Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34758/Gau-25937.inp -scrdir=/home/scan-user-1/run/34758/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 25938. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 16-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4899162.cx1/rwf --------------------------------------------------------- # opt=(calcall,ts) freq rb3lyp/6-31g(d) geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=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=-5,116=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.07743 0. 0.27395 C -0.2923 -0.705 -1.09991 C -0.2923 0.705 -1.0999 H 0.06626 -1.34714 -1.90786 H 0.06628 1.34714 -1.90784 C -1.42524 1.13981 -0.23849 O -1.88601 2.2187 0.0981 C -1.42524 -1.13981 -0.23849 O -1.88601 -2.2187 0.0981 C 2.3066 -0.69841 -0.66367 C 2.30659 0.69844 -0.66365 C 1.37104 1.3556 0.13439 C 0.96596 0.76101 1.43889 C 0.96597 -0.76105 1.43887 C 1.37105 -1.3556 0.13435 H 1.21238 2.44147 0.03113 H 2.9149 1.25464 -1.39128 H 1.6927 1.13056 2.21576 H -0.04492 1.14585 1.74454 H -0.0449 -1.14591 1.74452 H 1.69272 -1.1306 2.21573 H 1.2124 -2.44146 0.03107 H 2.91491 -1.25459 -1.39131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.41 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4882 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.171 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4882 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.171 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.2205 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3968 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(10,23) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3943 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4897 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.1022 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5221 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.1262 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.124 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4897 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.124 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.1262 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.1022 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 107.9142 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 125.9965 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 106.9882 calculate D2E/DX2 analytically ! ! A4 A(3,2,15) 107.4378 calculate D2E/DX2 analytically ! ! A5 A(4,2,8) 120.4099 calculate D2E/DX2 analytically ! ! A6 A(4,2,15) 89.5901 calculate D2E/DX2 analytically ! ! A7 A(8,2,15) 99.5921 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 125.9965 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 106.9883 calculate D2E/DX2 analytically ! ! A10 A(2,3,12) 107.438 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 120.4101 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 89.59 calculate D2E/DX2 analytically ! ! A13 A(6,3,12) 99.5915 calculate D2E/DX2 analytically ! ! A14 A(1,6,3) 109.0504 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 116.0939 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 134.8556 calculate D2E/DX2 analytically ! ! A17 A(1,8,2) 109.0504 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 116.0939 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 134.8555 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 118.1216 calculate D2E/DX2 analytically ! ! A21 A(11,10,23) 120.3895 calculate D2E/DX2 analytically ! ! A22 A(15,10,23) 120.7699 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 118.1216 calculate D2E/DX2 analytically ! ! A24 A(10,11,17) 120.3895 calculate D2E/DX2 analytically ! ! A25 A(12,11,17) 120.7699 calculate D2E/DX2 analytically ! ! A26 A(3,12,11) 92.7186 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 99.7821 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 97.5666 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 119.7045 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 120.4837 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 115.8545 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 113.5225 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 107.3147 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 110.2431 calculate D2E/DX2 analytically ! ! A35 A(14,13,18) 109.1566 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.0224 calculate D2E/DX2 analytically ! ! A37 A(18,13,19) 106.2862 calculate D2E/DX2 analytically ! ! A38 A(13,14,15) 113.5225 calculate D2E/DX2 analytically ! ! A39 A(13,14,20) 110.0224 calculate D2E/DX2 analytically ! ! A40 A(13,14,21) 109.1566 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 110.2432 calculate D2E/DX2 analytically ! ! A42 A(15,14,21) 107.3147 calculate D2E/DX2 analytically ! ! A43 A(20,14,21) 106.2862 calculate D2E/DX2 analytically ! ! A44 A(2,15,10) 92.7192 calculate D2E/DX2 analytically ! ! A45 A(2,15,14) 99.7822 calculate D2E/DX2 analytically ! ! A46 A(2,15,22) 97.5665 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 119.7044 calculate D2E/DX2 analytically ! ! A48 A(10,15,22) 120.4837 calculate D2E/DX2 analytically ! ! A49 A(14,15,22) 115.8544 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -0.9205 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) 178.954 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) 0.9204 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) -178.9541 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) -0.0009 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) 151.1785 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,12) -102.646 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,5) -151.1796 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,12) 106.1752 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,5) 102.6443 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,6) -106.1763 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,12) -0.0008 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,1) -0.5661 calculate D2E/DX2 analytically ! ! D15 D(3,2,8,9) 179.2749 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,1) -153.6783 calculate D2E/DX2 analytically ! ! D17 D(4,2,8,9) 26.1627 calculate D2E/DX2 analytically ! ! D18 D(15,2,8,1) 111.1135 calculate D2E/DX2 analytically ! ! D19 D(15,2,8,9) -69.0455 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,10) -59.3672 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,14) 61.4027 calculate D2E/DX2 analytically ! ! D22 D(3,2,15,22) 179.3921 calculate D2E/DX2 analytically ! ! D23 D(4,2,15,10) 68.4987 calculate D2E/DX2 analytically ! ! D24 D(4,2,15,14) -170.7314 calculate D2E/DX2 analytically ! ! D25 D(4,2,15,22) -52.742 calculate D2E/DX2 analytically ! ! D26 D(8,2,15,10) -170.6932 calculate D2E/DX2 analytically ! ! D27 D(8,2,15,14) -49.9233 calculate D2E/DX2 analytically ! ! D28 D(8,2,15,22) 68.0661 calculate D2E/DX2 analytically ! ! D29 D(2,3,6,1) 0.5665 calculate D2E/DX2 analytically ! ! D30 D(2,3,6,7) -179.2746 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,1) 153.6792 calculate D2E/DX2 analytically ! ! D32 D(5,3,6,7) -26.1619 calculate D2E/DX2 analytically ! ! D33 D(12,3,6,1) -111.113 calculate D2E/DX2 analytically ! ! D34 D(12,3,6,7) 69.0459 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,11) 59.3686 calculate D2E/DX2 analytically ! ! D36 D(2,3,12,13) -61.4013 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,16) -179.3907 calculate D2E/DX2 analytically ! ! D38 D(5,3,12,11) -68.4973 calculate D2E/DX2 analytically ! ! D39 D(5,3,12,13) 170.7328 calculate D2E/DX2 analytically ! ! D40 D(5,3,12,16) 52.7434 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,11) 170.6945 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,13) 49.9246 calculate D2E/DX2 analytically ! ! D43 D(6,3,12,16) -68.0648 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) 0.0001 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) -170.3604 calculate D2E/DX2 analytically ! ! D46 D(23,10,11,12) 170.3605 calculate D2E/DX2 analytically ! ! D47 D(23,10,11,17) 0.0001 calculate D2E/DX2 analytically ! ! D48 D(11,10,15,2) 68.5589 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,14) -34.3219 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,22) 168.9827 calculate D2E/DX2 analytically ! ! D51 D(23,10,15,2) -101.7634 calculate D2E/DX2 analytically ! ! D52 D(23,10,15,14) 155.3559 calculate D2E/DX2 analytically ! ! D53 D(23,10,15,22) -1.3396 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,3) -68.5587 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 34.3216 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,16) -168.9823 calculate D2E/DX2 analytically ! ! D57 D(17,11,12,3) 101.7635 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,13) -155.3562 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,16) 1.3399 calculate D2E/DX2 analytically ! ! D60 D(3,12,13,14) 66.0024 calculate D2E/DX2 analytically ! ! D61 D(3,12,13,18) -173.2954 calculate D2E/DX2 analytically ! ! D62 D(3,12,13,19) -57.9514 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,14) -32.843 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,18) 87.8592 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,19) -156.7968 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,14) 169.4191 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,18) -69.8787 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,19) 45.4653 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,15) -0.0005 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,20) -124.0742 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,21) 119.6581 calculate D2E/DX2 analytically ! ! D72 D(18,13,14,15) -119.6591 calculate D2E/DX2 analytically ! ! D73 D(18,13,14,20) 116.2672 calculate D2E/DX2 analytically ! ! D74 D(18,13,14,21) -0.0005 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) 124.0732 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,20) -0.0005 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,21) -116.2682 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,2) -66.0024 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) 32.8438 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,22) -169.419 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,2) 57.9514 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,10) 156.7976 calculate D2E/DX2 analytically ! ! D83 D(20,14,15,22) -45.4652 calculate D2E/DX2 analytically ! ! D84 D(21,14,15,2) 173.2954 calculate D2E/DX2 analytically ! ! D85 D(21,14,15,10) -87.8584 calculate D2E/DX2 analytically ! ! D86 D(21,14,15,22) 69.8788 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 8 0 -2.077430 0.000001 0.273945 2 6 0 -0.292301 -0.705002 -1.099906 3 6 0 -0.292300 0.705004 -1.099903 4 1 0 0.066261 -1.347136 -1.907856 5 1 0 0.066276 1.347141 -1.907843 6 6 0 -1.425236 1.139810 -0.238488 7 8 0 -1.886009 2.218699 0.098099 8 6 0 -1.425236 -1.139807 -0.238487 9 8 0 -1.886008 -2.218697 0.098100 10 6 0 2.306597 -0.698407 -0.663669 11 6 0 2.306592 0.698436 -0.663652 12 6 0 1.371040 1.355604 0.134387 13 6 0 0.965963 0.761014 1.438890 14 6 0 0.965974 -0.761047 1.438873 15 6 0 1.371048 -1.355602 0.134353 16 1 0 1.212384 2.441467 0.031125 17 1 0 2.914898 1.254643 -1.391276 18 1 0 1.692697 1.130561 2.215757 19 1 0 -0.044924 1.145853 1.744539 20 1 0 -0.044904 -1.145907 1.744523 21 1 0 1.692720 -1.130601 2.215725 22 1 0 1.212405 -2.441464 0.031068 23 1 0 2.914908 -1.254591 -1.391306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360335 0.000000 3 C 2.360334 1.410006 0.000000 4 H 3.342221 1.092559 2.234420 0.000000 5 H 3.342224 2.234420 1.092559 2.694277 0.000000 6 C 1.409648 2.330003 1.488165 3.346080 2.248187 7 O 2.233872 3.538806 2.503275 4.533254 2.931695 8 C 1.409648 1.488166 2.330002 2.248186 3.346083 9 O 2.233872 2.503276 3.538805 2.931694 4.533257 10 C 4.537244 2.635264 2.985653 2.643474 3.278913 11 C 4.537239 2.985666 2.635260 3.278946 2.643453 12 C 3.707975 2.921692 2.171049 3.630153 2.423466 13 C 3.346413 3.190285 2.834049 4.056411 3.514770 14 C 3.346425 2.834043 3.190289 3.514766 4.056405 15 C 3.707984 2.171038 2.921680 2.423460 3.630126 16 H 4.103972 3.666548 2.560976 4.407579 2.504139 17 H 5.410214 3.769778 3.266974 3.892408 2.896557 18 H 4.388924 4.278216 3.887790 5.078234 4.438044 19 H 2.758025 3.402606 2.889012 4.423499 3.659615 20 H 2.758054 2.889010 3.402621 3.659606 4.423508 21 H 4.388941 3.887783 4.278217 4.438038 5.078223 22 H 4.103992 2.560966 3.666537 2.504122 4.407552 23 H 5.410222 3.266979 3.769763 2.896580 3.892368 6 7 8 9 10 6 C 0.000000 7 O 1.220493 0.000000 8 C 2.279617 3.406635 0.000000 9 O 3.406636 4.437395 1.220493 0.000000 10 C 4.181673 5.164081 3.781824 4.524324 0.000000 11 C 3.781813 4.524308 4.181679 5.164089 1.396842 12 C 2.829269 3.369661 3.766335 4.835836 2.393976 13 C 2.945321 3.472220 3.484903 4.337065 2.889284 14 C 3.484922 4.337092 2.945316 3.472206 2.494369 15 C 3.766337 4.835842 2.829273 3.369668 1.394272 16 H 2.953649 3.107113 4.455923 5.596574 3.396888 17 H 4.492089 5.118237 5.089113 6.109912 2.171139 18 H 3.967985 4.298332 4.571586 5.339394 3.465991 19 H 2.416132 2.692835 3.325943 4.173792 3.838021 20 H 3.325980 4.173841 2.416129 2.692814 3.395468 21 H 4.571605 5.339424 3.967984 4.298323 2.975659 22 H 4.455932 5.596587 2.953662 3.107134 2.172134 23 H 5.089105 6.109900 4.492106 5.118264 1.099472 11 12 13 14 15 11 C 0.000000 12 C 1.394272 0.000000 13 C 2.494370 1.489749 0.000000 14 C 2.889283 2.519122 1.522062 0.000000 15 C 2.393977 2.711207 2.519122 1.489750 0.000000 16 H 2.172133 1.102239 2.206002 3.506931 3.801784 17 H 1.099472 2.172864 3.471578 3.983849 3.394759 18 H 2.975667 2.118067 1.126157 2.170221 3.258330 19 H 3.395466 2.154423 1.124017 2.179820 3.294686 20 H 3.838025 3.294692 2.179819 1.124017 2.154424 21 H 3.465981 3.258322 2.170221 1.126157 2.118068 22 H 3.396888 3.801785 3.506931 2.206002 1.102239 23 H 2.171139 3.394759 3.983850 3.471576 2.172864 16 17 18 19 20 16 H 0.000000 17 H 2.516015 0.000000 18 H 2.592641 3.810493 0.000000 19 H 2.489021 4.313434 1.800446 0.000000 20 H 4.169623 4.935210 2.902349 2.291760 0.000000 21 H 4.214602 4.493725 2.261162 2.902355 1.800446 22 H 4.882931 4.310771 4.214607 4.169617 2.489021 23 H 4.310771 2.509234 4.493735 4.935206 4.313435 21 22 23 21 H 0.000000 22 H 2.592642 0.000000 23 H 3.810484 2.516015 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.077430 0.000000 0.273945 2 6 0 -0.292301 -0.705002 -1.099906 3 6 0 -0.292300 0.705004 -1.099903 4 1 0 0.066261 -1.347136 -1.907856 5 1 0 0.066276 1.347141 -1.907843 6 6 0 -1.425236 1.139810 -0.238488 7 8 0 -1.886009 2.218699 0.098099 8 6 0 -1.425236 -1.139807 -0.238487 9 8 0 -1.886008 -2.218697 0.098100 10 6 0 2.306597 -0.698407 -0.663669 11 6 0 2.306592 0.698436 -0.663652 12 6 0 1.371040 1.355604 0.134387 13 6 0 0.965963 0.761014 1.438890 14 6 0 0.965974 -0.761047 1.438873 15 6 0 1.371048 -1.355602 0.134352 16 1 0 1.212384 2.441467 0.031125 17 1 0 2.914898 1.254643 -1.391276 18 1 0 1.692697 1.130561 2.215757 19 1 0 -0.044924 1.145853 1.744539 20 1 0 -0.044904 -1.145907 1.744522 21 1 0 1.692720 -1.130601 2.215725 22 1 0 1.212405 -2.441464 0.031068 23 1 0 2.914908 -1.254591 -1.391306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200710 0.8807497 0.6753621 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6295283637 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.667265501 A.U. after 15 cycles Convg = 0.8922D-08 -V/T = 2.0095 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D+02 9.73D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D+01 9.00D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.33D-01 1.72D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.70D-03 2.02D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-05 5.28D-04. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-08 1.67D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-11 5.13D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 9.21D-15 1.26D-08. Inverted reduced A of dimension 413 with in-core refinement. Isotropic polarizability for W= 0.000000 111.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19949 -19.14811 -19.14811 -10.32826 -10.32824 Alpha occ. eigenvalues -- -10.23689 -10.23686 -10.23268 -10.23219 -10.21414 Alpha occ. eigenvalues -- -10.21359 -10.21294 -10.21272 -1.11782 -1.04915 Alpha occ. eigenvalues -- -1.00615 -0.88308 -0.81675 -0.77586 -0.77430 Alpha occ. eigenvalues -- -0.68318 -0.63784 -0.62540 -0.60820 -0.57444 Alpha occ. eigenvalues -- -0.53858 -0.50939 -0.49983 -0.48774 -0.46005 Alpha occ. eigenvalues -- -0.45537 -0.44645 -0.43826 -0.43438 -0.42511 Alpha occ. eigenvalues -- -0.42179 -0.40700 -0.39230 -0.37518 -0.36658 Alpha occ. eigenvalues -- -0.35437 -0.34739 -0.31012 -0.30024 -0.26823 Alpha occ. eigenvalues -- -0.25940 -0.24839 Alpha virt. eigenvalues -- -0.07481 -0.05273 0.02765 0.03766 0.06334 Alpha virt. eigenvalues -- 0.09142 0.09467 0.10289 0.11814 0.11830 Alpha virt. eigenvalues -- 0.14671 0.15008 0.16476 0.16833 0.18340 Alpha virt. eigenvalues -- 0.18631 0.20983 0.21569 0.22734 0.24226 Alpha virt. eigenvalues -- 0.27814 0.27981 0.31484 0.31859 0.38207 Alpha virt. eigenvalues -- 0.40633 0.42050 0.45329 0.45592 0.47181 Alpha virt. eigenvalues -- 0.49585 0.50699 0.53050 0.53478 0.53847 Alpha virt. eigenvalues -- 0.55351 0.58181 0.58849 0.60213 0.61785 Alpha virt. eigenvalues -- 0.62768 0.63142 0.64837 0.65629 0.66903 Alpha virt. eigenvalues -- 0.69712 0.70116 0.74151 0.76348 0.77142 Alpha virt. eigenvalues -- 0.77979 0.79362 0.80133 0.80568 0.81251 Alpha virt. eigenvalues -- 0.81678 0.82141 0.83122 0.84671 0.85385 Alpha virt. eigenvalues -- 0.85611 0.87573 0.89080 0.90746 0.93196 Alpha virt. eigenvalues -- 0.93641 0.96995 0.99192 0.99301 1.01845 Alpha virt. eigenvalues -- 1.04157 1.06572 1.08683 1.10279 1.10910 Alpha virt. eigenvalues -- 1.16133 1.16618 1.18245 1.21723 1.23646 Alpha virt. eigenvalues -- 1.25583 1.30221 1.33041 1.35121 1.39777 Alpha virt. eigenvalues -- 1.39866 1.43239 1.44016 1.47992 1.48346 Alpha virt. eigenvalues -- 1.48471 1.50473 1.51134 1.62474 1.63279 Alpha virt. eigenvalues -- 1.70233 1.71151 1.72266 1.73902 1.76389 Alpha virt. eigenvalues -- 1.76529 1.80079 1.81527 1.81601 1.84066 Alpha virt. eigenvalues -- 1.85403 1.86523 1.87015 1.87821 1.89784 Alpha virt. eigenvalues -- 1.94195 1.95165 1.97672 1.99153 2.02479 Alpha virt. eigenvalues -- 2.03038 2.04953 2.05466 2.07150 2.13511 Alpha virt. eigenvalues -- 2.13563 2.15974 2.21839 2.22115 2.26678 Alpha virt. eigenvalues -- 2.26719 2.28373 2.30266 2.31488 2.33081 Alpha virt. eigenvalues -- 2.37701 2.40097 2.42084 2.44981 2.48119 Alpha virt. eigenvalues -- 2.52393 2.54830 2.58500 2.63315 2.64329 Alpha virt. eigenvalues -- 2.65400 2.66281 2.66902 2.69082 2.70842 Alpha virt. eigenvalues -- 2.71838 2.76052 2.80798 2.87499 2.91672 Alpha virt. eigenvalues -- 2.99453 3.01935 3.11697 3.12729 3.20979 Alpha virt. eigenvalues -- 4.05602 4.12206 4.12924 4.20298 4.23147 Alpha virt. eigenvalues -- 4.32113 4.39495 4.40085 4.49626 4.55012 Alpha virt. eigenvalues -- 4.60055 4.76292 4.97891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.371725 -0.090846 -0.090846 0.002243 0.002243 0.208815 2 C -0.090846 5.415762 0.346771 0.367246 -0.030491 -0.025104 3 C -0.090846 0.346771 5.415760 -0.030490 0.367246 0.303257 4 H 0.002243 0.367246 -0.030490 0.523922 -0.002977 0.003728 5 H 0.002243 -0.030491 0.367246 -0.002977 0.523923 -0.027373 6 C 0.208815 -0.025104 0.303257 0.003728 -0.027373 4.368880 7 O -0.076281 0.002988 -0.066256 -0.000023 0.000001 0.576284 8 C 0.208817 0.303256 -0.025104 -0.027373 0.003728 -0.024153 9 O -0.076282 -0.066256 0.002988 0.000001 -0.000023 0.000604 10 C -0.000016 -0.021925 -0.036645 -0.006964 -0.000327 0.000764 11 C -0.000016 -0.036644 -0.021924 -0.000327 -0.006964 0.000832 12 C -0.001365 -0.021848 0.127026 0.001415 -0.016217 -0.004694 13 C 0.000967 -0.012677 -0.008558 0.000135 0.001399 -0.006531 14 C 0.000967 -0.008558 -0.012677 0.001399 0.000135 0.000981 15 C -0.001365 0.127027 -0.021848 -0.016218 0.001415 -0.000218 16 H 0.000074 0.001785 -0.015997 -0.000046 -0.001038 -0.000142 17 H 0.000000 -0.000083 0.000829 -0.000016 0.001214 -0.000042 18 H 0.000029 0.000125 0.002637 0.000008 -0.000062 0.000267 19 H -0.000435 0.001407 -0.011768 -0.000032 0.000252 0.010719 20 H -0.000435 -0.011768 0.001407 0.000252 -0.000032 -0.000319 21 H 0.000029 0.002637 0.000125 -0.000062 0.000008 -0.000070 22 H 0.000074 -0.015997 0.001785 -0.001038 -0.000046 -0.000018 23 H 0.000000 0.000830 -0.000083 0.001214 -0.000016 0.000009 7 8 9 10 11 12 1 O -0.076281 0.208817 -0.076282 -0.000016 -0.000016 -0.001365 2 C 0.002988 0.303256 -0.066256 -0.021925 -0.036644 -0.021848 3 C -0.066256 -0.025104 0.002988 -0.036645 -0.021924 0.127026 4 H -0.000023 -0.027373 0.000001 -0.006964 -0.000327 0.001415 5 H 0.000001 0.003728 -0.000023 -0.000327 -0.006964 -0.016217 6 C 0.576284 -0.024153 0.000604 0.000764 0.000832 -0.004694 7 O 8.029227 0.000604 -0.000044 0.000002 0.000169 -0.000877 8 C 0.000604 4.368880 0.576283 0.000832 0.000764 -0.000218 9 O -0.000044 0.576283 8.029228 0.000169 0.000002 0.000018 10 C 0.000002 0.000832 0.000169 4.908096 0.547930 -0.038156 11 C 0.000169 0.000764 0.000002 0.547930 4.908095 0.514195 12 C -0.000877 -0.000218 0.000018 -0.038156 0.514195 4.991801 13 C -0.004918 0.000981 0.000049 -0.029767 -0.032901 0.383935 14 C 0.000049 -0.006531 -0.004919 -0.032901 -0.029767 -0.036904 15 C 0.000018 -0.004694 -0.000877 0.514194 -0.038155 -0.024108 16 H 0.002827 -0.000018 0.000000 0.006115 -0.037520 0.364659 17 H -0.000001 0.000009 0.000000 -0.046135 0.370387 -0.048848 18 H -0.000023 -0.000070 -0.000002 0.002018 -0.005655 -0.038946 19 H 0.005619 -0.000319 -0.000017 0.000774 0.003854 -0.033692 20 H -0.000017 0.010719 0.005619 0.003854 0.000774 0.001977 21 H -0.000002 0.000267 -0.000023 -0.005655 0.002019 0.002170 22 H 0.000000 -0.000142 0.002827 -0.037520 0.006115 0.000227 23 H 0.000000 -0.000042 -0.000001 0.370387 -0.046134 0.005481 13 14 15 16 17 18 1 O 0.000967 0.000967 -0.001365 0.000074 0.000000 0.000029 2 C -0.012677 -0.008558 0.127027 0.001785 -0.000083 0.000125 3 C -0.008558 -0.012677 -0.021848 -0.015997 0.000829 0.002637 4 H 0.000135 0.001399 -0.016218 -0.000046 -0.000016 0.000008 5 H 0.001399 0.000135 0.001415 -0.001038 0.001214 -0.000062 6 C -0.006531 0.000981 -0.000218 -0.000142 -0.000042 0.000267 7 O -0.004918 0.000049 0.000018 0.002827 -0.000001 -0.000023 8 C 0.000981 -0.006531 -0.004694 -0.000018 0.000009 -0.000070 9 O 0.000049 -0.004919 -0.000877 0.000000 0.000000 -0.000002 10 C -0.029767 -0.032901 0.514194 0.006115 -0.046135 0.002018 11 C -0.032901 -0.029767 -0.038155 -0.037520 0.370387 -0.005655 12 C 0.383935 -0.036904 -0.024108 0.364659 -0.048848 -0.038946 13 C 5.099805 0.319608 -0.036904 -0.044390 0.005024 0.372964 14 C 0.319608 5.099804 0.383936 0.005181 -0.000160 -0.034200 15 C -0.036904 0.383936 4.991802 0.000227 0.005481 0.002170 16 H -0.044390 0.005181 0.000227 0.557268 -0.006250 -0.001408 17 H 0.005024 -0.000160 0.005481 -0.006250 0.581283 -0.000049 18 H 0.372964 -0.034200 0.002170 -0.001408 -0.000049 0.578721 19 H 0.359662 -0.030295 0.001977 -0.001128 -0.000162 -0.031509 20 H -0.030295 0.359662 -0.033692 -0.000154 0.000014 0.003988 21 H -0.034200 0.372964 -0.038946 -0.000115 0.000001 -0.013725 22 H 0.005181 -0.044390 0.364659 0.000000 -0.000114 -0.000115 23 H -0.000160 0.005024 -0.048848 -0.000114 -0.006565 0.000001 19 20 21 22 23 1 O -0.000435 -0.000435 0.000029 0.000074 0.000000 2 C 0.001407 -0.011768 0.002637 -0.015997 0.000830 3 C -0.011768 0.001407 0.000125 0.001785 -0.000083 4 H -0.000032 0.000252 -0.000062 -0.001038 0.001214 5 H 0.000252 -0.000032 0.000008 -0.000046 -0.000016 6 C 0.010719 -0.000319 -0.000070 -0.000018 0.000009 7 O 0.005619 -0.000017 -0.000002 0.000000 0.000000 8 C -0.000319 0.010719 0.000267 -0.000142 -0.000042 9 O -0.000017 0.005619 -0.000023 0.002827 -0.000001 10 C 0.000774 0.003854 -0.005655 -0.037520 0.370387 11 C 0.003854 0.000774 0.002019 0.006115 -0.046134 12 C -0.033692 0.001977 0.002170 0.000227 0.005481 13 C 0.359662 -0.030295 -0.034200 0.005181 -0.000160 14 C -0.030295 0.359662 0.372964 -0.044390 0.005024 15 C 0.001977 -0.033692 -0.038946 0.364659 -0.048848 16 H -0.001128 -0.000154 -0.000115 0.000000 -0.000114 17 H -0.000162 0.000014 0.000001 -0.000114 -0.006565 18 H -0.031509 0.003988 -0.013725 -0.000115 0.000001 19 H 0.545785 -0.010411 0.003988 -0.000154 0.000014 20 H -0.010411 0.545785 -0.031509 -0.001128 -0.000162 21 H 0.003988 -0.031509 0.578721 -0.001408 -0.000049 22 H -0.000154 -0.001128 -0.001408 0.557269 -0.006250 23 H 0.000014 -0.000162 -0.000049 -0.006250 0.581283 Mulliken atomic charges: 1 1 O -0.458097 2 C -0.227636 3 C -0.227634 4 H 0.184003 5 H 0.184002 6 C 0.613521 7 O -0.469345 8 C 0.613522 9 O -0.469345 10 C -0.099125 11 C -0.099127 12 C -0.127031 13 C -0.308408 14 C -0.308407 15 C -0.127033 16 H 0.170182 17 H 0.144183 18 H 0.162836 19 H 0.185871 20 H 0.185871 21 H 0.162835 22 H 0.170181 23 H 0.144182 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.458097 2 C -0.043634 3 C -0.043632 6 C 0.613521 7 O -0.469345 8 C 0.613522 9 O -0.469345 10 C 0.045057 11 C 0.045056 12 C 0.043151 13 C 0.040299 14 C 0.040300 15 C 0.043148 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.722626 2 C -0.173440 3 C -0.173448 4 H 0.026920 5 H 0.026921 6 C 1.069043 7 O -0.690871 8 C 1.069037 9 O -0.690869 10 C -0.076061 11 C -0.076059 12 C 0.127570 13 C 0.050546 14 C 0.050548 15 C 0.127569 16 H 0.004411 17 H 0.028324 18 H -0.017293 19 H 0.012169 20 H 0.012168 21 H -0.017293 22 H 0.004410 23 H 0.028324 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.722626 2 C -0.146520 3 C -0.146527 4 H 0.000000 5 H 0.000000 6 C 1.069043 7 O -0.690871 8 C 1.069037 9 O -0.690869 10 C -0.047737 11 C -0.047735 12 C 0.131981 13 C 0.045422 14 C 0.045423 15 C 0.131979 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1860.8826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9079 Y= 0.0000 Z= -1.6683 Tot= 6.1389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6986 YY= -81.8822 ZZ= -68.7241 XY= 0.0000 XZ= 1.3974 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9303 YY= -4.1139 ZZ= 9.0442 XY= 0.0000 XZ= 1.3974 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7406 YYY= 0.0001 ZZZ= 