0.000059 18 H -0.000038 -0.008921 0.001103 0.000000 0.000009 -0.000384 19 H 0.000000 0.000629 -0.000075 0.000000 0.000000 0.000299 20 H 0.000000 -0.000073 0.000633 0.000000 0.000000 0.000020 21 H -0.000038 0.001096 -0.008885 0.000000 0.000009 -0.000033 22 H -0.000290 -0.010484 0.000554 0.000258 -0.001798 0.000522 23 H -0.000014 0.000341 0.002061 -0.000002 0.000088 0.000003 7 8 9 10 11 12 1 C 0.005651 0.255602 0.255709 -0.000448 -0.000444 0.000260 2 C -0.042184 -0.039175 0.230579 -0.014396 -0.004165 0.109787 3 C 0.381024 0.230707 -0.039169 -0.004076 -0.014441 -0.006331 4 H 0.000081 -0.035476 -0.035487 0.000065 0.000065 -0.000074 5 H -0.000393 -0.050924 -0.050927 0.000525 0.000520 0.000715 6 H -0.000191 0.002500 -0.036740 0.000285 0.000466 -0.018683 7 H 0.540623 -0.036727 0.002501 0.000456 0.000286 0.001040 8 O -0.036727 8.190462 -0.042482 -0.004502 0.000323 -0.000390 9 O 0.002501 -0.042482 8.190674 0.000317 -0.004490 -0.010807 10 C 0.000456 -0.004502 0.000317 5.060543 0.333673 -0.033017 11 C 0.000286 0.000323 -0.004490 0.333673 5.060597 0.374443 12 C 0.001040 -0.000390 -0.010807 -0.033017 0.374443 4.999416 13 C 0.002110 0.000475 0.000583 -0.031227 -0.023505 0.553236 14 C -0.004212 0.000577 0.000473 -0.023533 -0.031233 -0.043920 15 C -0.018578 -0.010786 -0.000387 0.374515 -0.033031 -0.022709 16 H 0.000522 0.013092 0.000124 0.352734 -0.027668 0.001384 17 H 0.000003 -0.000028 0.000029 -0.034051 0.375813 -0.039431 18 H -0.000034 -0.000011 0.000524 0.005215 -0.051194 0.361909 19 H 0.000020 0.000001 -0.000014 -0.000155 0.005697 -0.052129 20 H 0.000297 -0.000014 0.000001 0.005699 -0.000156 0.006078 21 H -0.000376 0.000523 -0.000011 -0.051205 0.005215 0.000136 22 H -0.000050 0.000123 0.013061 -0.027678 0.352762 -0.033814 23 H -0.000059 0.000029 -0.000028 0.375833 -0.034071 0.002390 13 14 15 16 17 18 1 C -0.000127 -0.000126 0.000262 -0.000292 -0.000014 -0.000038 2 C -0.017005 -0.022807 -0.006315 0.000553 0.002067 -0.008921 3 C -0.022863 -0.016790 0.109531 -0.010526 0.000341 0.001103 4 H 0.000006 0.000006 -0.000074 0.000259 -0.000002 0.000000 5 H -0.000062 -0.000061 0.000712 -0.001805 0.000088 0.000009 6 H -0.004217 0.002103 0.001041 -0.000050 -0.000059 -0.000384 7 H 0.002110 -0.004212 -0.018578 0.000522 0.000003 -0.000034 8 O 0.000475 0.000577 -0.010786 0.013092 -0.000028 -0.000011 9 O 0.000583 0.000473 -0.000387 0.000124 0.000029 0.000524 10 C -0.031227 -0.023533 0.374515 0.352734 -0.034051 0.005215 11 C -0.023505 -0.031233 -0.033031 -0.027668 0.375813 -0.051194 12 C 0.553236 -0.043920 -0.022709 0.001384 -0.039431 0.361909 13 C 4.906586 0.509928 -0.043972 0.001075 -0.005873 -0.042418 14 C 0.509928 4.905900 0.553597 0.003488 0.001692 0.007381 15 C -0.043972 0.553597 4.999125 -0.033809 0.002378 0.000138 16 H 0.001075 0.003488 -0.033809 0.605961 0.004407 -0.000156 17 H -0.005873 0.001692 0.002378 0.004407 0.602083 -0.000657 18 H -0.042418 0.007381 0.000138 -0.000156 -0.000657 0.613636 19 H 0.367140 -0.051737 0.006076 0.000017 -0.000050 -0.007993 20 H -0.051764 0.367123 -0.052125 -0.000199 -0.000001 -0.000145 21 H 0.007378 -0.042415 0.361917 -0.000665 -0.000112 -0.000004 22 H 0.003497 0.001072 0.001393 -0.012410 -0.042558 -0.000667 23 H 0.001684 -0.005855 -0.039441 -0.042583 -0.012448 -0.000112 19 20 21 22 23 1 C 0.000000 0.000000 -0.000038 -0.000290 -0.000014 2 C 0.000629 -0.000073 0.001096 -0.010484 0.000341 3 C -0.000075 0.000633 -0.008885 0.000554 0.002061 4 H 0.000000 0.000000 0.000000 0.000258 -0.000002 5 H 0.000000 0.000000 0.000009 -0.001798 0.000088 6 H 0.000299 0.000020 -0.000033 0.000522 0.000003 7 H 0.000020 0.000297 -0.000376 -0.000050 -0.000059 8 O 0.000001 -0.000014 0.000523 0.000123 0.000029 9 O -0.000014 0.000001 -0.000011 0.013061 -0.000028 10 C -0.000155 0.005699 -0.051205 -0.027678 0.375833 11 C 0.005697 -0.000156 0.005215 0.352762 -0.034071 12 C -0.052129 0.006078 0.000136 -0.033814 0.002390 13 C 0.367140 -0.051764 0.007378 0.003497 0.001684 14 C -0.051737 0.367123 -0.042415 0.001072 -0.005855 15 C 0.006076 -0.052125 0.361917 0.001393 -0.039441 16 H 0.000017 -0.000199 -0.000665 -0.012410 -0.042583 17 H -0.000050 -0.000001 -0.000112 -0.042558 -0.012448 18 H -0.007993 -0.000145 -0.000004 -0.000667 -0.000112 19 H 0.624206 -0.007408 -0.000145 -0.000199 -0.000001 20 H -0.007408 0.624234 -0.007996 0.000017 -0.000050 21 H -0.000145 -0.007996 0.613632 -0.000156 -0.000656 22 H -0.000199 0.000017 -0.000156 0.605915 0.004403 23 H -0.000001 -0.000050 -0.000656 0.004403 0.602112 Mulliken charges: 1 1 C 0.199167 2 C 0.074694 3 C 0.074863 4 H 0.150518 5 H 0.140572 6 H 0.168140 7 H 0.168187 8 O -0.473898 9 O -0.474035 10 C -0.285574 11 C -0.285465 12 C -0.149487 13 C -0.110664 14 C -0.110648 15 C -0.149458 16 H 0.146546 17 H 0.146384 18 H 0.122817 19 H 0.115821 20 H 0.115830 21 H 0.122792 22 H 0.146523 23 H 0.146373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490257 2 C 0.242834 3 C 0.243051 8 O -0.473898 9 O -0.474035 10 C 0.007346 11 C 0.007443 12 C -0.026670 13 C 0.005156 14 C 0.005182 15 C -0.026666 APT charges: 1 1 C 0.788499 2 C 0.345408 3 C 0.346088 4 H -0.078405 5 H -0.070699 6 H 0.008091 7 H 0.008219 8 O -0.678824 9 O -0.678172 10 C 0.068939 11 C 0.068950 12 C 0.123878 13 C -0.099744 14 C -0.098643 15 C 0.123159 16 H -0.021288 17 H -0.041884 18 H -0.027085 19 H 0.001936 20 H 0.001886 21 H -0.027101 22 H -0.021303 23 H -0.041906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639395 2 C 0.353498 3 C 0.354307 8 O -0.678824 9 O -0.678172 10 C 0.005746 11 C 0.005763 12 C 0.096793 13 C -0.097808 14 C -0.096757 15 C 0.096058 Electronic spatial extent (au): = 1462.9121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0607 YY= -66.2576 ZZ= -61.0978 XY= -0.0028 XZ= 2.5912 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5887 YY= -1.7856 ZZ= 3.3743 XY= -0.0028 XZ= 2.5912 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3377 YYY= 0.0089 ZZZ= -4.5878 XYY= -4.5856 XXY= -0.0140 XXZ= 2.3230 XZZ= 4.2933 YZZ= -0.0049 YYZ= -4.6297 XYZ= -0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3973 YYYY= -454.0224 ZZZZ= -400.8085 XXXY= -0.0329 XXXZ= 25.2351 YYYX= 0.0022 YYYZ= -0.0028 ZZZX= -1.4159 ZZZY= 0.0203 XXYY= -270.3163 XXZZ= -230.4642 YYZZ= -137.0174 XXYZ= -0.0203 YYXZ= 2.4748 ZZXY= 0.0054 N-N= 6.505288994175D+02 E-N=-2.466026400354D+03 KE= 4.958566935830D+02 Exact polarizability: 121.190 -0.012 96.577 6.401 -0.005 86.091 Approx polarizability: 204.012 -0.058 180.116 8.214 0.012 127.239 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 --- -528.8354 -6.5856 -0.0002 0.0011 0.0011 1.4595 Low frequencies --- 12.4861 98.4888 123.0310 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6358478 5.1134786 9.0321575 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 -- -528.8354 98.4840 123.0273 Red. masses -- 6.9479 4.2689 2.4713 Frc consts -- 1.1448 0.0244 0.0220 IR Inten -- 0.4128 