Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42539/Gau-15855.inp -scrdir=/home/scan-user-1/run/42539/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 15856. 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 25-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5387815.cx1/rwf --------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25643 1.34624 0.23958 C -1.25651 -1.34641 0.23923 C -0.96735 -0.68673 1.47423 C -0.96727 0.68623 1.4744 H -1.13315 2.42635 0.20164 H -1.13333 -2.42653 0.20103 H -0.576 -1.24824 2.31826 H -0.57581 1.24748 2.31855 C -2.40149 0.779 -0.58631 H -2.36498 1.17473 -1.60673 H -3.33848 1.14656 -0.14893 C -2.40133 -0.77882 -0.58678 H -3.33842 -1.14693 -0.15009 H -2.36432 -1.17392 -1.60739 O 2.09701 0.00014 0.35087 C 1.51364 -1.14547 -0.20103 C 1.51343 1.14564 -0.20107 C 0.32812 -0.71923 -0.98781 O 1.95826 -2.24159 0.00739 C 0.32798 0.71915 -0.9878 O 1.95788 2.24183 0.00729 H 0.06143 -1.31293 -1.85532 H 0.06108 1.31282 -1.85531 The following ModRedundant input section has been read: B 2 18 D B 1 20 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4297 estimate D2E/DX2 ! ! R2 R(1,5) 1.0878 estimate D2E/DX2 ! ! R3 R(1,9) 1.5215 estimate D2E/DX2 ! ! R4 R(1,20) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,23) 2.475 estimate D2E/DX2 ! ! R6 R(2,3) 1.4297 estimate D2E/DX2 ! ! R7 R(2,6) 1.0878 estimate D2E/DX2 ! ! R8 R(2,12) 1.5215 estimate D2E/DX2 ! ! R9 R(2,18) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,22) 2.4749 estimate D2E/DX2 ! ! R11 R(3,4) 1.373 estimate D2E/DX2 ! ! R12 R(3,7) 1.0867 estimate D2E/DX2 ! ! R13 R(4,8) 1.0867 estimate D2E/DX2 ! ! R14 R(5,20) 2.5425 estimate D2E/DX2 ! ! R15 R(6,18) 2.5425 estimate D2E/DX2 ! ! R16 R(9,10) 1.0951 estimate D2E/DX2 ! ! R17 R(9,11) 1.0974 estimate D2E/DX2 ! ! R18 R(9,12) 1.5578 estimate D2E/DX2 ! ! R19 R(12,13) 1.0974 estimate D2E/DX2 ! ! R20 R(12,14) 1.095 estimate D2E/DX2 ! ! R21 R(15,16) 1.3991 estimate D2E/DX2 ! ! R22 R(15,17) 1.3991 estimate D2E/DX2 ! ! R23 R(16,18) 1.4853 estimate D2E/DX2 ! ! R24 R(16,19) 1.2011 estimate D2E/DX2 ! ! R25 R(17,20) 1.4853 estimate D2E/DX2 ! ! R26 R(17,21) 1.2011 estimate D2E/DX2 ! ! R27 R(18,20) 1.4384 estimate D2E/DX2 ! ! R28 R(18,22) 1.0845 estimate D2E/DX2 ! ! R29 R(20,23) 1.0846 estimate D2E/DX2 ! ! A1 A(4,1,5) 117.7486 estimate D2E/DX2 ! ! A2 A(4,1,9) 116.675 estimate D2E/DX2 ! ! A3 A(4,1,20) 102.3773 estimate D2E/DX2 ! ! A4 A(4,1,23) 128.1087 estimate D2E/DX2 ! ! A5 A(5,1,9) 115.8835 estimate D2E/DX2 ! ! A6 A(5,1,23) 85.6154 estimate D2E/DX2 ! ! A7 A(9,1,20) 98.0029 estimate D2E/DX2 ! ! A8 A(9,1,23) 86.3385 estimate D2E/DX2 ! ! A9 A(3,2,6) 117.749 estimate D2E/DX2 ! ! A10 A(3,2,12) 116.6798 estimate D2E/DX2 ! ! A11 A(3,2,18) 102.3749 estimate D2E/DX2 ! ! A12 A(3,2,22) 128.1056 estimate D2E/DX2 ! ! A13 A(6,2,12) 115.8836 estimate D2E/DX2 ! ! A14 A(6,2,22) 85.6073 estimate D2E/DX2 ! ! A15 A(12,2,18) 97.9978 estimate D2E/DX2 ! ! A16 A(12,2,22) 86.3408 estimate D2E/DX2 ! ! A17 A(2,3,4) 117.4861 estimate D2E/DX2 ! ! A18 A(2,3,7) 120.3556 estimate D2E/DX2 ! ! A19 A(4,3,7) 121.1051 estimate D2E/DX2 ! ! A20 A(1,4,3) 117.4859 estimate D2E/DX2 ! ! A21 A(1,4,8) 120.3559 estimate D2E/DX2 ! ! A22 A(3,4,8) 121.1051 estimate D2E/DX2 ! ! A23 A(1,9,10) 110.2422 estimate D2E/DX2 ! ! A24 A(1,9,11) 107.5384 estimate D2E/DX2 ! ! A25 A(1,9,12) 111.8942 estimate D2E/DX2 ! ! A26 A(10,9,11) 106.1892 estimate D2E/DX2 ! ! A27 A(10,9,12) 111.1674 estimate D2E/DX2 ! ! A28 A(11,9,12) 109.581 estimate D2E/DX2 ! ! A29 A(2,12,9) 111.8983 estimate D2E/DX2 ! ! A30 A(2,12,13) 107.5372 estimate D2E/DX2 ! ! A31 A(2,12,14) 110.2398 estimate D2E/DX2 ! ! A32 A(9,12,13) 109.5863 estimate D2E/DX2 ! ! A33 A(9,12,14) 111.1674 estimate D2E/DX2 ! ! A34 A(13,12,14) 106.1828 estimate D2E/DX2 ! ! A35 A(16,15,17) 109.9305 estimate D2E/DX2 ! ! A36 A(15,16,18) 107.8659 estimate D2E/DX2 ! ! A37 A(15,16,19) 121.6328 estimate D2E/DX2 ! ! A38 A(18,16,19) 130.4871 estimate D2E/DX2 ! ! A39 A(15,17,20) 107.8656 estimate D2E/DX2 ! ! A40 A(15,17,21) 121.6324 estimate D2E/DX2 ! ! A41 A(20,17,21) 130.4878 estimate D2E/DX2 ! ! A42 A(2,18,16) 101.9503 estimate D2E/DX2 ! ! A43 A(2,18,20) 107.3722 estimate D2E/DX2 ! ! A44 A(6,18,16) 91.0546 estimate D2E/DX2 ! ! A45 A(6,18,20) 132.1797 estimate D2E/DX2 ! ! A46 A(6,18,22) 82.2454 estimate D2E/DX2 ! ! A47 A(16,18,20) 106.6812 estimate D2E/DX2 ! ! A48 A(16,18,22) 117.5738 estimate D2E/DX2 ! ! A49 A(20,18,22) 123.1897 estimate D2E/DX2 ! ! A50 A(1,20,17) 101.9377 estimate D2E/DX2 ! ! A51 A(1,20,18) 107.3789 estimate D2E/DX2 ! ! A52 A(5,20,17) 91.0355 estimate D2E/DX2 ! ! A53 A(5,20,18) 132.1853 estimate D2E/DX2 ! ! A54 A(5,20,23) 82.2549 estimate D2E/DX2 ! ! A55 A(17,20,18) 106.6819 estimate D2E/DX2 ! ! A56 A(17,20,23) 117.5752 estimate D2E/DX2 ! ! A57 A(18,20,23) 123.1889 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -172.3196 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -3.9254 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 42.961 estimate D2E/DX2 ! ! D4 D(9,1,4,8) -148.6448 estimate D2E/DX2 ! ! D5 D(20,1,4,3) -62.6893 estimate D2E/DX2 ! ! D6 D(20,1,4,8) 105.7049 estimate D2E/DX2 ! ! D7 D(23,1,4,3) -64.6905 estimate D2E/DX2 ! ! D8 D(23,1,4,8) 103.7037 estimate D2E/DX2 ! ! D9 D(4,1,9,10) -164.9375 estimate D2E/DX2 ! ! D10 D(4,1,9,11) 79.7096 estimate D2E/DX2 ! ! D11 D(4,1,9,12) -40.6754 estimate D2E/DX2 ! ! D12 D(5,1,9,10) 49.6841 estimate D2E/DX2 ! ! D13 D(5,1,9,11) -65.6688 estimate D2E/DX2 ! ! D14 D(5,1,9,12) 173.9462 estimate D2E/DX2 ! ! D15 D(20,1,9,10) -56.705 estimate D2E/DX2 ! ! D16 D(20,1,9,11) -172.0579 estimate D2E/DX2 ! ! D17 D(20,1,9,12) 67.5571 estimate D2E/DX2 ! ! D18 D(23,1,9,10) -33.6431 estimate D2E/DX2 ! ! D19 D(23,1,9,11) -148.996 estimate D2E/DX2 ! ! D20 D(23,1,9,12) 90.619 estimate D2E/DX2 ! ! D21 D(4,1,20,17) -56.2668 estimate D2E/DX2 ! ! D22 D(4,1,20,18) 55.6715 estimate D2E/DX2 ! ! D23 D(9,1,20,17) -175.9356 estimate D2E/DX2 ! ! D24 D(9,1,20,18) -63.9973 estimate D2E/DX2 ! ! D25 D(6,2,3,4) 172.3188 estimate D2E/DX2 ! ! D26 D(6,2,3,7) 3.925 estimate D2E/DX2 ! ! D27 D(12,2,3,4) -42.9531 estimate D2E/DX2 ! ! D28 D(12,2,3,7) 148.653 estimate D2E/DX2 ! ! D29 D(18,2,3,4) 62.6916 estimate D2E/DX2 ! ! D30 D(18,2,3,7) -105.7023 estimate D2E/DX2 ! ! D31 D(22,2,3,4) 64.7041 estimate D2E/DX2 ! ! D32 D(22,2,3,7) -103.6897 estimate D2E/DX2 ! ! D33 D(3,2,12,9) 40.6391 estimate D2E/DX2 ! ! D34 D(3,2,12,13) -79.7542 estimate D2E/DX2 ! ! D35 D(3,2,12,14) 164.9023 estimate D2E/DX2 ! ! D36 D(6,2,12,9) -173.974 estimate D2E/DX2 ! ! D37 D(6,2,12,13) 65.6327 estimate D2E/DX2 ! ! D38 D(6,2,12,14) -49.7107 estimate D2E/DX2 ! ! D39 D(18,2,12,9) -67.5892 estimate D2E/DX2 ! ! D40 D(18,2,12,13) 172.0176 estimate D2E/DX2 ! ! D41 D(18,2,12,14) 56.6741 estimate D2E/DX2 ! ! D42 D(22,2,12,9) -90.6548 estimate D2E/DX2 ! ! D43 D(22,2,12,13) 148.952 estimate D2E/DX2 ! ! D44 D(22,2,12,14) 33.6085 estimate D2E/DX2 ! ! D45 D(3,2,18,16) 56.2452 estimate D2E/DX2 ! ! D46 D(3,2,18,20) -55.6953 estimate D2E/DX2 ! ! D47 D(12,2,18,16) 175.9167 estimate D2E/DX2 ! ! D48 D(12,2,18,20) 63.9763 estimate D2E/DX2 ! ! D49 D(2,3,4,1) 0.0034 estimate D2E/DX2 ! ! D50 D(2,3,4,8) -168.2989 estimate D2E/DX2 ! ! D51 D(7,3,4,1) 168.3054 estimate D2E/DX2 ! ! D52 D(7,3,4,8) 0.003 estimate D2E/DX2 ! ! D53 D(1,9,12,2) 0.0235 estimate D2E/DX2 ! ! D54 D(1,9,12,13) 119.2149 estimate D2E/DX2 ! ! D55 D(1,9,12,14) -123.72 estimate D2E/DX2 ! ! D56 D(10,9,12,2) 123.7673 estimate D2E/DX2 ! ! D57 D(10,9,12,13) -117.0414 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0237 estimate D2E/DX2 ! ! D59 D(11,9,12,2) -119.1632 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0282 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 117.0933 estimate D2E/DX2 ! ! D62 D(17,15,16,18) -9.9009 estimate D2E/DX2 ! ! D63 D(17,15,16,19) 171.3345 estimate D2E/DX2 ! ! D64 D(16,15,17,20) 9.9025 estimate D2E/DX2 ! ! D65 D(16,15,17,21) -171.3327 estimate D2E/DX2 ! ! D66 D(15,16,18,2) -106.546 estimate D2E/DX2 ! ! D67 D(15,16,18,6) -129.0453 estimate D2E/DX2 ! ! D68 D(15,16,18,20) 5.913 estimate D2E/DX2 ! ! D69 D(15,16,18,22) 149.155 estimate D2E/DX2 ! ! D70 D(19,16,18,2) 72.0709 estimate D2E/DX2 ! ! D71 D(19,16,18,6) 49.5716 estimate D2E/DX2 ! ! D72 D(19,16,18,20) -175.4701 estimate D2E/DX2 ! ! D73 D(19,16,18,22) -32.2281 estimate D2E/DX2 ! ! D74 D(15,17,20,1) 106.5444 estimate D2E/DX2 ! ! D75 D(15,17,20,5) 129.0392 estimate D2E/DX2 ! ! D76 D(15,17,20,18) -5.9171 estimate D2E/DX2 ! ! D77 D(15,17,20,23) -149.1604 estimate D2E/DX2 ! ! D78 D(21,17,20,1) -72.0729 estimate D2E/DX2 ! ! D79 D(21,17,20,5) -49.5781 estimate D2E/DX2 ! ! D80 D(21,17,20,18) 175.4657 estimate D2E/DX2 ! ! D81 D(21,17,20,23) 32.2224 estimate D2E/DX2 ! ! D82 D(2,18,20,1) 0.0135 estimate D2E/DX2 ! ! D83 D(2,18,20,5) 1.3995 estimate D2E/DX2 ! ! D84 D(2,18,20,17) 108.6798 estimate D2E/DX2 ! ! D85 D(2,18,20,23) -110.6541 estimate D2E/DX2 ! ! D86 D(6,18,20,1) -1.3595 estimate D2E/DX2 ! ! D87 D(6,18,20,5) 0.0265 estimate D2E/DX2 ! ! D88 D(6,18,20,17) 107.3068 estimate D2E/DX2 ! ! D89 D(6,18,20,23) -112.0271 estimate D2E/DX2 ! ! D90 D(16,18,20,1) -108.6638 estimate D2E/DX2 ! ! D91 D(16,18,20,5) -107.2778 estimate D2E/DX2 ! ! D92 D(16,18,20,17) 0.0025 estimate D2E/DX2 ! ! D93 D(16,18,20,23) 140.6686 estimate D2E/DX2 ! ! D94 D(22,18,20,1) 110.6725 estimate D2E/DX2 ! ! D95 D(22,18,20,5) 112.0584 estimate D2E/DX2 ! ! D96 D(22,18,20,17) -140.6613 estimate D2E/DX2 ! ! D97 D(22,18,20,23) 0.0049 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256433 1.346237 0.239582 2 6 0 -1.256511 -1.346414 0.239234 3 6 0 -0.967345 -0.686735 1.474228 4 6 0 -0.967268 0.686227 1.474397 5 1 0 -1.133146 2.426345 0.201639 6 1 0 -1.133333 -2.426534 0.201026 7 1 0 -0.576001 -1.248239 2.318260 8 1 0 -0.575815 1.247479 2.318548 9 6 0 -2.401490 0.778997 -0.586313 10 1 0 -2.364983 1.174730 -1.606735 11 1 0 -3.338481 1.146562 -0.148927 12 6 0 -2.401326 -0.778816 -0.586777 13 1 0 -3.338421 -1.146933 -0.150087 14 1 0 -2.364315 -1.173922 -1.607387 15 8 0 2.097012 0.000141 0.350874 16 6 0 1.513636 -1.145470 -0.201029 17 6 0 1.513430 1.145635 -0.201071 18 6 0 0.328120 -0.719229 -0.987808 19 8 0 1.958260 -2.241586 0.007391 20 6 0 0.327977 0.719154 -0.987797 21 8 0 1.957884 2.241832 0.007289 22 1 0 0.061430 -1.312929 -1.855322 23 1 0 0.061084 1.312820 -1.855313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.692651 0.000000 3 C 2.396017 1.429686 0.000000 4 C 1.429685 2.396021 1.372962 0.000000 5 H 1.087783 3.774963 3.367230 2.162277 0.000000 6 H 3.774976 1.087792 2.162290 3.367244 4.852879 7 H 3.393405 2.189767 1.086659 2.146475 4.277039 8 H 2.189770 3.393401 2.146475 1.086660 2.486292 9 C 1.521519 2.551446 2.907055 2.512394 2.223358 10 H 2.160367 3.315491 3.861447 3.418423 2.520749 11 H 2.127377 3.271115 3.408503 2.910282 2.573760 12 C 2.551372 1.521534 2.512473 2.907114 3.535949 13 H 3.271454 2.127372 2.910701 3.409074 4.213699 14 H 3.315102 2.160323 3.418366 3.861255 4.213108 15 O 3.615238 3.615493 3.335267 3.335090 4.042605 16 C 3.751803 2.812103 3.028563 3.509565 4.463795 17 C 2.811860 3.751900 3.509765 3.028549 2.967618 18 C 2.878098 2.100011 2.782248 3.117016 3.666705 19 O 4.822928 3.345121 3.623305 4.391231 5.602152 20 C 2.100011 2.877982 3.117042 2.782291 2.542467 21 O 3.344829 4.823032 4.391512 3.623372 3.102625 22 H 3.632705 2.474925 3.540678 4.017695 4.431735 23 H 2.474985 3.632452 4.017677 3.540776 2.626248 6 7 8 9 10 6 H 0.000000 7 H 2.486298 0.000000 8 H 4.277043 2.495718 0.000000 9 C 3.536036 3.984801 3.462771 0.000000 10 H 4.213557 4.947405 4.314424 1.095079 0.000000 11 H 4.213331 4.410598 3.705528 1.097434 1.753195 12 C 2.223379 3.462862 3.984881 1.557813 2.204082 13 H 2.573532 3.705936 4.411276 2.185712 2.908526 14 H 2.520855 4.314429 4.947209 2.204057 2.348652 15 O 4.043060 3.545992 3.545644 4.660628 5.012114 16 C 2.968033 3.274746 4.054661 4.379524 4.733184 17 C 4.464015 4.055045 3.274720 3.950878 4.125388 18 C 2.542451 3.468050 3.951838 3.139531 3.350069 19 O 3.103168 3.570621 4.892499 5.337024 5.741694 20 C 3.666617 3.951940 3.468124 2.759485 2.800476 21 O 5.602392 4.893031 3.570754 4.636420 4.736133 22 H 2.626050 4.222474 4.937910 3.471673 3.483924 23 H 4.431470 4.937977 4.222680 2.821276 2.442675 11 12 13 14 15 11 H 0.000000 12 C 2.185647 0.000000 13 H 2.293495 1.097431 0.000000 14 H 2.908737 1.095045 1.753092 0.000000 15 O 5.577514 4.660580 5.577694 5.011651 0.000000 16 C 5.366485 3.950971 4.852324 4.125186 1.399053 17 C 4.852191 4.379224 5.366463 4.732334 1.399060 18 C 4.198674 2.759394 3.785265 2.799970 2.332068 19 O 6.289630 4.636672 5.410905 4.736251 2.272129 20 C 3.785405 3.139081 4.198394 3.349040 2.332060 21 O 5.410683 5.336660 6.289621 5.740728 2.272132 22 H 4.529931 2.821286 3.807147 2.442342 3.276438 23 H 3.807419 3.470963 4.529328 3.482515 3.276490 16 17 18 19 20 16 C 0.000000 17 C 2.291105 0.000000 18 C 1.485311 2.345557 0.000000 19 O 1.201082 3.422659 2.442405 0.000000 20 C 2.345552 1.485303 1.438384 3.523380 0.000000 21 O 3.422655 1.201083 3.523384 4.483418 2.442405 22 H 2.207630 3.299907 1.084520 2.816037 2.225535 23 H 3.299962 2.207663 2.225556 4.438777 1.084553 21 22 23 21 O 0.000000 22 H 4.438714 0.000000 23 H 2.816061 2.625748 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 6 0 -1.256433 1.346237 0.239582 2 6 0 -1.256511 -1.346414 0.239234 3 6 0 -0.967345 -0.686735 1.474228 4 6 0 -0.967268 0.686227 1.474397 5 1 0 -1.133146 2.426345 0.201639 6 1 0 -1.133333 -2.426534 0.201026 7 1 0 -0.576001 -1.248239 2.318260 8 1 0 -0.575815 1.247479 2.318548 9 6 0 -2.401490 0.778997 -0.586313 10 1 0 -2.364983 1.174730 -1.606735 11 1 0 -3.338481 1.146562 -0.148927 12 6 0 -2.401326 -0.778816 -0.586777 13 1 0 -3.338421 -1.146933 -0.150087 14 1 0 -2.364315 -1.173922 -1.607387 15 8 0 2.097012 0.000141 