1.3466 XYY= 27.8012 XXY= 0.0000 XXZ= -10.6771 XZZ= -0.6351 YZZ= -0.0001 YYZ= -5.2007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.1547 YYYY= -835.8586 ZZZZ= -406.0675 XXXY= 0.0002 XXXZ= -10.5231 YYYX= 0.0003 YYYZ= 0.0002 ZZZX= -3.6883 ZZZY= 0.0002 XXYY= -367.3519 XXZZ= -247.2635 YYZZ= -187.7294 XXYZ= -0.0001 YYXZ= -1.3590 ZZXY= 0.0000 N-N= 8.206295283637D+02 E-N=-3.068384903530D+03 KE= 6.069052307510D+02 Exact polarizability: 125.504 0.000 121.503 -3.832 0.000 86.962 Approx polarizability: 226.721 0.000 236.170 -4.701 0.001 136.635 Calling FoFJK, ICntrl= 100127 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 8 0.027687676 0.000000549 -0.012270369 2 6 0.001463915 -0.016504857 0.004315373 3 6 0.001462695 0.016505145 0.004315378 4 1 -0.009043757 0.005658062 0.004015916 5 1 -0.009044057 -0.005657826 0.004015650 6 6 -0.034816289 0.017420228 0.011809071 7 8 0.023863526 -0.015353696 -0.016254377 8 6 -0.034816322 -0.017420250 0.011809195 9 8 0.023863559 0.015353323 -0.016254580 10 6 0.020354311 0.004583473 -0.003228240 11 6 0.020354423 -0.004583661 -0.003228362 12 6 -0.013593341 0.013476042 -0.014714798 13 6 -0.007847926 0.020843461 0.028012636 14 6 -0.007847328 -0.020844315 0.028012222 15 6 -0.013593163 -0.013476116 -0.014714772 16 1 0.004710843 -0.008919523 0.001357616 17 1 -0.006120990 -0.004290656 0.003734815 18 1 -0.011656464 -0.002917978 -0.010954468 19 1 0.018842757 -0.002366828 -0.001958067 20 1 0.018842686 0.002367152 -0.001958224 21 1 -0.011656524 0.002918069 -0.010954351 22 1 0.004710853 0.008919626 0.001357890 23 1 -0.006121083 0.004290576 0.003734844 ------------------------------------------------------------------- Cartesian Forces: Max 0.034816322 RMS 0.013954248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027065181 RMS 0.006550518 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03072 0.00106 0.00214 0.00514 0.00935 Eigenvalues --- 0.01415 0.01418 0.01464 0.01644 0.01774 Eigenvalues --- 0.02068 0.02357 0.02974 0.03464 0.03474 Eigenvalues --- 0.03619 0.03832 0.03916 0.04119 0.04347 Eigenvalues --- 0.04691 0.04708 0.05175 0.05347 0.07214 Eigenvalues --- 0.07326 0.07618 0.07957 0.08389 0.09083 Eigenvalues --- 0.10574 0.10902 0.11857 0.11977 0.12747 Eigenvalues --- 0.12897 0.14982 0.17883 0.18314 0.22929 Eigenvalues --- 0.24134 0.26470 0.26801 0.27245 0.27728 Eigenvalues --- 0.28073 0.29044 0.29104 0.29416 0.31165 Eigenvalues --- 0.31862 0.32895 0.32971 0.33381 0.33427 Eigenvalues --- 0.34771 0.34906 0.35374 0.40155 0.41399 Eigenvalues --- 0.44577 0.80646 0.81929 Eigenvectors required to have negative eigenvalues: R6 R9 D6 D8 D55 1 -0.54229 -0.54229 -0.15178 0.15178 0.14421 D49 D52 D58 D79 D63 1 -0.14421 -0.13869 0.13869 0.13840 -0.13840 RFO step: Lambda0=1.426373383D-03 Lambda=-2.19128538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.03150124 RMS(Int)= 0.00073010 Iteration 2 RMS(Cart)= 0.00076042 RMS(Int)= 0.00017371 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00017371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66385 -0.00275 0.00000 -0.01447 -0.01450 2.64935 R2 2.66385 -0.00275 0.00000 -0.01447 -0.01450 2.64935 R3 2.66453 0.00648 0.00000 -0.01826 -0.01808 2.64645 R4 2.06464 -0.00926 0.00000 -0.02067 -0.02067 2.04397 R5 2.81223 -0.00985 0.00000 -0.01728 -0.01727 2.79496 R6 4.10267 0.00513 0.00000 0.15651 0.15655 4.25922 R7 2.06464 -0.00926 0.00000 -0.02067 -0.02067 2.04397 R8 2.81222 -0.00986 0.00000 -0.01728 -0.01727 2.79496 R9 4.10269 0.00513 0.00000 0.15651 0.15655 4.25924 R10 2.30640 -0.02707 0.00000 -0.03109 -0.03109 2.27531 R11 2.30640 -0.02706 0.00000 -0.03109 -0.03109 2.27531 R12 2.63965 -0.00589 0.00000 0.00745 0.00732 2.64697 R13 2.63479 0.01067 0.00000 -0.00344 -0.00350 2.63129 R14 2.07770 -0.00803 0.00000 -0.01869 -0.01869 2.05901 R15 2.63479 0.01067 0.00000 -0.00344 -0.00350 2.63129 R16 2.07770 -0.00803 0.00000 -0.01869 -0.01869 2.05901 R17 2.81522 0.01369 0.00000 0.03442 0.03442 2.84963 R18 2.08293 -0.00959 0.00000 -0.02370 -0.02370 2.05923 R19 2.87628 0.01627 0.00000 0.04903 0.04902 2.92530 R20 2.12813 -0.01604 0.00000 -0.04588 -0.04588 2.08225 R21 2.12408 -0.01829 0.00000 -0.05017 -0.05017 2.07391 R22 2.81522 0.01369 0.00000 0.03442 0.03442 2.84963 R23 2.12408 -0.01829 0.00000 -0.05017 -0.05017 2.07391 R24 2.12813 -0.01604 0.00000 -0.04588 -0.04588 2.08225 R25 2.08293 -0.00959 0.00000 -0.02370 -0.02370 2.05923 A1 1.88346 0.01068 0.00000 0.01526 0.01503 1.89848 A2 2.19905 -0.00190 0.00000 0.00254 0.00257 2.20162 A3 1.86730 0.00215 0.00000 0.00537 0.00525 1.87254 A4 1.87514 0.00009 0.00000 -0.00485 -0.00479 1.87035 A5 2.10155 -0.00179 0.00000 -0.00666 -0.00664 2.09491 A6 1.56364 0.00158 0.00000 0.00433 0.00434 1.56798 A7 1.73821 0.00108 0.00000 -0.00348 -0.00338 1.73483 A8 2.19905 -0.00190 0.00000 0.00254 0.00257 2.20163 A9 1.86730 0.00215 0.00000 0.00537 0.00525 1.87254 A10 1.87515 0.00009 0.00000 -0.00485 -0.00479 1.87035 A11 2.10155 -0.00179 0.00000 -0.00666 -0.00664 2.09491 A12 1.56364 0.00158 0.00000 0.00433 0.00434 1.56798 A13 1.73820 0.00108 0.00000 -0.00347 -0.00338 1.73482 A14 1.90329 -0.00752 0.00000 -0.01337 -0.01359 1.88969 A15 2.02622 0.02487 0.00000 0.07268 0.07266 2.09888 A16 2.35367 -0.01734 0.00000 -0.05926 -0.05924 2.29443 A17 1.90329 -0.00752 0.00000 -0.01337 -0.01359 1.88969 A18 2.02622 0.02487 0.00000 0.07268 0.07266 2.09888 A19 2.35367 -0.01734 0.00000 -0.05926 -0.05925 2.29443 A20 2.06161 0.00131 0.00000 0.00719 0.00707 2.06868 A21 2.10119 -0.00100 0.00000 -0.00670 -0.00693 2.09426 A22 2.10783 -0.00072 0.00000 -0.00572 -0.00593 2.10190 A23 2.06161 0.00131 0.00000 0.00719 0.00707 2.06868 A24 2.10119 -0.00100 0.00000 -0.00670 -0.00693 2.09426 A25 2.10783 -0.00072 0.00000 -0.00572 -0.00593 2.10190 A26 1.61824 0.00218 0.00000 0.01656 0.01652 1.63477 A27 1.74153 0.00173 0.00000 -0.00967 -0.00982 1.73171 A28 1.70286 0.00019 0.00000 0.00124 0.00143 1.70429 A29 2.08924 -0.00023 0.00000 -0.00079 -0.00065 2.08859 A30 2.10284 -0.00056 0.00000 -0.00534 -0.00548 2.09736 A31 2.02204 -0.00083 0.00000 0.00266 0.00263 2.02467 A32 1.98134 -0.00328 0.00000 -0.00754 -0.00759 1.97375 A33 1.87299 -0.00026 0.00000 -0.00860 -0.00859 1.86440 A34 1.92411 0.00083 0.00000 0.00422 0.00422 1.92833 A35 1.90514 0.00270 0.00000 0.00451 0.00450 1.90964 A36 1.92025 0.00248 0.00000 0.01749 0.01744 1.93769 A37 1.85504 -0.00248 0.00000 -0.01111 -0.01115 1.84390 A38 1.98134 -0.00328 0.00000 -0.00754 -0.00759 1.97375 A39 1.92025 0.00248 0.00000 0.01749 0.01744 1.93769 A40 1.90514 0.00270 0.00000 0.00451 0.00450 1.90964 A41 1.92411 0.00083 0.00000 0.00422 0.00422 1.92833 A42 1.87299 -0.00026 0.00000 -0.00860 -0.00859 1.86440 A43 1.85504 -0.00248 0.00000 -0.01111 -0.01115 1.84390 A44 1.61826 0.00218 0.00000 0.01656 0.01652 1.63478 A45 1.74153 0.00173 0.00000 -0.00967 -0.00982 1.73171 A46 1.70286 0.00019 0.00000 0.00125 0.00143 1.70429 A47 2.08924 -0.00023 0.00000 -0.00079 -0.00065 2.08859 A48 2.10284 -0.00056 0.00000 -0.00534 -0.00548 2.09736 A49 2.02204 -0.00083 0.00000 0.00266 0.00263 2.02467 D1 -0.01607 -0.00341 0.00000 -0.03951 -0.04001 -0.05607 D2 3.12334 -0.00203 0.00000 -0.02061 -0.01949 3.10385 D3 0.01606 0.00341 0.00000 0.03952 0.04001 0.05607 D4 -3.12334 0.00203 0.00000 0.02061 0.01949 -3.10385 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 2.63856 -0.00340 0.00000 0.00063 0.00051 2.63907 D7 -1.79151 -0.00126 0.00000 -0.00303 -0.00309 -1.79460 D8 -2.63858 0.00340 0.00000 -0.00063 -0.00051 -2.63909 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.85311 0.00214 0.00000 -0.00366 -0.00360 1.84951 D11 1.79148 0.00126 0.00000 0.00303 0.00310 1.79458 D12 -1.85313 -0.00214 0.00000 0.00366 0.00360 -1.84952 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 -0.00988 -0.00203 0.00000 -0.02422 -0.02430 -0.03418 D15 3.12894 -0.00020 0.00000 -0.00001 -0.00040 3.12854 D16 -2.68219 0.00127 0.00000 -0.02773 -0.02767 -2.70986 D17 0.45663 0.00310 0.00000 -0.00352 -0.00377 0.45286 D18 1.93930 -0.00085 0.00000 -0.02925 -0.02928 1.91002 D19 -1.20507 0.00098 0.00000 -0.00504 -0.00538 -1.21045 D20 -1.03615 0.00229 0.00000 0.01307 0.01297 -1.02319 D21 1.07168 0.00283 0.00000 0.01452 0.01445 1.08613 D22 3.13098 0.00243 0.00000 0.01528 0.01521 -3.13700 D23 1.19553 0.00089 0.00000 0.01636 0.01629 1.21182 D24 -2.97983 0.00143 0.00000 0.01781 0.01778 -2.96205 D25 -0.92052 0.00103 0.00000 0.01857 0.01853 -0.90199 D26 -2.97916 -0.00052 0.00000 0.01009 0.01005 -2.96911 D27 -0.87133 0.00002 0.00000 0.01154 0.01153 -0.85979 D28 1.18798 -0.00038 0.00000 0.01230 0.01229 1.20026 D29 0.00989 0.00203 0.00000 0.02422 0.02430 0.03419 D30 -3.12893 0.00020 0.00000 0.00001 0.00040 -3.12853 D31 2.68221 -0.00127 0.00000 0.02772 0.02766 2.70987 D32 -0.45661 -0.00310 0.00000 0.00352 0.00377 -0.45285 D33 -1.93929 0.00085 0.00000 0.02925 0.02928 -1.91001 D34 1.20508 -0.00098 0.00000 0.00504 0.00538 1.21046 D35 1.03618 -0.00229 0.00000 -0.01307 -0.01297 1.02321 D36 -1.07165 -0.00283 0.00000 -0.01452 -0.01446 -1.08611 D37 -3.13096 -0.00243 0.00000 -0.01528 -0.01521 3.13702 D38 -1.19550 -0.00089 0.00000 -0.01636 -0.01629 -1.21180 D39 2.97985 -0.00143 0.00000 -0.01781 -0.01778 2.96207 D40 0.92055 -0.00103 0.00000 -0.01857 -0.01853 0.90201 D41 2.97918 0.00052 0.00000 -0.01009 -0.01005 2.96913 D42 0.87135 -0.00002 0.00000 -0.01154 -0.01154 0.85981 D43 -1.18796 0.00038 0.00000 -0.01230 -0.01229 -1.20024 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.97335 0.00273 0.00000 0.03537 0.03545 -2.93790 D46 2.97335 -0.00273 0.00000 -0.03537 -0.03545 2.93790 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.19658 -0.00174 0.00000 -0.00605 -0.00628 1.19030 D49 -0.59903 -0.00501 0.00000 -0.00452 -0.00458 -0.60361 D50 2.94930 -0.00028 0.00000 0.00463 0.00449 2.95379 D51 -1.77611 0.00103 0.00000 0.02955 0.02942 -1.74669 D52 2.71147 -0.00224 0.00000 0.03108 0.03112 2.74260 D53 -0.02338 0.00250 0.00000 0.04022 0.04019 0.01681 D54 -1.19658 0.00174 0.00000 0.00605 0.00628 -1.19030 D55 0.59902 0.00501 0.00000 0.00452 0.00458 0.60360 D56 -2.94930 0.00028 0.00000 -0.00463 -0.00449 -2.95379 D57 1.77611 -0.00103 0.00000 -0.02955 -0.02942 1.74669 D58 -2.71148 0.00224 0.00000 -0.03108 -0.03112 -2.74260 D59 0.02339 -0.00250 0.00000 -0.04023 -0.04019 -0.01680 D60 1.15196 0.00019 0.00000 0.01383 0.01366 1.16562 D61 -3.02457 0.00136 0.00000 0.00887 0.00879 -3.01579 D62 -1.01144 -0.00130 0.00000 -0.00689 -0.00698 -1.01842 D63 -0.57322 -0.00337 0.00000 0.00033 0.00026 -0.57296 D64 1.53343 -0.00220 0.00000 -0.00464 -0.00461 1.52882 D65 -2.73662 -0.00485 0.00000 -0.02040 -0.02038 -2.75700 D66 2.95692 0.00110 0.00000 0.01083 0.01076 2.96768 D67 -1.21961 0.00227 0.00000 0.00586 0.00589 -1.21372 D68 0.79352 -0.00038 0.00000 -0.00990 -0.00988 0.78364 D69 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D70 -2.16550 -0.00059 0.00000 -0.01351 -0.01348 -2.17898 D71 2.08843 -0.00057 0.00000 -0.01264 -0.01264 2.07579 D72 -2.08845 0.00057 0.00000 0.01264 0.01264 -2.07581 D73 2.02925 -0.00002 0.00000 -0.00087 -0.00084 2.02840 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D75 2.16549 0.00059 0.00000 0.01351 0.01348 2.17897 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 -2.02926 0.00002 0.00000 0.00087 0.00084 -2.02842 D78 -1.15196 -0.00019 0.00000 -0.01383 -0.01366 -1.16562 D79 0.57323 0.00337 0.00000 -0.00033 -0.00026 0.57297 D80 -2.95692 -0.00110 0.00000 -0.01083 -0.01076 -2.96768 D81 1.01144 0.00130 0.00000 0.00690 0.00698 1.01843 D82 2.73663 0.00485 0.00000 0.02040 0.02038 2.75701 D83 -0.79352 0.00038 0.00000 0.00990 0.00988 -0.78364 D84 3.02458 -0.00136 0.00000 -0.00886 -0.00879 3.01579 D85 -1.53342 0.00220 0.00000 0.00464 0.00461 -1.52881 D86 1.21962 -0.00227 0.00000 -0.00586 -0.00589 1.21373 Item Value Threshold Converged? Maximum Force 0.027065 0.000450 NO RMS Force 0.006551 0.000300 NO Maximum Displacement 0.134053 0.001800 NO RMS Displacement 0.031416 0.001200 NO Predicted change in Energy=-1.089814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.074524 0.000001 0.286453 2 6 0 -0.348335 -0.700217 -1.121819 3 6 0 -0.348335 0.700222 -1.121816 4 1 0 -0.004672 -1.338172 -1.924825 5 1 0 -0.004662 1.338180 -1.924814 6 6 0 -1.460588 1.139771 -0.251636 7 8 0 -1.856181 2.238169 0.042899 8 6 0 -1.460587 -1.139768 -0.251637 9 8 0 -1.856177 -2.238166 0.042898 10 6 0 2.332828 -0.700344 -0.640698 11 6 0 2.332823 0.700370 -0.640682 12 6 0 1.394057 1.365334 0.143773 13 6 0 0.972413 0.773984 1.465313 14 6 0 0.972424 -0.774018 1.465297 15 6 0 1.394066 -1.365334 0.143740 16 1 0 1.251221 2.440033 0.033922 17 1 0 2.919589 1.245043 -1.379751 18 1 0 1.686051 1.140246 2.220767 19 1 0 -0.006465 1.167652 1.767404 20 1 0 -0.006446 -1.167708 1.767387 21 1 0 1.686074 -1.140287 2.220737 22 1 0 1.251243 -2.440031 0.033866 23 1 0 2.919599 -1.244994 -1.379781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.335222 0.000000 3 C 2.335221 1.400438 0.000000 4 H 3.311305 1.081623 2.217651 0.000000 5 H 3.311307 2.217651 1.081623 2.676352 0.000000 6 C 1.401975 2.319457 1.479028 3.325575 2.226794 7 O 2.261944 3.502039 2.448559 4.482212 2.847805 8 C 1.401974 1.479029 2.319456 2.226794 3.325578 9 O 2.261943 2.448559 3.502038 2.847805 4.482215 10 C 4.557943 2.723989 3.062956 2.742210 3.356843 11 C 4.557939 3.062964 2.723986 3.356868 2.742195 12 C 3.730355 2.983983 2.253890 3.680283 2.497239 13 C 3.357467 3.257437 2.905693 4.112047 3.572947 14 C 3.357480 2.905687 3.257444 3.572941 4.112047 15 C 3.730365 2.253882 2.983976 2.497232 3.680264 16 H 4.132567 3.708839 2.630828 4.437205 2.574484 17 H 5.409948 3.811810 3.323055 3.939722 2.976073 18 H 4.379915 4.324224 3.937666 5.117327 4.481465 19 H 2.798838 3.457371 2.946686 4.462253 3.696154 20 H 2.798867 2.946684 3.457389 3.696145 4.462267 21 H 4.379933 3.937659 4.324229 4.481458 5.117321 22 H 4.132588 2.630820 3.708833 2.574468 4.437184 23 H 5.409955 3.323059 3.811798 2.976091 3.939689 6 7 8 9 10 6 C 0.000000 7 O 1.204044 0.000000 8 C 2.279539 3.413752 0.000000 9 O 3.413752 4.476335 1.204044 0.000000 10 C 4.234077 5.162360 3.838550 4.514418 0.000000 11 C 3.838541 4.514406 4.234079 5.162364 1.400714 12 C 2.890713 3.366906 3.818491 4.853804 2.400774 13 C 3.000201 3.488272 3.539753 4.370038 2.908549 14 C 3.539774 4.370068 3.000196 3.488256 2.508255 15 C 3.818498 4.853813 2.890717 3.366910 1.392419 16 H 3.020949 3.113965 4.500047 5.616186 3.389241 17 H 4.524343 5.081162 5.113307 6.079854 2.162179 18 H 4.001764 4.300692 4.605711 5.357627 3.463247 19 H 2.488327 2.746155 3.393403 4.242046 3.841961 20 H 3.393441 4.242095 2.488326 2.746134 3.389618 21 H 4.605733 5.357659 4.001763 4.300682 2.966421 22 H 4.500059 5.616202 3.020963 3.113983 2.156705 23 H 5.113302 6.079845 4.524358 5.081185 1.089581 11 12 13 14 15 11 C 0.000000 12 C 1.392418 0.000000 13 C 2.508256 1.507961 0.000000 14 C 2.908548 2.549711 1.548002 0.000000 15 C 2.400774 2.730668 2.549711 1.507961 0.000000 16 H 2.156705 1.089700 2.214122 3.529403 3.809630 17 H 1.089581 2.159362 3.479624 3.995292 3.385604 18 H 2.966428 2.109462 1.101880 2.178166 3.267603 19 H 3.389616 2.153304 1.097468 2.195354 3.318703 20 H 3.841964 3.318709 2.195354 1.097468 2.153304 21 H 3.463238 3.267597 2.178166 1.101880 2.109462 22 H 3.389241 3.809630 3.529402 2.214122 1.089700 23 H 2.162179 3.385604 3.995293 3.479623 2.159363 16 17 18 19 20 16 H 0.000000 17 H 2.491972 0.000000 18 H 2.580855 3.807405 0.000000 19 H 2.491121 4.297949 1.752399 0.000000 20 H 4.195523 4.928237 2.897715 2.335360 0.000000 21 H 4.217813 4.491645 2.280533 2.897721 1.752399 22 H 4.880064 4.285028 4.217818 4.195517 2.491121 23 H 4.285028 2.490037 4.491655 4.928234 4.297950 21 22 23 21 H 0.000000 22 H 2.580857 0.000000 23 H 3.807397 2.491972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 2.067545 0.000004 0.342487 2 6 0 0.376731 0.700217 -1.108069 3 6 0 0.376734 -0.700221 -1.108066 4 1 0 0.053043 1.338171 -1.919333 5 1 0 0.053038 -1.338180 -1.919322 6 6 0 1.467114 -1.139768 -0.210629 7 8 0 1.855300 -2.238165 0.093605 8 6 0 1.467109 1.139771 -0.210630 9 8 0 1.855287 2.238170 0.093603 10 6 0 -2.315517 0.700339 -0.693443 11 6 0 -2.315509 -0.700375 -0.693426 12 6 0 -1.396440 -1.365337 0.114019 13 6 0 -1.007629 -0.773986 1.445588 14 6 0 -1.007643 0.774016 1.445571 15 6 0 -1.396455 1.365331 0.113986 16 1 0 -1.250928 -2.440035 0.007736 17 1 0 -2.883806 -1.245049 -1.446789 18 1 0 -1.739742 -1.140250 2.183152 19 1 0 -0.036525 -1.167652 1.771809 20 1 0 -0.036549 1.167708 1.771792 21 1 0 -1.739770 1.140283 2.183120 22 1 0 -1.250959 2.440029 0.007679 23 1 0 -2.883820 1.244988 -1.446819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019888 0.8699403 0.6677329 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1166593252 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678115651 A.U. after 16 cycles Convg = 0.3338D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.10D+02 1.04D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.66D+01 8.96D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.37D-01 1.69D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.95D-03 2.00D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-05 5.21D-04. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-08 1.25D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.23D-12 5.03D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.20D-15 1.04D-08. Inverted reduced A of dimension 412 with in-core refinement. Isotropic polarizability for W= 0.000000 111.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 8 0.006977843 0.000000128 -0.001083015 2 6 0.001428535 -0.003197881 0.000689899 3 6 0.001428221 0.003198114 0.000689911 4 1 -0.002858631 0.000617993 0.000317804 5 1 -0.002858841 -0.000617904 0.000317730 6 6 -0.007762655 0.001551222 0.001386221 7 8 0.003545504 -0.000545475 -0.003080702 8 6 -0.007762682 -0.001551314 0.001386218 9 8 0.003545498 0.000545406 -0.003080769 10 6 0.006644170 0.000674165 0.001663097 11 6 0.006644196 -0.000674268 0.001663133 12 6 -0.004465188 0.001779180 -0.004647787 13 6 -0.001471950 0.004259411 0.005307810 14 6 -0.001471816 -0.004259531 0.005307736 15 6 -0.004465051 -0.001779346 -0.004647603 16 1 0.001912200 -0.001305857 0.000432256 17 1 -0.001933366 -0.000852024 -0.000108779 18 1 -0.001623964 -0.000376584 -0.001708142 19 1 0.003096587 0.000359587 0.000289835 20 1 0.003096593 -0.000359553 0.000289749 21 1 -0.001623964 0.000376627 -0.001708133 22 1 0.001912163 0.001305879 0.000432323 23 1 -0.001933404 0.000852026 -0.000108794 ------------------------------------------------------------------- Cartesian Forces: Max 0.007762682 RMS 0.002945650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005480505 RMS 0.001327936 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.02638 0.00144 0.00270 0.00484 0.01004 Eigenvalues --- 0.01376 0.01387 0.01468 0.01631 0.01711 Eigenvalues --- 0.02022 0.02322 0.02775 0.03049 0.03241 Eigenvalues --- 0.03445 0.03982 0.04044 0.04076 0.04252 Eigenvalues --- 0.04356 0.04671 0.05041 0.05257 0.06338 Eigenvalues --- 0.06578 0.07442 0.07456 0.08325 0.08935 Eigenvalues --- 0.09930 0.11220 0.11259 0.12002 0.12011 Eigenvalues --- 0.13393 0.14522 0.17592 0.18930 0.23973 Eigenvalues --- 0.24574 0.25331 0.26062 0.26636 0.28660 Eigenvalues --- 0.29080 0.31879 0.32311 0.33218 0.33485 Eigenvalues --- 0.33679 0.34370 0.35312 0.35429 0.35494 Eigenvalues --- 0.35619 0.37285 0.37349 0.40450 0.41480 Eigenvalues --- 0.44563 0.89702 0.90732 Eigenvectors required to have negative eigenvalues: R6 R9 D6 D8 D49 1 -0.55330 -0.55330 -0.14872 0.14872 -0.14186 D55 D79 D63 D52 D58 1 0.14186 0.13505 -0.13505 -0.13205 0.13205 RFO step: Lambda0=5.932639446D-05 Lambda=-2.25819227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01971000 RMS(Int)= 0.00032948 Iteration 2 RMS(Cart)= 0.00037901 RMS(Int)= 0.00011597 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64935 -0.00011 0.00000 -0.00371 -0.00373 2.64562 R2 2.64935 -0.00011 0.00000 -0.00371 -0.00373 2.64562 R3 2.64645 0.00179 0.00000 -0.00534 -0.00527 2.64118 R4 2.04397 -0.00151 0.00000 -0.00294 -0.00294 2.04103 R5 2.79496 -0.00107 0.00000 0.00038 0.00039 2.79535 R6 4.25922 0.00242 0.00000 0.06651 0.06652 4.32574 R7 2.04397 -0.00151 0.00000 -0.00294 -0.00294 2.04103 R8 2.79496 -0.00107 0.00000 0.00038 0.00039 2.79535 R9 4.25924 0.00242 0.00000 0.06650 0.06651 4.32575 R10 2.27531 -0.00242 0.00000 -0.00352 -0.00352 2.27179 R11 2.27531 -0.00242 0.00000 -0.00352 -0.00352 2.27179 R12 2.64697 -0.00118 0.00000 0.00495 0.00502 2.65199 R13 2.63129 0.00247 0.00000 -0.00227 -0.00223 2.62906 R14 2.05901 -0.00139 0.00000 -0.00360 -0.00360 2.05541 R15 2.63129 0.00247 0.00000 -0.00227 -0.00223 2.62906 R16 2.05901 -0.00139 0.00000 -0.00360 -0.00360 2.05541 R17 2.84963 0.00338 0.00000 0.01198 0.01193 2.86157 R18 2.05923 -0.00158 0.00000 -0.00432 -0.00432 2.05492 R19 2.92530 0.00415 0.00000 0.01877 0.01866 2.94396 R20 2.08225 -0.00235 0.00000 -0.00747 -0.00747 2.07478 R21 2.07391 -0.00255 0.00000 -0.00744 -0.00744 2.06647 R22 2.84963 0.00338 0.00000 0.01198 0.01193 2.86157 R23 2.07391 -0.00255 0.00000 -0.00744 -0.00744 2.06647 R24 2.08225 -0.00235 0.00000 -0.00747 -0.00747 2.07478 R25 2.05923 -0.00158 0.00000 -0.00432 -0.00432 2.05492 A1 1.89848 0.00242 0.00000 0.00213 0.00148 1.89996 A2 2.20162 -0.00041 0.00000 0.00390 0.00391 2.20553 A3 1.87254 0.00045 0.00000 0.00044 0.00024 1.87278 A4 1.87035 -0.00009 0.00000 -0.00316 -0.00316 1.86719 A5 2.09491 -0.00062 0.00000 -0.01193 -0.01187 2.08304 A6 1.56798 0.00067 0.00000 0.01711 0.01708 1.58506 A7 1.73483 0.00050 0.00000 -0.00154 -0.00144 1.73339 A8 2.20163 -0.00041 0.00000 0.00390 0.00391 2.20553 A9 1.87254 0.00045 0.00000 0.00044 0.00024 1.87278 A10 1.87035 -0.00009 0.00000 -0.00317 -0.00316 1.86719 A11 2.09491 -0.00062 0.00000 -0.01193 -0.01187 2.08304 A12 1.56798 0.00067 0.00000 0.01712 0.01708 1.58506 A13 1.73482 0.00050 0.00000 -0.00153 -0.00144 1.73338 A14 1.88969 -0.00171 0.00000 -0.00337 -0.00378 1.88591 A15 2.09888 0.00548 0.00000 0.02084 0.02104 2.11992 A16 2.29443 -0.00378 0.00000 -0.01753 -0.01733 2.27710 A17 1.88969 -0.00171 0.00000 -0.00337 -0.00378 1.88591 A18 2.09888 0.00548 0.00000 0.02084 0.02104 2.11992 A19 2.29443 -0.00378 0.00000 -0.01753 -0.01732 2.27710 A20 2.06868 0.00029 0.00000 0.00116 0.00107 2.06975 A21 2.09426 -0.00025 0.00000 -0.00512 -0.00550 2.08876 A22 2.10190 -0.00026 0.00000 -0.00379 -0.00415 2.09775 A23 2.06868 0.00029 0.00000 0.00116 0.00107 2.06975 A24 2.09426 -0.00025 0.00000 -0.00512 -0.00550 2.08876 A25 2.10190 -0.00026 0.00000 -0.00379 -0.00415 2.09775 A26 1.63477 0.00110 0.00000 0.01748 0.01746 1.65223 A27 1.73171 0.00039 0.00000 -0.00141 -0.00137 1.73033 A28 1.70429 0.00014 0.00000 0.01080 0.01089 1.71518 A29 2.08859 -0.00028 0.00000 -0.00510 -0.00512 2.08347 A30 2.09736 -0.00026 0.00000 -0.00804 -0.00829 2.08907 A31 2.02467 -0.00013 0.00000 0.00211 0.00194 2.02661 A32 1.97375 -0.00082 0.00000 -0.00382 -0.00383 1.96992 A33 1.86440 -0.00015 0.00000 -0.00618 -0.00621 1.85820 A34 1.92833 0.00025 0.00000 0.00503 0.00500 1.93333 A35 1.90964 0.00060 0.00000 -0.00277 -0.00282 1.90683 A36 1.93769 0.00074 0.00000 0.01093 0.01092 1.94861 A37 1.84390 -0.00064 0.00000 -0.00405 -0.00403 1.83987 A38 1.97375 -0.00082 0.00000 -0.00382 -0.00383 1.96992 A39 1.93769 0.00074 0.00000 0.01093 0.01092 1.94861 A40 1.90964 0.00060 0.00000 -0.00277 -0.00282 1.90683 A41 1.92833 0.00025 0.00000 0.00503 0.00500 1.93333 A42 1.86440 -0.00015 0.00000 -0.00618 -0.00621 1.85820 A43 1.84390 -0.00064 0.00000 -0.00405 -0.00403 1.83987 A44 1.63478 0.00110 0.00000 0.01748 0.01746 1.65223 A45 1.73171 0.00039 0.00000 -0.00141 -0.00137 1.73033 A46 1.70429 0.00014 0.00000 0.01080 0.01089 1.71518 A47 2.08859 -0.00028 0.00000 -0.00510 -0.00512 2.08347 A48 2.09736 -0.00026 0.00000 -0.00804 -0.00829 2.08907 A49 2.02467 -0.00013 0.00000 0.00211 0.00194 2.02661 D1 -0.05607 -0.00154 0.00000 -0.05720 -0.05722 -0.11329 D2 3.10385 -0.00092 0.00000 -0.05394 -0.05391 3.04994 D3 0.05607 0.00154 0.00000 0.05720 0.05722 0.11329 D4 -3.10385 0.00092 0.00000 0.05395 0.05391 -3.04994 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D6 2.63907 -0.00133 0.00000 -0.01919 -0.01926 2.61981 D7 -1.79460 -0.00062 0.00000 -0.02203 -0.02208 -1.81668 D8 -2.63909 0.00133 0.00000 0.01919 0.01927 -2.61982 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.84951 0.00071 0.00000 -0.00285 -0.00282 1.84669 D11 1.79458 0.00062 0.00000 0.02205 0.02209 1.81667 D12 -1.84952 -0.00071 0.00000 0.00285 0.00283 -1.84670 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D14 -0.03418 -0.00089 0.00000 -0.03481 -0.03475 -0.06893 D15 3.12854 -0.00031 0.00000 -0.03164 -0.03161 3.09692 D16 -2.70986 0.00030 0.00000 -0.02215 -0.02217 -2.73203 D17 0.45286 0.00088 0.00000 -0.01898 -0.01903 0.43383 D18 1.91002 -0.00065 0.00000 -0.03873 -0.03870 1.87132 D19 -1.21045 -0.00007 0.00000 -0.03556 -0.03556 -1.24601 D20 -1.02319 0.00073 0.00000 0.00742 0.00736 -1.01583 D21 1.08613 0.00076 0.00000 0.00591 0.00589 1.09202 D22 -3.13700 0.00076 0.00000 0.01053 0.01039 -3.12661 D23 1.21182 0.00053 0.00000 0.01753 0.01754 1.22936 D24 -2.96205 0.00056 0.00000 0.01602 0.01607 -2.94598 D25 -0.90199 0.00056 0.00000 0.02064 0.02057 -0.88142 D26 -2.96911 0.00007 0.00000 0.00850 0.00861 -2.96050 D27 -0.85979 0.00010 0.00000 0.00699 0.00714 -0.85265 D28 1.20026 0.00010 0.00000 0.01161 0.01164 1.21191 D29 0.03419 0.00089 0.00000 0.03480 0.03475 0.06893 D30 -3.12853 0.00031 0.00000 0.03163 0.03161 -3.09692 D31 2.70987 -0.00030 0.00000 0.02214 0.02216 2.73204 D32 -0.45285 -0.00088 0.00000 0.01897 0.01903 -0.43382 D33 -1.91001 0.00065 0.00000 0.03873 0.03870 -1.87131 D34 1.21046 0.00007 0.00000 0.03556 0.03556 1.24602 D35 1.02321 -0.00073 0.00000 -0.00743 -0.00737 1.01584 D36 -1.08611 -0.00076 0.00000 -0.00592 -0.00590 -1.09201 D37 3.13702 -0.00076 0.00000 -0.01054 -0.01040 3.12662 D38 -1.21180 -0.00053 0.00000 -0.01754 -0.01755 -1.22935 D39 2.96207 -0.00056 0.00000 -0.01603 -0.01608 2.94599 D40 0.90201 -0.00056 0.00000 -0.02065 -0.02058 0.88143 D41 2.96913 -0.00007 0.00000 -0.00851 -0.00862 2.96051 D42 0.85981 -0.00010 0.00000 -0.00700 -0.00715 0.85266 D43 -1.20024 -0.00010 0.00000 -0.01162 -0.01165 -1.21190 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.93790 0.00125 0.00000 0.04295 0.04297 -2.89493 D46 2.93790 -0.00125 0.00000 -0.04295 -0.04297 2.89493 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.19030 -0.00065 0.00000 -0.00730 -0.00736 1.18294 D49 -0.60361 -0.00171 0.00000 -0.01512 -0.01515 -0.61875 D50 2.95379 0.00013 0.00000 0.01448 0.01431 2.96810 D51 -1.74669 0.00060 0.00000 0.03600 0.03600 -1.71069 D52 2.74260 -0.00045 0.00000 0.02818 0.02821 2.77081 D53 0.01681 0.00139 0.00000 0.05778 0.05766 0.07447 D54 -1.19030 0.00065 0.00000 0.00730 0.00736 -1.18294 D55 0.60360 0.00171 0.00000 0.01513 0.01515 0.61875 D56 -2.95379 -0.00013 0.00000 -0.01448 -0.01431 -2.96810 D57 1.74669 -0.00060 0.00000 -0.03601 -0.03600 1.71069 D58 -2.74260 0.00045 0.00000 -0.02818 -0.02821 -2.77081 D59 -0.01680 -0.00139 0.00000 -0.05779 -0.05767 -0.07447 D60 1.16562 0.00019 0.00000 0.00575 0.00571 1.17133 D61 -3.01579 0.00034 0.00000 -0.00414 -0.00417 -3.01995 D62 -1.01842 -0.00037 0.00000 -0.00978 -0.00982 -1.02825 D63 -0.57296 -0.00128 0.00000 -0.01270 -0.01270 -0.58566 D64 1.52882 -0.00113 0.00000 -0.02259 -0.02258 1.50625 D65 -2.75700 -0.00184 0.00000 -0.02823 -0.02823 -2.78523 D66 2.96768 0.00052 0.00000 0.01798 0.01803 2.98571 D67 -1.21372 0.00067 0.00000 0.00809 0.00815 -1.20557 D68 0.78364 -0.00004 0.00000 0.00245 0.00250 0.78614 D69 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D70 -2.17898 -0.00029 0.00000 -0.01236 -0.01237 -2.19136 D71 2.07579 -0.00030 0.00000 -0.01211 -0.01211 2.06368 D72 -2.07581 0.00030 0.00000 0.01212 0.01211 -2.06369 D73 2.02840 0.00002 0.00000 -0.00025 -0.00026 2.02814 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D75 2.17897 0.00029 0.00000 0.01237 0.01238 2.19135 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -2.02842 -0.00002 0.00000 0.00025 0.00027 -2.02815 D78 -1.16562 -0.00019 0.00000 -0.00575 -0.00571 -1.17133 D79 0.57297 0.00128 0.00000 0.01269 0.01270 0.58566 D80 -2.96768 -0.00052 0.00000 -0.01798 -0.01803 -2.98571 D81 1.01843 0.00037 0.00000 0.00978 0.00982 1.02825 D82 2.75701 0.00184 0.00000 0.02822 0.02823 2.78524 D83 -0.78364 0.00004 0.00000 -0.00245 -0.00250 -0.78613 D84 3.01579 -0.00034 0.00000 0.00414 0.00417 3.01996 D85 -1.52881 0.00113 0.00000 0.02258 0.02257 -1.50624 D86 1.21373 -0.00067 0.00000 -0.00809 -0.00815 1.20557 Item Value Threshold Converged? Maximum Force 0.005481 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.081776 0.001800 NO RMS Displacement 0.019714 0.001200 NO Predicted change in Energy=-1.167609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.056022 -0.000004 0.315078 2 6 0 -0.370436 -0.698820 -1.134842 3 6 0 -0.370438 0.698830 -1.134836 4 1 0 -0.047937 -1.339257 -1.942541 5 1 0 -0.047936 1.339276 -1.942526 6 6 0 -1.478189 1.138770 -0.258781 7 8 0 -1.874688 2.243143 0.002722 8 6 0 -1.478185 -1.138770 -0.258789 9 8 0 -1.874680 -2.243147 0.002706 10 6 0 2.354970 -0.701675 -0.619359 11 6 0 2.354966 0.701697 -0.619344 12 6 0 1.403991 1.367404 0.147479 13 6 0 0.976300 0.778922 1.475560 14 6 0 0.976309 -0.778953 1.475545 15 6 0 1.404000 -1.367405 0.147451 16 1 0 1.279995 2.442166 0.037998 17 1 0 2.923503 1.240225 -1.374187 18 1 0 1.695138 1.140951 2.222319 19 1 0 0.008030 1.182300 1.784667 20 1 0 0.008045 -1.182348 1.784650 21 1 0 1.695156 -1.140987 2.222294 22 1 0 1.280013 -2.442165 0.037948 23 1 0 2.923511 -1.240184 -1.374213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.330625 0.000000 3 C 2.330624 1.397650 0.000000 4 H 3.304973 1.080065 2.215895 0.000000 5 H 3.304974 2.215895 1.080065 2.678532 0.000000 6 C 1.400003 2.317614 1.479233 3.319832 2.218293 7 O 2.272038 3.494564 2.437563 4.467064 2.817444 8 C 1.400003 1.479234 2.317614 2.218293 3.319833 9 O 2.272038 2.437563 3.494563 2.817444 4.467065 10 C 4.563153 2.773729 3.107247 2.816254 3.419095 11 C 4.563150 3.107250 2.773728 3.419105 2.816248 12 C 3.724189 3.010353 2.289088 3.715144 2.544996 13 C 3.338925 3.288103 2.938415 4.149597 3.611975 14 C 3.338934 2.938412 3.288109 3.611971 4.149600 15 C 3.724196 2.289084 3.010352 2.544991 3.715137 16 H 4.143666 3.737013 2.671832 4.470469 2.627211 17 H 5.402541 3.829780 3.346707 3.975702 3.026924 18 H 4.360108 4.349929 3.966430 5.151291 4.519244 19 H 2.796041 3.493621 2.983367 4.500384 3.730917 20 H 2.796060 2.983367 3.493634 3.730912 4.500395 21 H 4.360120 3.966427 4.349934 4.519240 5.151290 22 H 4.143679 2.671829 3.737012 2.627203 4.470461 23 H 5.402546 3.346709 3.829775 3.026932 3.975687 6 7 8 9 10 6 C 0.000000 7 O 1.202180 0.000000 8 C 2.277539 3.415105 0.000000 9 O 3.415105 4.486290 1.202180 0.000000 10 C 4.267360 5.191238 3.874809 4.544562 0.000000 11 C 3.874805 4.544557 4.267360 5.191238 1.403371 12 C 2.919637 3.396706 3.840950 4.879214 2.402809 13 C 3.026870 3.527227 3.565109 4.407980 2.912316 14 C 3.565124 4.408000 3.026867 3.527217 2.509044 15 C 3.840957 4.879222 2.919640 3.396707 1.391236 16 H 3.065044 3.161151 4.529761 5.648484 3.386949 17 H 4.541951 5.091597 5.126264 6.087058 2.159623 18 H 4.028134 4.345699 4.628499 5.396518 3.450475 19 H 2.527136 2.800954 3.431022 4.295774 3.851861 20 H 3.431047 4.295805 2.527137 2.800941 3.393871 21 H 4.628513 5.396538 4.028134 4.345694 2.950142 22 H 4.529770 5.648495 3.065052 3.161160 2.148696 23 H 5.126263 6.087055 4.541958 5.091609 1.087675 11 12 13 14 15 11 C 0.000000 12 C 1.391236 0.000000 13 C 2.509045 1.514275 0.000000 14 C 2.912315 2.559985 1.557875 0.000000 15 C 2.402809 2.734809 2.559984 1.514275 0.000000 16 H 2.148696 1.087416 2.219278 3.540392 3.813160 17 H 1.087675 2.154196 3.482163 3.998703 3.379942 18 H 2.950147 2.107370 1.097926 2.181838 3.268285 19 H 3.393871 2.159480 1.093530 2.208990 3.336196 20 H 3.851863 3.336200 2.208990 1.093530 2.159480 21 H 3.450469 3.268281 2.181838 1.097926 2.107370 22 H 3.386949 3.813160 3.540392 2.219278 1.087416 23 H 2.159623 3.379942 3.998703 3.482162 2.154196 16 17 18 19 20 16 H 0.000000 17 H 2.477912 0.000000 18 H 2.576192 3.801788 0.000000 19 H 2.501201 4.299035 1.743440 0.000000 20 H 4.219686 4.934269 2.904403 2.364649 0.000000 21 H 4.216929 4.484828 2.281938 2.904406 1.743440 22 H 4.884331 4.272609 4.216933 4.219682 2.501201 23 H 4.272609 2.480410 4.484835 4.934267 4.299035 21 22 23 21 H 0.000000 22 H 2.576193 0.000000 23 H 3.801784 2.477912 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 2.041445 0.000004 0.399643 2 6 0 0.411945 0.698823 -1.113035 3 6 0 0.411949 -0.698827 -1.113033 4 1 0 0.120247 1.339263 -1.932358 5 1 0 0.120249 -1.339270 -1.932353 6 6 0 1.485748 -1.138768 -0.195678 7 8 0 1.872067 -2.243142 0.080641 8 6 0 1.485741 1.138772 -0.195680 9 8 0 1.872053 2.243149 0.080639 10 6 0 -2.331020 0.701673 -0.701076 11 6 0 -2.331013 -0.701699 -0.701066 12 6 0 -1.409743 -1.367408 0.101200 13 6 0 -1.032627 -0.778929 1.444519 14 6 0 -1.032638 0.778946 1.444509 15 6 0 -1.409756 1.367401 0.101181 16 1 0 -1.281690 -2.442169 -0.003513 17 1 0 -2.870572 -1.240226 -1.476889 18 1 0 -1.779214 -1.140961 2.163534 19 1 0 -0.076750 -1.182307 1.790052 20 1 0 -0.076768 1.182342 1.790042 21 1 0 -1.779234 1.140977 2.163515 22 1 0 -1.281713 2.442162 -0.003547 23 1 0 -2.870583 1.240184 -1.476907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959250 0.8588413 0.6611986 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3909142343 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679299355 A.U. after 13 cycles Convg = 0.4600D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.24D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.61D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.12D-03 1.94D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.47D-05 5.20D-04. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.20D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.11D-12 4.64D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.29D-15 1.03D-08. Inverted reduced A of dimension 412 with in-core refinement. Isotropic polarizability for W= 0.000000 111.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 8 0.000171637 0.000000002 0.000288032 2 6 0.000067251 -0.000162016 -0.000144600 3 6 0.000067279 0.000162051 -0.000144500 4 1 -0.000210826 -0.000043530 -0.000025564 5 1 -0.000210894 0.000043552 -0.000025562 6 6 -0.000103599 0.000040329 0.000031817 7 8 -0.000087516 0.000049132 -0.000176763 8 6 -0.000103595 -0.000040363 0.000031819 9 8 -0.000087527 -0.000049128 -0.000176787 10 6 0.000487012 0.000014166 0.000266225 11 6 0.000487016 -0.000014185 0.000266277 12 6 -0.000283757 -0.000073267 -0.000176816 13 6 -0.000059430 0.000163550 0.000093696 14 6 -0.000059405 -0.000163521 0.000093694 15 6 -0.000283727 0.000073224 -0.000176755 16 1 0.000140553 0.000038287 0.000046625 17 1 -0.000112808 -0.000025182 -0.000119441 18 1 0.000034861 -0.000016700 -0.000005014 19 1 0.000042450 0.000060441 0.000065715 20 1 0.000042450 -0.000060436 0.000065697 21 1 0.000034848 0.000016696 -0.000005002 22 1 0.000140539 -0.000038286 0.000046649 23 1 -0.000112812 0.000025184 -0.000119441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487016 RMS 0.000146095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000289823 RMS 0.000071470 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.02456 0.00151 0.00274 0.00494 0.01034 Eigenvalues --- 0.01339 0.01361 0.01475 0.01663 0.01680 Eigenvalues --- 0.02026 0.02289 0.02612 0.02809 0.03151 Eigenvalues --- 0.03374 0.03926 0.03997 0.04049 0.04301 Eigenvalues --- 0.04346 0.04588 0.04927 0.05195 0.05849 Eigenvalues --- 0.06240 0.07306 0.07365 0.08273 0.08863 Eigenvalues --- 0.09476 0.10786 0.11300 0.11900 0.11944 Eigenvalues --- 0.13470 0.14337 0.17474 0.19099 0.23482 Eigenvalues --- 0.24033 0.25106 0.25590 0.26391 0.27752 Eigenvalues --- 0.29012 0.32632 0.33008 0.33439 0.34284 Eigenvalues --- 0.34288 0.34512 0.35683 0.35828 0.35955 Eigenvalues --- 0.36005 0.37660 0.37719 0.40641 0.41720 Eigenvalues --- 0.44517 0.90744 0.91708 Eigenvectors required to have negative eigenvalues: R6 R9 D6 D8 D49 1 -0.56369 -0.56369 -0.14615 0.14615 -0.13684 D55 D79 D63 D52 D58 1 0.13684 0.12988 -0.12988 -0.12521 0.12521 RFO step: Lambda0=1.230174971D-07 Lambda=-2.28755087D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250590 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64562 0.00012 0.00000 0.00031 0.00031 2.64594 R2 2.64562 0.00012 0.00000 0.00031 0.00031 2.64594 R3 2.64118 0.00018 0.00000 0.00047 0.00047 2.64165 R4 2.04103 -0.00002 0.00000 0.00010 0.00010 2.04113 R5 2.79535 0.00007 0.00000 0.00036 0.00036 2.79570 R6 4.32574 0.00029 0.00000 0.00281 0.00281 4.32855 R7 2.04103 -0.00002 0.00000 0.00010 0.00010 2.04113 R8 2.79535 0.00007 0.00000 0.00036 0.00036 2.79570 R9 4.32575 0.00029 0.00000 0.00280 0.00280 4.32855 R10 2.27179 0.00003 0.00000 -0.00007 -0.00007 2.27172 R11 2.27179 0.00003 0.00000 -0.00007 -0.00007 2.27172 R12 2.65199 -0.00003 0.00000 0.00014 0.00014 2.65213 R13 2.62906 0.00018 0.00000 0.00032 0.00032 2.62938 R14 2.05541 0.00001 0.00000 0.00005 0.00005 2.05545 R15 2.62906 0.00018 0.00000 0.00032 0.00032 2.62938 R16 2.05541 0.00001 0.00000 0.00005 0.00005 2.05545 R17 2.86157 0.00012 0.00000 0.00048 0.00048 2.86205 R18 2.05492 0.00002 0.00000 0.00008 0.00008 2.05500 R19 2.94396 0.00016 0.00000 0.00096 0.00096 2.94492 R20 2.07478 0.00001 0.00000 0.00001 0.00001 2.07479 R21 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R22 2.86157 0.00012 0.00000 0.00048 0.00048 2.86205 R23 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R24 2.07478 0.00001 0.00000 0.00001 0.00001 2.07479 R25 2.05492 0.00002 0.00000 0.00008 0.00008 2.05500 A1 1.89996 0.00001 0.00000 -0.00075 -0.00077 1.89920 A2 2.20553 -0.00001 0.00000 0.00030 0.00030 2.20583 A3 1.87278 0.00000 0.00000 -0.00025 -0.00025 1.87252 A4 1.86719 -0.00003 0.00000 -0.00032 -0.00032 1.86687 A5 2.08304 -0.00004 0.00000 -0.00174 -0.00174 2.08130 A6 1.58506 0.00008 0.00000 0.00348 0.00348 1.58854 A7 1.73339 0.00004 0.00000 -0.00039 -0.00038 1.73301 A8 2.20553 -0.00001 0.00000 0.00030 0.00030 2.20583 A9 1.87278 0.00000 0.00000 -0.00025 -0.00025 1.87252 A10 1.86719 -0.00003 0.00000 -0.00032 -0.00032 1.86687 A11 2.08304 -0.00004 0.00000 -0.00174 -0.00174 2.08130 A12 1.58506 0.00008 0.00000 0.00348 0.00348 1.58854 A13 1.73338 0.00004 0.00000 -0.00038 -0.00038 1.73301 A14 1.88591 -0.00001 0.00000 0.00003 0.00002 1.88593 A15 2.11992 0.00008 0.00000 0.00049 0.00049 2.12041 A16 2.27710 -0.00007 0.00000 -0.00046 -0.00046 2.27665 A17 1.88591 -0.00001 0.00000 0.00003 0.00002 1.88593 A18 2.11992 0.00008 0.00000 0.00049 0.00049 2.12041 A19 2.27710 -0.00007 0.00000 -0.00046 -0.00046 2.27665 A20 2.06975 0.00000 0.00000 -0.00021 -0.00021 2.06954 A21 2.08876 -0.00002 0.00000 -0.00051 -0.00051 2.08825 A22 2.09775 0.00000 0.00000 -0.00025 -0.00026 2.09749 A23 2.06975 0.00000 0.00000 -0.00021 -0.00021 2.06954 A24 2.08876 -0.00002 0.00000 -0.00051 -0.00051 2.08825 A25 2.09775 0.00000 0.00000 -0.00025 -0.00026 2.09749 A26 1.65223 0.00012 0.00000 0.00213 0.00213 1.65436 A27 1.73033 0.00000 0.00000 0.00039 0.00039 1.73073 A28 1.71518 0.00001 0.00000 0.00151 0.00151 1.71669 A29 2.08347 -0.00004 0.00000 -0.00077 -0.00077 2.08270 A30 2.08907 -0.00001 0.00000 -0.00090 -0.00090 2.08817 A31 2.02661 -0.00001 0.00000 -0.00009 -0.00009 2.02652 A32 1.96992 -0.00002 0.00000 -0.00036 -0.00036 1.96957 A33 1.85820 -0.00001 0.00000 -0.00046 -0.00046 1.85773 A34 1.93333 0.00002 0.00000 0.00074 0.00074 1.93407 A35 1.90683 0.00000 0.00000 -0.00065 -0.00065 1.90618 A36 1.94861 0.00003 0.00000 0.00065 0.00065 1.94926 A37 1.83987 -0.00002 0.00000 0.00000 0.00000 1.83987 A38 1.96992 -0.00002 0.00000 -0.00035 -0.00035 1.96957 A39 1.94861 0.00003 0.00000 0.00065 0.00065 1.94926 A40 1.90683 0.00000 0.00000 -0.00065 -0.00065 1.90618 A41 1.93333 0.00002 0.00000 0.00074 0.00074 1.93407 A42 1.85820 -0.00001 0.00000 -0.00046 -0.00046 1.85773 A43 1.83987 -0.00002 0.00000 0.00000 0.00000 1.83987 A44 1.65223 0.00012 0.00000 0.00213 0.00213 1.65436 A45 1.73033 0.00000 0.00000 0.00039 0.00039 1.73073 A46 1.71518 0.00001 0.00000 0.00151 0.00151 1.71669 A47 2.08347 -0.00004 0.00000 -0.00077 -0.00077 2.08270 A48 2.08907 -0.00001 0.00000 -0.00090 -0.00090 2.08817 A49 2.02661 -0.00001 0.00000 -0.00009 -0.00009 2.02652 D1 -0.11329 -0.00011 0.00000 -0.00904 -0.00904 -0.12233 D2 3.04994 -0.00013 0.00000 -0.01140 -0.01140 3.03854 D3 0.11329 0.00011 0.00000 0.00904 0.00904 0.12233 D4 -3.04994 0.00013 0.00000 0.01140 0.01140 -3.03854 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 2.61981 -0.00011 0.00000 -0.00388 -0.00388 2.61593 D7 -1.81668 -0.00008 0.00000 -0.00454 -0.00454 -1.82122 D8 -2.61982 0.00011 0.00000 0.00389 0.00389 -2.61593 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.84669 0.00003 0.00000 -0.00066 -0.00066 1.84603 D11 1.81667 0.00008 0.00000 0.00455 0.00455 1.82122 D12 -1.84670 -0.00003 0.00000 0.00067 0.00067 -1.84603 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 -0.06893 -0.00007 0.00000 -0.00552 -0.00552 -0.07445 D15 3.09692 -0.00010 0.00000 -0.00818 -0.00818 3.08874 D16 -2.73203 0.00003 0.00000 -0.00264 -0.00264 -2.73467 D17 0.43383 -0.00001 0.00000 -0.00531 -0.00531 0.42852 D18 1.87132 -0.00008 0.00000 -0.00610 -0.00610 1.86522 D19 -1.24601 -0.00011 0.00000 -0.00876 -0.00876 -1.25477 D20 -1.01583 0.00004 0.00000 0.00054 0.00054 -1.01528 D21 1.09202 0.00003 0.00000 0.00033 0.00032 1.09235 D22 -3.12661 0.00003 0.00000 0.00073 0.00072 -3.12588 D23 1.22936 0.00006 0.00000 0.00219 0.00219 1.23155 D24 -2.94598 0.00005 0.00000 0.00197 0.00197 -2.94401 D25 -0.88142 0.00005 0.00000 0.00237 0.00237 -0.87905 D26 -2.96050 0.00003 0.00000 0.00106 0.00106 -2.95943 D27 -0.85265 0.00002 0.00000 0.00084 0.00085 -0.85180 D28 1.21191 0.00002 0.00000 0.00124 0.00124 1.21315 D29 0.06893 0.00007 0.00000 0.00552 0.00552 0.07445 D30 -3.09692 0.00010 0.00000 0.00818 0.00818 -3.08874 D31 2.73204 -0.00003 0.00000 0.00264 0.00264 2.73468 D32 -0.43382 0.00001 0.00000 0.00530 0.00530 -0.42852 D33 -1.87131 0.00008 0.00000 0.00609 0.00609 -1.86522 D34 1.24602 0.00011 0.00000 0.00875 0.00875 1.25477 D35 1.01584 -0.00004 0.00000 -0.00056 -0.00056 1.01528 D36 -1.09201 -0.00003 0.00000 -0.00034 -0.00034 -1.09235 D37 3.12662 -0.00003 0.00000 -0.00074 -0.00074 3.12588 D38 -1.22935 -0.00006 0.00000 -0.00220 -0.00220 -1.23155 D39 2.94599 -0.00005 0.00000 -0.00198 -0.00198 2.94401 D40 0.88143 -0.00005 0.00000 -0.00238 -0.00238 0.87905 D41 2.96051 -0.00003 0.00000 -0.00107 -0.00108 2.95943 D42 0.85266 -0.00002 0.00000 -0.00085 -0.00086 0.85180 D43 -1.21190 -0.00002 0.00000 -0.00125 -0.00125 -1.21315 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.89493 0.00010 0.00000 0.00441 0.00441 -2.89053 D46 2.89493 -0.00010 0.00000 -0.00440 -0.00440 2.89053 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.18294 -0.00004 0.00000 -0.00088 -0.00088 1.18206 D49 -0.61875 -0.00011 0.00000 -0.00244 -0.00244 -0.62119 D50 2.96810 0.00004 0.00000 0.00198 0.00198 2.97007 D51 -1.71069 0.00006 0.00000 0.00359 0.00359 -1.70710 D52 2.77081 -0.00001 0.00000 0.00203 0.00203 2.77283 D53 0.07447 0.00014 0.00000 0.00644 0.00644 0.08091 D54 -1.18294 0.00004 0.00000 0.00088 0.00088 -1.18206 D55 0.61875 0.00011 0.00000 0.00244 0.00244 0.62119 D56 -2.96810 -0.00004 0.00000 -0.00198 -0.00198 -2.97007 D57 1.71069 -0.00006 0.00000 -0.00359 -0.00359 1.70710 D58 -2.77081 0.00001 0.00000 -0.00202 -0.00202 -2.77283 D59 -0.07447 -0.00014 0.00000 -0.00645 -0.00644 -0.08091 D60 1.17133 0.00003 0.00000 0.00028 0.00028 1.17161 D61 -3.01995 0.00002 0.00000 -0.00102 -0.00102 -3.02098 D62 -1.02825 0.00000 0.00000 -0.00091 -0.00091 -1.02915 D63 -0.58566 -0.00010 0.00000 -0.00226 -0.00226 -0.58791 D64 1.50625 -0.00011 0.00000 -0.00356 -0.00356 1.50269 D65 -2.78523 -0.00013 0.00000 -0.00345 -0.00345 -2.78868 D66 2.98571 0.00005 0.00000 0.00221 0.00221 2.98792 D67 -1.20557 0.00003 0.00000 0.00090 0.00090 -1.20467 D68 0.78614 0.00001 0.00000 0.00102 0.00102 0.78715 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D70 -2.19136 -0.00003 0.00000 -0.00124 -0.00124 -2.19260 D71 2.06368 -0.00003 0.00000 -0.00122 -0.00122 2.06246 D72 -2.06369 0.00003 0.00000 0.00124 0.00124 -2.06246 D73 2.02814 -0.00001 0.00000 -0.00001 -0.00001 2.02813 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 2.19135 0.00003 0.00000 0.00125 0.00125 2.19260 D76 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -2.02815 0.00001 0.00000 0.00002 0.00002 -2.02813 D78 -1.17133 -0.00003 0.00000 -0.00029 -0.00029 -1.17161 D79 0.58566 0.00010 0.00000 0.00225 0.00225 0.58791 D80 -2.98571 -0.00005 0.00000 -0.00221 -0.00221 -2.98792 D81 1.02825 0.00000 0.00000 0.00090 0.00090 1.02915 D82 2.78524 0.00013 0.00000 0.00344 0.00344 2.78868 D83 -0.78613 -0.00001 0.00000 -0.00102 -0.00102 -0.78715 D84 3.01996 -0.00002 0.00000 0.00102 0.00102 3.02098 D85 -1.50624 0.00011 0.00000 0.00355 0.00355 -1.50269 D86 1.20557 -0.00003 0.00000 -0.00091 -0.00091 1.20467 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.011127 0.001800 NO RMS Displacement 0.002507 0.001200 NO Predicted change in Energy=-1.139173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.051467 -0.000010 0.320966 2 6 0 -0.371369 -0.698944 -1.135740 3 6 0 -0.371373 0.698956 -1.135729 4 1 0 -0.052566 -1.339672 -1.944747 5 1 0 -0.052573 1.339700 -1.944725 6 6 0 -1.478805 1.138588 -0.258797 7 8 0 -1.879690 2.242673 -0.002996 8 6 0 -1.478799 -1.138596 -0.258816 9 8 0 -1.879679 -2.242687 -0.003033 10 6 0 2.357337 -0.701714 -0.617180 11 6 0 2.357333 0.701732 -0.617168 12 6 0 1.404335 1.367262 0.147603 13 6 0 0.976631 0.779179 1.476147 14 6 0 0.976635 -0.779204 1.476134 15 6 0 1.404343 -1.367262 0.147580 16 1 0 1.282394 2.442355 0.038632 17 1 0 2.924494 1.239788 -1.373419 18 1 0 1.696624 1.140538 2.222124 19 1 0 0.009033 1.183222 1.786465 20 1 0 0.009039 -1.183257 1.786444 21 1 0 1.696629 -1.140572 2.222105 22 1 0 1.282407 -2.442354 0.038591 23 1 0 2.924501 -1.239754 -1.373440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.330929 0.000000 3 C 2.330929 1.397900 0.000000 4 H 3.305111 1.080121 2.216338 0.000000 5 H 3.305110 2.216338 1.080121 2.679372 0.000000 6 C 1.400169 2.317751 1.479423 3.319391 2.217417 7 O 2.272463 3.494460 2.437451 4.465644 2.814965 8 C 1.400169 1.479423 2.317750 2.217417 3.319391 9 O 2.272463 2.437451 3.494460 2.814965 4.465644 10 C 4.561804 2.777544 3.110728 2.824369 3.425991 11 C 4.561804 3.110728 2.777544 3.425991 2.824369 12 C 3.720491 3.011528 2.290570 3.718600 2.549741 13 C 3.333310 3.289971 2.940314 4.153468 3.616049 14 C 3.333310 2.940314 3.289971 3.616049 4.153468 15 C 3.720492 2.290570 3.011528 2.549741 3.718600 16 H 4.142401 3.739230 2.674604 4.474332 2.632811 17 H 5.400762 3.831173 3.348393 3.980317 3.033035 18 H 4.354703 4.351499 3.968221 5.154991 4.523493 19 H 2.791663 3.496646 2.986375 4.504524 3.734978 20 H 2.791663 2.986374 3.496646 3.734977 4.504523 21 H 4.354703 3.968221 4.351499 4.523493 5.154991 22 H 4.142402 2.674604 3.739231 2.632811 4.474332 23 H 5.400762 3.348393 3.831173 3.033036 3.980316 6 7 8 9 10 6 C 0.000000 7 O 1.202143 0.000000 8 C 2.277184 3.414548 0.000000 9 O 3.414548 4.485361 1.202143 0.000000 10 C 4.269794 5.196060 3.877530 4.550174 0.000000 11 C 3.877529 4.550173 4.269794 5.196060 1.403446 12 C 2.920608 3.402036 3.841479 4.882537 2.402866 13 C 3.027932 3.533872 3.566104 4.413406 2.912286 14 C 3.566104 4.413407 3.027932 3.533871 2.508846 15 C 3.841480 4.882538 2.920609 3.402036 1.391406 16 H 3.067979 3.168656 4.531653 5.652439 3.386852 17 H 4.543310 5.095490 5.127187 6.089800 2.159397 18 H 4.029681 4.353835 4.629560 5.402544 3.448490 19 H 2.529576 2.809250 3.433316 4.301905 3.852924 20 H 3.433316 4.301905 2.529575 2.809248 3.394672 21 H 4.629561 5.402544 4.029680 4.353835 2.947994 22 H 4.531653 5.652439 3.067980 3.168657 2.148334 23 H 5.127187 6.089800 4.543311 5.095491 1.087700 11 12 13 14 15 11 C 0.000000 12 C 1.391406 0.000000 13 C 2.508846 1.514530 0.000000 14 C 2.912287 2.560319 1.558383 0.000000 15 C 2.402866 2.734523 2.560319 1.514530 0.000000 16 H 2.148334 1.087461 2.219481 3.540952 3.813125 17 H 1.087700 2.154215 3.482292 3.998804 3.379498 18 H 2.947994 2.107243 1.097931 2.181810 3.267755 19 H 3.394672 2.160233 1.093523 2.209903 3.337334 20 H 3.852924 3.337334 2.209903 1.093523 2.160233 21 H 3.448491 3.267755 2.181810 1.097931 2.107243 22 H 3.386852 3.813125 3.540952 2.219481 1.087461 23 H 2.159397 3.379498 3.998804 3.482292 2.154215 16 17 18 19 20 16 H 0.000000 17 H 2.477206 0.000000 18 H 2.575646 3.800716 0.000000 19 H 2.502356 4.299765 1.743440 0.000000 20 H 4.221533 4.935155 2.904786 2.366478 0.000000 21 H 4.216220 4.483476 2.281110 2.904786 1.743440 22 H 4.884710 4.271814 4.216220 4.221533 2.502356 23 H 4.271814 2.479542 4.483475 4.935155 4.299765 21 22 23 21 H 0.000000 22 H 2.575646 0.000000 23 H 3.800717 2.477206 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 2.035976 0.000000 0.407749 2 6 0 0.413862 0.698950 -1.113252 3 6 0 0.413862 -0.698950 -1.113251 4 1 0 0.126796 1.339686 -1.934051 5 1 0 0.126796 -1.339686 -1.934051 6 6 0 1.486316 -1.138592 -0.193877 7 8 0 1.876936 -2.242680 0.077327 8 6 0 1.486316 1.138592 -0.193877 9 8 0 1.876936 2.242680 0.077327 10 6 0 -2.332963 0.701723 -0.701310 11 6 0 -2.332963 -0.701724 -0.701310 12 6 0 -1.410460 -1.367262 0.099975 13 6 0 -1.034798 -0.779191 1.444167 14 6 0 -1.034798 0.779192 1.444167 15 6 0 -1.410461 1.367262 0.099975 16 1 0 -1.284371 -2.442355 -0.004175 17 1 0 -2.870255 -1.239772 -1.479071 18 1 0 -1.783286 -1.140555 2.161547 19 1 0 -0.080015 -1.183239 1.791914 20 1 0 -0.080015 1.183240 1.791913 21 1 0 -1.783286 1.140556 2.161547 22 1 0 -1.284373 2.442355 -0.004176 23 1 0 -2.870256 1.239770 -1.479071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958771 0.8576658 0.6606310 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1708886590 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679310961 A.U. after 10 cycles Convg = 0.4198D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.14D-12 4.59D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.37D-15 1.04D-08. Inverted reduced A of dimension 412 with in-core refinement. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 8 -0.000005627 0.000000005 0.000005999 2 6 -0.000001359 -0.000001746 -0.000000110 3 6 -0.000001348 0.000001746 -0.000000093 4 1 -0.000003393 0.000000160 0.000000615 5 1 -0.000003393 -0.000000161 0.000000614 6 6 0.000002428 0.000001195 0.000002442 7 8 -0.000000636 -0.000000572 0.000001780 8 6 0.000002436 -0.000001201 0.000002439 9 8 -0.000000633 0.000000573 0.000001777 10 6 0.000000454 0.000000586 -0.000002219 11 6 0.000000450 -0.000000581 -0.000002202 12 6 0.000000653 0.000000026 0.000000059 13 6 0.000001781 0.000001554 -0.000001229 14 6 0.000001790 -0.000001546 -0.000001235 15 6 0.000000644 -0.000000038 0.000000077 16 1 0.000000222 0.000000285 -0.000000783 17 1 -0.000001534 0.000000054 -0.000002693 18 1 0.000002457 -0.000000025 -0.000001668 19 1 0.000001733 -0.000000674 0.000000784 20 1 0.000001732 0.000000674 0.000000797 21 1 0.000002459 0.000000022 -0.000001671 22 1 0.000000222 -0.000000284 -0.000000785 23 1 -0.000001538 -0.000000053 -0.000002694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005999 RMS 0.000001737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002925 RMS 0.000000615 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02285 0.02598 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05815 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09446 0.10769 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23430 Eigenvalues --- 0.24005 0.25082 0.25557 0.26362 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33404 0.34284 Eigenvalues --- 0.34289 0.34509 0.35676 0.35821 0.35945 Eigenvalues --- 0.35994 0.37651 0.37710 0.40601 0.41698 Eigenvalues --- 0.44486 0.90755 0.91721 Eigenvectors required to have negative eigenvalues: R9 R6 D6 D8 D55 1 -0.56494 -0.56494 -0.14566 0.14566 0.13615 D49 D79 D63 D52 D58 1 -0.13615 0.12922 -0.12922 -0.12454 0.12454 RFO step: Lambda0=3.933662944D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R2 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R3 2.64165 0.00000 0.00000 0.00001 0.00001 2.64165 R4 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R6 4.32855 0.00000 0.00000 0.00000 0.00000 4.32855 R7 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R8 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R9 4.32855 0.00000 0.00000 0.00000 0.00000 4.32855 R10 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R11 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R12 2.65213 0.00000 0.00000 0.00000 0.00000 2.65213 R13 2.62938 0.00000 0.00000 0.00000 0.00000 2.62938 R14 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R15 2.62938 0.00000 0.00000 0.00000 0.00000 2.62938 R16 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R17 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R18 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R19 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R20 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R21 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R22 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R23 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R24 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R25 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 A1 1.89920 0.00000 0.00000 -0.00001 -0.00001 1.89919 A2 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A3 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A4 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A5 2.08130 0.00000 0.00000 -0.00001 -0.00001 2.08129 A6 1.58854 0.00000 0.00000 0.00001 0.00001 1.58856 A7 1.73301 0.00000 0.00000 0.00002 0.00002 1.73302 A8 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A9 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A10 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A11 2.08130 0.00000 0.00000 -0.00001 -0.00001 2.08129 A12 1.58854 0.00000 0.00000 0.00001 0.00001 1.58856 A13 1.73301 0.00000 0.00000 0.00002 0.00002 1.73302 A14 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A15 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A16 2.27665 0.00000 0.00000 0.00000 0.00000 2.27664 A17 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A18 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A19 2.27665 0.00000 0.00000 0.00000 0.00000 2.27664 A20 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A21 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A22 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A23 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A24 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A25 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A26 1.65436 0.00000 0.00000 0.00001 0.00001 1.65437 A27 1.73073 0.00000 0.00000 -0.00001 -0.00001 1.73072 A28 1.71669 0.00000 0.00000 0.00001 0.00001 1.71669 A29 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A30 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A31 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A32 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A33 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A34 1.93407 0.00000 0.00000 0.00001 0.00001 1.93408 A35 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A36 1.94926 0.00000 0.00000 -0.00001 -0.00001 1.94925 A37 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A38 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A39 1.94926 0.00000 0.00000 -0.00001 -0.00001 1.94925 A40 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A41 1.93407 0.00000 0.00000 0.00001 0.00001 1.93408 A42 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A43 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A44 1.65436 0.00000 0.00000 0.00001 0.00001 1.65437 A45 1.73073 0.00000 0.00000 -0.00001 -0.00001 1.73072 A46 1.71669 0.00000 0.00000 0.00001 0.00001 1.71669 A47 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A48 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A49 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 D1 -0.12233 0.00000 0.00000 0.00001 0.00001 -0.12233 D2 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D3 0.12233 0.00000 0.00000 -0.00001 -0.00001 0.12233 D4 -3.03854 0.00000 0.00000 0.00002 0.00002 -3.03852 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.61593 0.00000 0.00000 -0.00004 -0.00004 2.61590 D7 -1.82122 0.00000 0.00000 -0.00002 -0.00002 -1.82124 D8 -2.61593 0.00000 0.00000 0.00004 0.00004 -2.61590 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.84603 0.00000 0.00000 0.00002 0.00002 1.84605 D11 1.82122 0.00000 0.00000 0.00002 0.00002 1.82124 D12 -1.84603 0.00000 0.00000 -0.00002 -0.00002 -1.84605 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.07445 0.00000 0.00000 0.00000 0.00000 -0.07445 D15 3.08874 0.00000 0.00000 -0.00002 -0.00002 3.08872 D16 -2.73467 0.00000 0.00000 0.00003 0.00003 -2.73464 D17 0.42852 0.00000 0.00000 0.00001 0.00001 0.42852 D18 1.86522 0.00000 0.00000 0.00001 0.00001 1.86523 D19 -1.25477 0.00000 0.00000 -0.00002 -0.00002 -1.25479 D20 -1.01528 0.00000 0.00000 0.00001 0.00001 -1.01528 D21 1.09235 0.00000 0.00000 0.00000 0.00000 1.09235 D22 -3.12588 0.00000 0.00000 0.00000 0.00000 -3.12588 D23 1.23155 0.00000 0.00000 0.00001 0.00001 1.23156 D24 -2.94401 0.00000 0.00000 0.00001 0.00001 -2.94400 D25 -0.87905 0.00000 0.00000 0.00001 0.00001 -0.87905 D26 -2.95943 0.00000 0.00000 0.00000 0.00000 -2.95943 D27 -0.85180 0.00000 0.00000 0.00000 0.00000 -0.85180 D28 1.21315 0.00000 0.00000 0.00000 0.00000 1.21315 D29 0.07445 0.00000 0.00000 0.00000 0.00000 0.07445 D30 -3.08874 0.00000 0.00000 0.00002 0.00002 -3.08872 D31 2.73468 0.00000 0.00000 -0.00003 -0.00003 2.73464 D32 -0.42852 0.00000 0.00000 -0.00001 -0.00001 -0.42852 D33 -1.86522 0.00000 0.00000 -0.00001 -0.00001 -1.86523 D34 1.25477 0.00000 0.00000 0.00002 0.00002 1.25479 D35 1.01528 0.00000 0.00000 -0.00001 -0.00001 1.01528 D36 -1.09235 0.00000 0.00000 0.00000 0.00000 -1.09235 D37 3.12588 0.00000 0.00000 0.00000 0.00000 3.12588 D38 -1.23155 0.00000 0.00000 -0.00001 -0.00001 -1.23156 D39 2.94401 0.00000 0.00000 -0.00001 -0.00001 2.94400 D40 0.87905 0.00000 0.00000 -0.00001 -0.00001 0.87905 D41 2.95943 0.00000 0.00000 0.00000 0.00000 2.95943 D42 0.85180 0.00000 0.00000 0.00000 0.00000 0.85180 D43 -1.21315 0.00000 0.00000 0.00000 0.00000 -1.21315 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.89053 0.00000 0.00000 -0.00001 -0.00001 -2.89053 D46 2.89053 0.00000 0.00000 0.00001 0.00001 2.89053 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.18206 0.00000 0.00000 -0.00001 -0.00001 1.18205 D49 -0.62119 0.00000 0.00000 0.00000 0.00000 -0.62120 D50 2.97007 0.00000 0.00000 0.00001 0.00001 2.97008 D51 -1.70710 0.00000 0.00000 -0.00001 -0.00001 -1.70712 D52 2.77283 0.00000 0.00000 -0.00001 -0.00001 2.77282 D53 0.08091 0.00000 0.00000 0.00000 0.00000 0.08092 D54 -1.18206 0.00000 0.00000 0.00001 0.00001 -1.18205 D55 0.62119 0.00000 0.00000 0.00000 0.00000 0.62120 D56 -2.97007 0.00000 0.00000 -0.00001 -0.00001 -2.97008 D57 1.70710 0.00000 0.00000 0.00002 0.00002 1.70712 D58 -2.77283 0.00000 0.00000 0.00001 0.00001 -2.77282 D59 -0.08091 0.00000 0.00000 0.00000 0.00000 -0.08092 D60 1.17161 0.00000 0.00000 0.00001 0.00001 1.17162 D61 -3.02098 0.00000 0.00000 0.00001 0.00001 -3.02097 D62 -1.02915 0.00000 0.00000 0.00001 0.00001 -1.02914 D63 -0.58791 0.00000 0.00000 0.00000 0.00000 -0.58792 D64 1.50269 0.00000 0.00000 0.00000 0.00000 1.50268 D65 -2.78868 0.00000 0.00000 0.00000 0.00000 -2.78868 D66 2.98792 0.00000 0.00000 0.00001 0.00001 2.98793 D67 -1.20467 0.00000 0.00000 0.00001 0.00001 -1.20466 D68 0.78715 0.00000 0.00000 0.00001 0.00001 0.78717 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.19260 0.00000 0.00000 0.00000 0.00000 -2.19260 D71 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 D72 -2.06246 0.00000 0.00000 0.00000 0.00000 -2.06246 D73 2.02813 0.00000 0.00000 0.00000 0.00000 2.02813 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.19260 0.00000 0.00000 0.00000 0.00000 2.19260 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -2.02813 0.00000 0.00000 0.00000 0.00000 -2.02813 D78 -1.17161 0.00000 0.00000 -0.00001 -0.00001 -1.17162 D79 0.58791 0.00000 0.00000 0.00000 0.00000 0.58792 D80 -2.98792 0.00000 0.00000 -0.00001 -0.00001 -2.98793 D81 1.02915 0.00000 0.00000 -0.00001 -0.00001 1.02914 D82 2.78868 0.00000 0.00000 0.00000 0.00000 2.78868 D83 -0.78715 0.00000 0.00000 -0.00001 -0.00001 -0.78717 D84 3.02098 0.00000 0.00000 -0.00001 -0.00001 3.02097 D85 -1.50269 0.00000 0.00000 0.00000 0.00000 -1.50268 D86 1.20467 0.00000 0.00000 -0.00001 -0.00001 1.20466 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.658697D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4002 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0801 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4794 -DE/DX = 0.0 ! ! R6 R(2,15) 2.2906 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0801 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4794 -DE/DX = 0.0 ! ! R9 R(3,12) 2.2906 -DE/DX = 0.0 ! ! R10 R(6,7) 1.2021 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2021 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4034 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3914 -DE/DX = 0.0 ! ! R14 R(10,23) 1.0877 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3914 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0877 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5145 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5584 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0979 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0935 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5145 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0935 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0979 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0875 -DE/DX = 0.0 ! ! A1 A(6,1,8) 108.816 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.385 -DE/DX = 0.0 ! ! A3 A(3,2,8) 107.2878 -DE/DX = 0.0 ! ! A4 A(3,2,15) 106.9637 -DE/DX = 0.0 ! ! A5 A(4,2,8) 119.2499 -DE/DX = 0.0 ! ! A6 A(4,2,15) 91.0168 -DE/DX = 0.0 ! ! A7 A(8,2,15) 99.2939 -DE/DX = 0.0 ! ! A8 A(2,3,5) 126.385 -DE/DX = 0.0 ! ! A9 A(2,3,6) 107.2878 -DE/DX = 0.0 ! ! A10 A(2,3,12) 106.9637 -DE/DX = 0.0 ! ! A11 A(5,3,6) 119.2499 -DE/DX = 0.0 ! ! A12 A(5,3,12) 91.0168 -DE/DX = 0.0 ! ! A13 A(6,3,12) 99.2939 -DE/DX = 0.0 ! ! A14 A(1,6,3) 108.0559 -DE/DX = 0.0 ! ! A15 A(1,6,7) 121.4905 -DE/DX = 0.0 ! ! A16 A(3,6,7) 130.4422 -DE/DX = 0.0 ! ! A17 A(1,8,2) 108.0559 -DE/DX = 0.0 ! ! A18 A(1,8,9) 121.4905 -DE/DX = 0.0 ! ! A19 A(2,8,9) 130.4422 -DE/DX = 0.0 ! ! A20 A(11,10,15) 118.5758 -DE/DX = 0.0 ! ! A21 A(11,10,23) 119.6477 -DE/DX = 0.0 ! ! A22 A(15,10,23) 120.1774 -DE/DX = 0.0 ! ! A23 A(10,11,12) 118.5758 -DE/DX = 0.0 ! ! A24 A(10,11,17) 119.6477 -DE/DX = 0.0 ! ! A25 A(12,11,17) 120.1774 -DE/DX = 0.0 ! ! A26 A(3,12,11) 94.7878 -DE/DX = 0.0 ! ! A27 A(3,12,13) 99.1635 -DE/DX = 0.0 ! ! A28 A(3,12,16) 98.3589 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.3299 -DE/DX = 0.0 ! ! A30 A(11,12,16) 119.6434 -DE/DX = 0.0 ! ! A31 A(13,12,16) 116.1111 -DE/DX = 0.0 ! ! A32 A(12,13,14) 112.8479 -DE/DX = 0.0 ! ! A33 A(12,13,18) 106.4402 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.8143 -DE/DX = 0.0 ! ! A35 A(14,13,18) 109.2161 -DE/DX = 0.0 ! ! A36 A(14,13,19) 111.6843 -DE/DX = 0.0 ! ! A37 A(18,13,19) 105.4168 -DE/DX = 0.0 ! ! A38 A(13,14,15) 112.8479 -DE/DX = 0.0 ! ! A39 A(13,14,20) 111.6843 -DE/DX = 0.0 ! ! A40 A(13,14,21) 109.2161 -DE/DX = 0.0 ! ! A41 A(15,14,20) 110.8143 -DE/DX = 0.0 ! ! A42 A(15,14,21) 106.4402 -DE/DX = 0.0 ! ! A43 A(20,14,21) 105.4168 -DE/DX = 0.0 ! ! A44 A(2,15,10) 94.7878 -DE/DX = 0.0 ! ! A45 A(2,15,14) 99.1634 -DE/DX = 0.0 ! ! A46 A(2,15,22) 98.3589 -DE/DX = 0.0 ! ! A47 A(10,15,14) 119.3299 -DE/DX = 0.0 ! ! A48 A(10,15,22) 119.6434 -DE/DX = 0.0 ! ! A49 A(14,15,22) 116.1111 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -7.0092 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 174.0953 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 7.0092 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -174.0953 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 149.882 -DE/DX = 0.0 ! ! D7 D(4,2,3,12) -104.3483 -DE/DX = 0.0 ! ! D8 D(8,2,3,5) -149.882 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,12) 105.7697 -DE/DX = 0.0 ! ! D11 D(15,2,3,5) 104.3483 -DE/DX = 0.0 ! ! D12 D(15,2,3,6) -105.7697 -DE/DX = 0.0 ! ! D13 D(15,2,3,12) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,8,1) -4.2657 -DE/DX = 0.0 ! ! D15 D(3,2,8,9) 176.9719 -DE/DX = 0.0 ! ! D16 D(4,2,8,1) -156.6853 -DE/DX = 0.0 ! ! D17 D(4,2,8,9) 24.5523 -DE/DX = 0.0 ! ! D18 D(15,2,8,1) 106.8693 -DE/DX = 0.0 ! ! D19 D(15,2,8,9) -71.8931 -DE/DX = 0.0 ! ! D20 D(3,2,15,10) -58.1714 -DE/DX = 0.0 ! ! D21 D(3,2,15,14) 62.587 -DE/DX = 0.0 ! ! D22 D(3,2,15,22) -179.0999 -DE/DX = 0.0 ! ! D23 D(4,2,15,10) 70.5625 -DE/DX = 0.0 ! ! D24 D(4,2,15,14) -168.6792 -DE/DX = 0.0 ! ! D25 D(4,2,15,22) -50.366 -DE/DX = 0.0 ! ! D26 D(8,2,15,10) -169.563 -DE/DX = 0.0 ! ! D27 D(8,2,15,14) -48.8047 -DE/DX = 0.0 ! ! D28 D(8,2,15,22) 69.5085 -DE/DX = 0.0 ! ! D29 D(2,3,6,1) 4.2657 -DE/DX = 0.0 ! ! D30 D(2,3,6,7) -176.9719 -DE/DX = 0.0 ! ! D31 D(5,3,6,1) 156.6853 -DE/DX = 0.0 ! ! D32 D(5,3,6,7) -24.5523 -DE/DX = 0.0 ! ! D33 D(12,3,6,1) -106.8693 -DE/DX = 0.0 ! ! D34 D(12,3,6,7) 71.8931 -DE/DX = 0.0 ! ! D35 D(2,3,12,11) 58.1714 -DE/DX = 0.0 ! ! D36 D(2,3,12,13) -62.5869 -DE/DX = 0.0 ! ! D37 D(2,3,12,16) 179.0999 -DE/DX = 0.0 ! ! D38 D(5,3,12,11) -70.5625 -DE/DX = 0.0 ! ! D39 D(5,3,12,13) 168.6792 -DE/DX = 0.0 ! ! D40 D(5,3,12,16) 50.366 -DE/DX = 0.0 ! ! D41 D(6,3,12,11) 169.563 -DE/DX = 0.0 ! ! D42 D(6,3,12,13) 48.8047 -DE/DX = 0.0 ! ! D43 D(6,3,12,16) -69.5085 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) -165.615 -DE/DX = 0.0 ! ! D46 D(23,10,11,12) 165.615 -DE/DX = 0.0 ! ! D47 D(23,10,11,17) 0.0 -DE/DX = 0.0 ! ! D48 D(11,10,15,2) 67.7269 -DE/DX = 0.0 ! ! D49 D(11,10,15,14) -35.5918 -DE/DX = 0.0 ! ! D50 D(11,10,15,22) 170.1727 -DE/DX = 0.0 ! ! D51 D(23,10,15,2) -97.8098 -DE/DX = 0.0 ! ! D52 D(23,10,15,14) 158.8716 -DE/DX = 0.0 ! ! D53 D(23,10,15,22) 4.6361 -DE/DX = 0.0 ! ! D54 D(10,11,12,3) -67.7269 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 35.5918 -DE/DX = 0.0 ! ! D56 D(10,11,12,16) -170.1727 -DE/DX = 0.0 ! ! D57 D(17,11,12,3) 97.8097 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -158.8716 -DE/DX = 0.0 ! ! D59 D(17,11,12,16) -4.6361 -DE/DX = 0.0 ! ! D60 D(3,12,13,14) 67.1284 -DE/DX = 0.0 ! ! D61 D(3,12,13,18) -173.0892 -DE/DX = 0.0 ! ! D62 D(3,12,13,19) -58.9662 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) -33.6849 -DE/DX = 0.0 ! ! D64 D(11,12,13,18) 86.0975 -DE/DX = 0.0 ! ! D65 D(11,12,13,19) -159.7795 -DE/DX = 0.0 ! ! D66 D(16,12,13,14) 171.1952 -DE/DX = 0.0 ! ! D67 D(16,12,13,18) -69.0223 -DE/DX = 0.0 ! ! D68 D(16,12,13,19) 45.1006 -DE/DX = 0.0 ! ! D69 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D70 D(12,13,14,20) -125.6265 -DE/DX = 0.0 ! ! D71 D(12,13,14,21) 118.1702 -DE/DX = 0.0 ! ! D72 D(18,13,14,15) -118.1701 -DE/DX = 0.0 ! ! D73 D(18,13,14,20) 116.2034 -DE/DX = 0.0 ! ! D74 D(18,13,14,21) 0.0 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 125.6265 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D77 D(19,13,14,21) -116.2033 -DE/DX = 0.0 ! ! D78 D(13,14,15,2) -67.1284 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 33.6849 -DE/DX = 0.0 ! ! D80 D(13,14,15,22) -171.1952 -DE/DX = 0.0 ! ! D81 D(20,14,15,2) 58.9662 -DE/DX = 0.0 ! ! D82 D(20,14,15,10) 159.7795 -DE/DX = 0.0 ! ! D83 D(20,14,15,22) -45.1007 -DE/DX = 0.0 ! ! D84 D(21,14,15,2) 173.0891 -DE/DX = 0.0 ! ! D85 D(21,14,15,10) -86.0976 -DE/DX = 0.0 ! ! D86 D(21,14,15,22) 69.0223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.051467 -0.000010 0.320966 2 6 0 -0.371369 -0.698944 -1.135740 3 6 0 -0.371373 0.698956 -1.135729 4 1 0 -0.052566 -1.339672 -1.944747 5 1 0 -0.052573 1.339700 -1.944725 6 6 0 -1.478805 1.138588 -0.258797 7 8 0 -1.879690 2.242673 -0.002996 8 6 0 -1.478799 -1.138596 -0.258816 9 8 0 -1.879679 -2.242687 -0.003033 10 6 0 2.357337 -0.701714 -0.617180 11 6 0 2.357333 0.701732 -0.617168 12 6 0 1.404335 1.367262 0.147603 13 6 0 0.976631 0.779179 1.476147 14 6 0 0.976635 -0.779204 1.476134 15 6 0 1.404343 -1.367262 0.147580 16 1 0 1.282394 2.442355 0.038632 17 1 0 2.924494 1.239788 -1.373419 18 1 0 1.696624 1.140538 2.222124 19 1 0 0.009033 1.183222 1.786465 20 1 0 0.009039 -1.183257 1.786444 21 1 0 1.696629 -1.140572 2.222105 22 1 0 1.282407 -2.442354 0.038591 23 1 0 2.924501 -1.239754 -1.373440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.330929 0.000000 3 C 2.330929 1.397900 0.000000 4 H 3.305111 1.080121 2.216338 0.000000 5 H 3.305110 2.216338 1.080121 2.679372 0.000000 6 C 1.400169 2.317751 1.479423 3.319391 2.217417 7 O 2.272463 3.494460 2.437451 4.465644 2.814965 8 C 1.400169 1.479423 2.317750 2.217417 3.319391 9 O 2.272463 2.437451 3.494460 2.814965 4.465644 10 C 4.561804 2.777544 3.110728 2.824369 3.425991 11 C 4.561804 3.110728 2.777544 3.425991 2.824369 12 C 3.720491 3.011528 2.290570 3.718600 2.549741 13 C 3.333310 3.289971 2.940314 4.153468 3.616049 14 C 3.333310 2.940314 3.289971 3.616049 4.153468 15 C 3.720492 2.290570 3.011528 2.549741 3.718600 16 H 4.142401 3.739230 2.674604 4.474332 2.632811 17 H 5.400762 3.831173 3.348393 3.980317 3.033035 18 H 4.354703 4.351499 3.968221 5.154991 4.523493 19 H 2.791663 3.496646 2.986375 4.504524 3.734978 20 H 2.791663 2.986374 3.496646 3.734977 4.504523 21 H 4.354703 3.968221 4.351499 4.523493 5.154991 22 H 4.142402 2.674604 3.739231 2.632811 4.474332 23 H 5.400762 3.348393 3.831173 3.033036 3.980316 6 7 8 9 10 6 C 0.000000 7 O 1.202143 0.000000 8 C 2.277184 3.414548 0.000000 9 O 3.414548 4.485361 1.202143 0.000000 10 C 4.269794 5.196060 3.877530 4.550174 0.000000 11 C 3.877529 4.550173 4.269794 5.196060 1.403446 12 C 2.920608 3.402036 3.841479 4.882537 2.402866 13 C 3.027932 3.533872 3.566104 4.413406 2.912286 14 C 3.566104 4.413407 3.027932 3.533871 2.508846 15 C 3.841480 4.882538 2.920609 3.402036 1.391406 16 H 3.067979 3.168656 4.531653 5.652439 3.386852 17 H 4.543310 5.095490 5.127187 6.089800 2.159397 18 H 4.029681 4.353835 4.629560 5.402544 3.448490 19 H 2.529576 2.809250 3.433316 4.301905 3.852924 20 H 3.433316 4.301905 2.529575 2.809248 3.394672 21 H 4.629561 5.402544 4.029680 4.353835 2.947994 22 H 4.531653 5.652439 3.067980 3.168657 2.148334 23 H 5.127187 6.089800 4.543311 5.095491 1.087700 11 12 13 14 15 11 C 0.000000 12 C 1.391406 0.000000 13 C 2.508846 1.514530 0.000000 14 C 2.912287 2.560319 1.558383 0.000000 15 C 2.402866 2.734523 2.560319 1.514530 0.000000 16 H 2.148334 1.087461 2.219481 3.540952 3.813125 17 H 1.087700 2.154215 3.482292 3.998804 3.379498 18 H 2.947994 2.107243 1.097931 2.181810 3.267755 19 H 3.394672 2.160233 1.093523 2.209903 3.337334 20 H 3.852924 3.337334 2.209903 1.093523 2.160233 21 H 3.448491 3.267755 2.181810 1.097931 2.107243 22 H 3.386852 3.813125 3.540952 2.219481 1.087461 23 H 2.159397 3.379498 3.998804 3.482292 2.154215 16 17 18 19 20 16 H 0.000000 17 H 2.477206 0.000000 18 H 2.575646 3.800716 0.000000 19 H 2.502356 4.299765 1.743440 0.000000 20 H 4.221533 4.935155 2.904786 2.366478 0.000000 21 H 4.216220 4.483476 2.281110 2.904786 1.743440 22 H 4.884710 4.271814 4.216220 4.221533 2.502356 23 H 4.271814 2.479542 4.483475 4.935155 4.299765 21 22 23 21 H 0.000000 22 H 2.575646 0.000000 23 H 3.800717 2.477206 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 2.035976 0.000000 0.407749 2 6 0 0.413862 0.698950 -1.113252 3 6 0 0.413862 -0.698950 -1.113251 4 1 0 0.126796 1.339686 -1.934051 5 1 0 0.126796 -1.339686 -1.934051 6 6 0 1.486316 -1.138592 -0.193877 7 8 0 1.876936 -2.242680 0.077327 8 6 0 1.486316 1.138592 -0.193877 9 8 0 1.876936 2.242680 0.077327 10 6 0 -2.332963 0.701723 -0.701310 11 6 0 -2.332963 -0.701724 -0.701310 12 6 0 -1.410460 -1.367262 0.099975 13 6 0 -1.034798 -0.779191 1.444167 14 6 0 -1.034798 0.779192 1.444167 15 6 0 -1.410461 1.367262 0.099975 16 1 0 -1.284371 -2.442355 -0.004175 17 1 0 -2.870255 -1.239772 -1.479071 18 1 0 -1.783286 -1.140555 2.161547 19 1 0 -0.080015 -1.183239 1.791914 20 1 0 -0.080015 1.183240 1.791913 21 1 0 -1.783286 1.140556 2.161547 22 1 0 -1.284373 2.442355 -0.004176 23 1 0 -2.870256 1.239770 -1.479071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958771 0.8576658 0.6606310 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76277 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13319 1.16471 1.17526 1.21531 1.22877 Alpha virt. eigenvalues -- 1.24038 1.27618 1.33207 1.35505 1.38808 Alpha virt. eigenvalues -- 1.38851 1.39708 1.43767 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48139 1.50626 1.51622 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68558 1.70753 1.71615 1.73487 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78512 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85162 1.85175 1.87087 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95140 1.95990 1.98227 1.98761 Alpha virt. eigenvalues -- 2.04133 2.04614 2.06700 2.09128 2.09853 Alpha virt. eigenvalues -- 2.14602 2.15957 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25856 2.28493 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42319 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55807 2.58304 2.62666 2.64355 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67469 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09371 3.14510 3.23548 Alpha virt. eigenvalues -- 4.04691 4.11119 4.12093 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29799 4.37615 4.39942 4.48851 4.55244 Alpha virt. eigenvalues -- 4.58703 4.73812 4.97427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.376155 -0.098228 -0.098228 0.002656 0.002656 0.209106 2 C -0.098228 5.385460 0.356867 0.365870 -0.031302 -0.029124 3 C -0.098228 0.356867 5.385460 -0.031302 0.365870 0.327334 4 H 0.002656 0.365870 -0.031302 0.528281 -0.002775 0.004090 5 H 0.002656 -0.031302 0.365870 -0.002775 0.528281 -0.029700 6 C 0.209106 -0.029124 0.327334 0.004090 -0.029700 4.324118 7 O -0.063853 0.003832 -0.074052 -0.000034 0.000190 0.590927 8 C 0.209106 0.327334 -0.029124 -0.029700 0.004090 -0.024537 9 O -0.063853 -0.074052 0.003832 0.000190 -0.000034 -0.000008 10 C -0.000002 -0.010270 -0.028565 -0.004737 -0.000017 0.000411 11 C -0.000002 -0.028565 -0.010270 -0.000017 -0.004737 0.000628 12 C -0.001346 -0.016545 0.099046 0.000915 -0.010206 -0.001989 13 C 0.001220 -0.009484 -0.004649 0.000096 0.000908 -0.004080 14 C 0.001220 -0.004649 -0.009484 0.000908 0.000096 0.000600 15 C -0.001346 0.099046 -0.016545 -0.010206 0.000915 -0.000146 16 H 0.000042 0.001322 -0.011803 -0.000033 -0.000684 -0.000329 17 H 0.000000 -0.000162 0.000790 -0.000002 0.000776 -0.000021 18 H 0.000040 0.000118 0.001864 0.000005 -0.000035 0.000185 19 H -0.000005 0.000913 -0.008220 -0.000021 0.000148 0.007964 20 H -0.000005 -0.008220 0.000913 0.000148 -0.000021 -0.000192 21 H 0.000040 0.001864 0.000118 -0.000035 0.000005 -0.000058 22 H 0.000042 -0.011803 0.001322 -0.000684 -0.000033 -0.000007 23 H 0.000000 0.000790 -0.000162 0.000776 -0.000002 0.000006 7 8 9 10 11 12 1 O -0.063853 0.209106 -0.063853 -0.000002 -0.000002 -0.001346 2 C 0.003832 0.327334 -0.074052 -0.010270 -0.028565 -0.016545 3 C -0.074052 -0.029124 0.003832 -0.028565 -0.010270 0.099046 4 H -0.000034 -0.029700 0.000190 -0.004737 -0.000017 0.000915 5 H 0.000190 0.004090 -0.000034 -0.000017 -0.004737 -0.010206 6 C 0.590927 -0.024537 -0.000008 0.000411 0.000628 -0.001989 7 O 7.998520 -0.000008 -0.000030 0.000003 0.000156 -0.000623 8 C -0.000008 4.324118 0.590927 0.000628 0.000411 -0.000146 9 O -0.000030 0.590927 7.998520 0.000156 0.000003 0.000013 10 C 0.000003 0.000628 0.000156 4.899069 0.514822 -0.039102 11 C 0.000156 0.000411 0.000003 0.514822 4.899069 0.538842 12 C -0.000623 -0.000146 0.000013 -0.039102 0.538842 4.979788 13 C -0.003711 0.000600 0.000024 -0.029367 -0.031818 0.381307 14 C 0.000024 -0.004080 -0.003711 -0.031818 -0.029367 -0.033534 15 C 0.000013 -0.001989 -0.000623 0.538842 -0.039102 -0.022525 16 H 0.002160 -0.000007 0.000000 0.006560 -0.039219 0.364984 17 H -0.000001 0.000006 0.000000 -0.047983 0.370492 -0.048888 18 H -0.000021 -0.000058 -0.000001 0.001710 -0.006105 -0.038407 19 H 0.004251 -0.000192 -0.000013 0.000809 0.003526 -0.031112 20 H -0.000013 0.007964 0.004251 0.003526 0.000809 0.001458 21 H -0.000001 0.000185 -0.000021 -0.006105 0.001710 0.001985 22 H 0.000000 -0.000329 0.002160 -0.039219 0.006560 0.000205 23 H 0.000000 -0.000021 -0.000001 0.370492 -0.047983 0.005577 13 14 15 16 17 18 1 O 0.001220 0.001220 -0.001346 0.000042 0.000000 0.000040 2 C -0.009484 -0.004649 0.099046 0.001322 -0.000162 0.000118 3 C -0.004649 -0.009484 -0.016545 -0.011803 0.000790 0.001864 4 H 0.000096 0.000908 -0.010206 -0.000033 -0.000002 0.000005 5 H 0.000908 0.000096 0.000915 -0.000684 0.000776 -0.000035 6 C -0.004080 0.000600 -0.000146 -0.000329 -0.000021 0.000185 7 O -0.003711 0.000024 0.000013 0.002160 -0.000001 -0.000021 8 C 0.000600 -0.004080 -0.001989 -0.000007 0.000006 -0.000058 9 O 0.000024 -0.003711 -0.000623 0.000000 0.000000 -0.000001 10 C -0.029367 -0.031818 0.538842 0.006560 -0.047983 0.001710 11 C -0.031818 -0.029367 -0.039102 -0.039219 0.370492 -0.006105 12 C 0.381307 -0.033534 -0.022525 0.364984 -0.048888 -0.038407 13 C 5.081282 0.321505 -0.033534 -0.045513 0.005150 0.376815 14 C 0.321505 5.081282 0.381307 0.004806 -0.000144 -0.032828 15 C -0.033534 0.381307 4.979788 0.000205 0.005577 0.001985 16 H -0.045513 0.004806 0.000205 0.562644 -0.006820 -0.000810 17 H 0.005150 -0.000144 0.005577 -0.006820 0.585941 -0.000045 18 H 0.376815 -0.032828 0.001985 -0.000810 -0.000045 0.572290 19 H 0.360082 -0.026268 0.001458 -0.000898 -0.000168 -0.035937 20 H -0.026268 0.360082 -0.031112 -0.000129 0.000013 0.003827 21 H -0.032828 0.376815 -0.038407 -0.000103 -0.000004 -0.012211 22 H 0.004806 -0.045513 0.364984 -0.000003 -0.000125 -0.000103 23 H -0.000144 0.005150 -0.048888 -0.000125 -0.006812 -0.000004 19 20 21 22 23 1 O -0.000005 -0.000005 0.000040 0.000042 0.000000 2 C 0.000913 -0.008220 0.001864 -0.011803 0.000790 3 C -0.008220 0.000913 0.000118 0.001322 -0.000162 4 H -0.000021 0.000148 -0.000035 -0.000684 0.000776 5 H 0.000148 -0.000021 0.000005 -0.000033 -0.000002 6 C 0.007964 -0.000192 -0.000058 -0.000007 0.000006 7 O 0.004251 -0.000013 -0.000001 0.000000 0.000000 8 C -0.000192 0.007964 0.000185 -0.000329 -0.000021 9 O -0.000013 0.004251 -0.000021 0.002160 -0.000001 10 C 0.000809 0.003526 -0.006105 -0.039219 0.370492 11 C 0.003526 0.000809 0.001710 0.006560 -0.047983 12 C -0.031112 0.001458 0.001985 0.000205 0.005577 13 C 0.360082 -0.026268 -0.032828 0.004806 -0.000144 14 C -0.026268 0.360082 0.376815 -0.045513 0.005150 15 C 0.001458 -0.031112 -0.038407 0.364984 -0.048888 16 H -0.000898 -0.000129 -0.000103 -0.000003 -0.000125 17 H -0.000168 0.000013 -0.000004 -0.000125 -0.006812 18 H -0.035937 0.003827 -0.012211 -0.000103 -0.000004 19 H 0.544448 -0.008526 0.003827 -0.000129 0.000013 20 H -0.008526 0.544448 -0.035937 -0.000898 -0.000168 21 H 0.003827 -0.035937 0.572290 -0.000810 -0.000045 22 H -0.000129 -0.000898 -0.000810 0.562644 -0.006820 23 H 0.000013 -0.000168 -0.000045 -0.006820 0.585941 Mulliken atomic charges: 1 1 O -0.475417 2 C -0.221013 3 C -0.221013 4 H 0.175611 5 H 0.175611 6 C 0.624820 7 O -0.457729 8 C 0.624820 9 O -0.457729 10 C -0.099843 11 C -0.099843 12 C -0.129700 13 C -0.312399 14 C -0.312399 15 C -0.129700 16 H 0.163753 17 H 0.142429 18 H 0.167728 19 H 0.184051 20 H 0.184051 21 H 0.167728 22 H 0.163753 23 H 0.142429 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.475417 2 C -0.045402 3 C -0.045402 6 C 0.624820 7 O -0.457729 8 C 0.624820 9 O -0.457729 10 C 0.042586 11 C 0.042586 12 C 0.034053 13 C 0.039380 14 C 0.039380 15 C 0.034053 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.751411 2 C -0.129765 3 C -0.129765 4 H 0.019729 5 H 0.019729 6 C 1.096879 7 O -0.700593 8 C 1.096879 9 O -0.700593 10 C -0.068573 11 C -0.068573 12 C 0.073233 13 C 0.047668 14 C 0.047668 15 C 0.073233 16 H 0.003950 17 H 0.031955 18 H -0.011305 19 H 0.012526 20 H 0.012526 21 H -0.011305 22 H 0.003950 23 H 0.031955 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.751411 2 C -0.110036 3 C -0.110036 4 H 0.000000 5 H 0.000000 6 C 1.096879 7 O -0.700593 8 C 1.096879 9 O -0.700593 10 C -0.036617 11 C -0.036617 12 C 0.077183 13 C 0.048889 14 C 0.048890 15 C 0.077183 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1897.9229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3049 Y= 0.0000 Z= -1.6315 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7949 ZZ= -68.4206 XY= 0.0000 XZ= -1.7992 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2120 YY= -4.5812 ZZ= 8.7932 XY= 0.0000 XZ= -1.7992 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6043 YYY= 0.0000 ZZZ= 0.8659 XYY= -26.9240 XXY= 0.0000 XXZ= -10.7844 XZZ= 0.2120 YZZ= 0.0000 YYZ= -4.0871 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8610 YYYY= -844.9392 ZZZZ= -410.8859 XXXY= 0.0000 XXXZ= 8.2160 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 4.2200 ZZZY= 0.0000 XXYY= -374.7111 XXZZ= -253.5998 YYZZ= -189.1897 XXYZ= 0.0000 YYXZ= 0.9341 ZZXY= 0.0000 N-N= 8.141708886590D+02 E-N=-3.055694902087D+03 KE= 6.071046903334D+02 Exact polarizability: 125.191 0.000 122.749 4.413 0.000 86.866 Approx polarizability: 224.833 0.000 242.573 7.538 0.000 134.570 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -448.4935 -13.9352 -11.7709 -0.0009 0.0002 0.0010 Low frequencies --- 3.0230 53.2992 109.0950 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -448.4934 53.1834 109.0904 Red. masses -- 7.7837 4.6179 5.9091 Frc consts -- 0.9225 0.0077 0.0414 IR Inten -- 5.5116 0.4097 0.0647 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.03 0.00 0.09 0.00 0.00 -0.02 0.00 2 6 0.29 -0.08 -0.24 -0.02 -0.02 -0.03 0.05 0.09 0.00 3 6 0.29 0.08 -0.24 0.02 -0.02 0.03 -0.05 0.09 0.00 4 1 -0.12 0.07 0.04 -0.06 -0.06 -0.04 -0.02 0.12 0.05 5 1 -0.12 -0.07 0.04 0.06 -0.06 0.04 0.02 0.12 -0.05 6 6 0.04 0.01 -0.02 -0.01 0.05 0.09 -0.08 0.03 0.04 7 8 -0.02 0.00 0.01 -0.02 0.07 0.19 -0.24 -0.01 0.10 8 6 0.04 -0.01 -0.02 0.01 0.05 -0.09 0.08 0.03 -0.04 9 8 -0.02 0.00 0.01 0.02 0.07 -0.19 0.24 -0.01 -0.10 10 6 0.02 0.06 0.02 0.04 0.09 0.07 -0.12 -0.09 0.05 11 6 0.02 -0.06 0.02 -0.04 0.09 -0.07 0.12 -0.09 -0.05 12 6 -0.33 -0.09 0.18 -0.11 -0.04 -0.11 0.26 0.02 -0.11 13 6 -0.01 0.00 0.02 -0.10 -0.19 -0.05 0.07 -0.01 -0.04 14 6 -0.01 0.00 0.02 0.10 -0.19 0.05 -0.07 -0.01 0.04 15 6 -0.33 0.09 0.18 0.11 -0.04 0.11 -0.26 0.02 0.11 16 1 -0.19 -0.07 0.10 -0.17 -0.04 -0.21 0.39 0.03 -0.14 17 1 0.20 0.01 -0.15 -0.07 0.20 -0.12 0.21 -0.12 -0.09 18 1 0.11 0.03 0.17 -0.18 -0.15 -0.11 0.02 -0.12 -0.15 19 1 0.03 -0.01 -0.11 -0.16 -0.34 -0.04 0.07 0.06 0.04 20 1 0.03 0.01 -0.11 0.16 -0.34 0.04 -0.07 0.06 -0.04 21 1 0.11 -0.03 0.17 0.18 -0.15 0.11 -0.02 -0.12 0.15 22 1 -0.19 0.07 0.10 0.17 -0.04 0.21 -0.39 0.03 0.14 23 1 0.20 -0.01 -0.15 0.07 0.20 0.12 -0.21 -0.12 0.09 4 5 6 A A A Frequencies -- 135.7045 161.6022 181.6114 Red. masses -- 8.0304 6.4372 13.9095 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7000 0.2087 1.0028 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.00 0.01 0.00 0.05 0.00 0.58 0.00 -0.52 2 6 -0.04 0.00 0.18 -0.07 0.18 0.10 -0.01 0.00 0.08 3 6 -0.04 0.00 0.18 0.07 0.18 -0.10 -0.01 0.00 0.08 4 1 -0.05 -0.02 0.17 0.07 0.22 0.08 -0.10 0.01 0.12 5 1 -0.05 0.02 0.17 -0.07 0.22 -0.08 -0.10 -0.01 0.12 6 6 0.12 0.01 0.02 -0.07 0.08 -0.07 0.12 -0.01 -0.05 7 8 0.29 0.02 -0.18 -0.21 0.05 0.00 -0.18 -0.05 0.25 8 6 0.12 -0.01 0.02 0.07 0.08 0.07 0.12 0.01 -0.05 9 8 0.29 -0.02 -0.18 0.21 0.05 0.00 -0.18 0.05 0.25 10 6 -0.08 0.00 -0.05 0.07 -0.13 -0.08 -0.05 0.00 -0.03 11 6 -0.08 0.00 -0.05 -0.07 -0.13 0.08 -0.05 0.00 -0.03 12 6 -0.15 0.00 0.03 -0.19 -0.14 0.17 -0.06 0.01 -0.01 13 6 -0.25 0.00 0.05 0.00 -0.06 0.06 -0.11 0.00 0.00 14 6 -0.25 0.00 0.05 0.00 -0.06 -0.06 -0.11 0.00 0.00 15 6 -0.15 0.00 0.03 0.19 -0.14 -0.17 -0.06 -0.01 -0.01 16 1 -0.17 -0.01 0.04 -0.16 -0.14 0.17 -0.05 0.01 -0.01 17 1 -0.02 0.00 -0.09 -0.12 -0.16 0.13 -0.04 0.00 -0.04 18 1 -0.28 0.00 0.01 0.13 -0.02 0.22 -0.12 0.00 -0.01 19 1 -0.26 0.01 0.10 0.06 -0.05 -0.07 -0.11 -0.01 0.01 20 1 -0.26 -0.01 0.10 -0.06 -0.05 0.07 -0.11 0.01 0.01 21 1 -0.28 0.00 0.01 -0.13 -0.02 -0.22 -0.12 0.00 -0.01 22 1 -0.17 0.01 0.04 0.16 -0.14 -0.17 -0.05 -0.01 -0.01 23 1 -0.02 0.00 -0.09 0.12 -0.16 -0.13 -0.04 0.00 -0.04 7 8 9 A A A Frequencies -- 223.4506 237.9345 364.2219 Red. masses -- 1.8671 3.7386 3.1224 Frc consts -- 0.0549 0.1247 0.2440 IR Inten -- 0.0025 2.1633 2.9990 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.03 0.00 0.05 -0.05 0.00 -0.02 2 6 0.02 0.02 -0.01 0.03 0.00 0.03 0.09 0.01 -0.14 3 6 -0.02 0.02 0.01 0.03 0.00 0.03 0.09 -0.01 -0.14 4 1 0.02 0.02 -0.02 0.06 -0.01 0.01 0.11 0.00 -0.15 5 1 -0.02 0.02 0.02 0.06 0.01 0.01 0.11 0.00 -0.15 6 6 -0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 7 8 0.00 0.01 -0.04 0.07 0.02 0.06 0.04 0.02 0.05 8 6 0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 9 8 0.00 0.01 0.04 0.07 -0.02 0.06 0.04 -0.02 0.05 10 6 -0.04 -0.05 0.02 -0.22 0.00 0.07 -0.08 0.00 0.13 11 6 0.04 -0.05 -0.02 -0.22 0.00 0.07 -0.08 0.00 0.13 12 6 0.02 -0.02 0.02 -0.07 0.00 -0.09 0.11 0.02 -0.04 13 6 -0.16 0.02 0.06 0.12 0.00 -0.15 -0.14 0.00 0.04 14 6 0.16 0.02 -0.06 0.12 0.00 -0.15 -0.14 0.00 0.04 15 6 -0.02 -0.02 -0.02 -0.07 0.00 -0.09 0.11 -0.02 -0.04 16 1 0.07 -0.01 0.03 -0.11 0.00 -0.11 0.17 0.03 -0.08 17 1 0.09 -0.06 -0.06 -0.40 0.00 0.20 -0.22 0.01 0.22 18 1 -0.41 0.22 -0.10 0.22 0.02 -0.04 -0.32 0.00 -0.15 19 1 -0.32 -0.14 0.30 0.16 -0.01 -0.27 -0.21 0.01 0.25 20 1 0.32 -0.14 -0.30 0.16 0.01 -0.27 -0.21 -0.01 0.25 21 1 0.41 0.22 0.10 0.22 -0.02 -0.04 -0.32 0.00 -0.15 22 1 -0.07 -0.01 -0.03 -0.11 0.00 -0.11 0.17 -0.03 -0.08 23 1 -0.09 -0.06 0.06 -0.40 0.00 0.20 -0.22 -0.01 0.22 10 11 12 A A A Frequencies -- 406.8774 414.3072 527.9628 Red. masses -- 9.8426 5.9024 3.6642 Frc consts -- 0.9600 0.5969 0.6018 IR Inten -- 7.9822 0.1985 0.0283 Atom AN X Y Z X Y Z X Y Z 1 8 -0.21 0.00 -0.24 0.00 0.05 0.00 0.00 0.01 0.00 2 6 -0.18 0.03 -0.09 0.26 -0.02 -0.26 0.02 -0.01 0.01 3 6 -0.18 -0.03 -0.09 -0.26 -0.02 0.26 -0.02 -0.01 -0.01 4 1 -0.24 -0.01 -0.10 0.22 -0.15 -0.34 -0.03 0.02 0.06 5 1 -0.24 0.01 -0.10 -0.22 -0.15 0.34 0.03 0.02 -0.06 6 6 -0.07 0.02 -0.10 -0.13 0.07 0.11 -0.01 0.01 -0.02 7 8 0.26 0.23 0.26 -0.03 0.05 -0.13 -0.01 0.01 0.00 8 6 -0.07 -0.02 -0.10 0.13 0.07 -0.11 0.01 0.01 0.02 9 8 0.26 -0.23 0.26 0.03 0.05 0.13 0.01 0.01 0.00 10 6 0.06 0.00 -0.08 0.07 0.00 -0.10 0.21 -0.13 -0.03 11 6 0.06 0.00 -0.08 -0.07 0.00 0.10 -0.21 -0.13 0.03 12 6 -0.06 0.00 0.05 0.02 -0.02 0.03 0.01 -0.01 -0.14 13 6 0.04 0.00 0.03 0.03 -0.10 0.04 -0.03 0.12 -0.14 14 6 0.04 0.00 0.03 -0.03 -0.10 -0.04 0.03 0.12 0.14 15 6 -0.06 0.00 0.05 -0.02 -0.02 -0.03 -0.01 -0.01 0.14 16 1 -0.12 -0.01 0.10 -0.07 -0.03 -0.01 0.03 -0.03 0.07 17 1 0.18 -0.01 -0.15 -0.14 -0.04 0.18 -0.48 -0.07 0.18 18 1 0.12 -0.01 0.11 0.08 -0.12 0.08 -0.12 0.08 -0.26 19 1 0.08 0.00 -0.08 0.07 -0.06 0.00 -0.09 0.06 -0.06 20 1 0.08 0.00 -0.08 -0.07 -0.06 0.00 0.09 0.06 0.06 21 1 0.12 0.01 0.11 -0.08 -0.12 -0.08 0.12 0.08 0.26 22 1 -0.12 0.01 0.10 0.07 -0.03 0.01 -0.03 -0.03 -0.07 23 1 0.18 0.01 -0.15 0.14 -0.04 -0.18 0.48 -0.07 -0.18 13 14 15 A A A Frequencies -- 559.1768 592.3702 601.3714 Red. masses -- 3.5230 6.2089 4.8692 Frc consts -- 0.6490 1.2837 1.0375 IR Inten -- 0.1521 0.1998 10.0576 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.05 0.00 -0.04 0.00 0.02 0.00 -0.13 0.00 2 6 0.00 -0.06 -0.06 0.05 0.02 -0.04 0.21 0.12 0.04 3 6 0.00 -0.06 0.06 0.05 -0.02 -0.04 -0.21 0.12 -0.04 4 1 -0.04 -0.16 -0.13 0.07 -0.02 -0.09 0.40 0.33 0.13 5 1 0.04 -0.16 0.13 0.07 0.02 -0.09 -0.40 0.33 -0.13 6 6 -0.03 0.04 0.06 0.06 -0.07 -0.05 -0.15 -0.11 -0.10 7 8 -0.04 0.00 -0.06 0.00 -0.09 0.02 0.14 0.06 0.12 8 6 0.03 0.04 -0.06 0.06 0.07 -0.05 0.15 -0.11 0.10 9 8 0.04 0.00 0.06 0.00 0.09 0.02 -0.14 0.06 -0.12 10 6 -0.06 -0.08 0.21 -0.15 -0.03 -0.18 -0.02 -0.04 0.07 11 6 0.06 -0.08 -0.21 -0.15 0.03 -0.18 0.02 -0.04 -0.07 12 6 -0.13 -0.06 -0.02 -0.01 0.33 0.02 -0.05 -0.02 0.01 13 6 -0.01 0.11 -0.08 0.06 0.06 0.20 -0.01 0.02 -0.01 14 6 0.01 0.11 0.08 0.06 -0.06 0.20 0.01 0.02 0.01 15 6 0.13 -0.06 0.02 -0.01 -0.33 0.02 0.05 -0.02 -0.01 16 1 0.00 -0.05 0.07 -0.04 0.32 0.09 0.04 -0.01 0.00 17 1 0.21 0.04 -0.39 -0.04 -0.22 -0.08 0.10 0.00 -0.16 18 1 0.18 0.07 0.09 0.14 -0.12 0.20 0.07 0.01 0.06 19 1 0.06 0.12 -0.27 0.10 -0.04 -0.03 0.03 0.03 -0.10 20 1 -0.06 0.12 0.27 0.10 0.04 -0.03 -0.03 0.03 0.10 21 1 -0.18 0.07 -0.09 0.14 0.12 0.20 -0.07 0.01 -0.06 22 1 0.00 -0.05 -0.07 -0.04 -0.32 0.09 -0.04 -0.01 0.00 23 1 -0.21 0.04 0.39 -0.04 0.22 -0.08 -0.10 0.00 0.16 16 17 18 A A A Frequencies -- 627.5886 708.6847 732.6062 Red. masses -- 9.6947 7.9191 5.8786 Frc consts -- 2.2498 2.3433 1.8590 IR Inten -- 3.0310 26.6657 5.3691 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.00 0.12 0.00 -0.11 0.00 -0.08 0.00 0.19 2 6 0.00 -0.05 -0.06 -0.13 0.35 -0.15 -0.06 0.02 0.07 3 6 0.00 0.05 -0.06 0.13 0.35 0.15 -0.06 -0.02 0.07 4 1 0.25 0.22 0.07 0.01 0.28 -0.26 -0.30 0.01 0.16 5 1 0.25 -0.22 0.07 -0.01 0.28 0.26 -0.30 -0.01 0.16 6 6 -0.03 0.35 0.07 0.09 -0.04 0.28 0.29 0.07 -0.28 7 8 -0.10 0.36 -0.08 0.10 -0.17 0.01 -0.09 0.03 0.05 8 6 -0.03 -0.35 0.07 -0.09 -0.04 -0.28 0.29 -0.07 -0.28 9 8 -0.10 -0.36 -0.08 -0.10 -0.17 -0.01 -0.09 -0.03 0.05 10 6 -0.06 0.00 -0.03 0.05 -0.04 0.01 0.04 -0.01 -0.02 11 6 -0.06 0.00 -0.03 -0.05 -0.04 -0.01 0.04 0.01 -0.02 12 6 0.02 0.13 -0.01 -0.03 0.01 -0.01 0.00 -0.04 0.01 13 6 0.02 0.02 0.07 -0.01 0.00 -0.01 -0.03 0.01 -0.02 14 6 0.02 -0.02 0.07 0.01 0.00 0.01 -0.03 -0.01 -0.02 15 6 0.02 -0.13 -0.01 0.03 0.01 0.01 0.00 0.04 0.01 16 1 0.13 0.14 -0.05 0.16 0.04 -0.08 -0.22 -0.08 0.15 17 1 0.04 -0.07 -0.05 -0.07 -0.01 -0.01 -0.23 -0.01 0.18 18 1 0.00 -0.03 0.03 0.06 -0.01 0.05 0.02 -0.03 0.02 19 1 0.01 -0.05 0.03 0.02 0.00 -0.09 0.01 0.06 -0.06 20 1 0.01 0.05 0.03 -0.02 0.00 0.09 0.01 -0.06 -0.06 21 1 0.00 0.03 0.03 -0.06 -0.01 -0.05 0.02 0.03 0.02 22 1 0.13 -0.14 -0.05 -0.16 0.04 0.08 -0.22 0.08 0.15 23 1 0.04 0.07 -0.05 0.07 -0.01 0.01 -0.23 0.01 0.18 19 20 21 A A A Frequencies -- 744.2879 764.9885 827.1712 Red. masses -- 1.1992 7.0347 1.3151 Frc consts -- 0.3914 2.4255 0.5302 IR Inten -- 54.3718 5.7055 9.2417 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.01 0.01 -0.02 0.12 0.03 -0.18 0.02 -0.02 0.01 3 6 0.01 -0.01 -0.02 -0.12 0.03 0.18 0.02 0.02 0.01 4 1 0.19 -0.01 -0.10 0.30 0.07 -0.23 -0.32 0.08 0.22 5 1 0.19 0.01 -0.10 -0.30 0.07 0.23 -0.32 -0.08 0.22 6 6 -0.03 0.00 0.03 0.36 0.04 -0.26 -0.01 0.00 0.01 7 8 0.00 0.00 -0.01 -0.07 -0.05 0.07 0.00 0.00 0.00 8 6 -0.03 0.00 0.03 -0.36 0.04 0.26 -0.01 0.00 0.01 9 8 0.00 0.00 -0.01 0.07 -0.05 -0.07 0.00 0.00 0.00 10 6 0.05 -0.01 -0.05 0.04 -0.03 0.03 0.01 0.00 0.00 11 6 0.05 0.01 -0.05 -0.04 -0.03 -0.03 0.01 0.00 0.00 12 6 0.00 -0.02 0.00 -0.03 0.03 0.01 -0.01 0.06 0.03 13 6 0.01 0.01 0.02 -0.04 -0.01 0.02 0.05 0.04 -0.06 14 6 0.01 -0.01 0.02 0.04 -0.01 -0.02 0.05 -0.04 -0.06 15 6 0.00 0.02 0.00 0.03 0.03 -0.01 -0.01 -0.06 0.03 16 1 -0.38 -0.09 0.23 0.14 0.05 -0.05 -0.02 0.06 0.08 17 1 -0.37 -0.07 0.30 0.06 0.02 -0.13 -0.01 -0.07 0.07 18 1 -0.04 0.01 -0.03 0.05 0.00 0.12 -0.24 0.28 -0.25 19 1 -0.02 -0.01 0.07 0.01 -0.02 -0.14 -0.15 -0.21 0.21 20 1 -0.02 0.01 0.07 -0.01 -0.02 0.14 -0.15 0.21 0.21 21 1 -0.04 -0.01 -0.03 -0.05 0.00 -0.12 -0.24 -0.28 -0.25 22 1 -0.38 0.09 0.23 -0.14 0.05 0.05 -0.02 -0.06 0.08 23 1 -0.37 0.07 0.30 -0.06 0.02 0.13 -0.01 0.07 0.07 22 23 24 A A A Frequencies -- 838.1938 838.6295 873.7420 Red. masses -- 2.4903 1.6048 1.4843 Frc consts -- 1.0308 0.6650 0.6676 IR Inten -- 0.5352 0.6087 8.0519 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.04 0.00 0.05 0.00 0.06 2 6 0.01 0.00 0.00 -0.04 -0.03 0.03 -0.07 0.02 -0.04 3 6 0.01 0.00 0.00 0.04 -0.03 -0.03 -0.07 -0.02 -0.04 4 1 -0.04 0.03 0.04 0.10 -0.08 -0.07 0.35 -0.10 -0.30 5 1 -0.04 -0.03 0.04 -0.10 -0.08 0.07 0.35 0.10 -0.30 6 6 -0.02 0.00 0.02 -0.04 -0.02 0.00 0.03 -0.01 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 8 6 -0.02 0.00 0.02 0.04 -0.02 0.00 0.03 0.01 -0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 10 6 0.05 -0.01 0.05 0.10 -0.04 -0.01 -0.02 -0.01 0.04 11 6 0.05 0.01 0.05 -0.10 -0.04 0.01 -0.02 0.01 0.04 12 6 0.03 0.09 0.06 -0.02 0.08 0.01 -0.01 0.02 0.04 13 6 -0.10 0.16 -0.12 -0.03 -0.03 0.05 0.02 0.03 -0.05 14 6 -0.10 -0.16 -0.12 0.03 -0.03 -0.05 0.02 -0.03 -0.05 15 6 0.03 -0.09 0.06 0.02 0.08 -0.01 -0.01 -0.02 0.04 16 1 0.01 0.08 0.27 0.50 0.17 -0.26 -0.17 -0.01 0.16 17 1 0.02 -0.04 0.11 0.16 0.01 -0.20 0.28 0.04 -0.19 18 1 0.19 -0.13 0.04 0.07 -0.04 0.15 -0.11 0.18 -0.12 19 1 0.08 0.42 -0.31 0.02 -0.03 -0.10 -0.08 -0.10 0.08 20 1 0.08 -0.42 -0.31 -0.02 -0.03 0.10 -0.08 0.10 0.08 21 1 0.19 0.13 0.04 -0.07 -0.04 -0.15 -0.11 -0.18 -0.12 22 1 0.01 -0.08 0.27 -0.50 0.17 0.26 -0.17 0.01 0.16 23 1 0.02 0.04 0.11 -0.16 0.01 0.20 0.28 -0.04 -0.19 25 26 27 A A A Frequencies -- 893.1484 897.7792 910.5062 Red. masses -- 3.7204 3.8591 2.7022 Frc consts -- 1.7486 1.8326 1.3199 IR Inten -- 2.8162 102.0563 17.1372 Atom AN X Y Z X Y Z X Y Z 1 8 0.20 0.00 0.18 0.00 0.34 0.00 0.00 0.18 0.00 2 6 -0.15 0.01 -0.19 -0.01 0.03 0.02 0.06 0.01 0.02 3 6 -0.15 -0.01 -0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 4 1 -0.54 0.22 0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 5 1 -0.54 -0.22 0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 6 6 -0.02 -0.05 0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 7 8 0.04 -0.05 0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 8 6 -0.02 0.05 0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 9 8 0.04 0.05 0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 10 6 0.02 0.00 -0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 11 6 0.02 0.00 -0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 12 6 0.02 -0.01 -0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 13 6 -0.01 -0.02 0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 14 6 -0.01 0.02 0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 15 6 0.02 0.01 -0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 16 1 0.03 -0.01 -0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 17 1 -0.12 -0.01 0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 18 1 0.05 -0.10 0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 19 1 0.04 0.07 -0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 20 1 0.04 -0.07 -0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 21 1 0.05 0.10 0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 22 1 0.03 0.01 -0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 23 1 -0.12 0.01 0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 28 29 30 A A A Frequencies -- 957.0449 981.1344 985.6642 Red. masses -- 1.4995 1.7819 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9269 8.9322 1.2086 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 2 6 -0.08 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 3 6 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 4 1 0.42 -0.22 -0.38 -0.05 0.04 0.04 0.12 -0.17 -0.17 5 1 -0.42 -0.22 0.38 0.05 0.04 -0.04 0.12 0.17 -0.17 6 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 7 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 9 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.01 0.03 0.01 0.04 0.04 -0.13 0.01 0.04 -0.05 11 6 0.01 0.03 -0.01 -0.04 0.04 0.13 0.01 -0.04 -0.05 12 6 0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 0.06 13 6 0.04 0.02 0.02 0.01 0.03 -0.07 0.01 0.05 -0.01 14 6 -0.04 0.02 -0.02 -0.01 0.03 0.07 0.01 -0.05 -0.01 15 6 -0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 0.06 16 1 0.05 -0.06 -0.15 -0.02 -0.09 -0.05 0.52 0.06 -0.10 17 1 -0.12 0.11 0.03 0.54 0.12 -0.34 -0.23 -0.11 0.16 18 1 -0.04 0.10 -0.03 -0.04 0.07 -0.12 -0.01 0.18 0.03 19 1 0.01 0.11 0.18 -0.03 0.04 0.05 -0.02 0.00 0.02 20 1 -0.01 0.11 -0.18 0.03 0.04 -0.05 -0.02 0.00 0.02 21 1 0.04 0.10 0.03 0.04 0.07 0.12 -0.01 -0.18 0.03 22 1 -0.05 -0.06 0.15 0.02 -0.09 0.05 0.52 -0.06 -0.10 23 1 0.12 0.11 -0.03 -0.54 0.12 0.34 -0.23 0.11 0.16 31 32 33 A A A Frequencies -- 1023.5684 1026.6472 1054.1567 Red. masses -- 1.6776 2.5312 1.8296 Frc consts -- 1.0356 1.5719 1.1979 IR Inten -- 3.3611 5.1302 5.8464 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.03 -0.01 0.00 -0.02 -0.02 0.01 0.02 0.00 -0.03 3 6 -0.03 -0.01 0.00 -0.02 0.02 0.01 -0.02 0.00 0.03 4 1 -0.08 0.06 0.10 0.05 -0.17 -0.14 -0.20 0.03 0.07 5 1 0.08 0.06 -0.10 0.05 0.17 -0.14 0.20 0.03 -0.07 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 7 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.08 0.06 -0.04 0.11 -0.09 0.05 0.02 -0.01 0.05 11 6 0.08 0.06 0.04 0.11 0.09 0.05 -0.02 -0.01 -0.05 12 6 -0.04 -0.08 0.04 -0.06 0.12 0.03 -0.08 0.02 0.06 13 6 -0.05 0.03 -0.07 -0.03 -0.14 -0.06 0.15 -0.01 -0.01 14 6 0.05 0.03 0.07 -0.03 0.14 -0.06 -0.15 -0.01 0.01 15 6 0.04 -0.08 -0.04 -0.06 -0.12 0.03 0.08 0.02 -0.06 16 1 0.47 0.01 -0.29 -0.03 0.17 -0.33 0.21 0.07 -0.11 17 1 -0.19 -0.03 0.29 -0.08 0.04 0.24 -0.05 0.00 -0.03 18 1 0.04 0.03 0.03 0.00 -0.14 -0.02 -0.22 0.06 -0.36 19 1 -0.03 0.02 -0.14 -0.04 -0.31 -0.25 -0.04 -0.12 0.39 20 1 0.03 0.02 0.14 -0.04 0.31 -0.25 0.04 -0.12 -0.39 21 1 -0.04 0.03 -0.03 0.00 0.14 -0.02 0.22 0.06 0.36 22 1 -0.47 0.01 0.29 -0.03 -0.17 -0.33 -0.21 0.07 0.11 23 1 0.19 -0.03 -0.29 -0.08 -0.04 0.24 0.05 0.00 0.03 34 35 36 A A A Frequencies -- 1068.8488 1074.9296 1114.3610 Red. masses -- 1.2654 2.3387 1.7269 Frc consts -- 0.8517 1.5921 1.2635 IR Inten -- 9.0258 17.8988 0.9169 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 -0.02 0.08 -0.02 0.07 -0.06 0.13 0.00 0.00 0.00 3 6 -0.02 -0.08 -0.02 -0.07 -0.06 -0.13 0.00 0.00 0.00 4 1 0.29 0.56 0.23 0.60 0.20 0.14 0.01 0.02 0.01 5 1 0.29 -0.56 0.23 -0.60 0.20 -0.14 0.01 -0.02 0.01 6 6 0.03 0.01 0.01 0.10 0.08 0.13 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 8 6 0.03 -0.01 0.01 -0.10 0.08 -0.13 0.00 0.00 0.00 9 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.01 0.00 0.02 0.05 -0.10 0.03 11 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.05 0.10 0.03 12 6 -0.01 0.00 0.03 -0.01 0.00 0.01 -0.05 0.01 -0.06 13 6 -0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 0.11 0.05 14 6 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.02 -0.11 0.05 15 6 -0.01 0.00 0.03 0.01 0.00 -0.01 -0.05 -0.01 -0.06 16 1 0.13 0.02 -0.03 0.03 0.01 0.02 -0.08 0.04 -0.35 17 1 -0.04 0.02 0.03 -0.01 0.02 -0.04 -0.14 0.44 -0.07 18 1 0.01 0.06 0.03 -0.05 0.02 -0.07 0.01 0.27 0.11 19 1 -0.02 -0.09 -0.06 -0.01 -0.04 0.08 0.01 0.15 0.12 20 1 -0.02 0.09 -0.06 0.01 -0.04 -0.08 0.01 -0.15 0.12 21 1 0.01 -0.06 0.03 0.05 0.02 0.07 0.01 -0.27 0.11 22 1 0.13 -0.02 -0.03 -0.03 0.01 -0.02 -0.08 -0.04 -0.35 23 1 -0.04 -0.02 0.03 0.01 0.02 0.04 -0.14 -0.44 -0.07 37 38 39 A A A Frequencies -- 1181.4589 1186.6371 1233.3363 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6782 2.1346 7.9135 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 4 1 0.02 0.02 0.01 -0.07 -0.06 -0.02 -0.07 -0.04 -0.02 5 1 -0.02 0.02 -0.01 -0.07 0.06 -0.02 -0.07 0.04 -0.02 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 0.02 0.01 11 6 0.02 -0.03 0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 12 6 -0.05 0.03 -0.05 0.02 0.00 0.01 0.04 -0.01 -0.02 13 6 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 14 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 15 6 0.05 0.03 0.05 0.02 0.00 0.01 0.04 0.01 -0.02 16 1 -0.28 0.05 -0.47 0.16 -0.02 0.36 -0.12 -0.03 -0.05 17 1 0.17 -0.35 0.15 -0.18 0.40 -0.16 0.08 -0.19 0.07 18 1 0.00 0.11 0.04 0.02 0.00 0.04 0.11 0.43 0.36 19 1 0.01 0.05 0.04 -0.05 -0.27 -0.19 -0.06 -0.22 -0.21 20 1 -0.01 0.05 -0.04 -0.05 0.27 -0.19 -0.06 0.22 -0.21 21 1 0.00 0.11 -0.04 0.02 0.00 0.04 0.11 -0.43 0.36 22 1 0.28 0.05 0.47 0.16 0.02 0.36 -0.12 0.03 -0.05 23 1 -0.17 -0.35 -0.15 -0.18 -0.40 -0.16 0.08 0.19 0.07 40 41 42 A A A Frequencies -- 1267.6157 1288.9922 1317.1492 Red. masses -- 7.3463 1.0896 2.0472 Frc consts -- 6.9550 1.0667 2.0926 IR Inten -- 296.3162 1.8951 7.0173 Atom AN X Y Z X Y Z X Y Z 1 8 -0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 -0.02 2 6 -0.13 -0.08 -0.10 0.00 0.00 -0.01 0.01 0.03 -0.02 3 6 -0.13 0.08 -0.10 0.00 0.00 0.01 0.01 -0.03 -0.02 4 1 -0.15 -0.21 -0.21 0.01 0.03 0.02 -0.12 -0.08 -0.06 5 1 -0.15 0.21 -0.21 -0.01 0.03 -0.02 -0.12 0.08 -0.06 6 6 0.29 0.17 0.28 0.00 0.00 0.00 0.02 0.02 0.04 7 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 8 6 0.29 -0.17 0.28 0.00 0.00 0.00 0.02 -0.02 0.04 9 8 -0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.03 0.02 0.01 0.00 0.00 0.01 -0.05 -0.06 -0.05 11 6 0.03 -0.02 0.01 0.00 0.00 -0.01 -0.05 0.06 -0.05 12 6 -0.04 0.01 -0.04 -0.02 0.00 0.01 0.05 0.02 0.10 13 6 0.02 0.03 0.02 -0.05 0.00 0.01 -0.01 -0.12 -0.08 14 6 0.02 -0.03 0.02 0.05 0.00 -0.01 -0.01 0.12 -0.08 15 6 -0.04 -0.01 -0.04 0.02 0.00 -0.01 0.05 -0.02 0.10 16 1 0.10 0.02 0.08 0.00 0.01 -0.03 -0.04 0.01 0.01 17 1 -0.03 0.03 0.02 0.02 -0.03 0.00 -0.09 0.14 -0.09 18 1 -0.02 -0.27 -0.16 -0.04 -0.48 -0.21 0.05 0.28 0.19 19 1 -0.01 -0.04 0.03 0.07 0.43 0.15 0.08 0.42 0.30 20 1 -0.01 0.04 0.03 -0.07 0.43 -0.15 0.08 -0.42 0.30 21 1 -0.02 0.27 -0.16 0.04 -0.48 0.21 0.05 -0.28 0.19 22 1 0.10 -0.02 0.08 0.00 0.01 0.03 -0.04 -0.01 0.01 23 1 -0.03 -0.03 0.02 -0.02 -0.03 0.00 -0.09 -0.14 -0.09 43 44 45 A A A Frequencies -- 1342.3300 1369.9582 1405.9496 Red. masses -- 1.7266 1.3203 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3365 1.0245 2.1887 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.23 0.58 0.26 0.00 -0.01 0.00 -0.02 0.00 0.01 5 1 -0.23 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 -0.01 6 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.06 0.00 11 6 0.01 0.00 0.00 0.02 -0.03 0.02 0.01 -0.06 0.00 12 6 0.01 0.00 0.00 0.02 -0.01 0.03 0.04 0.04 0.09 13 6 0.00 0.00 0.00 0.01 0.08 0.06 -0.03 -0.05 -0.09 14 6 0.00 0.00 0.00 -0.01 0.08 -0.06 0.03 -0.05 0.09 15 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.04 0.04 -0.09 16 1 0.00 0.00 0.02 -0.16 -0.01 -0.29 -0.20 0.05 -0.30 17 1 -0.02 0.03 0.00 -0.11 0.24 -0.09 -0.20 0.38 -0.15 18 1 0.01 0.03 0.02 -0.04 -0.30 -0.18 0.05 0.19 0.11 19 1 -0.01 -0.04 -0.01 -0.06 -0.34 -0.23 0.01 0.24 0.14 20 1 0.01 -0.04 0.01 0.06 -0.34 0.23 -0.01 0.24 -0.14 21 1 -0.01 0.03 -0.02 0.04 -0.30 0.18 -0.05 0.19 -0.11 22 1 0.00 0.00 -0.02 0.16 -0.01 0.29 0.20 0.05 0.30 23 1 0.02 0.03 0.00 0.11 0.24 0.09 0.20 0.38 0.15 46 47 48 A A A Frequencies -- 1430.2738 1479.2772 1523.9909 Red. masses -- 2.9880 1.9504 1.1303 Frc consts -- 3.6014 2.5147 1.5467 IR Inten -- 19.7236 3.0454 8.9361 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 3 6 0.05 -0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 4 1 -0.32 -0.17 -0.22 0.07 0.03 0.06 0.00 0.00 0.00 5 1 -0.32 0.17 -0.22 0.07 -0.03 0.06 0.00 0.00 0.00 6 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.07 -0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 11 6 -0.03 0.07 -0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 12 6 0.01 -0.06 0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 13 6 0.01 0.07 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 14 6 0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 15 6 0.01 0.06 0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 16 1 -0.03 -0.03 -0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 17 1 0.07 -0.10 0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 18 1 -0.02 -0.23 -0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 19 1 -0.06 -0.20 -0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 20 1 -0.06 0.20 -0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 21 1 -0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 22 1 -0.03 0.03 -0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 23 1 0.07 0.10 0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 49 50 51 A A A Frequencies -- 1535.6942 1557.5814 1589.3883 Red. masses -- 1.8622 1.6765 3.1806 Frc consts -- 2.5876 2.3964 4.7338 IR Inten -- 8.6058 0.7821 10.4985 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.08 0.01 0.00 0.07 0.01 -0.01 0.00 0.00 3 6 0.00 -0.08 0.01 0.00 -0.07 0.01 0.01 0.00 0.00 4 1 -0.04 -0.03 -0.08 -0.02 -0.02 -0.06 0.02 0.01 0.00 5 1 -0.04 0.03 -0.08 -0.02 0.02 -0.06 -0.02 0.01 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.04 0.15 0.03 0.04 0.13 0.03 0.14 0.11 0.14 11 6 0.04 -0.15 0.03 0.04 -0.13 0.03 -0.14 0.11 -0.14 12 6 -0.02 0.05 -0.02 -0.03 0.05 -0.03 0.13 -0.07 0.15 13 6 0.01 -0.05 0.04 -0.01 0.00 -0.05 -0.02 0.00 -0.02 14 6 0.01 0.05 0.04 -0.01 0.00 -0.05 0.02 0.00 0.02 15 6 -0.02 -0.05 -0.02 -0.03 -0.05 -0.03 -0.13 -0.07 -0.15 16 1 -0.06 0.05 -0.02 -0.04 0.06 -0.02 -0.13 -0.09 -0.23 17 1 -0.12 0.15 -0.08 -0.10 0.13 -0.06 0.09 -0.42 0.04 18 1 -0.31 0.26 -0.18 0.32 -0.15 0.25 -0.15 0.10 -0.11 19 1 0.23 0.24 -0.31 -0.21 -0.13 0.42 0.09 0.04 -0.28 20 1 0.23 -0.24 -0.31 -0.21 0.13 0.42 -0.09 0.04 0.28 21 1 -0.31 -0.26 -0.18 0.32 0.15 0.25 0.15 0.10 0.11 22 1 -0.06 -0.05 -0.02 -0.04 -0.06 -0.02 0.13 -0.09 0.23 23 1 -0.12 -0.15 -0.08 -0.10 -0.13 -0.06 -0.09 -0.42 -0.04 52 53 54 A A A Frequencies -- 1846.9013 