0.0098 10.0897 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 -0.15 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 0.02 4 1 0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 -0.63 5 1 0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 -0.06 6 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 7 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 0.04 0.00 0.01 8 8 0.03 -0.02 0.03 0.03 0.08 0.15 -0.09 -0.01 0.13 9 8 0.03 0.02 0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 10 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 0.03 0.00 -0.04 11 6 0.00 0.00 -0.02 0.07 -0.15 0.02 0.03 0.00 -0.04 12 6 -0.33 0.08 0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 13 6 -0.01 0.06 0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 14 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 -0.02 0.00 -0.02 15 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.02 -0.01 0.00 -0.03 16 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.08 17 1 0.11 -0.02 0.11 0.07 -0.10 -0.02 0.05 0.01 -0.02 18 1 -0.16 0.06 0.05 0.31 -0.06 0.07 -0.01 0.00 -0.03 19 1 0.16 -0.01 -0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 20 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 21 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 22 1 0.03 0.01 -0.14 0.09 -0.24 0.08 0.04 -0.01 -0.08 23 1 0.11 0.02 0.10 -0.07 -0.10 0.02 0.06 -0.01 -0.02 4 5 6 A A A Frequencies -- 135.1238 172.9929 200.0028 Red. masses -- 4.5131 4.0393 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4470 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 3 6 -0.06 -0.07 0.09 0.02 0.01 -0.09 -0.01 -0.02 0.00 4 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 5 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 6 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 7 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 8 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 9 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 10 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 11 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 12 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 13 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 14 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 15 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 16 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 17 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 18 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 19 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 20 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 21 1 0.29 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 22 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 23 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 7 8 9 A A A Frequencies -- 244.2492 278.3640 369.6401 Red. masses -- 6.9585 4.5425 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3915 0.2561 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 4 1 0.00 0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 5 1 0.00 -0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 6 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 7 1 0.22 -0.31 0.01 0.08 0.03 0.07 -0.18 0.01 0.17 8 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 9 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 10 6 0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 11 6 -0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 12 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 13 6 -0.02 0.12 0.04 -0.25 0.00 0.08 0.04 0.00 -0.12 14 6 0.02 0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 15 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 16 1 0.05 0.10 -0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 17 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 18 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 19 1 -0.02 0.14 0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 20 1 0.02 0.14 -0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 21 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 22 1 -0.05 0.10 0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 23 1 0.05 0.00 -0.07 0.02 0.01 -0.09 0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8355 539.4766 592.9185 Red. masses -- 4.7171 4.0279 3.8967 Frc consts -- 0.7168 0.6907 0.8071 IR Inten -- 6.5689 0.8392 0.0398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 3 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.20 0.00 0.19 4 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 6 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 0.23 -0.04 -0.22 7 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 8 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 9 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 10 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.05 11 6 0.02 0.11 0.05 0.03 0.15 0.16 0.01 0.07 0.04 12 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 0.11 -0.03 0.01 13 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 -0.03 -0.06 0.17 14 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.07 -0.16 15 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 -0.10 -0.04 -0.01 16 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 17 1 -0.10 0.10 -0.06 0.09 0.09 0.25 -0.17 0.03 -0.12 18 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 -0.05 -0.01 -0.02 19 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 -0.18 0.03 0.34 20 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 21 1 0.03 -0.03 0.06 0.01 -0.05 0.10 0.05 -0.03 0.02 22 1 -0.02 0.10 0.17 0.08 0.09 0.12 -0.06 0.08 0.25 23 1 0.10 0.10 0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 13 14 15 A A A Frequencies -- 595.6453 707.3972 745.7547 Red. masses -- 5.4294 1.2350 5.6454 Frc consts -- 1.1349 0.3641 1.8498 IR Inten -- 0.8931 31.6081 1.