0.350874 16 6 0 1.513636 -1.145470 -0.201029 17 6 0 1.513430 1.145635 -0.201071 18 6 0 0.328120 -0.719229 -0.987808 19 8 0 1.958260 -2.241586 0.007391 20 6 0 0.327977 0.719154 -0.987797 21 8 0 1.957884 2.241832 0.007289 22 1 0 0.061430 -1.312929 -1.855322 23 1 0 0.061084 1.312820 -1.855313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2353183 0.8474628 0.6453288 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 814.3720631297 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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.689972451 A.U. after 15 cycles Convg = 0.9290D-08 -V/T = 2.0095 ********************************************************************** 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 -- -19.20334 -19.14552 -19.14551 -10.32379 -10.32377 Alpha occ. eigenvalues -- -10.23745 -10.23742 -10.22845 -10.22804 -10.21533 Alpha occ. eigenvalues -- -10.21516 -10.20927 -10.20862 -1.12183 -1.05712 Alpha occ. eigenvalues -- -1.01880 -0.87403 -0.80904 -0.77094 -0.76738 Alpha occ. eigenvalues -- -0.68513 -0.63384 -0.62555 -0.61663 -0.56951 Alpha occ. eigenvalues -- -0.53455 -0.50613 -0.49702 -0.48410 -0.46930 Alpha occ. eigenvalues -- -0.45947 -0.43861 -0.43547 -0.42922 -0.42600 Alpha occ. eigenvalues -- -0.42224 -0.40069 -0.38849 -0.38016 -0.36790 Alpha occ. eigenvalues -- -0.35388 -0.34507 -0.31631 -0.29625 -0.27552 Alpha occ. eigenvalues -- -0.26271 -0.25163 Alpha virt. eigenvalues -- -0.05564 -0.04551 0.00550 0.05713 0.06218 Alpha virt. eigenvalues -- 0.09674 0.10389 0.11186 0.12911 0.13971 Alpha virt. eigenvalues -- 0.14034 0.14946 0.16605 0.17423 0.17679 Alpha virt. eigenvalues -- 0.19567 0.20624 0.22071 0.22462 0.24951 Alpha virt. eigenvalues -- 0.25366 0.27750 0.30596 0.32721 0.36233 Alpha virt. eigenvalues -- 0.39654 0.40726 0.42743 0.44768 0.46506 Alpha virt. eigenvalues -- 0.49335 0.49930 0.52910 0.53869 0.54986 Alpha virt. eigenvalues -- 0.55836 0.55863 0.56454 0.59599 0.59877 Alpha virt. eigenvalues -- 0.61555 0.63502 0.64796 0.65798 0.68185 Alpha virt. eigenvalues -- 0.70285 0.71533 0.73654 0.75029 0.77591 Alpha virt. eigenvalues -- 0.77790 0.78090 0.81364 0.82438 0.82493 Alpha virt. eigenvalues -- 0.82685 0.83893 0.84095 0.85572 0.85622 Alpha virt. eigenvalues -- 0.86458 0.86947 0.90427 0.91089 0.91804 Alpha virt. eigenvalues -- 0.94106 0.94780 0.97099 1.00086 1.02879 Alpha virt. eigenvalues -- 1.03835 1.04313 1.06545 1.08396 1.08736 Alpha virt. eigenvalues -- 1.13544 1.14540 1.18557 1.20839 1.23175 Alpha virt. eigenvalues -- 1.25428 1.30739 1.34373 1.37082 1.37887 Alpha virt. eigenvalues -- 1.42759 1.44735 1.45674 1.46047 1.48144 Alpha virt. eigenvalues -- 1.51558 1.53321 1.55934 1.61295 1.63857 Alpha virt. eigenvalues -- 1.68502 1.72204 1.72352 1.73158 1.75286 Alpha virt. eigenvalues -- 1.77688 1.77962 1.79978 1.81058 1.81727 Alpha virt. eigenvalues -- 1.82504 1.83780 1.85647 1.88967 1.90481 Alpha virt. eigenvalues -- 1.93901 1.94059 1.96503 1.99294 2.01407 Alpha virt. eigenvalues -- 2.01417 2.02721 2.07229 2.09981 2.10788 Alpha virt. eigenvalues -- 2.13940 2.15969 2.21105 2.23657 2.24743 Alpha virt. eigenvalues -- 2.25429 2.29137 2.29376 2.35586 2.35987 Alpha virt. eigenvalues -- 2.36485 2.38825 2.42105 2.43606 2.46484 Alpha virt. eigenvalues -- 2.51166 2.54202 2.58271 2.60325 2.64075 Alpha virt. eigenvalues -- 2.64790 2.67116 2.67478 2.68528 2.71210 Alpha virt. eigenvalues -- 2.72076 2.79889 2.82828 2.86378 2.89111 Alpha virt. eigenvalues -- 2.99178 3.01503 3.02982 3.14277 3.23605 Alpha virt. eigenvalues -- 4.03259 4.08956 4.10468 4.18089 4.27713 Alpha virt. eigenvalues -- 4.33275 4.41114 4.42241 4.50438 4.55615 Alpha virt. eigenvalues -- 4.56108 4.78412 4.93098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989887 -0.020385 -0.044254 0.477449 0.365553 0.000283 2 C -0.020385 4.989844 0.477472 -0.044246 0.000283 0.365554 3 C -0.044254 0.477472 4.905226 0.577457 0.006704 -0.037853 4 C 0.477449 -0.044246 0.577457 4.905280 -0.037853 0.006704 5 H 0.365553 0.000283 0.006704 -0.037853 0.561994 -0.000008 6 H 0.000283 0.365554 -0.037853 0.006704 -0.000008 0.562002 7 H 0.005408 -0.046733 0.372312 -0.044860 -0.000116 -0.005982 8 H -0.046732 0.005407 -0.044857 0.372312 -0.005983 -0.000116 9 C 0.372927 -0.033730 -0.027240 -0.032428 -0.041767 0.004851 10 H -0.033967 0.001331 0.000667 0.004196 -0.001345 -0.000141 11 H -0.035917 0.001542 0.001948 -0.005320 -0.001361 -0.000102 12 C -0.033726 0.372918 -0.032423 -0.027250 0.004852 -0.041768 13 H 0.001546 -0.035909 -0.005314 0.001945 -0.000102 -0.001363 14 H 0.001327 -0.033974 0.004195 0.000667 -0.000141 -0.001341 15 O -0.001890 -0.001886 0.002827 0.002833 0.000068 0.000068 16 C 0.000341 -0.009962 -0.002800 -0.000195 -0.000022 -0.000421 17 C -0.009959 0.000341 -0.000193 -0.002803 -0.000421 -0.000022 18 C -0.021745 0.179957 -0.012861 -0.031474 0.001899 -0.020661 19 O 0.000010 -0.002262 -0.001374 0.000096 0.000000 0.002942 20 C 0.179949 -0.021751 -0.031475 -0.012863 -0.020667 0.001899 21 O -0.002265 0.000010 0.000097 -0.001374 0.002946 0.000000 22 H 0.001350 -0.012600 0.000925 0.000656 -0.000060 -0.000310 23 H -0.012601 0.001350 0.000656 0.000925 -0.000308 -0.000060 7 8 9 10 11 12 1 C 0.005408 -0.046732 0.372927 -0.033967 -0.035917 -0.033726 2 C -0.046733 0.005407 -0.033730 0.001331 0.001542 0.372918 3 C 0.372312 -0.044857 -0.027240 0.000667 0.001948 -0.032423 4 C -0.044860 0.372312 -0.032428 0.004196 -0.005320 -0.027250 5 H -0.000116 -0.005983 -0.041767 -0.001345 -0.001361 0.004852 6 H -0.005982 -0.000116 0.004851 -0.000141 -0.000102 -0.041768 7 H 0.559370 -0.006571 -0.000099 0.000013 -0.000004 0.004534 8 H -0.006571 0.559365 0.004534 -0.000149 -0.000002 -0.000098 9 C -0.000099 0.004534 5.054531 0.365501 0.373813 0.333834 10 H 0.000013 -0.000149 0.365501 0.586265 -0.037093 -0.030051 11 H -0.000004 -0.000002 0.373813 -0.037093 0.574347 -0.032322 12 C 0.004534 -0.000098 0.333834 -0.030051 -0.032322 5.054582 13 H -0.000002 -0.000004 -0.032312 0.004224 -0.010853 0.373810 14 H -0.000149 0.000013 -0.030051 -0.009189 0.004228 0.365496 15 O -0.000205 -0.000205 -0.000017 0.000000 0.000000 -0.000017 16 C 0.001123 -0.000054 0.000111 -0.000018 0.000003 0.001228 17 C -0.000054 0.001123 0.001228 0.000227 -0.000039 0.000111 18 C 0.001375 -0.000054 -0.013182 0.001463 0.000206 -0.020767 19 O 0.000045 0.000001 -0.000001 0.000000 0.000000 0.000088 20 C -0.000054 0.001376 -0.020758 -0.005630 0.002968 -0.013192 21 O 0.000001 0.000045 0.000088 0.000001 -0.000001 -0.000001 22 H -0.000077 0.000008 -0.000222 -0.000268 0.000016 -0.003516 23 H 0.000008 -0.000077 -0.003513 0.004218 0.000034 -0.000223 13 14 15 16 17 18 1 C 0.001546 0.001327 -0.001890 0.000341 -0.009959 -0.021745 2 C -0.035909 -0.033974 -0.001886 -0.009962 0.000341 0.179957 3 C -0.005314 0.004195 0.002827 -0.002800 -0.000193 -0.012861 4 C 0.001945 0.000667 0.002833 -0.000195 -0.002803 -0.031474 5 H -0.000102 -0.000141 0.000068 -0.000022 -0.000421 0.001899 6 H -0.001363 -0.001341 0.000068 -0.000421 -0.000022 -0.020661 7 H -0.000002 -0.000149 -0.000205 0.001123 -0.000054 0.001375 8 H -0.000004 0.000013 -0.000205 -0.000054 0.001123 -0.000054 9 C -0.032312 -0.030051 -0.000017 0.000111 0.001228 -0.013182 10 H 0.004224 -0.009189 0.000000 -0.000018 0.000227 0.001463 11 H -0.010853 0.004228 0.000000 0.000003 -0.000039 0.000206 12 C 0.373810 0.365496 -0.000017 0.001228 0.000111 -0.020767 13 H 0.574342 -0.037103 0.000000 -0.000039 0.000003 0.002968 14 H -0.037103 0.586283 0.000000 0.000227 -0.000018 -0.005637 15 O 0.000000 0.000000 8.350190 0.216899 0.216893 -0.098940 16 C -0.000039 0.000227 0.216899 4.310893 -0.021357 0.318703 17 C 0.000003 -0.000018 0.216893 -0.021357 4.310885 -0.035046 18 C 0.002968 -0.005637 -0.098940 0.318703 -0.035046 5.435836 19 O -0.000001 0.000001 -0.065430 0.611771 0.000063 -0.074779 20 C 0.000206 0.001465 -0.098936 -0.035050 0.318705 0.308160 21 O 0.000000 0.000000 -0.065430 0.000063 0.611768 0.003454 22 H 0.000034 0.004221 0.002567 -0.025077 0.003427 0.354090 23 H 0.000016 -0.000268 0.002568 0.003427 -0.025078 -0.029398 19 20 21 22 23 1 C 0.000010 0.179949 -0.002265 0.001350 -0.012601 2 C -0.002262 -0.021751 0.000010 -0.012600 0.001350 3 C -0.001374 -0.031475 0.000097 0.000925 0.000656 4 C 0.000096 -0.012863 -0.001374 0.000656 0.000925 5 H 0.000000 -0.020667 0.002946 -0.000060 -0.000308 6 H 0.002942 0.001899 0.000000 -0.000310 -0.000060 7 H 0.000045 -0.000054 0.000001 -0.000077 0.000008 8 H 0.000001 0.001376 0.000045 0.000008 -0.000077 9 C -0.000001 -0.020758 0.000088 -0.000222 -0.003513 10 H 0.000000 -0.005630 0.000001 -0.000268 0.004218 11 H 0.000000 0.002968 -0.000001 0.000016 0.000034 12 C 0.000088 -0.013192 -0.000001 -0.003516 -0.000223 13 H -0.000001 0.000206 0.000000 0.000034 0.000016 14 H 0.000001 0.001465 0.000000 0.004221 -0.000268 15 O -0.065430 -0.098936 -0.065430 0.002567 0.002568 16 C 0.611771 -0.035050 0.000063 -0.025077 0.003427 17 C 0.000063 0.318705 0.611768 0.003427 -0.025078 18 C -0.074779 0.308160 0.003454 0.354090 -0.029398 19 O 7.979990 0.003454 -0.000028 0.000268 -0.000033 20 C 0.003454 5.435834 -0.074781 -0.029399 0.354088 21 O -0.000028 -0.074781 7.980004 -0.000033 0.000268 22 H 0.000268 -0.029399 -0.000033 