1905.2525 3035.2695 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5487 26.7969 5.8340 IR Inten -- 555.1345 253.6509 11.6348 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 2 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 3 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 4 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 5 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 6 6 -0.23 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 7 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 8 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 9 8 -0.13 -0.34 -0.09 -0.12 -0.32 -0.08 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 15 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 17 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.02 -0.01 -0.02 -0.01 0.48 0.22 -0.45 19 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 -0.11 0.04 -0.02 20 1 0.01 0.02 -0.03 -0.01 0.03 -0.02 0.11 0.04 0.02 21 1 -0.02 0.00 -0.02 -0.01 0.02 -0.01 -0.48 0.22 0.45 22 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 23 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4291 3102.2419 3115.5168 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1823 6.2505 IR Inten -- 28.7444 3.3898 9.6815 Atom AN X Y Z X Y Z X Y Z 1 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.02 -0.04 -0.06 0.02 -0.01 0.06 -0.02 0.01 14 6 0.03 -0.02 -0.04 0.06 0.02 0.01 0.06 0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.47 -0.21 0.44 0.06 0.04 -0.07 -0.11 -0.06 0.12 19 1 0.17 -0.06 0.04 0.62 -0.25 0.21 -0.60 0.25 -0.21 20 1 0.17 0.06 0.04 -0.62 -0.25 -0.21 -0.60 -0.25 -0.21 21 1 -0.47 0.21 0.44 -0.06 0.04 0.07 -0.11 0.06 0.12 22 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7163 3184.7959 3195.2582 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5729 IR Inten -- 1.0196 7.2280 15.7541 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 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 -0.03 0.04 0.02 -0.02 0.03 -0.01 0.01 -0.02 11 6 -0.03 -0.03 -0.04 0.02 0.02 0.03 0.01 0.01 0.02 12 6 0.00 0.02 0.00 0.00 -0.04 0.00 -0.01 0.06 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 0.02 0.00 0.00 0.04 0.00 0.01 0.06 0.00 16 1 0.03 -0.29 -0.03 -0.06 0.50 0.05 0.08 -0.63 -0.06 17 1 0.32 0.32 0.46 -0.24 -0.24 -0.35 -0.15 -0.14 -0.21 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.01 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 20 1 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.03 -0.29 0.03 -0.06 -0.50 0.05 -0.08 -0.63 0.06 23 1 -0.32 0.32 -0.46 -0.24 0.24 -0.35 0.15 -0.14 0.21 61 62 63 A A A Frequencies -- 3201.7729 3266.1792 3279.3029 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8491 6.9618 IR Inten -- 13.3750 1.4663 0.0036 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.20 -0.42 0.53 0.20 -0.42 0.53 5 1 0.00 0.00 0.00 -0.20 -0.42 -0.53 0.20 0.42 0.53 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.04 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 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.48 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 -0.48 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 23 1 0.25 -0.25 0.36 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 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: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.136072104.247622731.84439 X 1.00000 0.00000 -0.00014 Y 0.00000 1.00000 0.00000 Z 0.00014 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19588 0.85767 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.0 (Joules/Mol) 113.76649 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.52 156.96 195.25 232.51 261.30 (Kelvin) 321.50 342.33 524.03 585.41 596.09 759.62 804.53 852.29 865.24 902.96 1019.64 1054.06 1070.86 1100.65 1190.11 1205.97 1206.60 1257.12 1285.04 1291.70 1310.01 1376.97 1411.63 1418.15 1472.68 1477.11 1516.69 1537.83 1546.58 1603.31 1699.85 1707.30 1774.49 1823.81 1854.57 1895.08 1931.31 1971.06 2022.85 2057.84 2128.35 2192.68 2209.52 2241.01 2286.77 2657.28 2741.23 4367.07 4391.76 4463.43 4482.53 4566.26 4582.21 4597.26 4606.63 4699.30 4718.18 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.094 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192135D-66 -66.716394 -153.620175 Total V=0 0.473064D+17 16.674920 38.395423 Vib (Bot) 0.195121D-80 -80.709697 -185.840945 Vib (Bot) 1 0.388574D+01 0.589474 1.357314 Vib (Bot) 2 0.187781D+01 0.273652 0.630107 Vib (Bot) 3 0.150008D+01 0.176115 0.405519 Vib (Bot) 4 0.125039D+01 0.097045 0.223454 Vib (Bot) 5 0.110532D+01 0.043488 0.100134 Vib (Bot) 6 0.883935D+00 -0.053580 -0.123372 Vib (Bot) 7 0.824869D+00 -0.083615 -0.192531 Vib (Bot) 8 0.501819D+00 -0.299453 -0.689516 Vib (Bot) 9 0.435843D+00 -0.360670 -0.830473 Vib (Bot) 10 0.425651D+00 -0.370946 -0.854135 Vib (Bot) 11 0.303492D+00 -0.517853 -1.192401 Vib (Bot) 12 0.278171D+00 -0.555687 -1.279518 Vib (Bot) 13 0.254048D+00 -0.595085 -1.370233 Vib (Bot) 14 0.247948D+00 -0.605639 -1.394534 Vib (V=0) 0.480416D+03 2.681618 6.174653 Vib (V=0) 1 0.441778D+01 0.645204 1.485637 Vib (V=0) 2 0.244324D+01 0.387966 0.893324 Vib (V=0) 3 0.208122D+01 0.318317 0.732952 Vib (V=0) 4 0.184665D+01 0.266385 0.613374 Vib (V=0) 5 0.171315D+01 0.233795 0.538333 Vib (V=0) 6 0.151555D+01 0.180570 0.415778 Vib (V=0) 7 0.146458D+01 0.165712 0.381566 Vib (V=0) 8 0.120839D+01 0.082209 0.189292 Vib (V=0) 9 0.116329D+01 0.065690 0.151256 Vib (V=0) 10 0.115664D+01 0.063199 0.145521 Vib (V=0) 11 0.108490D+01 0.035389 0.081487 Vib (V=0) 12 0.107217D+01 0.030264 0.069685 Vib (V=0) 13 0.106084D+01 0.025649 0.059060 Vib (V=0) 14 0.105810D+01 0.024528 0.056477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105436D+07 6.022987 13.868440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005627 0.000000005 0.000005999 2 6 -0.000001359 -0.000001746 -0.000000110 3 6 -0.000001348 0.000001746 -0.000000093 4 1 -0.000003393 0.000000160 0.000000615 5 1 -0.000003393 -0.000000161 0.000000614 6 6 0.000002428 0.000001195 0.000002442 7 8 -0.000000636 -0.000000572 0.000001780 8 6 0.000002436 -0.000001201 0.000002439 9 8 -0.000000633 0.000000573 0.000001777 10 6 0.000000454 0.000000586 -0.000002219 11 6 0.000000450 -0.000000581 -0.000002202 12 6 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-0.00000065,-0.00000003,-0.00000006,-0.00000178,-0.00000155,0.00000123 ,-0.00000179,0.00000155,0.00000123,-0.00000064,0.00000004,-0.00000008, -0.00000022,-0.00000028,0.00000078,0.00000153,-0.00000005,0.00000269,- 0.00000246,0.00000003,0.00000167,-0.00000173,0.00000067,-0.00000078,-0 .00000173,-0.00000067,-0.00000080,-0.00000246,-0.00000002,0.00000167,- 0.00000022,0.00000028,0.00000078,0.00000154,0.00000005,0.00000269\\\@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 2 hours 2 minutes 50.4 seconds. File lengths (MBytes): RWF= 143 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 16 21:16:52 2010. 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=4,29=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=-5,116=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=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 O,0,-2.0514666707,-0.0000100935,0.3209660162 C,0,-0.3713690836,-0.6989438849,-1.1357404069 C,0,-0.3713726162,0.6989562274,-1.1357288405 H,0,-0.0525662797,-1.3396723436,-1.9447474933 H,0,-0.0525729776,1.3396997123,-1.9447252728 C,0,-1.4788052069,1.138588041,-0.258797401 O,0,-1.8796898047,2.2426733161,-0.002995991 C,0,-1.4787994884,-1.1385957541,-0.2588162492 O,0,-1.879678568,-2.2426872652,-0.0030330951 C,0,2.3573373451,-0.7017139758,-0.617180125 C,0,2.3573334695,0.7017321553,-0.6171683295 C,0,1.4043352656,1.3672617513,0.1476029064 C,0,0.9766310275,0.7791789294,1.4761470307 C,0,0.9766350215,-0.7792037339,1.4761337875 C,0,1.4043427394,-1.3672616941,0.1475797884 H,0,1.2823938747,2.4423554524,0.0386319245 H,0,2.9244942328,1.2397878662,-1.3734189436 H,0,1.6966239298,1.1405381632,2.2221240362 H,0,0.0090332887,1.1832215431,1.7864647765 H,0,0.0090392312,-1.1832566307,1.7864441769 H,0,1.6966294378,-1.1405719376,2.2221049847 H,0,1.2824072336,-2.4423542209,0.0385906092 H,0,2.9245011585,-1.2397538297,-1.3734397391 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4002 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4002 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.3979 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.2906 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0801 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4794 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.2906 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.2021 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2021 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4034 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3914 calculate D2E/DX2 analytically ! ! R14 R(10,23) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3914 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5145 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5584 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.0979 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.0935 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5145 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0935 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 108.816 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 126.385 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 107.2878 calculate D2E/DX2 analytically ! ! A4 A(3,2,15) 106.9637 calculate D2E/DX2 analytically ! ! A5 A(4,2,8) 119.2499 calculate D2E/DX2 analytically ! ! A6 A(4,2,15) 91.0168 calculate D2E/DX2 analytically ! ! A7 A(8,2,15) 99.2939 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 126.385 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 107.2878 calculate D2E/DX2 analytically ! ! A10 A(2,3,12) 106.9637 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 119.2499 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 91.0168 calculate D2E/DX2 analytically ! ! A13 A(6,3,12) 99.2939 calculate D2E/DX2 analytically ! ! A14 A(1,6,3) 108.0559 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 121.4905 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 130.4422 calculate D2E/DX2 analytically ! ! A17 A(1,8,2) 108.0559 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 121.4905 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 130.4422 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 118.5758 calculate D2E/DX2 analytically ! ! A21 A(11,10,23) 119.6477 calculate D2E/DX2 analytically ! ! A22 A(15,10,23) 120.1774 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 118.5758 calculate D2E/DX2 analytically ! ! A24 A(10,11,17) 119.6477 calculate D2E/DX2 analytically ! ! A25 A(12,11,17) 120.1774 calculate D2E/DX2 analytically ! ! A26 A(3,12,11) 94.7878 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 99.1635 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 98.3589 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 119.3299 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 119.6434 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 116.1111 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 112.8479 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 106.4402 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 110.8143 calculate D2E/DX2 analytically ! ! A35 A(14,13,18) 109.2161 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 111.6843 calculate D2E/DX2 analytically ! ! A37 A(18,13,19) 105.4168 calculate D2E/DX2 analytically ! ! A38 A(13,14,15) 112.8479 calculate D2E/DX2 analytically ! ! A39 A(13,14,20) 111.6843 calculate D2E/DX2 analytically ! ! A40 A(13,14,21) 109.2161 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 110.8143 calculate D2E/DX2 analytically ! ! A42 A(15,14,21) 106.4402 calculate D2E/DX2 analytically ! ! A43 A(20,14,21) 105.4168 calculate D2E/DX2 analytically ! ! A44 A(2,15,10) 94.7878 calculate D2E/DX2 analytically ! ! A45 A(2,15,14) 99.1634 calculate D2E/DX2 analytically ! ! A46 A(2,15,22) 98.3589 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 119.3299 calculate D2E/DX2 analytically ! ! A48 A(10,15,22) 119.6434 calculate D2E/DX2 analytically ! ! A49 A(14,15,22) 116.1111 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -7.0092 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) 174.0953 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) 7.0092 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) -174.0953 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) 149.882 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,12) -104.3483 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,5) -149.882 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,12) 105.7697 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,5) 104.3483 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,6) -105.7697 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,1) -4.2657 calculate D2E/DX2 analytically ! ! D15 D(3,2,8,9) 176.9719 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,1) -156.6853 calculate D2E/DX2 analytically ! ! D17 D(4,2,8,9) 24.5523 calculate D2E/DX2 analytically ! ! D18 D(15,2,8,1) 106.8693 calculate D2E/DX2 analytically ! ! D19 D(15,2,8,9) -71.8931 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,10) -58.1714 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,14) 62.587 calculate D2E/DX2 analytically ! ! D22 D(3,2,15,22) -179.0999 calculate D2E/DX2 analytically ! ! D23 D(4,2,15,10) 70.5625 calculate D2E/DX2 analytically ! ! D24 D(4,2,15,14) -168.6792 calculate D2E/DX2 analytically ! ! D25 D(4,2,15,22) -50.366 calculate D2E/DX2 analytically ! ! D26 D(8,2,15,10) -169.563 calculate D2E/DX2 analytically ! ! D27 D(8,2,15,14) -48.8047 calculate D2E/DX2 analytically ! ! D28 D(8,2,15,22) 69.5085 calculate D2E/DX2 analytically ! ! D29 D(2,3,6,1) 4.2657 calculate D2E/DX2 analytically ! ! D30 D(2,3,6,7) -176.9719 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,1) 156.6853 calculate D2E/DX2 analytically ! ! D32 D(5,3,6,7) -24.5523 calculate D2E/DX2 analytically ! ! D33 D(12,3,6,1) -106.8693 calculate D2E/DX2 analytically ! ! D34 D(12,3,6,7) 71.8931 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,11) 58.1714 calculate D2E/DX2 analytically ! ! D36 D(2,3,12,13) -62.5869 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,16) 179.0999 calculate D2E/DX2 analytically ! ! D38 D(5,3,12,11) -70.5625 calculate D2E/DX2 analytically ! ! D39 D(5,3,12,13) 168.6792 calculate D2E/DX2 analytically ! ! D40 D(5,3,12,16) 50.366 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,11) 169.563 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,13) 48.8047 calculate D2E/DX2 analytically ! ! D43 D(6,3,12,16) -69.5085 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) -165.615 calculate D2E/DX2 analytically ! ! D46 D(23,10,11,12) 165.615 calculate D2E/DX2 analytically ! ! D47 D(23,10,11,17) 0.0 calculate D2E/DX2 analytically ! ! D48 D(11,10,15,2) 67.7269 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,14) -35.5918 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,22) 170.1727 calculate D2E/DX2 analytically ! ! D51 D(23,10,15,2) -97.8098 calculate D2E/DX2 analytically ! ! D52 D(23,10,15,14) 158.8716 calculate D2E/DX2 analytically ! ! D53 D(23,10,15,22) 4.6361 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,3) -67.7269 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 35.5918 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,16) -170.1727 calculate D2E/DX2 analytically ! ! D57 D(17,11,12,3) 97.8097 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,13) -158.8716 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,16) -4.6361 calculate D2E/DX2 analytically ! ! D60 D(3,12,13,14) 67.1284 calculate D2E/DX2 analytically ! ! D61 D(3,12,13,18) -173.0892 calculate D2E/DX2 analytically ! ! D62 D(3,12,13,19) -58.9662 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,14) -33.6849 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,18) 86.0975 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,19) -159.7795 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,14) 171.1952 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,18) -69.0223 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,19) 45.1006 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,20) -125.6265 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,21) 118.1702 calculate D2E/DX2 analytically ! ! D72 D(18,13,14,15) -118.1701 calculate D2E/DX2 analytically ! ! D73 D(18,13,14,20) 116.2034 calculate D2E/DX2 analytically ! ! D74 D(18,13,14,21) 0.0 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) 125.6265 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,20) 0.0 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,21) -116.2033 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,2) -67.1284 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) 33.6849 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,22) -171.1952 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,2) 58.9662 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,10) 159.7795 calculate D2E/DX2 analytically ! ! D83 D(20,14,15,22) -45.1007 calculate D2E/DX2 analytically ! ! D84 D(21,14,15,2) 173.0891 calculate D2E/DX2 analytically ! ! D85 D(21,14,15,10) -86.0976 calculate D2E/DX2 analytically ! ! D86 D(21,14,15,22) 69.0223 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 8 0 -2.051467 -0.000010 0.320966 2 6 0 -0.371369 -0.698944 -1.135740 3 6 0 -0.371373 0.698956 -1.135729 4 1 0 -0.052566 -1.339672 -1.944747 5 1 0 -0.052573 1.339700 -1.944725 6 6 0 -1.478805 1.138588 -0.258797 7 8 0 -1.879690 2.242673 -0.002996 8 6 0 -1.478799 -1.138596 -0.258816 9 8 0 -1.879679 -2.242687 -0.003033 10 6 0 2.357337 -0.701714 -0.617180 11 6 0 2.357333 0.701732 -0.617168 12 6 0 1.404335 1.367262 0.147603 13 6 0 0.976631 0.779179 1.476147 14 6 0 0.976635 -0.779204 1.476134 15 6 0 1.404343 -1.367262 0.147580 16 1 0 1.282394 2.442355 0.038632 17 1 0 2.924494 1.239788 -1.373419 18 1 0 1.696624 1.140538 2.222124 19 1 0 0.009033 1.183222 1.786465 20 1 0 0.009039 -1.183257 1.786444 21 1 0 1.696629 -1.140572 2.222105 22 1 0 1.282407 -2.442354 0.038591 23 1 0 2.924501 -1.239754 -1.373440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.330929 0.000000 3 C 2.330929 1.397900 0.000000 4 H 3.305111 1.080121 2.216338 0.000000 5 H 3.305110 2.216338 1.080121 2.679372 0.000000 6 C 1.400169 2.317751 1.479423 3.319391 2.217417 7 O 2.272463 3.494460 2.437451 4.465644 2.814965 8 C 1.400169 1.479423 2.317750 2.217417 3.319391 9 O 2.272463 2.437451 3.494460 2.814965 4.465644 10 C 4.561804 2.777544 3.110728 2.824369 3.425991 11 C 4.561804 3.110728 2.777544 3.425991 2.824369 12 C 3.720491 3.011528 2.290570 3.718600 2.549741 13 C 3.333310 3.289971 2.940314 4.153468 3.616049 14 C 3.333310 2.940314 3.289971 3.616049 4.153468 15 C 3.720492 2.290570 3.011528 2.549741 3.718600 16 H 4.142401 3.739230 2.674604 4.474332 2.632811 17 H 5.400762 3.831173 3.348393 3.980317 3.033035 18 H 4.354703 4.351499 3.968221 5.154991 4.523493 19 H 2.791663 3.496646 2.986375 4.504524 3.734978 20 H 2.791663 2.986374 3.496646 3.734977 4.504523 21 H 4.354703 3.968221 4.351499 4.523493 5.154991 22 H 4.142402 2.674604 3.739231 2.632811 4.474332 23 H 5.400762 3.348393 3.831173 3.033036 3.980316 6 7 8 9 10 6 C 0.000000 7 O 1.202143 0.000000 8 C 2.277184 3.414548 0.000000 9 O 3.414548 4.485361 1.202143 0.000000 10 C 4.269794 5.196060 3.877530 4.550174 0.000000 11 C 3.877529 4.550173 4.269794 5.196060 1.403446 12 C 2.920608 3.402036 3.841479 4.882537 2.402866 13 C 3.027932 3.533872 3.566104 4.413406 2.912286 14 C 3.566104 4.413407 3.027932 3.533871 2.508846 15 C 3.841480 4.882538 2.920609 3.402036 1.391406 16 H 3.067979 3.168656 4.531653 5.652439 3.386852 17 H 4.543310 5.095490 5.127187 6.089800 2.159397 18 H 4.029681 4.353835 4.629560 5.402544 3.448490 19 H 2.529576 2.809250 3.433316 4.301905 3.852924 20 H 3.433316 4.301905 2.529575 2.809248 3.394672 21 H 4.629561 5.402544 4.029680 4.353835 2.947994 22 H 4.531653 5.652439 3.067980 3.168657 2.148334 23 H 5.127187 6.089800 4.543311 5.095491 1.087700 11 12 13 14 15 11 C 0.000000 12 C 1.391406 0.000000 13 C 2.508846 1.514530 0.000000 14 C 2.912287 2.560319 1.558383 0.000000 15 C 2.402866 2.734523 2.560319 1.514530 0.000000 16 H 2.148334 1.087461 2.219481 3.540952 3.813125 17 H 1.087700 2.154215 3.482292 3.998804 3.379498 18 H 2.947994 2.107243 1.097931 2.181810 3.267755 19 H 3.394672 2.160233 1.093523 2.209903 3.337334 20 H 3.852924 3.337334 2.209903 1.093523 2.160233 21 H 3.448491 3.267755 2.181810 1.097931 2.107243 22 H 3.386852 3.813125 3.540952 2.219481 1.087461 23 H 2.159397 3.379498 3.998804 3.482292 2.154215 16 17 18 19 20 16 H 0.000000 17 H 2.477206 0.000000 18 H 2.575646 3.800716 0.000000 19 H 2.502356 4.299765 1.743440 0.000000 20 H 4.221533 4.935155 2.904786 2.366478 0.000000 21 H 4.216220 4.483476 2.281110 2.904786 1.743440 22 H 4.884710 4.271814 4.216220 4.221533 2.502356 23 H 4.271814 2.479542 4.483475 4.935155 4.299765 21 22 23 21 H 0.000000 22 H 2.575646 0.000000 23 H 3.800717 2.477206 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 2.035976 0.000000 0.407749 2 6 0 0.413862 0.698950 -1.113252 3 6 0 0.413862 -0.698950 -1.113251 4 1 0 0.126796 1.339686 -1.934051 5 1 0 0.126796 -1.339686 -1.934051 6 6 0 1.486316 -1.138592 -0.193877 7 8 0 1.876936 -2.242680 0.077327 8 6 0 1.486316 1.138592 -0.193877 9 8 0 1.876936 2.242680 0.077327 10 6 0 -2.332963 0.701723 -0.701310 11 6 0 -2.332963 -0.701724 -0.701310 12 6 0 -1.410460 -1.367262 0.099975 13 6 0 -1.034798 -0.779191 1.444167 14 6 0 -1.034798 0.779192 1.444167 15 6 0 -1.410461 1.367262 0.099975 16 1 0 -1.284371 -2.442355 -0.004175 17 1 0 -2.870255 -1.239772 -1.479071 18 1 0 -1.783286 -1.140555 2.161547 19 1 0 -0.080015 -1.183239 1.791914 20 1 0 -0.080015 1.183240 1.791913 21 1 0 -1.783286 1.140556 2.161547 22 1 0 -1.284373 2.442355 -0.004176 23 1 0 -2.870256 1.239770 -1.479071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958771 0.8576658 0.6606310 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1708886590 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read 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. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679310961 A.U. after 1 cycles Convg = 0.1382D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.14D-12 4.59D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.37D-15 1.04D-08. Inverted reduced A of dimension 412 with in-core refinement. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76277 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13319 1.16471 1.17526 1.21531 1.22877 Alpha virt. eigenvalues -- 1.24038 1.27618 1.33207 1.35505 1.38808 Alpha virt. eigenvalues -- 1.38851 1.39708 1.43767 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48139 1.50626 1.51622 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68558 1.70753 1.71615 1.73487 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78512 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85162 1.85175 1.87087 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95140 1.95990 1.98227 1.98761 Alpha virt. eigenvalues -- 2.04133 2.04614 2.06700 2.09128 2.09853 Alpha virt. eigenvalues -- 2.14602 2.15957 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25856 2.28493 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42319 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55807 2.58304 2.62666 2.64355 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67469 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09371 3.14510 3.23548 Alpha virt. eigenvalues -- 4.04691 4.11119 4.12093 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29799 4.37615 4.39942 4.48851 4.55244 Alpha virt. eigenvalues -- 4.58703 4.73812 4.97427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.376155 -0.098228 -0.098228 0.002656 0.002656 0.209106 2 C -0.098228 5.385460 0.356867 0.365870 -0.031302 -0.029124 3 C -0.098228 0.356867 5.385460 -0.031302 0.365870 0.327334 4 H 0.002656 0.365870 -0.031302 0.528281 -0.002775 0.004090 5 H 0.002656 -0.031302 0.365870 -0.002775 0.528281 -0.029700 6 C 0.209106 -0.029124 0.327334 0.004090 -0.029700 4.324118 7 O -0.063853 0.003832 -0.074052 -0.000034 0.000190 0.590927 8 C 0.209106 0.327334 -0.029124 -0.029700 0.004090 -0.024537 9 O -0.063853 -0.074052 0.003832 0.000190 -0.000034 -0.000008 10 C -0.000002 -0.010270 -0.028565 -0.004737 -0.000017 0.000411 11 C -0.000002 -0.028565 -0.010270 -0.000017 -0.004737 0.000628 12 C -0.001346 -0.016545 0.099046 0.000915 -0.010206 -0.001989 13 C 0.001220 -0.009484 -0.004649 0.000096 0.000908 -0.004080 14 C 0.001220 -0.004649 -0.009484 0.000908 0.000096 0.000600 15 C -0.001346 0.099046 -0.016545 -0.010206 0.000915 -0.000146 16 H 0.000042 0.001322 -0.011803 -0.000033 -0.000684 -0.000329 17 H 0.000000 -0.000162 0.000790 -0.000002 0.000776 -0.000021 18 H 0.000040 0.000118 0.001864 0.000005 -0.000035 0.000185 19 H -0.000005 0.000913 -0.008220 -0.000021 0.000148 0.007964 20 H -0.000005 -0.008220 0.000913 0.000148 -0.000021 -0.000192 21 H 0.000040 0.001864 0.000118 -0.000035 0.000005 -0.000058 22 H 0.000042 -0.011803 0.001322 -0.000684 -0.000033 -0.000007 23 H 0.000000 0.000790 -0.000162 0.000776 -0.000002 0.000006 7 8 9 10 11 12 1 O -0.063853 0.209106 -0.063853 -0.000002 -0.000002 -0.001346 2 C 0.003832 0.327334 -0.074052 -0.010270 -0.028565 -0.016545 3 C -0.074052 -0.029124 0.003832 -0.028565 -0.010270 0.099046 4 H -0.000034 -0.029700 0.000190 -0.004737 -0.000017 0.000915 5 H 0.000190 0.004090 -0.000034 -0.000017 -0.004737 -0.010206 6 C 0.590927 -0.024537 -0.000008 0.000411 0.000628 -0.001989 7 O 7.998520 -0.000008 -0.000030 0.000003 0.000156 -0.000623 8 C -0.000008 4.324118 0.590927 0.000628 0.000411 -0.000146 9 O -0.000030 0.590927 7.998520 0.000156 0.000003 0.000013 10 C 0.000003 0.000628 0.000156 4.899069 0.514822 -0.039102 11 C 0.000156 0.000411 0.000003 0.514822 4.899069 0.538842 12 C -0.000623 -0.000146 0.000013 -0.039102 0.538842 4.979789 13 C -0.003711 0.000600 0.000024 -0.029367 -0.031818 0.381307 14 C 0.000024 -0.004080 -0.003711 -0.031818 -0.029367 -0.033534 15 C 0.000013 -0.001989 -0.000623 0.538842 -0.039102 -0.022525 16 H 0.002160 -0.000007 0.000000 0.006560 -0.039219 0.364984 17 H -0.000001 0.000006 0.000000 -0.047983 0.370492 -0.048888 18 H -0.000021 -0.000058 -0.000001 0.001710 -0.006105 -0.038407 19 H 0.004251 -0.000192 -0.000013 0.000809 0.003526 -0.031112 20 H -0.000013 0.007964 0.004251 0.003526 0.000809 0.001458 21 H -0.000001 0.000185 -0.000021 -0.006105 0.001710 0.001985 22 H 0.000000 -0.000329 0.002160 -0.039219 0.006560 0.000205 23 H 0.000000 -0.000021 -0.000001 0.370492 -0.047983 0.005577 13 14 15 16 17 18 1 O 0.001220 0.001220 -0.001346 0.000042 0.000000 0.000040 2 C -0.009484 -0.004649 0.099046 0.001322 -0.000162 0.000118 3 C -0.004649 -0.009484 -0.016545 -0.011803 0.000790 0.001864 4 H 0.000096 0.000908 -0.010206 -0.000033 -0.000002 0.000005 5 H 0.000908 0.000096 0.000915 -0.000684 0.000776 -0.000035 6 C -0.004080 0.000600 -0.000146 -0.000329 -0.000021 0.000185 7 O -0.003711 0.000024 0.000013 0.002160 -0.000001 -0.000021 8 C 0.000600 -0.004080 -0.001989 -0.000007 0.000006 -0.000058 9 O 0.000024 -0.003711 -0.000623 0.000000 0.000000 -0.000001 10 C -0.029367 -0.031818 0.538842 0.006560 -0.047983 0.001710 11 C -0.031818 -0.029367 -0.039102 -0.039219 0.370492 -0.006105 12 C 0.381307 -0.033534 -0.022525 0.364984 -0.048888 -0.038407 13 C 5.081283 0.321505 -0.033534 -0.045513 0.005150 0.376815 14 C 0.321505 5.081283 0.381307 0.004806 -0.000144 -0.032828 15 C -0.033534 0.381307 4.979789 0.000205 0.005577 0.001985 16 H -0.045513 0.004806 0.000205 0.562644 -0.006820 -0.000810 17 H 0.005150 -0.000144 0.005577 -0.006820 0.585941 -0.000045 18 H 0.376815 -0.032828 0.001985 -0.000810 -0.000045 0.572290 19 H 0.360082 -0.026268 0.001458 -0.000898 -0.000168 -0.035937 20 H -0.026268 0.360082 -0.031112 -0.000129 0.000013 0.003827 21 H -0.032828 0.376815 -0.038407 -0.000103 -0.000004 -0.012211 22 H 0.004806 -0.045513 0.364984 -0.000003 -0.000125 -0.000103 23 H -0.000144 0.005150 -0.048888 -0.000125 -0.006812 -0.000004 19 20 21 22 23 1 O -0.000005 -0.000005 0.000040 0.000042 0.000000 2 C 0.000913 -0.008220 0.001864 -0.011803 0.000790 3 C -0.008220 0.000913 0.000118 0.001322 -0.000162 4 H -0.000021 0.000148 -0.000035 -0.000684 0.000776 5 H 0.000148 -0.000021 0.000005 -0.000033 -0.000002 6 C 0.007964 -0.000192 -0.000058 -0.000007 0.000006 7 O 0.004251 -0.000013 -0.000001 0.000000 0.000000 8 C -0.000192 0.007964 0.000185 -0.000329 -0.000021 9 O -0.000013 0.004251 -0.000021 0.002160 -0.000001 10 C 0.000809 0.003526 -0.006105 -0.039219 0.370492 11 C 0.003526 0.000809 0.001710 0.006560 -0.047983 12 C -0.031112 0.001458 0.001985 0.000205 0.005577 13 C 0.360082 -0.026268 -0.032828 0.004806 -0.000144 14 C -0.026268 0.360082 0.376815 -0.045513 0.005150 15 C 0.001458 -0.031112 -0.038407 0.364984 -0.048888 16 H -0.000898 -0.000129 -0.000103 -0.000003 -0.000125 17 H -0.000168 0.000013 -0.000004 -0.000125 -0.006812 18 H -0.035937 0.003827 -0.012211 -0.000103 -0.000004 19 H 0.544448 -0.008526 0.003827 -0.000129 0.000013 20 H -0.008526 0.544448 -0.035937 -0.000898 -0.000168 21 H 0.003827 -0.035937 0.572290 -0.000810 -0.000045 22 H -0.000129 -0.000898 -0.000810 0.562644 -0.006820 23 H 0.000013 -0.000168 -0.000045 -0.006820 0.585941 Mulliken atomic charges: 1 1 O -0.475417 2 C -0.221013 3 C -0.221013 4 H 0.175611 5 H 0.175611 6 C 0.624820 7 O -0.457729 8 C 0.624820 9 O -0.457729 10 C -0.099842 11 C -0.099842 12 C -0.129700 13 C -0.312399 14 C -0.312399 15 C -0.129700 16 H 0.163753 17 H 0.142429 18 H 0.167728 19 H 0.184051 20 H 0.184051 21 H 0.167728 22 H 0.163753 23 H 0.142429 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.475417 2 C -0.045402 3 C -0.045402 6 C 0.624820 7 O -0.457729 8 C 0.624820 9 O -0.457729 10 C 0.042587 11 C 0.042587 12 C 0.034053 13 C 0.039380 14 C 0.039380 15 C 0.034053 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.751411 2 C -0.129765 3 C -0.129765 4 H 0.019729 5 H 0.019729 6 C 1.096879 7 O -0.700593 8 C 1.096879 9 O -0.700593 10 C -0.068572 11 C -0.068572 12 C 0.073233 13 C 0.047668 14 C 0.047668 15 C 0.073233 16 H 0.003950 17 H 0.031955 18 H -0.011304 19 H 0.012526 20 H 0.012526 21 H -0.011304 22 H 0.003950 23 H 0.031955 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.751411 2 C -0.110036 3 C -0.110036 4 H 0.000000 5 H 0.000000 6 C 1.096879 7 O -0.700593 8 C 1.096879 9 O -0.700593 10 C -0.036617 11 C -0.036617 12 C 0.077183 13 C 0.048889 14 C 0.048890 15 C 0.077183 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1897.9229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3049 Y= 0.0000 Z= -1.6315 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7949 ZZ= -68.4206 XY= 0.0000 XZ= -1.7992 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2120 YY= -4.5812 ZZ= 8.7932 XY= 0.0000 XZ= -1.7992 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6043 YYY= 0.0000 ZZZ= 0.8659 XYY= -26.9240 XXY= 0.0000 XXZ= -10.7844 XZZ= 0.2120 YZZ= 0.0000 YYZ= -4.0871 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8609 YYYY= -844.9392 ZZZZ= -410.8859 XXXY= 0.0000 XXXZ= 8.2160 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 4.2200 ZZZY= 0.0000 XXYY= -374.7111 XXZZ= -253.5998 YYZZ= -189.1897 XXYZ= 0.0000 YYXZ= 0.9341 ZZXY= 0.0000 N-N= 8.141708886590D+02 E-N=-3.055694901745D+03 KE= 6.071046902231D+02 Exact polarizability: 125.191 0.000 122.749 4.413 0.000 86.866 Approx polarizability: 224.833 0.000 242.573 7.538 0.000 134.570 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 --- -448.4935 -13.9353 -11.7709 -0.0005 0.0007 0.0008 Low frequencies --- 3.0223 53.2992 109.0949 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -448.4934 53.1835 109.0904 Red. masses -- 7.7837 4.6179 5.9091 Frc consts -- 0.9225 0.0077 0.0414 IR Inten -- 5.5116 0.4097 0.0647 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.03 0.00 0.09 0.00 0.00 -0.02 0.00 2 6 0.29 -0.08 -0.24 -0.02 -0.02 -0.03 0.05 0.09 0.00 3 6 0.29 0.08 -0.24 0.02 -0.02 0.03 -0.05 0.09 0.00 4 1 -0.12 0.07 0.04 -0.06 -0.06 -0.04 -0.02 0.12 0.05 5 1 -0.12 -0.07 0.04 0.06 -0.06 0.04 0.02 0.12 -0.05 6 6 0.04 0.01 -0.02 -0.01 0.05 0.09 -0.08 0.03 0.04 7 8 -0.02 0.00 0.01 -0.02 0.07 0.19 -0.24 -0.01 0.10 8 6 0.04 -0.01 -0.02 0.01 0.05 -0.09 0.08 0.03 -0.04 9 8 -0.02 0.00 0.01 0.02 0.07 -0.19 0.24 -0.01 -0.10 10 6 0.02 0.06 0.02 0.04 0.09 0.07 -0.12 -0.09 0.05 11 6 0.02 -0.06 0.02 -0.04 0.09 -0.07 0.12 -0.09 -0.05 12 6 -0.33 -0.09 0.18 -0.11 -0.04 -0.11 0.26 0.02 -0.11 13 6 -0.01 0.00 0.02 -0.10 -0.19 -0.05 0.07 -0.01 -0.04 14 6 -0.01 0.00 0.02 0.10 -0.19 0.05 -0.07 -0.01 0.04 15 6 -0.33 0.09 0.18 0.11 -0.04 0.11 -0.26 0.02 0.11 16 1 -0.19 -0.07 0.10 -0.17 -0.04 -0.21 0.39 0.03 -0.14 17 1 0.20 0.01 -0.15 -0.07 0.20 -0.12 0.21 -0.12 -0.09 18 1 0.11 0.03 0.17 -0.18 -0.15 -0.11 0.02 -0.12 -0.15 19 1 0.03 -0.01 -0.11 -0.16 -0.34 -0.04 0.07 0.06 0.04 20 1 0.03 0.01 -0.11 0.16 -0.34 0.04 -0.07 0.06 -0.04 21 1 0.11 -0.03 0.17 0.18 -0.15 0.11 -0.02 -0.12 0.15 22 1 -0.19 0.07 0.10 0.17 -0.04 0.21 -0.39 0.03 0.14 23 1 0.20 -0.01 -0.15 0.07 0.20 0.12 -0.21 -0.12 0.09 4 5 6 A A A Frequencies -- 135.7045 161.6022 181.6114 Red. masses -- 8.0304 6.4372 13.9095 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7000 0.2087 1.0028 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.00 0.01 0.00 0.05 0.00 0.58 0.00 -0.52 2 6 -0.04 0.00 0.18 -0.07 0.18 0.10 -0.01 0.00 0.08 3 6 -0.04 0.00 0.18 0.07 0.18 -0.10 -0.01 0.00 0.08 4 1 -0.05 -0.02 0.17 0.07 0.22 0.08 -0.10 0.01 0.12 5 1 -0.05 0.02 0.17 -0.07 0.22 -0.08 -0.10 -0.01 0.12 6 6 0.12 0.01 0.02 -0.07 0.08 -0.07 0.12 -0.01 -0.05 7 8 0.29 0.02 -0.18 -0.21 0.05 0.00 -0.18 -0.05 0.25 8 6 0.12 -0.01 0.02 0.07 0.08 0.07 0.12 0.01 -0.05 9 8 0.29 -0.02 -0.18 0.21 0.05 0.00 -0.18 0.05 0.25 10 6 -0.08 0.00 -0.05 0.07 -0.13 -0.08 -0.05 0.00 -0.03 11 6 -0.08 0.00 -0.05 -0.07 -0.13 0.08 -0.05 0.00 -0.03 12 6 -0.15 0.00 0.03 -0.19 -0.14 0.17 -0.06 0.01 -0.01 13 6 -0.25 0.00 0.05 0.00 -0.06 0.06 -0.11 0.00 0.00 14 6 -0.25 0.00 0.05 0.00 -0.06 -0.06 -0.11 0.00 0.00 15 6 -0.15 0.00 0.03 0.19 -0.14 -0.17 -0.06 -0.01 -0.01 16 1 -0.17 -0.01 0.04 -0.16 -0.14 0.17 -0.05 0.01 -0.01 17 1 -0.02 0.00 -0.09 -0.12 -0.16 0.13 -0.04 0.00 -0.04 18 1 -0.28 0.00 0.01 0.13 -0.02 0.22 -0.12 0.00 -0.01 19 1 -0.26 0.01 0.10 0.06 -0.05 -0.07 -0.11 -0.01 0.01 20 1 -0.26 -0.01 0.10 -0.06 -0.05 0.07 -0.11 0.01 0.01 21 1 -0.28 0.00 0.01 -0.13 -0.02 -0.22 -0.12 0.00 -0.01 22 1 -0.17 0.01 0.04 0.16 -0.14 -0.17 -0.05 -0.01 -0.01 23 1 -0.02 0.00 -0.09 0.12 -0.16 -0.13 -0.04 0.00 -0.04 7 8 9 A A A Frequencies -- 223.4507 237.9345 364.2220 Red. masses -- 1.8671 3.7386 3.1224 Frc consts -- 0.0549 0.1247 0.2440 IR Inten -- 0.0025 2.1633 2.9990 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.03 0.00 0.05 -0.05 0.00 -0.02 2 6 0.02 0.02 -0.01 0.03 0.00 0.03 0.09 0.01 -0.14 3 6 -0.02 0.02 0.01 0.03 0.00 0.03 0.09 -0.01 -0.14 4 1 0.02 0.02 -0.02 0.06 -0.01 0.01 0.11 0.00 -0.15 5 1 -0.02 0.02 0.02 0.06 0.01 0.01 0.11 0.00 -0.15 6 6 -0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 7 8 0.00 0.01 -0.04 0.07 0.02 0.06 0.04 0.02 0.05 8 6 0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 9 8 0.00 0.01 0.04 0.07 -0.02 0.06 0.04 -0.02 0.05 10 6 -0.04 -0.05 0.02 -0.22 0.00 0.07 -0.08 0.00 0.13 11 6 0.04 -0.05 -0.02 -0.22 0.00 0.07 -0.08 0.00 0.13 12 6 0.02 -0.02 0.02 -0.07 0.00 -0.09 0.11 0.02 -0.04 13 6 -0.16 0.02 0.06 0.12 0.00 -0.15 -0.14 0.00 0.04 14 6 0.16 0.02 -0.06 0.12 0.00 -0.15 -0.14 0.00 0.04 15 6 -0.02 -0.02 -0.02 -0.07 0.00 -0.09 0.11 -0.02 -0.04 16 1 0.07 -0.01 0.03 -0.11 0.00 -0.11 0.17 0.03 -0.08 17 1 0.09 -0.06 -0.06 -0.40 0.00 0.20 -0.22 0.01 0.22 18 1 -0.41 0.22 -0.10 0.22 0.02 -0.04 -0.32 0.00 -0.15 19 1 -0.32 -0.14 0.30 0.16 -0.01 -0.27 -0.21 0.01 0.25 20 1 0.32 -0.14 -0.30 0.16 0.01 -0.27 -0.21 -0.01 0.25 21 1 0.41 0.22 0.10 0.22 -0.02 -0.04 -0.32 0.00 -0.15 22 1 -0.07 -0.01 -0.03 -0.11 0.00 -0.11 0.17 -0.03 -0.08 23 1 -0.09 -0.06 0.06 -0.40 0.00 0.20 -0.22 -0.01 0.22 10 11 12 A A A Frequencies -- 406.8774 414.3072 527.9627 Red. masses -- 9.8426 5.9024 3.6642 Frc consts -- 0.9600 0.5969 0.6018 IR Inten -- 7.9822 0.1985 0.0283 Atom AN X Y Z X Y Z X Y Z 1 8 -0.21 0.00 -0.24 0.00 0.05 0.00 0.00 0.01 0.00 2 6 -0.18 0.03 -0.09 0.26 -0.02 -0.26 0.02 -0.01 0.01 3 6 -0.18 -0.03 -0.09 -0.26 -0.02 0.26 -0.02 -0.01 -0.01 4 1 -0.24 -0.01 -0.10 0.22 -0.15 -0.34 -0.03 0.02 0.06 5 1 -0.24 0.01 -0.10 -0.22 -0.15 0.34 0.03 0.02 -0.06 6 6 -0.07 0.02 -0.10 -0.13 0.07 0.11 -0.01 0.01 -0.02 7 8 0.26 0.23 0.26 -0.03 0.05 -0.13 -0.01 0.01 0.00 8 6 -0.07 -0.02 -0.10 0.13 0.07 -0.11 0.01 0.01 0.02 9 8 0.26 -0.23 0.26 0.03 0.05 0.13 0.01 0.01 0.00 10 6 0.06 0.00 -0.08 0.07 0.00 -0.10 0.21 -0.13 -0.03 11 6 0.06 0.00 -0.08 -0.07 0.00 0.10 -0.21 -0.13 0.03 12 6 -0.06 0.00 0.05 0.02 -0.02 0.03 0.01 -0.01 -0.14 13 6 0.04 0.00 0.03 0.03 -0.10 0.04 -0.03 0.12 -0.14 14 6 0.04 0.00 0.03 -0.03 -0.10 -0.04 0.03 0.12 0.14 15 6 -0.06 0.00 0.05 -0.02 -0.02 -0.03 -0.01 -0.01 0.14 16 1 -0.12 -0.01 0.10 -0.07 -0.03 -0.01 0.03 -0.03 0.07 17 1 0.18 -0.01 -0.15 -0.14 -0.04 0.18 -0.48 -0.07 0.18 18 1 0.12 -0.01 0.11 0.08 -0.12 0.08 -0.12 0.08 -0.26 19 1 0.08 0.00 -0.08 0.07 -0.06 0.00 -0.09 0.06 -0.06 20 1 0.08 0.00 -0.08 -0.07 -0.06 0.00 0.09 0.06 0.06 21 1 0.12 0.01 0.11 -0.08 -0.12 -0.08 0.12 0.08 0.26 22 1 -0.12 0.01 0.10 0.07 -0.03 0.01 -0.03 -0.03 -0.07 23 1 0.18 0.01 -0.15 0.14 -0.04 -0.18 0.48 -0.07 -0.18 13 14 15 A A A Frequencies -- 559.1768 592.3701 601.3714 Red. masses -- 3.5230 6.2089 4.8692 Frc consts -- 0.6490 1.2837 1.0375 IR Inten -- 0.1521 0.1998 10.0576 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.05 0.00 -0.04 0.00 0.02 0.00 -0.13 0.00 2 6 0.00 -0.06 -0.06 0.05 0.02 -0.04 0.21 0.12 0.04 3 6 0.00 -0.06 0.06 0.05 -0.02 -0.04 -0.21 0.12 -0.04 4 1 -0.04 -0.16 -0.13 0.07 -0.02 -0.09 0.40 0.33 0.13 5 1 0.04 -0.16 0.13 0.07 0.02 -0.09 -0.40 0.33 -0.13 6 6 -0.03 0.04 0.06 0.06 -0.07 -0.05 -0.15 -0.11 -0.10 7 8 -0.04 0.00 -0.06 0.00 -0.09 0.02 0.14 0.06 0.12 8 6 0.03 0.04 -0.06 0.06 0.07 -0.05 0.15 -0.11 0.10 9 8 0.04 0.00 0.06 0.00 0.09 0.02 -0.14 0.06 -0.12 10 6 -0.06 -0.08 0.21 -0.15 -0.03 -0.18 -0.02 -0.04 0.07 11 6 0.06 -0.08 -0.21 -0.15 0.03 -0.18 0.02 -0.04 -0.07 12 6 -0.13 -0.06 -0.02 -0.01 0.33 0.02 -0.05 -0.02 0.01 13 6 -0.01 0.11 -0.08 0.06 0.06 0.20 -0.01 0.02 -0.01 14 6 0.01 0.11 0.08 0.06 -0.06 0.20 0.01 0.02 0.01 15 6 0.13 -0.06 0.02 -0.01 -0.33 0.02 0.05 -0.02 -0.01 16 1 0.00 -0.05 0.07 -0.04 0.32 0.09 0.04 -0.01 0.00 17 1 0.21 0.04 -0.39 -0.04 -0.22 -0.08 0.10 0.00 -0.16 18 1 0.18 0.07 0.09 0.14 -0.12 0.20 0.07 0.01 0.06 19 1 0.06 0.12 -0.27 0.10 -0.04 -0.03 0.03 0.03 -0.10 20 1 -0.06 0.12 0.27 0.10 0.04 -0.03 -0.03 0.03 0.10 21 1 -0.18 0.07 -0.09 0.14 0.12 0.20 -0.07 0.01 -0.06 22 1 0.00 -0.05 -0.07 -0.04 -0.32 0.09 -0.04 -0.01 0.00 23 1 -0.21 0.04 0.39 -0.04 0.22 -0.08 -0.10 0.00 0.16 16 17 18 A A A Frequencies -- 627.5886 708.6847 732.6062 Red. masses -- 9.6947 7.9191 5.8786 Frc consts -- 2.2498 2.3433 1.8590 IR Inten -- 3.0310 26.6657 5.3691 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.00 0.12 0.00 -0.11 0.00 -0.08 0.00 0.19 2 6 0.00 -0.05 -0.06 -0.13 0.35 -0.15 -0.06 0.02 0.07 3 6 0.00 0.05 -0.06 0.13 0.35 0.15 -0.06 -0.02 0.07 4 1 0.25 0.22 0.07 0.01 0.28 -0.26 -0.30 0.01 0.16 5 1 0.25 -0.22 0.07 -0.01 0.28 0.26 -0.30 -0.01 0.16 6 6 -0.03 0.35 0.07 0.09 -0.04 0.28 0.29 0.07 -0.28 7 8 -0.10 0.36 -0.08 0.10 -0.17 0.01 -0.09 0.03 0.05 8 6 -0.03 -0.35 0.07 -0.09 -0.04 -0.28 0.29 -0.07 -0.28 9 8 -0.10 -0.36 -0.08 -0.10 -0.17 -0.01 -0.09 -0.03 0.05 10 6 -0.06 0.00 -0.03 0.05 -0.04 0.01 0.04 -0.01 -0.02 11 6 -0.06 0.00 -0.03 -0.05 -0.04 -0.01 0.04 0.01 -0.02 12 6 0.02 0.13 -0.01 -0.03 0.01 -0.01 0.00 -0.04 0.01 13 6 0.02 0.02 0.07 -0.01 0.00 -0.01 -0.03 0.01 -0.02 14 6 0.02 -0.02 0.07 0.01 0.00 0.01 -0.03 -0.01 -0.02 15 6 0.02 -0.13 -0.01 0.03 0.01 0.01 0.00 0.04 0.01 16 1 0.13 0.14 -0.05 0.16 0.04 -0.08 -0.22 -0.08 0.15 17 1 0.04 -0.07 -0.05 -0.07 -0.01 -0.01 -0.23 -0.01 0.18 18 1 0.00 -0.03 0.03 0.06 -0.01 0.05 0.02 -0.03 0.02 19 1 0.01 -0.05 0.03 0.02 0.00 -0.09 0.01 0.06 -0.06 20 1 0.01 0.05 0.03 -0.02 0.00 0.09 0.01 -0.06 -0.06 21 1 0.00 0.03 0.03 -0.06 -0.01 -0.05 0.02 0.03 0.02 22 1 0.13 -0.14 -0.05 -0.16 0.04 0.08 -0.22 0.08 0.15 23 1 0.04 0.07 -0.05 0.07 -0.01 0.01 -0.23 0.01 0.18 19 20 21 A A A Frequencies -- 744.2878 764.9884 827.1712 Red. masses -- 1.1992 7.0347 1.3151 Frc consts -- 0.3914 2.4255 0.5302 IR Inten -- 54.3718 5.7055 9.2417 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.01 0.01 -0.02 0.12 0.03 -0.18 0.02 -0.02 0.01 3 6 0.01 -0.01 -0.02 -0.12 0.03 0.18 0.02 0.02 0.01 4 1 0.19 -0.01 -0.10 0.30 0.07 -0.23 -0.32 0.08 0.22 5 1 0.19 0.01 -0.10 -0.30 0.07 0.23 -0.32 -0.08 0.22 6 6 -0.03 0.00 0.03 0.36 0.04 -0.26 -0.01 0.00 0.01 7 8 0.00 0.00 -0.01 -0.07 -0.05 0.07 0.00 0.00 0.00 8 6 -0.03 0.00 0.03 -0.36 0.04 0.26 -0.01 0.00 0.01 9 8 0.00 0.00 -0.01 0.07 -0.05 -0.07 0.00 0.00 0.00 10 6 0.05 -0.01 -0.05 0.04 -0.03 0.03 0.01 0.00 0.00 11 6 0.05 0.01 -0.05 -0.04 -0.03 -0.03 0.01 0.00 0.00 12 6 0.00 -0.02 0.00 -0.03 0.03 0.01 -0.01 0.06 0.03 13 6 0.01 0.01 0.02 -0.04 -0.01 0.02 0.05 0.04 -0.06 14 6 0.01 -0.01 0.02 0.04 -0.01 -0.02 0.05 -0.04 -0.06 15 6 0.00 0.02 0.00 0.03 0.03 -0.01 -0.01 -0.06 0.03 16 1 -0.38 -0.09 0.23 0.14 0.05 -0.05 -0.02 0.06 0.08 17 1 -0.37 -0.07 0.30 0.06 0.02 -0.13 -0.01 -0.07 0.07 18 1 -0.04 0.01 -0.03 0.05 0.00 0.12 -0.24 0.28 -0.25 19 1 -0.02 -0.01 0.07 0.01 -0.02 -0.14 -0.15 -0.21 0.21 20 1 -0.02 0.01 0.07 -0.01 -0.02 0.14 -0.15 0.21 0.21 21 1 -0.04 -0.01 -0.03 -0.05 0.00 -0.12 -0.24 -0.28 -0.25 22 1 -0.38 0.09 0.23 -0.14 0.05 0.05 -0.02 -0.06 0.08 23 1 -0.37 0.07 0.30 -0.06 0.02 0.13 -0.01 0.07 0.07 22 23 24 A A A Frequencies -- 838.1938 838.6295 873.7420 Red. masses -- 2.4903 1.6048 1.4843 Frc consts -- 1.0308 0.6650 0.6676 IR Inten -- 0.5352 0.6087 8.0519 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.04 0.00 0.05 0.00 0.06 2 6 0.01 0.00 0.00 -0.04 -0.03 0.03 -0.07 0.02 -0.04 3 6 0.01 0.00 0.00 0.04 -0.03 -0.03 -0.07 -0.02 -0.04 4 1 -0.04 0.03 0.04 0.10 -0.08 -0.07 0.35 -0.10 -0.30 5 1 -0.04 -0.03 0.04 -0.10 -0.08 0.07 0.35 0.10 -0.30 6 6 -0.02 0.00 0.02 -0.04 -0.02 0.00 0.03 -0.01 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 8 6 -0.02 0.00 0.02 0.04 -0.02 0.00 0.03 0.01 -0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 10 6 0.05 -0.01 0.05 0.10 -0.04 -0.01 -0.02 -0.01 0.04 11 6 0.05 0.01 0.05 -0.10 -0.04 0.01 -0.02 0.01 0.04 12 6 0.03 0.09 0.06 -0.02 0.08 0.01 -0.01 0.02 0.04 13 6 -0.10 0.16 -0.12 -0.03 -0.03 0.05 0.02 0.03 -0.05 14 6 -0.10 -0.16 -0.12 0.03 -0.03 -0.05 0.02 -0.03 -0.05 15 6 0.03 -0.09 0.06 0.02 0.08 -0.01 -0.01 -0.02 0.04 16 1 0.01 0.08 0.27 0.50 0.17 -0.26 -0.17 -0.01 0.16 17 1 0.02 -0.04 0.11 0.16 0.01 -0.20 0.28 0.04 -0.19 18 1 0.19 -0.13 0.04 0.07 -0.04 0.15 -0.11 0.18 -0.12 19 1 0.08 0.42 -0.31 0.02 -0.03 -0.10 -0.08 -0.10 0.08 20 1 0.08 -0.42 -0.31 -0.02 -0.03 0.10 -0.08 0.10 0.08 21 1 0.19 0.13 0.04 -0.07 -0.04 -0.15 -0.11 -0.18 -0.12 22 1 0.01 -0.08 0.27 -0.50 0.17 0.26 -0.17 0.01 0.16 23 1 0.02 0.04 0.11 -0.16 0.01 0.20 0.28 -0.04 -0.19 25 26 27 A A A Frequencies -- 893.1484 897.7792 910.5063 Red. masses -- 3.7204 3.8591 2.7022 Frc consts -- 1.7486 1.8326 1.3199 IR Inten -- 2.8162 102.0564 17.1372 Atom AN X Y Z X Y Z X Y Z 1 8 0.20 0.00 0.18 0.00 0.34 0.00 0.00 0.18 0.00 2 6 -0.15 0.01 -0.19 -0.01 0.03 0.02 0.06 0.01 0.02 3 6 -0.15 -0.01 -0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 4 1 -0.54 0.22 0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 5 1 -0.54 -0.22 0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 6 6 -0.02 -0.05 0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 7 8 0.04 -0.05 0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 8 6 -0.02 0.05 0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 9 8 0.04 0.05 0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 10 6 0.02 0.00 -0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 11 6 0.02 0.00 -0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 12 6 0.02 -0.01 -0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 13 6 -0.01 -0.02 0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 14 6 -0.01 0.02 0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 15 6 0.02 0.01 -0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 16 1 0.03 -0.01 -0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 17 1 -0.12 -0.01 0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 18 1 0.05 -0.10 0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 19 1 0.04 0.07 -0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 20 1 0.04 -0.07 -0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 21 1 0.05 0.10 0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 22 1 0.03 0.01 -0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 23 1 -0.12 0.01 0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 28 29 30 A A A Frequencies -- 957.0450 981.1344 985.6641 Red. masses -- 1.4995 1.7819 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9269 8.9322 1.2086 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 2 6 -0.08 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 3 6 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 4 1 0.42 -0.22 -0.38 -0.05 0.04 0.04 0.12 -0.17 -0.17 5 1 -0.42 -0.22 0.38 0.05 0.04 -0.04 0.12 0.17 -0.17 6 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 7 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 9 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.01 0.03 0.01 0.04 0.04 -0.13 0.01 0.04 -0.05 11 6 0.01 0.03 -0.01 -0.04 0.04 0.13 0.01 -0.04 -0.05 12 6 0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 0.06 13 6 0.04 0.02 0.02 0.01 0.03 -0.07 0.01 0.05 -0.01 14 6 -0.04 0.02 -0.02 -0.01 0.03 0.07 0.01 -0.05 -0.01 15 6 -0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 0.06 16 1 0.05 -0.06 -0.15 -0.02 -0.09 -0.05 0.52 0.06 -0.10 17 1 -0.12 0.11 0.03 0.54 0.12 -0.34 -0.23 -0.11 0.16 18 1 -0.04 0.10 -0.03 -0.04 0.07 -0.12 -0.01 0.18 0.03 19 1 0.01 0.11 0.18 -0.03 0.04 0.05 -0.02 0.00 0.02 20 1 -0.01 0.11 -0.18 0.03 0.04 -0.05 -0.02 0.00 0.02 21 1 0.04 0.10 0.03 0.04 0.07 0.12 -0.01 -0.18 0.03 22 1 -0.05 -0.06 0.15 0.02 -0.09 0.05 0.52 -0.06 -0.10 23 1 0.12 0.11 -0.03 -0.54 0.12 0.34 -0.23 0.11 0.16 31 32 33 A A A Frequencies -- 1023.5683 1026.6472 1054.1566 Red. masses -- 1.6776 2.5312 1.8296 Frc consts -- 1.0356 1.5719 1.1979 IR Inten -- 3.3611 5.1302 5.8464 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.03 -0.01 0.00 -0.02 -0.02 0.01 0.02 0.00 -0.03 3 6 -0.03 -0.01 0.00 -0.02 0.02 0.01 -0.02 0.00 0.03 4 1 -0.08 0.06 0.10 0.05 -0.17 -0.14 -0.20 0.03 0.07 5 1 0.08 0.06 -0.10 0.05 0.17 -0.14 0.20 0.03 -0.07 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 7 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.08 0.06 -0.04 0.11 -0.09 0.05 0.02 -0.01 0.05 11 6 0.08 0.06 0.04 0.11 0.09 0.05 -0.02 -0.01 -0.05 12 6 -0.04 -0.08 0.04 -0.06 0.12 0.03 -0.08 0.02 0.06 13 6 -0.05 0.03 -0.07 -0.03 -0.14 -0.06 0.15 -0.01 -0.01 14 6 0.05 0.03 0.07 -0.03 0.14 -0.06 -0.15 -0.01 0.01 15 6 0.04 -0.08 -0.04 -0.06 -0.12 0.03 0.08 0.02 -0.06 16 1 0.47 0.01 -0.29 -0.03 0.17 -0.33 0.21 0.07 -0.11 17 1 -0.19 -0.03 0.29 -0.08 0.04 0.24 -0.05 0.00 -0.03 18 1 0.04 0.03 0.03 0.00 -0.14 -0.02 -0.22 0.06 -0.36 19 1 -0.03 0.02 -0.14 -0.04 -0.31 -0.25 -0.04 -0.12 0.39 20 1 0.03 0.02 0.14 -0.04 0.31 -0.25 0.04 -0.12 -0.39 21 1 -0.04 0.03 -0.03 0.00 0.14 -0.02 0.22 0.06 0.36 22 1 -0.47 0.01 0.29 -0.03 -0.17 -0.33 -0.21 0.07 0.11 23 1 0.19 -0.03 -0.29 -0.08 -0.04 0.24 0.05 0.00 0.03 34 35 36 A A A Frequencies -- 1068.8487 1074.9296 1114.3609 Red. masses -- 1.2654 2.3387 1.7269 Frc consts -- 0.8517 1.5921 1.2635 IR Inten -- 9.0258 17.8989 0.9169 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 -0.02 0.08 -0.02 0.07 -0.06 0.13 0.00 0.00 0.00 3 6 -0.02 -0.08 -0.02 -0.07 -0.06 -0.13 0.00 0.00 0.00 4 1 0.29 0.56 0.23 0.60 0.20 0.14 0.01 0.02 0.01 5 1 0.29 -0.56 0.23 -0.60 0.20 -0.14 0.01 -0.02 0.01 6 6 0.03 0.01 0.01 0.10 0.08 0.13 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 8 6 0.03 -0.01 0.01 -0.10 0.08 -0.13 0.00 0.00 0.00 9 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.01 0.00 0.02 0.05 -0.10 0.03 11 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.05 0.10 0.03 12 6 -0.01 0.00 0.03 -0.01 0.00 0.01 -0.05 0.01 -0.06 13 6 -0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 0.11 0.05 14 6 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.02 -0.11 0.05 15 6 -0.01 0.00 0.03 0.01 0.00 -0.01 -0.05 -0.01 -0.06 16 1 0.13 0.02 -0.03 0.03 0.01 0.02 -0.08 0.04 -0.35 17 1 -0.04 0.02 0.03 -0.01 0.02 -0.04 -0.14 0.44 -0.07 18 1 0.01 0.06 0.03 -0.05 0.02 -0.07 0.01 0.27 0.11 19 1 -0.02 -0.09 -0.06 -0.01 -0.04 0.08 0.01 0.15 0.12 20 1 -0.02 0.09 -0.06 0.01 -0.04 -0.08 0.01 -0.15 0.12 21 1 0.01 -0.06 0.03 0.05 0.02 0.07 0.01 -0.27 0.11 22 1 0.13 -0.02 -0.03 -0.03 0.01 -0.02 -0.08 -0.04 -0.35 23 1 -0.04 -0.02 0.03 0.01 0.02 0.04 -0.14 -0.44 -0.07 37 38 39 A A A Frequencies -- 1181.4589 1186.6370 1233.3362 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6782 2.1346 7.9135 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 4 1 0.02 0.02 0.01 -0.07 -0.06 -0.02 -0.07 -0.04 -0.02 5 1 -0.02 0.02 -0.01 -0.07 0.06 -0.02 -0.07 0.04 -0.02 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 0.02 0.01 11 6 0.02 -0.03 0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 12 6 -0.05 0.03 -0.05 0.02 0.00 0.01 0.04 -0.01 -0.02 13 6 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 14 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 15 6 0.05 0.03 0.05 0.02 0.00 0.01 0.04 0.01 -0.02 16 1 -0.28 0.05 -0.47 0.16 -0.02 0.36 -0.12 -0.03 -0.05 17 1 0.17 -0.35 0.15 -0.18 0.40 -0.16 0.08 -0.19 0.07 18 1 0.00 0.11 0.04 0.02 0.00 0.04 0.11 0.43 0.36 19 1 0.01 0.05 0.04 -0.05 -0.27 -0.19 -0.06 -0.22 -0.21 20 1 -0.01 0.05 -0.04 -0.05 0.27 -0.19 -0.06 0.22 -0.21 21 1 0.00 0.11 -0.04 0.02 0.00 0.04 0.11 -0.43 0.36 22 1 0.28 0.05 0.47 0.16 0.02 0.36 -0.12 0.03 -0.05 23 1 -0.17 -0.35 -0.15 -0.18 -0.40 -0.16 0.08 0.19 0.07 40 41 42 A A A Frequencies -- 1267.6157 1288.9920 1317.1492 Red. masses -- 7.3463 1.0896 2.0472 Frc consts -- 6.9550 1.0667 2.0926 IR Inten -- 296.3163 1.8951 7.0173 Atom AN X Y Z X Y Z X Y Z 1 8 -0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 -0.02 2 6 -0.13 -0.08 -0.10 0.00 0.00 -0.01 0.01 0.03 -0.02 3 6 -0.13 0.08 -0.10 0.00 0.00 0.01 0.01 -0.03 -0.02 4 1 -0.15 -0.21 -0.21 0.01 0.03 0.02 -0.12 -0.08 -0.06 5 1 -0.15 0.21 -0.21 -0.01 0.03 -0.02 -0.12 0.08 -0.06 6 6 0.29 0.17 0.28 0.00 0.00 0.00 0.02 0.02 0.04 7 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 8 6 0.29 -0.17 0.28 0.00 0.00 0.00 0.02 -0.02 0.04 9 8 -0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.03 0.02 0.01 0.00 0.00 0.01 -0.05 -0.06 -0.05 11 6 0.03 -0.02 0.01 0.00 0.00 -0.01 -0.05 0.06 -0.05 12 6 -0.04 0.01 -0.04 -0.02 0.00 0.01 0.05 0.02 0.10 13 6 0.02 0.03 0.02 -0.05 0.00 0.01 -0.01 -0.12 -0.08 14 6 0.02 -0.03 0.02 0.05 0.00 -0.01 -0.01 0.12 -0.08 15 6 -0.04 -0.01 -0.04 0.02 0.00 -0.01 0.05 -0.02 0.10 16 1 0.10 0.02 0.08 0.00 0.01 -0.03 -0.04 0.01 0.01 17 1 -0.03 0.03 0.02 0.02 -0.03 0.00 -0.09 0.14 -0.09 18 1 -0.02 -0.27 -0.16 -0.04 -0.48 -0.21 0.05 0.28 0.19 19 1 -0.01 -0.04 0.03 0.07 0.43 0.15 0.08 0.42 0.30 20 1 -0.01 0.04 0.03 -0.07 0.43 -0.15 0.08 -0.42 0.30 21 1 -0.02 0.27 -0.16 0.04 -0.48 0.21 0.05 -0.28 0.19 22 1 0.10 -0.02 0.08 0.00 0.01 0.03 -0.04 -0.01 0.01 23 1 -0.03 -0.03 0.02 -0.02 -0.03 0.00 -0.09 -0.14 -0.09 43 44 45 A A A Frequencies -- 1342.3301 1369.9581 1405.9496 Red. masses -- 1.7266 1.3203 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3365 1.0246 2.1887 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.23 0.58 0.26 0.00 -0.01 0.00 -0.02 0.00 0.01 5 1 -0.23 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 -0.01 6 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.06 0.00 11 6 0.01 0.00 0.00 0.02 -0.03 0.02 0.01 -0.06 0.00 12 6 0.01 0.00 0.00 0.02 -0.01 0.03 0.04 0.04 0.09 13 6 0.00 0.00 0.00 0.01 0.08 0.06 -0.03 -0.05 -0.09 14 6 0.00 0.00 0.00 -0.01 0.08 -0.06 0.03 -0.05 0.09 15 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.04 0.04 -0.09 16 1 0.00 0.00 0.02 -0.16 -0.01 -0.29 -0.20 0.05 -0.30 17 1 -0.02 0.03 0.00 -0.11 0.24 -0.09 -0.20 0.38 -0.15 18 1 0.01 0.03 0.02 -0.04 -0.30 -0.18 0.05 0.19 0.11 19 1 -0.01 -0.04 -0.01 -0.06 -0.34 -0.23 0.01 0.24 0.14 20 1 0.01 -0.04 0.01 0.06 -0.34 0.23 -0.01 0.24 -0.14 21 1 -0.01 0.03 -0.02 0.04 -0.30 0.18 -0.05 0.19 -0.11 22 1 0.00 0.00 -0.02 0.16 -0.01 0.29 0.20 0.05 0.30 23 1 0.02 0.03 0.00 0.11 0.24 0.09 0.20 0.38 0.15 46 47 48 A A A Frequencies -- 1430.2738 1479.2771 1523.9908 Red. masses -- 2.9880 1.9504 1.1303 Frc consts -- 3.6014 2.5147 1.5467 IR Inten -- 19.7236 3.0454 8.9361 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 3 6 0.05 -0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 4 1 -0.32 -0.17 -0.22 0.07 0.03 0.06 0.00 0.00 0.00 5 1 -0.32 0.17 -0.22 0.07 -0.03 0.06 0.00 0.00 0.00 6 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.07 -0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 11 6 -0.03 0.07 -0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 12 6 0.01 -0.06 0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 13 6 0.01 0.07 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 14 6 0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 15 6 0.01 0.06 0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 16 1 -0.03 -0.03 -0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 17 1 0.07 -0.10 0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 18 1 -0.02 -0.23 -0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 19 1 -0.06 -0.20 -0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 20 1 -0.06 0.20 -0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 21 1 -0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 22 1 -0.03 0.03 -0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 23 1 0.07 0.10 0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 49 50 51 A A A Frequencies -- 1535.6942 1557.5813 1589.3883 Red. masses -- 1.8622 1.6765 3.1806 Frc consts -- 2.5876 2.3964 4.7339 IR Inten -- 8.6058 0.7821 10.4985 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.08 0.01 0.00 0.07 0.01 -0.01 0.00 0.00 3 6 0.00 -0.08 0.01 0.00 -0.07 0.01 0.01 0.00 0.00 4 1 -0.04 -0.03 -0.08 -0.02 -0.02 -0.06 0.02 0.01 0.00 5 1 -0.04 0.03 -0.08 -0.02 0.02 -0.06 -0.02 0.01 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.04 0.15 0.03 0.04 0.13 0.03 0.14 0.11 0.14 11 6 0.04 -0.15 0.03 0.04 -0.13 0.03 -0.14 0.11 -0.14 12 6 -0.02 0.05 -0.02 -0.03 0.05 -0.03 0.13 -0.07 0.15 13 6 0.01 -0.05 0.04 -0.01 0.00 -0.05 -0.02 0.00 -0.02 14 6 0.01 0.05 0.04 -0.01 0.00 -0.05 0.02 0.00 0.02 15 6 -0.02 -0.05 -0.02 -0.03 -0.05 -0.03 -0.13 -0.07 -0.15 16 1 -0.06 0.05 -0.02 -0.04 0.06 -0.02 -0.13 -0.09 -0.23 17 1 -0.12 0.15 -0.08 -0.10 0.13 -0.06 0.09 -0.42 0.04 18 1 -0.31 0.26 -0.18 0.32 -0.15 0.25 -0.15 0.10 -0.11 19 1 0.23 0.24 -0.31 -0.21 -0.13 0.42 0.09 0.04 -0.28 20 1 0.23 -0.24 -0.31 -0.21 0.13 0.42 -0.09 0.04 0.28 21 1 -0.31 -0.26 -0.18 0.32 0.15 0.25 0.15 0.10 0.11 22 1 -0.06 -0.05 -0.02 -0.04 -0.06 -0.02 0.13 -0.09 0.23 23 1 -0.12 -0.15 -0.08 -0.10 -0.13 -0.06 -0.09 -0.42 -0.04 52 53 54 A A A Frequencies -- 1846.9012 1905.2525 3035.2695 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5487 26.7969 5.8340 IR Inten -- 555.1346 253.6509 11.6348 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 2 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 3 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 4 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 5 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 6 6 -0.23 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 7 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 8 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 9 8 -0.13 -0.34 -0.09 -0.12 -0.32 -0.08 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 15 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 17 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.02 -0.01 -0.02 -0.01 0.48 0.22 -0.45 19 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 -0.11 0.04 -0.02 20 1 0.01 0.02 -0.03 -0.01 0.03 -0.02 0.11 0.04 0.02 21 1 -0.02 0.00 -0.02 -0.01 0.02 -0.01 -0.48 0.22 0.45 22 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 23 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4291 3102.2419 3115.5168 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1823 6.2505 IR Inten -- 28.7443 3.3898 9.6815 Atom AN X Y Z X Y Z X Y Z 1 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.02 -0.04 -0.06 0.02 -0.01 0.06 -0.02 0.01 14 6 0.03 -0.02 -0.04 0.06 0.02 0.01 0.06 0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.47 -0.21 0.44 0.06 0.04 -0.07 -0.11 -0.06 0.12 19 1 0.17 -0.06 0.04 0.62 -0.25 0.21 -0.60 0.25 -0.21 20 1 0.17 0.06 0.04 -0.62 -0.25 -0.21 -0.60 -0.25 -0.21 21 1 -0.47 0.21 0.44 -0.06 0.04 0.07 -0.11 0.06 0.12 22 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7163 3184.7959 3195.2582 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5729 IR Inten -- 1.0197 7.2280 15.7541 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 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 -0.03 0.04 0.02 -0.02 0.03 -0.01 0.01 -0.02 11 6 -0.03 -0.03 -0.04 0.02 0.02 0.03 0.01 0.01 0.02 12 6 0.00 0.02 0.00 0.00 -0.04 0.00 -0.01 0.06 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 0.02 0.00 0.00 0.04 0.00 0.01 0.06 0.00 16 1 0.03 -0.29 -0.03 -0.06 0.50 0.05 0.08 -0.63 -0.06 17 1 0.32 0.32 0.46 -0.24 -0.24 -0.35 -0.15 -0.14 -0.21 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.01 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 20 1 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.03 -0.29 0.03 -0.06 -0.50 0.05 -0.08 -0.63 0.06 23 1 -0.32 0.32 -0.46 -0.24 0.24 -0.35 0.15 -0.14 0.21 61 62 63 A A A Frequencies -- 3201.7729 3266.1792 3279.3029 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8491 6.9618 IR Inten -- 13.3751 1.4663 0.0036 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.20 -0.42 0.53 0.20 -0.42 0.53 5 1 0.00 0.00 0.00 -0.20 -0.42 -0.53 0.20 0.42 0.53 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.04 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 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.48 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 -0.48 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 23 1 0.25 -0.25 0.36 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 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: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.136072104.247622731.84439 X 1.00000 0.00000 -0.00014 Y 0.00000 1.00000 0.00000 Z 0.00014 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19588 0.85767 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.0 (Joules/Mol) 113.76648 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.52 156.96 195.25 232.51 261.30 (Kelvin) 321.50 342.33 524.03 585.41 596.09 759.62 804.53 852.29 865.24 902.96 1019.64 1054.06 1070.86 1100.65 1190.11 1205.97 1206.60 1257.12 1285.04 1291.70 1310.01 1376.97 1411.63 1418.15 1472.68 1477.11 1516.69 1537.83 1546.58 1603.31 1699.85 1707.30 1774.49 1823.81 1854.57 1895.08 1931.31 1971.06 2022.85 2057.84 2128.35 2192.68 2209.52 2241.01 2286.77 2657.28 2741.23 4367.07 4391.76 4463.43 4482.53 4566.26 4582.21 4597.26 4606.63 4699.30 4718.18 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.094 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192136D-66 -66.716392 -153.620171 Total V=0 0.473065D+17 16.674921 38.395424 Vib (Bot) 0.195121D-80 -80.709695 -185.840941 Vib (Bot) 1 0.388574D+01 0.589474 1.357314 Vib (Bot) 2 0.187781D+01 0.273652 0.630107 Vib (Bot) 3 0.150008D+01 0.176115 0.405520 Vib (Bot) 4 0.125039D+01 0.097045 0.223455 Vib (Bot) 5 0.110532D+01 0.043488 0.100135 Vib (Bot) 6 0.883934D+00 -0.053580 -0.123372 Vib (Bot) 7 0.824869D+00 -0.083615 -0.192531 Vib (Bot) 8 0.501819D+00 -0.299453 -0.689516 Vib (Bot) 9 0.435843D+00 -0.360670 -0.830473 Vib (Bot) 10 0.425651D+00 -0.370946 -0.854135 Vib (Bot) 11 0.303492D+00 -0.517853 -1.192401 Vib (Bot) 12 0.278171D+00 -0.555687 -1.279518 Vib (Bot) 13 0.254048D+00 -0.595085 -1.370233 Vib (Bot) 14 0.247948D+00 -0.605639 -1.394534 Vib (V=0) 0.480416D+03 2.681618 6.174653 Vib (V=0) 1 0.441778D+01 0.645204 1.485637 Vib (V=0) 2 0.244324D+01 0.387966 0.893324 Vib (V=0) 3 0.208122D+01 0.318317 0.732953 Vib (V=0) 4 0.184665D+01 0.266385 0.613374 Vib (V=0) 5 0.171315D+01 0.233795 0.538334 Vib (V=0) 6 0.151555D+01 0.180570 0.415778 Vib (V=0) 7 0.146458D+01 0.165712 0.381566 Vib (V=0) 8 0.120839D+01 0.082209 0.189292 Vib (V=0) 9 0.116329D+01 0.065690 0.151256 Vib (V=0) 10 0.115664D+01 0.063199 0.145521 Vib (V=0) 11 0.108490D+01 0.035389 0.081487 Vib (V=0) 12 0.107217D+01 0.030264 0.069685 Vib (V=0) 13 0.106084D+01 0.025649 0.059060 Vib (V=0) 14 0.105810D+01 0.024528 0.056477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105436D+07 6.022987 13.868440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005602 0.000000004 0.000005985 2 6 -0.000001390 -0.000001744 -0.000000099 3 6 -0.000001379 0.000001744 -0.000000083 4 1 -0.000003388 0.000000160 0.000000614 5 1 -0.000003388 -0.000000160 0.000000613 6 6 0.000002413 0.000001246 0.000002450 7 8 -0.000000616 -0.000000623 0.000001769 8 6 0.000002422 -0.000001249 0.000002447 9 8 -0.000000614 0.000000623 0.000001766 10 6 0.000000465 0.000000632 -0.000002221 11 6 0.000000460 -0.000000627 -0.000002204 12 6 0.000000667 0.000000014 0.000000030 13 6 0.000001771 0.000001549 -0.000001210 14 6 0.000001780 -0.000001540 -0.000001215 15 6 0.000000658 -0.000000026 0.000000049 16 1 0.000000217 0.000000298 -0.000000779 17 1 -0.000001539 0.000000057 -0.000002688 18 1 0.000002462 -0.000000024 -0.000001663 19 1 0.000001732 -0.000000673 0.000000783 20 1 0.000001731 0.000000674 0.000000795 21 1 0.000002464 0.000000021 -0.000001666 22 1 0.000000217 -0.000000297 -0.000000781 23 1 -0.000001544 -0.000000056 -0.000002689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005985 RMS 0.000001736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002916 RMS 0.000000614 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02285 0.02598 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05815 Eigenvalues --- 0.06218 0.07299 0.07360 0.08267 0.08858 Eigenvalues --- 0.09446 0.10769 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23430 Eigenvalues --- 0.24005 0.25082 0.25557 0.26362 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33404 0.34284 Eigenvalues --- 0.34289 0.34509 0.35676 0.35821 0.35945 Eigenvalues --- 0.35994 0.37651 0.37710 0.40601 0.41698 Eigenvalues --- 0.44486 0.90755 0.91721 Eigenvectors required to have negative eigenvalues: R9 R6 D6 D8 D55 1 -0.56494 -0.56494 -0.14566 0.14566 0.13615 D49 D79 D63 D52 D58 1 -0.13615 0.12922 -0.12922 -0.12454 0.12454 Angle between quadratic step and forces= 56.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R2 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R3 2.64165 0.00000 0.00000 0.00001 0.00001 2.64165 R4 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R6 4.32855 0.00000 0.00000 0.00000 0.00000 4.32855 R7 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R8 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R9 4.32855 0.00000 0.00000 0.00000 0.00000 4.32855 R10 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R11 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R12 2.65213 0.00000 0.00000 0.00000 0.00000 2.65213 R13 2.62938 0.00000 0.00000 0.00000 0.00000 2.62938 R14 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R15 2.62938 0.00000 0.00000 0.00000 0.00000 2.62938 R16 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R17 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R18 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R19 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R20 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R21 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R22 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R23 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R24 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R25 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 A1 1.89920 0.00000 0.00000 -0.00001 -0.00001 1.89919 A2 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A3 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A4 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A5 2.08130 0.00000 0.00000 -0.00001 -0.00001 2.08129 A6 1.58854 0.00000 0.00000 0.00001 0.00001 1.58856 A7 1.73301 0.00000 0.00000 0.00002 0.00002 1.73302 A8 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A9 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A10 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A11 2.08130 0.00000 0.00000 -0.00001 -0.00001 2.08129 A12 1.58854 0.00000 0.00000 0.00001 0.00001 1.58856 A13 1.73301 0.00000 0.00000 0.00002 0.00002 1.73302 A14 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A15 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A16 2.27665 0.00000 0.00000 0.00000 0.00000 2.27664 A17 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A18 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A19 2.27665 0.00000 0.00000 0.00000 0.00000 2.27664 A20 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A21 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A22 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A23 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A24 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A25 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A26 1.65436 0.00000 0.00000 0.00001 0.00001 1.65437 A27 1.73073 0.00000 0.00000 -0.00001 -0.00001 1.73072 A28 1.71669 0.00000 0.00000 0.00001 0.00001 1.71669 A29 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A30 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A31 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A32 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A33 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A34 1.93407 0.00000 0.00000 0.00001 0.00001 1.93408 A35 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A36 1.94926 0.00000 0.00000 -0.00001 -0.00001 1.94925 A37 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A38 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A39 1.94926 0.00000 0.00000 -0.00001 -0.00001 1.94925 A40 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A41 1.93407 0.00000 0.00000 0.00001 0.00001 1.93408 A42 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A43 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A44 1.65436 0.00000 0.00000 0.00001 0.00001 1.65437 A45 1.73073 0.00000 0.00000 -0.00001 -0.00001 1.73072 A46 1.71669 0.00000 0.00000 0.00001 0.00001 1.71669 A47 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A48 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A49 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 D1 -0.12233 0.00000 0.00000 0.00001 0.00001 -0.12233 D2 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D3 0.12233 0.00000 0.00000 -0.00001 -0.00001 0.12233 D4 -3.03854 0.00000 0.00000 0.00002 0.00002 -3.03852 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.61593 0.00000 0.00000 -0.00004 -0.00004 2.61590 D7 -1.82122 0.00000 0.00000 -0.00002 -0.00002 -1.82124 D8 -2.61593 0.00000 0.00000 0.00004 0.00004 -2.61590 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.84603 0.00000 0.00000 0.00002 0.00002 1.84605 D11 1.82122 0.00000 0.00000 0.00002 0.00002 1.82124 D12 -1.84603 0.00000 0.00000 -0.00002 -0.00002 -1.84605 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.07445 0.00000 0.00000 0.00000 0.00000 -0.07445 D15 3.08874 0.00000 0.00000 -0.00002 -0.00002 3.08872 D16 -2.73467 0.00000 0.00000 0.00003 0.00003 -2.73464 D17 0.42852 0.00000 0.00000 0.00001 0.00001 0.42852 D18 1.86522 0.00000 0.00000 0.00001 0.00001 1.86523 D19 -1.25477 0.00000 0.00000 -0.00002 -0.00002 -1.25479 D20 -1.01528 0.00000 0.00000 0.00001 0.00001 -1.01528 D21 1.09235 0.00000 0.00000 0.00000 0.00000 1.09235 D22 -3.12588 0.00000 0.00000 0.00000 0.00000 -3.12588 D23 1.23155 0.00000 0.00000 0.00001 0.00001 1.23156 D24 -2.94401 0.00000 0.00000 0.00001 0.00001 -2.94400 D25 -0.87905 0.00000 0.00000 0.00001 0.00001 -0.87905 D26 -2.95943 0.00000 0.00000 0.00000 0.00000 -2.95943 D27 -0.85180 0.00000 0.00000 0.00000 0.00000 -0.85180 D28 1.21315 0.00000 0.00000 0.00000 0.00000 1.21315 D29 0.07445 0.00000 0.00000 0.00000 0.00000 0.07445 D30 -3.08874 0.00000 0.00000 0.00002 0.00002 -3.08872 D31 2.73468 0.00000 0.00000 -0.00003 -0.00003 2.73464 D32 -0.42852 0.00000 0.00000 -0.00001 -0.00001 -0.42852 D33 -1.86522 0.00000 0.00000 -0.00001 -0.00001 -1.86523 D34 1.25477 0.00000 0.00000 0.00002 0.00002 1.25479 D35 1.01528 0.00000 0.00000 -0.00001 -0.00001 1.01528 D36 -1.09235 0.00000 0.00000 0.00000 0.00000 -1.09235 D37 3.12588 0.00000 0.00000 0.00000 0.00000 3.12588 D38 -1.23155 0.00000 0.00000 -0.00001 -0.00001 -1.23156 D39 2.94401 0.00000 0.00000 -0.00001 -0.00001 2.94400 D40 0.87905 0.00000 0.00000 -0.00001 -0.00001 0.87905 D41 2.95943 0.00000 0.00000 0.00000 0.00000 2.95943 D42 0.85180 0.00000 0.00000 0.00000 0.00000 0.85180 D43 -1.21315 0.00000 0.00000 0.00000 0.00000 -1.21315 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.89053 0.00000 0.00000 -0.00001 -0.00001 -2.89053 D46 2.89053 0.00000 0.00000 0.00001 0.00001 2.89053 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.18206 0.00000 0.00000 -0.00001 -0.00001 1.18205 D49 -0.62119 0.00000 0.00000 0.00000 0.00000 -0.62120 D50 2.97007 0.00000 0.00000 0.00001 0.00001 2.97008 D51 -1.70710 0.00000 0.00000 -0.00001 -0.00001 -1.70712 D52 2.77283 0.00000 0.00000 -0.00001 -0.00001 2.77282 D53 0.08091 0.00000 0.00000 0.00000 0.00000 0.08092 D54 -1.18206 0.00000 0.00000 0.00001 0.00001 -1.18205 D55 0.62119 0.00000 0.00000 0.00000 0.00000 0.62120 D56 -2.97007 0.00000 0.00000 -0.00001 -0.00001 -2.97008 D57 1.70710 0.00000 0.00000 0.00002 0.00002 1.70712 D58 -2.77283 0.00000 0.00000 0.00001 0.00001 -2.77282 D59 -0.08091 0.00000 0.00000 0.00000 0.00000 -0.08092 D60 1.17161 0.00000 0.00000 0.00001 0.00001 1.17162 D61 -3.02098 0.00000 0.00000 0.00001 0.00001 -3.02097 D62 -1.02915 0.00000 0.00000 0.00001 0.00001 -1.02914 D63 -0.58791 0.00000 0.00000 0.00000 0.00000 -0.58792 D64 1.50269 0.00000 0.00000 0.00000 0.00000 1.50268 D65 -2.78868 0.00000 0.00000 0.00000 0.00000 -2.78868 D66 2.98792 0.00000 0.00000 0.00001 0.00001 2.98793 D67 -1.20467 0.00000 0.00000 0.00001 0.00001 -1.20466 D68 0.78715 0.00000 0.00000 0.00001 0.00001 0.78717 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.19260 0.00000 0.00000 0.00000 0.00000 -2.19260 D71 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 D72 -2.06246 0.00000 0.00000 0.00000 0.00000 -2.06246 D73 2.02813 0.00000 0.00000 0.00000 0.00000 2.02813 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.19260 0.00000 0.00000 0.00000 0.00000 2.19260 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -2.02813 0.00000 0.00000 0.00000 0.00000 -2.02813 D78 -1.17161 0.00000 0.00000 -0.00001 -0.00001 -1.17162 D79 0.58791 0.00000 0.00000 0.00000 0.00000 0.58792 D80 -2.98792 0.00000 0.00000 -0.00001 -0.00001 -2.98793 D81 1.02915 0.00000 0.00000 -0.00001 -0.00001 1.02914 D82 2.78868 0.00000 0.00000 0.00000 0.00000 2.78868 D83 -0.78715 0.00000 0.00000 -0.00001 -0.00001 -0.78717 D84 3.02098 0.00000 0.00000 -0.00001 -0.00001 3.02097 D85 -1.50269 0.00000 0.00000 0.00000 0.00000 -1.50268 D86 1.20467 0.00000 0.00000 -0.00001 -0.00001 1.20466 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.649345D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4002 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0801 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4794 -DE/DX = 0.0 ! ! R6 R(2,15) 2.2906 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0801 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4794 -DE/DX = 0.0 ! ! R9 R(3,12) 2.2906 -DE/DX = 0.0 ! ! R10 R(6,7) 1.2021 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2021 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4034 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3914 -DE/DX = 0.0 ! ! R14 R(10,23) 1.0877 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3914 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0877 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5145 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5584 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0979 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0935 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5145 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0935 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0979 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0875 -DE/DX = 0.0 ! ! A1 A(6,1,8) 108.816 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.385 -DE/DX = 0.0 ! ! A3 A(3,2,8) 107.2878 -DE/DX = 0.0 ! ! A4 A(3,2,15) 106.9637 -DE/DX = 0.0 ! ! A5 A(4,2,8) 119.2499 -DE/DX = 0.0 ! ! A6 A(4,2,15) 91.0168 -DE/DX = 0.0 ! ! A7 A(8,2,15) 99.2939 -DE/DX = 0.0 ! ! A8 A(2,3,5) 126.385 -DE/DX = 0.0 ! ! A9 A(2,3,6) 107.2878 -DE/DX = 0.0 ! ! A10 A(2,3,12) 106.9637 -DE/DX = 0.0 ! ! A11 A(5,3,6) 119.2499 -DE/DX = 0.0 ! ! A12 A(5,3,12) 91.0168 -DE/DX = 0.0 ! ! A13 A(6,3,12) 99.2939 -DE/DX = 0.0 ! ! A14 A(1,6,3) 108.0559 -DE/DX = 0.0 ! ! A15 A(1,6,7) 121.4905 -DE/DX = 0.0 ! ! A16 A(3,6,7) 130.4422 -DE/DX = 0.0 ! ! A17 A(1,8,2) 108.0559 -DE/DX = 0.0 ! ! A18 A(1,8,9) 121.4905 -DE/DX = 0.0 ! ! A19 A(2,8,9) 130.4422 -DE/DX = 0.0 ! ! A20 A(11,10,15) 118.5758 -DE/DX = 0.0 ! ! A21 A(11,10,23) 119.6477 -DE/DX = 0.0 ! ! A22 A(15,10,23) 120.1774 -DE/DX = 0.0 ! ! A23 A(10,11,12) 118.5758 -DE/DX = 0.0 ! ! A24 A(10,11,17) 119.6477 -DE/DX = 0.0 ! ! A25 A(12,11,17) 120.1774 -DE/DX = 0.0 ! ! A26 A(3,12,11) 94.7878 -DE/DX = 0.0 ! ! A27 A(3,12,13) 99.1635 -DE/DX = 0.0 ! ! A28 A(3,12,16) 98.3589 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.3299 -DE/DX = 0.0 ! ! A30 A(11,12,16) 119.6434 -DE/DX = 0.0 ! ! A31 A(13,12,16) 116.1111 -DE/DX = 0.0 ! ! A32 A(12,13,14) 112.8479 -DE/DX = 0.0 ! ! A33 A(12,13,18) 106.4402 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.8143 -DE/DX = 0.0 ! ! A35 A(14,13,18) 109.2161 -DE/DX = 0.0 ! ! A36 A(14,13,19) 111.6843 -DE/DX = 0.0 ! ! A37 A(18,13,19) 105.4168 -DE/DX = 0.0 ! ! A38 A(13,14,15) 112.8479 -DE/DX = 0.0 ! ! A39 A(13,14,20) 111.6843 -DE/DX = 0.0 ! ! A40 A(13,14,21) 109.2161 -DE/DX = 0.0 ! ! A41 A(15,14,20) 110.8143 -DE/DX = 0.0 ! ! A42 A(15,14,21) 106.4402 -DE/DX = 0.0 ! ! A43 A(20,14,21) 105.4168 -DE/DX = 0.0 ! ! A44 A(2,15,10) 94.7878 -DE/DX = 0.0 ! ! A45 A(2,15,14) 99.1634 -DE/DX = 0.0 ! ! A46 A(2,15,22) 98.3589 -DE/DX = 0.0 ! ! A47 A(10,15,14) 119.3299 -DE/DX = 0.0 ! ! A48 A(10,15,22) 119.6434 -DE/DX = 0.0 ! ! A49 A(14,15,22) 116.1111 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -7.0092 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 174.0953 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 7.0092 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -174.0953 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 149.882 -DE/DX = 0.0 ! ! D7 D(4,2,3,12) -104.3483 -DE/DX = 0.0 ! ! D8 D(8,2,3,5) -149.882 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,12) 105.7697 -DE/DX = 0.0 ! ! D11 D(15,2,3,5) 104.3483 -DE/DX = 0.0 ! ! D12 D(15,2,3,6) -105.7697 -DE/DX = 0.0 ! ! D13 D(15,2,3,12) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,8,1) -4.2657 -DE/DX = 0.0 ! ! D15 D(3,2,8,9) 176.9719 -DE/DX = 0.0 ! ! D16 D(4,2,8,1) -156.6853 -DE/DX = 0.0 ! ! D17 D(4,2,8,9) 24.5523 -DE/DX = 0.0 ! ! D18 D(15,2,8,1) 106.8693 -DE/DX = 0.0 ! ! D19 D(15,2,8,9) -71.8931 -DE/DX = 0.0 ! ! D20 D(3,2,15,10) -58.1714 -DE/DX = 0.0 ! ! D21 D(3,2,15,14) 62.587 -DE/DX = 0.0 ! ! D22 D(3,2,15,22) -179.0999 -DE/DX = 0.0 ! ! D23 D(4,2,15,10) 70.5625 -DE/DX = 0.0 ! ! D24 D(4,2,15,14) -168.6792 -DE/DX = 0.0 ! ! D25 D(4,2,15,22) -50.366 -DE/DX = 0.0 ! ! D26 D(8,2,15,10) -169.563 -DE/DX = 0.0 ! ! D27 D(8,2,15,14) -48.8047 -DE/DX = 0.0 ! ! D28 D(8,2,15,22) 69.5085 -DE/DX = 0.0 ! ! D29 D(2,3,6,1) 4.2657 -DE/DX = 0.0 ! ! D30 D(2,3,6,7) -176.9719 -DE/DX = 0.0 ! ! D31 D(5,3,6,1) 156.6853 -DE/DX = 0.0 ! ! D32 D(5,3,6,7) -24.5523 -DE/DX = 0.0 ! ! D33 D(12,3,6,1) -106.8693 -DE/DX = 0.0 ! ! D34 D(12,3,6,7) 71.8931 -DE/DX = 0.0 ! ! D35 D(2,3,12,11) 58.1714 -DE/DX = 0.0 ! ! D36 D(2,3,12,13) -62.5869 -DE/DX = 0.0 ! ! D37 D(2,3,12,16) 179.0999 -DE/DX = 0.0 ! ! D38 D(5,3,12,11) -70.5625 -DE/DX = 0.0 ! ! D39 D(5,3,12,13) 168.6792 -DE/DX = 0.0 ! ! D40 D(5,3,12,16) 50.366 -DE/DX = 0.0 ! ! D41 D(6,3,12,11) 169.563 -DE/DX = 0.0 ! ! D42 D(6,3,12,13) 48.8047 -DE/DX = 0.0 ! ! D43 D(6,3,12,16) -69.5085 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) -165.615 -DE/DX = 0.0 ! ! D46 D(23,10,11,12) 165.615 -DE/DX = 0.0 ! ! D47 D(23,10,11,17) 0.0 -DE/DX = 0.0 ! ! D48 D(11,10,15,2) 67.7269 -DE/DX = 0.0 ! ! D49 D(11,10,15,14) -35.5918 -DE/DX = 0.0 ! ! D50 D(11,10,15,22) 170.1727 -DE/DX = 0.0 ! ! D51 D(23,10,15,2) -97.8098 -DE/DX = 0.0 ! ! D52 D(23,10,15,14) 158.8716 -DE/DX = 0.0 ! ! D53 D(23,10,15,22) 4.6361 -DE/DX = 0.0 ! ! D54 D(10,11,12,3) -67.7269 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 35.5918 -DE/DX = 0.0 ! ! D56 D(10,11,12,16) -170.1727 -DE/DX = 0.0 ! ! D57 D(17,11,12,3) 97.8097 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -158.8716 -DE/DX = 0.0 ! ! D59 D(17,11,12,16) -4.6361 -DE/DX = 0.0 ! ! D60 D(3,12,13,14) 67.1284 -DE/DX = 0.0 ! ! D61 D(3,12,13,18) -173.0892 -DE/DX = 0.0 ! ! D62 D(3,12,13,19) -58.9662 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) -33.6849 -DE/DX = 0.0 ! ! D64 D(11,12,13,18) 86.0975 -DE/DX = 0.0 ! ! D65 D(11,12,13,19) -159.7795 -DE/DX = 0.0 ! ! D66 D(16,12,13,14) 171.1952 -DE/DX = 0.0 ! ! D67 D(16,12,13,18) -69.0223 -DE/DX = 0.0 ! ! D68 D(16,12,13,19) 45.1006 -DE/DX = 0.0 ! ! D69 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D70 D(12,13,14,20) -125.6265 -DE/DX = 0.0 ! ! D71 D(12,13,14,21) 118.1702 -DE/DX = 0.0 ! ! D72 D(18,13,14,15) -118.1701 -DE/DX = 0.0 ! ! D73 D(18,13,14,20) 116.2034 -DE/DX = 0.0 ! ! D74 D(18,13,14,21) 0.0 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 125.6265 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D77 D(19,13,14,21) -116.2033 -DE/DX = 0.0 ! ! D78 D(13,14,15,2) -67.1284 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 33.6849 -DE/DX = 0.0 ! ! D80 D(13,14,15,22) -171.1952 -DE/DX = 0.0 ! ! D81 D(20,14,15,2) 58.9662 -DE/DX = 0.0 ! ! D82 D(20,14,15,10) 159.7795 -DE/DX = 0.0 ! ! 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YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 27 minutes 45.2 seconds. File lengths (MBytes): RWF= 143 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 16 21:23:51 2010.