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 2 6 -0.06 -0.02 0.08 0.01 -0.02 0.03 -0.09 -0.02 -0.09 3 6 -0.04 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 4 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 5 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 6 1 -0.21 0.00 0.15 -0.26 0.06 0.19 0.14 0.22 0.04 7 1 -0.19 0.00 0.13 -0.26 -0.06 0.19 0.14 -0.22 0.04 8 8 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 10 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 11 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 12 6 0.01 0.31 -0.02 0.02 -0.05 -0.01 -0.01 0.01 0.01 13 6 0.14 0.03 0.16 -0.04 0.02 0.04 -0.03 0.01 0.04 14 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 15 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 16 1 -0.09 0.04 0.05 0.00 -0.02 -0.02 0.03 0.04 -0.07 17 1 -0.13 -0.11 -0.19 -0.01 -0.01 -0.02 0.05 0.04 0.05 18 1 0.05 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 19 1 0.04 -0.21 0.06 0.31 -0.03 -0.24 0.27 -0.07 -0.22 20 1 0.02 0.21 0.09 0.31 0.03 -0.24 0.27 0.07 -0.22 21 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 22 1 -0.09 -0.04 0.03 0.00 0.02 -0.02 0.03 -0.04 -0.07 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 -- 782.8976 811.9939 834.9244 Red. masses -- 1.2027 1.8122 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7245 0.0034 19.2683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 3 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 4 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 5 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 6 1 0.36 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 7 1 0.37 0.21 -0.32 -0.17 -0.05 0.21 -0.36 -0.21 0.42 8 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 9 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 10 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 11 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 12 6 -0.02 0.05 0.00 0.02 0.07 -0.01 -0.02 -0.02 0.01 13 6 -0.03 0.00 0.03 0.10 -0.04 -0.03 -0.06 0.01 0.00 14 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 0.06 0.01 0.00 15 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 16 1 0.07 0.09 -0.16 0.00 -0.04 -0.11 -0.02 -0.01 0.05 17 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.01 0.15 18 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.11 19 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.05 -0.18 20 1 0.22 0.09 -0.21 0.15 0.00 -0.18 -0.14 -0.04 0.18 21 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 22 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.02 -0.06 23 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1721 855.6437 875.8241 Red. masses -- 2.2453 1.4315 3.2611 Frc consts -- 0.9338 0.6175 1.4738 IR Inten -- 0.0201 0.2019 20.3590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.17 0.08 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 6 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 7 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.34 0.38 -0.19 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 10 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 11 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 12 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 13 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 14 6 -0.05 -0.01 -0.05 0.01 -0.01 -0.04 0.04 0.02 -0.03 15 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 16 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 17 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.01 0.03 0.00 18 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 19 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.15 0.13 0.01 -0.09 20 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.14 0.01 0.10 21 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 22 1 -0.08 0.41 0.35 0.13 -0.17 -0.17 -0.01 0.03 -0.06 23 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8052 948.6920 961.8722 Red. masses -- 2.2213 3.1666 1.2951 Frc consts -- 1.1193 1.6792 0.7060 IR Inten -- 0.6114 48.4096 1.6062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 2 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 3 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 4 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 5 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 6 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.13 -0.20 -0.15 7 1 0.01 0.10 -0.11 -0.39 0.19 -0.06 0.12 0.20 -0.15 8 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 9 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 10 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 11 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 12 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.00 0.06 13 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.05 14 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.02 -0.04 15 6 -0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 16 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 17 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.01 -0.15 0.02 18 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 19 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.26 0.10 0.21 20 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.23 -0.09 0.19 21 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 0.49 0.07 -0.16 22 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.02 0.01 23 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.01 25 26 27 A A A Frequencies -- 962.4941 1007.0639 1012.0980 Red. masses -- 1.7849 5.4120 1.7601 Frc consts -- 0.9742 3.2339 1.0623 IR Inten -- 12.9536 19.6500 7.3903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 2 6 0.01 0.02 -0.01 -0.21 0.06 -0.19 0.02 -0.02 -0.01 3 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 4 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 5 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 6 1 0.07 0.05 0.00 -0.15 0.24 -0.08 -0.08 0.01 0.05 7 1 -0.08 0.03 0.02 -0.15 -0.24 -0.08 0.08 0.01 -0.05 8 8 0.00 -0.03 0.00 0.05 -0.17 0.02 0.01 0.01 0.00 9 8 0.00 -0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 10 6 0.02 0.04 -0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 11 6 -0.02 0.04 0.06 0.01 -0.02 0.00 0.02 0.03 0.08 12 6 -0.01 -0.10 0.01 -0.02 0.03 0.04 0.05 -0.09 -0.04 13 6 0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 14 6 -0.03 0.04 0.12 0.00 0.00 -0.03 0.08 0.06 0.05 15 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 16 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 17 1 0.06 0.08 0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 18 1 0.11 -0.11 0.01 0.23 -0.01 -0.02 -0.49 0.00 0.33 19 1 -0.50 0.13 0.32 -0.08 0.01 0.03 0.15 -0.03 -0.27 20 1 0.53 0.14 -0.34 -0.09 -0.01 0.04 -0.15 -0.02 0.27 21 1 -0.16 -0.12 0.00 0.24 0.00 -0.03 0.48 0.00 -0.33 22 1 0.02 0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 0.05 23 1 -0.06 0.07 -0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2391 1053.6269 1071.1443 Red. masses -- 2.7682 1.9942 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1874 5.9494 96.9883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 2 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 3 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 4 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 5 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 6 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.17 7 1 -0.01 -0.13 0.08 -0.06 0.00 -0.03 0.29 -0.50 0.16 8 8 0.01 0.00 0.01 0.02 0.01 0.01 0.07 0.00 0.06 9 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 10 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 11 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 12 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 13 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 14 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 