0.529644 -0.003100 23 H -0.000033 0.354088 0.000268 -0.003100 0.529654 Mulliken atomic charges: 1 1 C -0.132587 2 C -0.132571 3 C -0.109839 4 C -0.109855 5 H 0.165855 6 H 0.165845 7 H 0.160718 8 H 0.160720 9 C -0.276098 10 H 0.149745 11 H 0.163910 12 C -0.276098 13 H 0.163908 14 H 0.149747 15 O -0.461957 16 C 0.630208 17 C 0.630218 18 C -0.243564 19 O -0.454823 20 C -0.243547 21 O -0.454832 22 H 0.177454 23 H 0.177445 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033267 2 C 0.033274 3 C 0.050879 4 C 0.050865 9 C 0.037556 12 C 0.037557 15 O -0.461957 16 C 0.630208 17 C 0.630218 18 C -0.066110 19 O -0.454823 20 C -0.066102 21 O -0.454832 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1919.9370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8736 Y= -0.0006 Z= -1.4537 Tot= 6.0508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.7819 YY= -82.3158 ZZ= -68.7154 XY= 0.0005 XZ= -1.3146 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1775 YY= -4.7115 ZZ= 8.8890 XY= 0.0005 XZ= -1.3146 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0976 YYY= -0.0074 ZZZ= 1.4655 XYY= -27.8552 XXY= 0.0025 XXZ= -8.9375 XZZ= 7.8465 YZZ= 0.0003 YYZ= 0.2053 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1288.2884 YYYY= -845.5503 ZZZZ= -361.5702 XXXY= 0.0146 XXXZ= -4.8395 YYYX= -0.0009 YYYZ= 0.0016 ZZZX= 10.1184 ZZZY= -0.0017 XXYY= -395.1217 XXZZ= -281.1032 YYZZ= -180.9066 XXYZ= 0.0031 YYXZ= -0.5476 ZZXY= -0.0029 N-N= 8.143720631297D+02 E-N=-3.056002537792D+03 KE= 6.069499182571D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016617673 -0.006582547 -0.012882502 2 6 0.016631045 0.006585672 -0.012883437 3 6 -0.000018640 -0.000018988 -0.000001607 4 6 -0.000011779 0.000016960 -0.000002150 5 1 -0.000001839 0.000003276 -0.000000885 6 1 -0.000005965 0.000002867 -0.000000147 7 1 -0.000001476 0.000007522 0.000002528 8 1 -0.000002473 -0.000008132 0.000003098 9 6 0.000004171 0.000000547 -0.000013187 10 1 0.000012823 -0.000003792 0.000002366 11 1 0.000000939 0.000000744 -0.000016217 12 6 0.000001085 -0.000016756 -0.000000046 13 1 -0.000004402 0.000010595 -0.000009045 14 1 0.000017364 -0.000003652 -0.000020471 15 8 -0.000009820 0.000000540 0.000003659 16 6 -0.000008021 0.000004526 0.000023109 17 6 -0.000000011 -0.000004712 0.000018624 18 6 -0.016629416 -0.006552202 0.012871495 19 8 -0.000000409 -0.000004484 0.000012135 20 6 -0.016630146 0.006568913 0.012854366 21 8 -0.000001574 0.000003665 0.000013099 22 1 0.000016804 0.000001187 0.000003144 23 1 0.000024065 -0.000011749 0.000022072 ------------------------------------------------------------------- Cartesian Forces: Max 0.016631045 RMS 0.005304468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011550405 RMS 0.001667823 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00027622 RMS(Int)= 0.00028122 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255920 1.346098 0.239298 2 6 0 -1.256522 -1.346470 0.239221 3 6 0 -0.967059 -0.686867 1.474119 4 6 0 -0.966765 0.686068 1.474144 5 1 0 -1.132868 2.426524 0.201405 6 1 0 -1.133530 -2.426632 0.200997 7 1 0 -0.575690 -1.248371 2.318140 8 1 0 -0.575227 1.247356 2.318232 9 6 0 -2.401171 0.778924 -0.586410 10 1 0 -2.364716 1.174733 -1.606804 11 1 0 -3.338111 1.146498 -0.148922 12 6 0 -2.401245 -0.778854 -0.586824 13 1 0 -3.338332 -1.146913 -0.150070 14 1 0 -2.364351 -1.173951 -1.607442 15 8 0 2.096528 0.000280 0.351214 16 6 0 1.513287 -1.145364 -0.200810 17 6 0 1.512941 1.145765 -0.200765 18 6 0 0.327818 -0.719166 -0.987669 19 8 0 1.957969 -2.241458 0.007597 20 6 0 0.327530 0.719261 -0.987539 21 8 0 1.957398 2.241967 0.007556 22 1 0 0.061261 -1.312921 -1.855308 23 1 0 0.060737 1.312845 -1.855459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.692568 0.000000 3 C 2.396074 1.429628 0.000000 4 C 1.429718 2.395873 1.372936 0.000000 5 H 1.088071 3.775210 3.367566 2.162555 0.000000 6 H 3.774909 1.087813 2.162252 3.367138 4.853157 7 H 3.393459 2.189763 1.086659 2.146468 4.277367 8 H 2.189762 3.393285 2.146457 1.086660 2.486434 9 C 1.521538 2.551311 2.907060 2.512374 2.223473 10 H 2.160298 3.315474 3.861488 3.418377 2.520724 11 H 2.127458 3.270865 3.408428 2.910262 2.573770 12 C 2.551406 1.521489 2.512536 2.907116 3.536176 13 H 3.271567 2.127276 2.910768 3.409139 4.213913 14 H 3.315074 2.160374 3.418435 3.861230 4.213300 15 O 3.614230 3.615138 3.334464 3.333923 4.042042 16 C 3.750944 2.811746 3.027825 3.508600 4.463440 17 C 2.810761 3.751633 3.509156 3.027472 2.966882 18 C 2.877323 2.099739 2.781753 3.116272 3.666452 19 O 4.822170 3.344788 3.622600 4.390358 5.601865 20 C 2.098897 2.877744 