15 6 0.05 -0.14 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 16 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 17 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 18 1 0.15 0.16 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 19 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 20 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 21 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 22 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 23 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.3102 1111.4538 1158.1772 Red. masses -- 3.1548 1.7231 1.4830 Frc consts -- 2.2299 1.2541 1.1721 IR Inten -- 0.6404 0.6258 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 4 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 5 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 6 1 0.59 -0.11 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 7 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 8 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 9 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 10 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 11 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 12 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 13 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 14 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 15 6 0.02 -0.01 -0.02 0.04 -0.01 0.06 0.00 0.00 0.00 16 1 0.01 0.04 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 17 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 18 1 0.04 -0.03 -0.02 0.10 0.03 0.31 0.02 0.00 0.02 19 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 20 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 21 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 22 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 23 1 0.05 -0.01 0.08 -0.03 -0.24 -0.12 0.01 0.03 0.02 34 35 36 A A A Frequencies -- 1184.5333 1184.7898 1206.2030 Red. masses -- 1.1419 1.1712 1.8406 Frc consts -- 0.9440 0.9687 1.5778 IR Inten -- 45.3480 1.6466 208.3138 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.01 0.00 0.00 0.09 0.00 0.06 2 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 3 6 0.03 -0.01 0.01 0.01 0.00 0.00 0.06 -0.05 0.05 4 1 0.04 0.00 0.06 0.01 0.02 0.01 0.09 0.00 0.09 5 1 -0.05 0.00 -0.01 -0.01 -0.02 0.00 -0.03 0.00 0.03 6 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 0.31 0.18 7 1 0.00 -0.03 0.04 0.00 -0.01 0.01 0.31 -0.31 0.18 8 8 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.10 -0.02 -0.08 9 8 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.10 0.02 -0.08 10 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 11 6 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 12 6 0.03 0.01 0.02 -0.04 -0.03 -0.05 0.01 0.01 0.00 13 6 -0.02 -0.02 -0.02 0.02 0.03 0.01 0.00 0.01 0.00 14 6 -0.01 0.01 -0.01 -0.02 0.04 -0.02 0.00 -0.01 0.00 15 6 0.01 0.00 0.00 0.05 -0.04 0.05 0.01 -0.01 0.00 16 1 -0.06 -0.27 -0.18 -0.02 -0.11 -0.07 -0.02 -0.01 -0.02 17 1 0.01 -0.01 0.04 0.01 -0.11 0.05 0.07 -0.27 0.20 18 1 0.24 0.03 0.44 -0.25 -0.04 -0.38 -0.10 0.00 -0.18 19 1 -0.20 -0.44 -0.18 0.13 0.28 0.11 0.10 0.23 0.09 20 1 -0.14 0.30 -0.12 -0.19 0.42 -0.17 0.10 -0.23 0.09 21 1 0.13 -0.01 0.28 0.32 -0.05 0.52 -0.10 0.00 -0.18 22 1 -0.06 0.29 -0.19 0.00 0.00 0.00 -0.02 0.01 -0.02 23 1 0.02 0.04 0.06 0.00 -0.10 -0.04 0.07 0.27 0.20 37 38 39 A A A Frequencies -- 1208.0872 1236.3032 1298.8915 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0165 22.2942 3.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 4 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 5 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 6 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 0.03 0.05 0.02 7 1 0.02 -0.03 0.02 0.21 -0.15 0.07 -0.03 0.05 -0.02 8 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 0.02 11 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 -0.02 12 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.02 0.00 0.01 16 1 0.00 -0.01 0.00 0.06 0.22 0.21 0.07 0.40 0.14 17 1 0.00 0.01 0.00 -0.10 0.41 -0.33 0.04 -0.51 0.21 18 1 0.01 0.00 0.01 0.10 -0.02 0.03 0.01 0.01 0.04 19 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 -0.02 -0.02 0.00 20 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 0.02 -0.02 0.00 21 1 -0.01 0.00 -0.01 0.10 0.02 0.03 -0.01 0.01 -0.04 22 1 0.00 -0.01 0.00 0.06 -0.22 0.21 -0.07 0.40 -0.14 23 1 0.00 0.01 0.00 -0.11 -0.41 -0.33 -0.04 -0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2777 1318.7102 1371.3545 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0260 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 5 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 6 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 7 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 8 8 0.01 0.03 0.03 0.00 -0.01 0.00 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 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 11 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 12 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 13 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 14 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 15 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 16 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 17 1 -0.01 0.05 -0.03 -0.07 0.23 -0.18 0.08 -0.24 0.18 18 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 19 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 20 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 21 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 22 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 23 1 0.01 0.05 0.03 -0.07 -0.22 -0.17 -0.08 -0.24 -0.19 43 44 45 A A A Frequencies -- 1403.4402 1453.8246 1464.5465 Red. masses -- 1.5892 2.5660 1.3329 Frc consts -- 1.8442 3.1955 1.6845 IR Inten -- 2.7749 81.0587 4.2243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.06 -0.21 0.01 0.04 -0.03 0.03 4 1 0.00 -0.04 0.00 0.02 -0.01 -0.01 0.00 0.64 0.00 5 1 0.00 -0.04 0.00 -0.02 -0.01 0.01 0.00 0.70 0.00 6 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.13 0.05 7 1 -0.01 0.00 0.01 -0.38 0.15 -0.17 -0.10 0.14 -0.05 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 10 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 11 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 12 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 13 6 0.01 0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 14 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 15 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 16 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 17 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 18 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 -0.01 19 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 20 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 21 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 22 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 23 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8100 1521.1389 1540.2781 Red. masses -- 1.9115 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8108 IR Inten -- 17.0372 1.3318 6.2127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 4 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 5 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 6 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 7 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 11 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 12 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 13 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 14 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 15 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 16 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 17 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 18 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 19 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 20 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 21 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 22 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 23 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.5839 1583.0547 1601.7092 Red. masses -- 2.9916 1.0961 3.6476 Frc consts -- 4.2871 1.6184 5.5134 IR Inten -- 8.0816 7.1346 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 5 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 6 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 7 1 -0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 8 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 11 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 12 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 13 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.15 -0.12 -0.16 14 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 15 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.15 0.08 -0.17 16 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 17 1 0.28 0.09 0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 18 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 19 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.44 0.04 20 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 21 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 22 1 -0.14 0.07 0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 23 1 0.28 -0.08 0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 52 53 54 A A A Frequencies -- 3017.4032 3020.9615 3036.3283 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5778 106.8582 72.4677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.52 0.00 -0.12 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 8 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 0.03 0.02 -0.04 0.00 0.00 0.00 0.02 0.02 -0.04 11 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 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 0.00 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 0.12 -0.04 0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 17 1 0.46 -0.22 -0.47 0.02 -0.01 -0.02 -0.45 0.21 0.46 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 23 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 55 56 57 A A A Frequencies -- 3061.1698 3069.0895 3087.3668 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0494 6.1417 IR Inten -- 86.3753 7.6601 35.9317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 5 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 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 8 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 -0.01 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 11 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 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 0.00 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 0.06 -0.02 0.02 0.63 -0.25 0.18 0.60 -0.24 0.18 17 1 0.00 0.00 0.00 -0.06 0.04 0.08 0.12 -0.07 -0.14 18 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 22 1 0.06 0.02 0.02 -0.62 -0.24 -0.18 0.61 0.24 0.18 23 1 0.00 0.00 0.00 0.07 0.04 -0.09 0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4876 3159.2491 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9188 5.7985 49.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 8 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 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 13 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 -0.02 0.02 -0.03 14 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 0.02 0.02 0.03 15 6 0.01 -0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 16 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.01 0.00 0.01 17 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 18 1 0.05 0.50 -0.04 0.07 0.63 -0.06 -0.05 -0.48 0.04 19 1 0.25 -0.25 0.35 0.15 -0.15 0.21 0.25 -0.25 0.36 20 1 -0.25 -0.25 -0.35 0.15 0.15 0.22 -0.25 -0.25 -0.36 21 1 -0.05 0.50 0.05 0.07 -0.63 -0.06 0.05 -0.49 -0.04 22 1 0.02 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 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 -- 3185.8061 3290.8949 3307.6493 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7690 0.0869 1.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.18 -0.44 0.54 0.17 -0.42 0.51 7 1 0.00 0.00 0.00 -0.18 -0.42 -0.52 0.18 0.44 0.54 8 8 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 -0.30 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 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 -- 944.856391782.091221902.42931 X 0.99987 0.00000 0.01598 Y 0.00001 1.00000 -0.00022 Z -0.01598 0.00022 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) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01271 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509185.5 (Joules/Mol) 121.69826 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.70 177.01 194.41 248.90 287.76 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.41 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.95 1383.92 1384.81 1448.94 1456.18 1470.77 1515.93 1541.14 1575.91 1599.13 1666.36 1704.28 1704.65 1735.45 1738.17 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.73 2107.15 2133.43 2188.58 2216.11 2243.89 2277.66 2304.50 4341.36 4346.48 4368.59 4404.34 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.86 4758.96 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.084 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.566 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.052 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.403 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431196D-73 -73.365325 -168.929905 Total V=0 0.691847D+16 15.840010 36.472970 Vib (Bot) 0.912949D-87 -87.039553 -200.415978 Vib (Bot) 1 0.208447D+01 0.318997 0.734517 Vib (Bot) 2 0.165990D+01 0.220081 0.506755 Vib (Bot) 3 0.150676D+01 0.178043 0.409960 Vib (Bot) 4 0.116379D+01 0.065875 0.151683 Vib (Bot) 5 0.996962D+00 -0.001321 -0.003043 Vib (Bot) 6 0.801224D+00 -0.096246 -0.221614 Vib (Bot) 7 0.691280D+00 -0.160346 -0.369211 Vib (Bot) 8 0.492652D+00 -0.307460 -0.707953 Vib (Bot) 9 0.321377D+00 -0.492985 -1.135140 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224760 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371717 Vib (Bot) 12 0.251808D+00 -0.598931 -1.379089 Vib (V=0) 0.146481D+03 2.165782 4.986897 Vib (V=0) 1 0.264360D+01 0.422196 0.972143 Vib (V=0) 2 0.223357D+01 0.348999 0.803600 Vib (V=0) 3 0.208755D+01 0.319637 0.735991 Vib (V=0) 4 0.176665D+01 0.247151 0.569087 Vib (V=0) 5 0.161532D+01 0.208258 0.479531 Vib (V=0) 6 0.144444D+01 0.159698 0.367719 Vib (V=0) 7 0.135315D+01 0.131346 0.302436 Vib (V=0) 8 0.120193D+01 0.079879 0.183929 Vib (V=0) 9 0.109438D+01 0.039167 0.090185 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640691D+06 5.806649 13.370302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000171 0.000003129 -0.000000307 2 6 0.000047689 0.000000911 -0.000017021 3 6 -0.000053922 -0.000008223 0.000017117 4 1 -0.000000108 0.000003758 -0.000000397 5 1 -0.000003826 -0.000000085 0.000002763 6 1 -0.000012927 0.000000212 0.000010334 7 1 0.000011968 -0.000000020 -0.000011262 8 8 0.000012356 0.000001961 -0.000003276 9 8 -0.000009329 0.000001427 0.000003598 10 6 -0.000001030 0.000002240 0.000014539 11 6 0.000000462 0.000002932 -0.000007454 12 6 -0.000031317 -0.000009544 0.000010173 13 6 0.000027221 0.000002941 0.000006660 14 6 -0.000029527 0.000005719 -0.000005982 15 6 0.000037729 -0.000008561 -0.000008780 16 1 -0.000003166 -0.000000294 -0.000007973 17 1 0.000000273 0.000000369 0.000001804 18 1 0.000008721 -0.000001734 -0.000006770 19 1 0.000001592 0.000000700 -0.000001634 20 1 -0.000000837 0.000001221 0.000001027 21 1 -0.000010339 -0.000001846 0.000004982 22 1 0.000006813 0.000001833 -0.000001597 23 1 0.000001332 0.000000953 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053922 RMS 0.000013110 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017936 RMS 0.000003536 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18372 0.18746 0.23372 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32285 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56593 -0.56482 -0.16962 0.16957 0.14504 D35 D15 D19 R5 D85 1 -0.14488 -0.11842 0.11836 0.11436 -0.11061 Angle between quadratic step and forces= 67.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033610 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R2 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R3 2.69187 0.00000 0.00000 -0.00008 -0.00008 2.69180 R4 2.69172 0.00000 0.00000 0.00007 0.00007 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R7 2.63242 0.00000 0.00000 -0.00022 -0.00022 2.63221 R8 4.37376 0.00000 0.00000 0.00208 0.00208 4.37584 R9 2.03569 0.00001 0.00000 0.00005 0.00005 2.03574 R10 2.63197 0.00001 0.00000 0.00023 0.00023 2.63220 R11 4.37796 -0.00001 0.00000 -0.00201 -0.00201 4.37595 R12 4.44253 0.00000 0.00000 -0.00136 -0.00136 4.44116 R13 4.44276 -0.00001 0.00000 -0.00161 -0.00161 4.44115 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 2.86307 0.00001 0.00000 0.00010 0.00010 2.86316 R16 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R17 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R18 2.86325 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R19 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R20 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R21 2.62043 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R22 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R23 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R24 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R25 2.62017 0.00002 0.00000 0.00012 0.00012 2.62029 R26 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R27 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 A1 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A2 1.91610 0.00000 0.00000 0.00006 0.00006 1.91615 A3 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A4 1.91781 0.00000 0.00000 0.00007 0.00007 1.91788 A5 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A6 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A7 2.21817 0.00000 0.00000 0.00036 0.00036 2.21853 A8 1.90206 0.00001 0.00000 0.00021 0.00021 1.90228 A9 1.86477 0.00000 0.00000 -0.00046 -0.00046 1.86430 A10 1.99431 0.00000 0.00000 0.00021 0.00021 1.99452 A11 1.54483 0.00000 0.00000 -0.00069 -0.00069 1.54415 A12 1.86566 0.00000 0.00000 -0.00009 -0.00009 1.86557 A13 2.21888 0.00000 0.00000 -0.00034 -0.00034 2.21854 A14 1.90251 -0.00001 0.00000 -0.00023 -0.00023 1.90228 A15 1.86383 0.00000 0.00000 0.00046 0.00046 1.86428 A16 1.99476 0.00000 0.00000 -0.00023 -0.00023 1.99452 A17 1.54344 0.00000 0.00000 0.00068 0.00068 1.54413 A18 1.86542 0.00000 0.00000 0.00015 0.00015 1.86558 A19 1.82351 0.00000 0.00000 0.00047 0.00047 1.82398 A20 1.82373 0.00000 0.00000 0.00026 0.00026 1.82399 A21 1.05512 0.00000 0.00000 0.00041 0.00041 1.05553 A22 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A23 1.86552 0.00000 0.00000 -0.00007 -0.00007 1.86544 A24 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A25 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A26 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A27 1.91104 0.00000 0.00000 -0.00004 -0.00004 1.91099 A28 1.87953 0.00000 0.00000 -0.00006 -0.00006 1.87947 A29 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A30 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A31 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A32 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A33 1.87936 0.00000 0.00000 0.00010 0.00010 1.87947 A34 1.91105 0.00000 0.00000 -0.00005 -0.00005 1.91100 A35 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A36 1.63627 0.00000 0.00000 -0.00047 -0.00047 1.63580 A37 1.72776 0.00000 0.00000 -0.00042 -0.00042 1.72735 A38 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73923 A39 2.09853 0.00000 0.00000 0.00024 0.00024 2.09877 A40 2.01633 0.00000 0.00000 0.00011 0.00011 2.01644 A41 2.08075 0.00000 0.00000 0.00006 0.00006 2.08081 A42 2.06725 0.00001 0.00000 0.00015 0.00015 2.06741 A43 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A44 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09053 A45 2.06756 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A46 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A47 2.09932 0.00000 0.00000 0.00007 0.00007 2.09938 A48 1.63534 0.00000 0.00000 0.00043 0.00043 1.63577 A49 1.72692 0.00000 0.00000 0.00041 0.00041 1.72733 A50 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A51 2.09898 0.00000 0.00000 -0.00020 -0.00020 2.09878 A52 2.01653 0.00000 0.00000 -0.00009 -0.00009 2.01644 A53 2.08090 0.00000 0.00000 -0.00008 -0.00008 2.08082 A54 2.15597 0.00000 0.00000 -0.00029 -0.00029 2.15568 A55 2.15567 0.00000 0.00000 0.00001 0.00001 2.15568 D1 -2.59470 0.00000 0.00000 0.00018 0.00018 -2.59452 D2 2.59488 0.00000 0.00000 -0.00036 -0.00036 2.59452 D3 -0.48263 0.00000 0.00000 0.00031 0.00031 -0.48232 D4 -1.57623 0.00000 0.00000 -0.00023 -0.00023 -1.57646 D5 1.57618 0.00000 0.00000 0.00028 0.00028 1.57646 D6 0.48257 0.00000 0.00000 -0.00026 -0.00026 0.48232 D7 -2.24023 0.00000 0.00000 -0.00068 -0.00068 -2.24092 D8 1.92799 0.00000 0.00000 -0.00079 -0.00079 1.92720 D9 -0.15766 0.00000 0.00000 -0.00073 -0.00073 -0.15839 D10 2.24052 0.00000 0.00000 0.00040 0.00040 2.24092 D11 -1.92754 0.00000 0.00000 0.00035 0.00035 -1.92720 D12 0.15801 0.00000 0.00000 0.00038 0.00038 0.15839 D13 -0.00228 0.00001 0.00000 0.00224 0.00224 -0.00003 D14 2.50682 0.00000 0.00000 0.00081 0.00081 2.50763 D15 -1.76690 0.00001 0.00000 0.00111 0.00111 -1.76580 D16 -2.50852 0.00000 0.00000 0.00087 0.00087 -2.50766 D17 0.00058 -0.00001 0.00000 -0.00057 -0.00057 0.00001 D18 2.01003 0.00000 0.00000 -0.00027 -0.00027 2.00976 D19 1.76467 0.00001 0.00000 0.00110 0.00110 1.76577 D20 -2.00942 0.00000 0.00000 -0.00033 -0.00033 -2.00975 D21 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D22 -0.09904 0.00001 0.00000 0.00011 0.00011 -0.09893 D23 -2.69465 0.00000 0.00000 -0.00113 -0.00113 -2.69578 D24 1.91038 0.00000 0.00000 -0.00037 -0.00037 1.91001 D25 1.13259 0.00000 0.00000 0.00014 0.00014 1.13273 D26 -0.98660 0.00000 0.00000 0.00008 0.00008 -0.98653 D27 -3.11391 0.00000 0.00000 0.00014 0.00014 -3.11377 D28 -2.90790 0.00000 0.00000 0.00018 0.00018 -2.90772 D29 1.25609 0.00000 0.00000 0.00011 0.00011 1.25621 D30 -0.87121 0.00000 0.00000 0.00018 0.00018 -0.87103 D31 -0.90172 0.00000 0.00000 0.00017 0.00017 -0.90155 D32 -3.02091 0.00000 0.00000 0.00010 0.00010 -3.02081 D33 1.13497 0.00000 0.00000 0.00017 0.00017 1.13513 D34 0.09812 0.00001 0.00000 0.00080 0.00080 0.09892 D35 2.69628 0.00000 0.00000 -0.00047 -0.00047 2.69581 D36 -1.91031 0.00000 0.00000 0.00031 0.00031 -1.91000 D37 -1.13287 0.00000 0.00000 0.00012 0.00012 -1.13275 D38 0.98643 0.00000 0.00000 0.00008 0.00008 0.98651 D39 3.11363 0.00000 0.00000 0.00012 0.00012 3.11375 D40 2.90756 0.00000 0.00000 0.00014 0.00014 2.90770 D41 -1.25632 0.00000 0.00000 0.00010 0.00010 -1.25622 D42 0.87088 0.00000 0.00000 0.00014 0.00014 0.87102 D43 0.90138 0.00000 0.00000 0.00015 0.00015 0.90154 D44 3.02068 0.00000 0.00000 0.00011 0.00011 3.02079 D45 -1.13530 0.00000 0.00000 0.00015 0.00015 -1.13515 D46 -1.26777 0.00000 0.00000 -0.00002 -0.00002 -1.26779 D47 0.45431 0.00000 0.00000 0.00010 0.00010 0.45442 D48 1.26672 0.00000 0.00000 0.00103 0.00103 1.26775 D49 -0.45500 0.00000 0.00000 0.00056 0.00056 -0.45444 D50 -0.00099 0.00000 0.00000 0.00096 0.00096 -0.00003 D51 2.08808 0.00000 0.00000 0.00107 0.00107 2.08915 D52 -2.16105 0.00000 0.00000 0.00103 0.00103 -2.16002 D53 2.15903 0.00000 0.00000 0.00093 0.00093 2.15996 D54 -2.03508 0.00000 0.00000 0.00103 0.00103 -2.03404 D55 -0.00103 0.00000 0.00000 0.00100 0.00100 -0.00003 D56 -2.09023 0.00000 0.00000 0.00102 0.00102 -2.08921 D57 -0.00115 0.00000 0.00000 0.00112 0.00112 -0.00003 D58 2.03290 0.00000 0.00000 0.00108 0.00108 2.03398 D59 1.22236 0.00000 0.00000 -0.00016 -0.00016 1.22219 D60 -0.56832 0.00000 0.00000 -0.00087 -0.00087 -0.56918 D61 3.01195 0.00000 0.00000 0.00006 0.00006 3.01201 D62 -0.95848 0.00000 0.00000 -0.00015 -0.00015 -0.95863 D63 -2.74915 0.00000 0.00000 -0.00086 -0.00086 -2.75001 D64 0.83111 0.00000 0.00000 0.00007 0.00007 0.83118 D65 -2.95564 0.00000 0.00000 -0.00017 -0.00017 -2.95581 D66 1.53688 0.00000 0.00000 -0.00088 -0.00088 1.53600 D67 -1.16604 0.00000 0.00000 0.00005 0.00005 -1.16599 D68 -0.41980 0.00000 0.00000 -0.00049 -0.00049 -0.42029 D69 1.77175 0.00000 0.00000 -0.00048 -0.00048 1.77127 D70 -2.49166 0.00000 0.00000 -0.00054 -0.00054 -2.49221 D71 -1.22199 0.00000 0.00000 -0.00019 -0.00019 -1.22218 D72 0.57016 0.00000 0.00000 -0.00092 -0.00092 0.56923 D73 -3.01206 0.00000 0.00000 0.00006 0.00006 -3.01200 D74 2.95605 0.00000 0.00000 -0.00023 -0.00023 2.95582 D75 -1.53499 0.00000 0.00000 -0.00096 -0.00096 -1.53595 D76 1.16598 0.00000 0.00000 0.00003 0.00003 1.16601 D77 0.95885 0.00000 0.00000 -0.00021 -0.00021 0.95865 D78 2.75100 0.00000 0.00000 -0.00094 -0.00094 2.75006 D79 -0.83122 0.00000 0.00000 0.00004 0.00004 -0.83117 D80 0.42135 0.00000 0.00000 -0.00100 -0.00100 0.42034 D81 -1.77026 0.00000 0.00000 -0.00095 -0.00095 -1.77121 D82 2.49329 0.00000 0.00000 -0.00103 -0.00103 2.49226 D83 1.13893 0.00000 0.00000 -0.00009 -0.00009 1.13884 D84 -1.75957 0.00000 0.00000 -0.00035 -0.00035 -1.75991 D85 -0.60161 0.00000 0.00000 0.00067 0.00067 -0.60094 D86 2.78308 0.00000 0.00000 0.00041 0.00041 2.78349 D87 2.99667 0.00000 0.00000 -0.00036 -0.00036 2.99630 D88 0.09817 0.00000 0.00000 -0.00062 -0.00062 0.09755 D89 0.00057 -0.00001 0.00000 -0.00056 -0.00056 0.00001 D90 -2.89976 0.00000 0.00000 -0.00026 -0.00026 -2.90002 D91 2.90033 0.00000 0.00000 -0.00031 -0.00031 2.90003 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 -1.13872 0.00000 0.00000 -0.00010 -0.00010 -1.13882 D94 0.60030 0.00000 0.00000 0.00061 0.00061 0.60091 D95 -2.99594 0.00000 0.00000 -0.00035 -0.00035 -2.99629 D96 1.76035 0.00000 0.00000 -0.00041 -0.00041 1.75994 D97 -2.78381 0.00000 0.00000 0.00030 0.00030 -2.78351 D98 -0.09686 0.00000 0.00000 -0.00066 -0.00066 -0.09752 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001409 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-6.567386D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4245 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.393 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3145 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0772 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3928 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3167 -DE/DX = 0.0 ! ! R12 R(5,16) 2.3509 -DE/DX = 0.0 ! ! R13 R(5,22) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0956 -DE/DX = 0.0 ! ! R17 R(10,23) 1.0989 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5152 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0989 -DE/DX = 0.0 ! ! R20 R(11,22) 1.0955 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3867 -DE/DX = 0.0 ! ! R22 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4078 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0883 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3865 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0883 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.0594 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7842 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7906 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.8827 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.8908 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3917 -DE/DX = 0.0 ! ! A7 A(3,2,6) 127.0917 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9802 -DE/DX = 0.0 ! ! A9 A(3,2,12) 106.8433 -DE/DX = 0.0 ! ! A10 A(6,2,9) 114.2653 -DE/DX = 0.0 ! ! A11 A(6,2,12) 88.5125 -DE/DX = 0.0 ! ! A12 A(9,2,12) 106.8942 -DE/DX = 0.0 ! ! A13 A(2,3,7) 127.1323 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0061 -DE/DX = 0.0 ! ! A15 A(2,3,15) 106.7895 -DE/DX = 0.0 ! ! A16 A(7,3,8) 114.2912 -DE/DX = 0.0 ! ! A17 A(7,3,15) 88.4327 -DE/DX = 0.0 ! ! A18 A(8,3,15) 106.8809 -DE/DX = 0.0 ! ! A19 A(1,5,16) 104.4795 -DE/DX = 0.0 ! ! A20 A(1,5,22) 104.4922 -DE/DX = 0.0 ! ! A21 A(16,5,22) 60.454 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8814 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8861 -DE/DX = 0.0 ! ! A24 A(11,10,15) 112.7288 -DE/DX = 0.0 ! ! A25 A(11,10,16) 111.6652 -DE/DX = 0.0 ! ! A26 A(11,10,23) 109.2784 -DE/DX = 0.0 ! ! A27 A(15,10,16) 109.4943 -DE/DX = 0.0 ! ! A28 A(15,10,23) 107.6893 -DE/DX = 0.0 ! ! A29 A(16,10,23) 105.6654 -DE/DX = 0.0 ! ! A30 A(10,11,12) 112.7321 -DE/DX = 0.0 ! ! A31 A(10,11,17) 109.2798 -DE/DX = 0.0 ! ! A32 A(10,11,22) 111.6634 -DE/DX = 0.0 ! ! A33 A(12,11,17) 107.6795 -DE/DX = 0.0 ! ! A34 A(12,11,22) 109.495 -DE/DX = 0.0 ! ! A35 A(17,11,22) 105.6714 -DE/DX = 0.0 ! ! A36 A(2,12,11) 93.7515 -DE/DX = 0.0 ! ! A37 A(2,12,13) 98.9936 -DE/DX = 0.0 ! ! A38 A(2,12,18) 99.6523 -DE/DX = 0.0 ! ! A39 A(11,12,13) 120.2371 -DE/DX = 0.0 ! ! A40 A(11,12,18) 115.5272 -DE/DX = 0.0 ! ! A41 A(13,12,18) 119.218 -DE/DX = 0.0 ! ! A42 A(12,13,14) 118.4449 -DE/DX = 0.0 ! ! A43 A(12,13,19) 120.2898 -DE/DX = 0.0 ! ! A44 A(14,13,19) 119.7804 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.4627 -DE/DX = 0.0 ! ! A46 A(13,14,20) 119.7777 -DE/DX = 0.0 ! ! A47 A(15,14,20) 120.2819 -DE/DX = 0.0 ! ! A48 A(3,15,10) 93.698 -DE/DX = 0.0 ! ! A49 A(3,15,14) 98.9451 -DE/DX = 0.0 ! ! A50 A(3,15,21) 99.6502 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.263 -DE/DX = 0.0 ! ! A52 A(10,15,21) 115.5389 -DE/DX = 0.0 ! ! A53 A(14,15,21) 119.2267 -DE/DX = 0.0 ! ! A54 A(5,16,10) 123.5279 -DE/DX = 0.0 ! ! A55 A(5,22,11) 123.5107 -DE/DX = 0.0 ! ! D1 D(4,1,5,16) -148.6655 -DE/DX = 0.0 ! ! D2 D(4,1,5,22) 148.6757 -DE/DX = 0.0 ! ! D3 D(8,1,5,16) -27.6525 -DE/DX = 0.0 ! ! D4 D(8,1,5,22) -90.3112 -DE/DX = 0.0 ! ! D5 D(9,1,5,16) 90.3082 -DE/DX = 0.0 ! ! D6 D(9,1,5,22) 27.6494 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) -128.356 -DE/DX = 0.0 ! ! D8 D(5,1,8,3) 110.4656 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0332 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) 128.3721 -DE/DX = 0.0 ! ! D11 D(5,1,9,2) -110.4401 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0535 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) -0.1304 -DE/DX = 0.0 ! ! D14 D(6,2,3,8) 143.6305 -DE/DX = 0.0 ! ! D15 D(6,2,3,15) -101.2361 -DE/DX = 0.0 ! ! D16 D(9,2,3,7) -143.7278 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0331 -DE/DX = 0.0 ! ! D18 D(9,2,3,15) 115.1665 -DE/DX = 0.0 ! ! D19 D(12,2,3,7) 101.108 -DE/DX = 0.0 ! ! D20 D(12,2,3,8) -115.1311 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) 0.0023 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6747 -DE/DX = 0.0 ! ! D23 D(6,2,9,1) -154.3922 -DE/DX = 0.0 ! ! D24 D(12,2,9,1) 109.4566 -DE/DX = 0.0 ! ! D25 D(3,2,12,11) 64.8926 -DE/DX = 0.0 ! ! D26 D(3,2,12,13) -56.5282 -DE/DX = 0.0 ! ! D27 D(3,2,12,18) -178.4138 -DE/DX = 0.0 ! ! D28 D(6,2,12,11) -166.6102 -DE/DX = 0.0 ! ! D29 D(6,2,12,13) 71.9689 -DE/DX = 0.0 ! ! D30 D(6,2,12,18) -49.9167 -DE/DX = 0.0 ! ! D31 D(9,2,12,11) -51.6647 -DE/DX = 0.0 ! ! D32 D(9,2,12,13) -173.0855 -DE/DX = 0.0 ! ! D33 D(9,2,12,18) 65.0289 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6218 -DE/DX = 0.0 ! ! D35 D(7,3,8,1) 154.4856 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) -109.4525 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) -64.9089 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) 56.5182 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) 178.3979 -DE/DX = 0.0 ! ! D40 D(7,3,15,10) 166.591 -DE/DX = 0.0 ! ! D41 D(7,3,15,14) -71.982 -DE/DX = 0.0 ! ! D42 D(7,3,15,21) 49.8977 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) 51.6454 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) 173.0725 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) -65.0478 -DE/DX = 0.0 ! ! D46 D(1,5,16,10) -72.6381 -DE/DX = 0.0 ! ! D47 D(22,5,16,10) 26.0303 -DE/DX = 0.0 ! ! D48 D(1,5,22,11) 72.5775 -DE/DX = 0.0 ! ! D49 D(16,5,22,11) -26.0693 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0569 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 119.6385 -DE/DX = 0.0 ! ! D52 D(15,10,11,22) -123.819 -DE/DX = 0.0 ! ! D53 D(16,10,11,12) 123.7033 -DE/DX = 0.0 ! ! D54 D(16,10,11,17) -116.6014 -DE/DX = 0.0 ! ! D55 D(16,10,11,22) -0.0589 -DE/DX = 0.0 ! ! D56 D(23,10,11,12) -119.7614 -DE/DX = 0.0 ! ! D57 D(23,10,11,17) -0.0661 -DE/DX = 0.0 ! ! D58 D(23,10,11,22) 116.4764 -DE/DX = 0.0 ! ! D59 D(11,10,15,3) 70.0358 -DE/DX = 0.0 ! ! D60 D(11,10,15,14) -32.5622 -DE/DX = 0.0 ! ! D61 D(11,10,15,21) 172.5719 -DE/DX = 0.0 ! ! D62 D(16,10,15,3) -54.9168 -DE/DX = 0.0 ! ! D63 D(16,10,15,14) -157.5148 -DE/DX = 0.0 ! ! D64 D(16,10,15,21) 47.6193 -DE/DX = 0.0 ! ! D65 D(23,10,15,3) -169.3455 -DE/DX = 0.0 ! ! D66 D(23,10,15,14) 88.0565 -DE/DX = 0.0 ! ! D67 D(23,10,15,21) -66.8094 -DE/DX = 0.0 ! ! D68 D(11,10,16,5) -24.0528 -DE/DX = 0.0 ! ! D69 D(15,10,16,5) 101.5137 -DE/DX = 0.0 ! ! D70 D(23,10,16,5) -142.7619 -DE/DX = 0.0 ! ! D71 D(10,11,12,2) -70.015 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) 32.6676 -DE/DX = 0.0 ! ! D73 D(10,11,12,18) -172.5784 -DE/DX = 0.0 ! ! D74 D(17,11,12,2) 169.3691 -DE/DX = 0.0 ! ! D75 D(17,11,12,13) -87.9483 -DE/DX = 0.0 ! ! D76 D(17,11,12,18) 66.8057 -DE/DX = 0.0 ! ! D77 D(22,11,12,2) 54.9383 -DE/DX = 0.0 ! ! D78 D(22,11,12,13) 157.6208 -DE/DX = 0.0 ! ! D79 D(22,11,12,18) -47.6251 -DE/DX = 0.0 ! ! D80 D(10,11,22,5) 24.1413 -DE/DX = 0.0 ! ! D81 D(12,11,22,5) -101.4287 -DE/DX = 0.0 ! ! D82 D(17,11,22,5) 142.8548 -DE/DX = 0.0 ! ! D83 D(2,12,13,14) 65.2557 -DE/DX = 0.0 ! ! D84 D(2,12,13,19) -100.8158 -DE/DX = 0.0 ! ! D85 D(11,12,13,14) -34.4698 -DE/DX = 0.0 ! ! D86 D(11,12,13,19) 159.4588 -DE/DX = 0.0 ! ! D87 D(18,12,13,14) 171.6963 -DE/DX = 0.0 ! ! D88 D(18,12,13,19) 5.6249 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) 0.0326 -DE/DX = 0.0 ! ! D90 D(12,13,14,20) -166.1441 -DE/DX = 0.0 ! ! D91 D(19,13,14,15) 166.1768 -DE/DX = 0.0 ! ! D92 D(19,13,14,20) 0.0002 -DE/DX = 0.0 ! ! D93 D(13,14,15,3) -65.2441 -DE/DX = 0.0 ! ! D94 D(13,14,15,10) 34.3946 -DE/DX = 0.0 ! ! D95 D(13,14,15,21) -171.6546 -DE/DX = 0.0 ! ! D96 D(20,14,15,3) 100.8606 -DE/DX = 0.0 ! ! D97 D(20,14,15,10) -159.5007 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 17:47:32 2016.