3.116555 2.781400 2.541869 21 O 3.343905 4.822845 4.391051 3.622490 3.101835 22 H 3.632179 2.474820 3.540406 4.017219 4.431643 23 H 2.474408 3.632467 4.017624 3.540461 2.625959 6 7 8 9 10 6 H 0.000000 7 H 2.486318 0.000000 8 H 4.276982 2.495727 0.000000 9 C 3.535890 3.984811 3.462721 0.000000 10 H 4.213525 4.947447 4.314331 1.095079 0.000000 11 H 4.213061 4.410529 3.705475 1.097434 1.753201 12 C 2.223271 3.462934 3.984874 1.557779 2.204132 13 H 2.573341 3.706016 4.411325 2.185752 2.908615 14 H 2.520830 4.314516 4.947182 2.203993 2.348684 15 O 4.042987 3.545233 3.544381 4.659906 5.011574 16 C 2.967953 3.274072 4.053711 4.378876 4.732713 17 C 4.463995 4.054522 3.273548 3.950135 4.124804 18 C 2.542421 3.467673 3.951162 3.138895 3.349615 19 O 3.103073 3.569910 4.891620 5.336446 5.741277 20 C 3.666601 3.951569 3.467272 2.758673 2.799845 21 O 5.602418 4.892627 3.569687 4.635776 4.735591 22 H 2.626076 4.222268 4.937466 3.471238 3.483610 23 H 4.431589 4.937995 4.222373 2.820735 2.442074 11 12 13 14 15 11 H 0.000000 12 C 2.185511 0.000000 13 H 2.293411 1.097431 0.000000 14 H 2.908603 1.095045 1.753084 0.000000 15 O 5.576671 4.660142 5.577190 5.011446 0.000000 16 C 5.365761 3.950556 4.851885 4.124986 1.399071 17 C 4.851329 4.378819 5.365985 4.732147 1.399068 18 C 4.198003 2.758989 3.784864 2.799771 2.332069 19 O 6.288975 4.636302 5.410518 4.736072 2.272149 20 C 3.784539 3.138652 4.197917 3.348844 2.332069 21 O 5.409894 5.336330 6.289206 5.740578 2.272140 22 H 4.529484 2.821031 3.806919 2.442201 3.276514 23 H 3.806850 3.470734 4.529065 3.482344 3.276688 16 17 18 19 20 16 C 0.000000 17 C 2.291129 0.000000 18 C 1.485304 2.345571 0.000000 19 O 1.201082 3.422681 2.442401 0.000000 20 C 2.345589 1.485300 1.438427 3.523420 0.000000 21 O 3.422669 1.201083 3.523396 4.483426 2.442400 22 H 2.207672 3.300003 1.084617 2.816043 2.225688 23 H 3.300084 2.207901 2.225638 4.438867 1.084807 21 22 23 21 O 0.000000 22 H 4.438787 0.000000 23 H 2.816278 2.625766 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 6 0 1.255555 -1.346277 0.239564 2 6 0 1.256615 1.346291 0.239323 3 6 0 0.966793 0.686813 1.474203 4 6 0 0.966266 -0.686122 1.474312 5 1 0 1.132328 -2.426684 0.201712 6 1 0 1.133814 2.426472 0.201008 7 1 0 0.575351 1.248435 2.318112 8 1 0 0.574465 -1.247292 2.318356 9 6 0 2.401068 -0.779348 -0.585949 10 1 0 2.364749 -1.175213 -1.606327 11 1 0 3.337858 -1.147054 -0.148253 12 6 0 2.401406 0.778431 -0.586459 13 1 0 3.338469 1.146357 -0.149541 14 1 0 2.364783 1.173471 -1.607109 15 8 0 -2.096687 0.000117 0.350728 16 6 0 -1.513141 1.145628 -0.201250 17 6 0 -1.513184 -1.145501 -0.201064 18 6 0 -0.327587 0.719181 -0.987845 19 8 0 -1.957679 2.241810 0.007002 20 6 0 -0.327543 -0.719246 -0.987627 21 8 0 -1.957868 -2.241615 0.007236 22 1 0 -0.060756 1.312837 -1.855468 23 1 0 -0.060677 -1.312929 -1.855458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2353802 0.8477451 0.6454763 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 814.4299159989 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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.690029891 A.U. after 16 cycles Convg = 0.9367D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016658247 -0.006434711 -0.012977561 2 6 0.016685984 0.006526512 -0.012996143 3 6 -0.000028376 0.000070074 0.000059348 4 6 -0.000022132 -0.000001855 0.000086618 5 1 -0.000014429 -0.000188863 0.000015992 6 1 0.000002257 0.000014588 0.000001047 7 1 -0.000009316 0.000006782 0.000002065 8 1 -0.000005318 -0.000010722 0.000006829 9 6 -0.000052227 0.000022236 0.000005091 10 1 0.000006781 -0.000014903 -0.000001824 11 1 0.000005913 0.000014427 -0.000016712 12 6 -0.000020350 -0.000004316 0.000009404 13 1 -0.000014661 0.000022161 -0.000013119 14 1 0.000027600 -0.000014753 -0.000013510 15 8 -0.000018854 0.000009888 -0.000001620 16 6 0.000002321 0.000001453 0.000002179 17 6 0.000064940 -0.000000364 -0.000002935 18 6 -0.016656568 -0.006672388 0.012849355 19 8 0.000001435 -0.000000191 0.000016597 20 6 -0.016732568 0.006707055 0.012744147 21 8 -0.000013770 -0.000005203 0.000019523 22 1 0.000044496 0.000048628 0.000048058 23 1 0.000088595 -0.000095535 0.000157171 ------------------------------------------------------------------- Cartesian Forces: Max 0.016732568 RMS 0.005318543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011541023 RMS 0.001663460 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00027623 RMS(Int)= 0.00028122 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256444 1.346294 0.239569 2 6 0 -1.255998 -1.346275 0.238950 3 6 0 -0.966842 -0.686576 1.473975 4 6 0 -0.966981 0.686359 1.474288 5 1 0 -1.133343 2.426444 0.201611 6 1 0 -1.133055 -2.426713 0.200791 7 1 0 -0.575414 -1.248117 2.317944 8 1 0 -0.575503 1.247610 2.318428 9 6 0 -2.401408 0.779036 -0.586360 10 1 0 -2.365019 1.174759 -1.606790 11 1 0 -3.338392 1.146542 -0.148910 12 6 0 -2.401007 -0.778743 -0.586874 13 1 0 -3.338051 -1.146869 -0.150082 14 1 0 -2.364048 -1.173924 -1.607456 15 8 0 2.096528 0.000002 0.351214 16 6 0 1.513147 -1.145600 -0.200723 17 6 0 1.513081 1.145529 -0.200852 18 6 0 0.327674 -0.719336 -0.987550 19 8 0 1.957775 -2.241721 0.007658 20 6 0 0.327674 0.719091 -0.987658 21 8 0 1.957593 2.241704 0.007496 22 1 0 0.061083 -1.312955 -1.855467 23 1 0 0.060915 1.312811 -1.855300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.692568 0.000000 3 C 2.395869 1.429720 0.000000 4 C 1.429627 2.396078 1.372936 0.000000 5 H 1.087804 3.774896 3.367124 2.162239 0.000000 6 H 3.775223 1.088080 2.162568 3.367580 4.853157 7 H 3.393289 2.189759 1.086659 2.146457 4.276978 8 H 2.189765 3.393455 2.146468 1.086660 2.486312 9 C 1.521475 2.551479 2.907057 2.512457 2.223250 10 H 2.160417 3.315463 3.861422 3.418492 2.520724 11 H 2.127281 3.271229 3.408567 2.910349 2.573568 12 C 2.551238 1.521553 2.512453 2.907120 3.535803 13 H 3.271204 2.127453 2.910681 3.409000 4.213429 14 H 3.315085 2.160254 3.418320 3.861296 4.213076 15 O 3.614884 3.614484 3.334100 3.334287 4.042532 16 C 3.751536 2.811005 3.027485 3.508956 4.463774 17 C 2.811502 3.751041 3.508800 3.027811 2.967538 18 C 2.877860 2.098897 2.781357 3.116530 3.666689 19 O 4.822741 3.344197 3.622423 4.390769 5.602177 20 C 2.099738 2.877207 3.116298 2.781795 2.542437 21 O 3.344495 4.822274 4.390639 3.622666 3.102530 22 H 3.632720 2.474348 3.540363 4.017642 4.431854 23 H 2.474880 3.631925 4.017202 3.540504 2.626274 6 7 8 9 10 6 H 0.000000 7 H 2.486441 0.000000 8 H 4.277371 2.495727 0.000000 9 C 3.536262 3.984794 3.462843 0.000000 10 H 4.213750 4.947378 4.314511 1.095079 0.000000 11 H 4.213544 4.410647 3.705607 1.097434 1.753187 12 C 2.223494 3.462812 3.984890 1.557779 2.204018 13 H 2.573543 3.705883 4.411206 2.185577 2.908392 14 H 2.520830 4.314335 4.947251 2.204107 2.348684 15 O 4.042497 3.544729 3.544885 4.660190 5.011909 16 C 2.967297 3.273574 4.054138 4.379119 4.732997 17 C 4.463661 4.054095 3.274046 3.950463 4.125187 18 C 2.541853 3.467198 3.951467 3.139102 3.349873 19 O 3.102378 3.569554 4.892095 5.336694 5.741543 20 C 3.666364 3.951263 3.467747 2.759080 2.800277 21 O 5.602106 4.892151 3.570043 4.636050 4.735954 22 H 2.625761 4.222167 4.937928 3.471444 3.483753 23 H 4.431379 4.937533 4.222474 2.821022 2.442534 11 12 13 14 15 11 H 0.000000 12 C 2.185687 0.000000 13 H 2.293411 1.097431 0.000000 14 H 2.908826 1.095045 1.753098 0.000000 15 O 5.577010 4.659858 5.576851 5.011111 0.000000 16 C 5.366007 3.950228 4.851463 4.124603 1.399061 17 C 4.851751 4.378576 5.365738 4.731863 1.399078 18 C 4.198197 2.758581 3.784399 2.799340 2.332077 19 O 6.289215 4.636028 5.410116 4.735709 2.272137 20 C 3.785004 3.138445 4.197723 3.348586 2.332062 21 O 5.410296 5.336082 6.288967 5.740311 2.272152 22 H 4.529668 2.820745 3.806578 2.441741 3.276635 23 H 3.807191 3.470529 4.528881 3.482202 3.276567 16 17 18 19 20 16 C 0.000000 17 C 2.291129 0.000000 18 C 1.485309 2.345593 0.000000 19 O 1.201082 3.422673 2.442401 0.000000 20 C 2.345567 1.485295 1.438427 3.523392 0.000000 21 O 3.422677 1.201083 3.523424 4.483426 2.442400 22 H 2.207867 3.300029 1.084774 2.816253 2.225618 23 H 3.300059 2.207706 2.225708 4.438850 1.084650 21 22 23 21 O 0.000000 22 H 4.438804 0.000000 23 H 2.816068 2.625766 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 6 0 -1.256536 1.346115 0.239671 2 6 0 -1.255634 -1.346453 0.239216 3 6 0 -0.966343 -0.686630 1.474143 4 6 0 -0.966715 0.686305 1.474372 5 1 0 -1.133627 2.426283 0.201622 6 1 0 -1.132515 -2.426873 0.201099 7 1 0 -0.574651 -1.248053 2.318068 8 1 0 -0.575164 1.247674 2.318399 9 6 0 -2.401569 0.778612 -0.585995 10 1 0 -2.365451 1.174279 -1.606456 11 1 0 -3.338528 1.145986 -0.148381 12 6 0 -2.400904 -0.779167 -0.586414 13 1 0 -3.337798 -1.147424 -0.149413 14 1 0 -2.364082 -1.174404 -1.606980 15 8 0 2.096686 0.000399 0.350728 16 6 0 1.513390 -1.145335 -0.201022 17 6 0 1.512935 1.145793 -0.201292 18 6 0 0.327687 -0.719322 -0.987638 19 8 0 1.958245 -2.241369 0.007337 20 6 0 0.327443 0.719106 -0.987835 21 8 0 1.957302 2.242057 0.006901 22 1 0 0.061024 -1.313038 -1.855466 23 1 0 0.060410 1.312728 -1.855460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2353802 0.8477451 0.6454763 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 814.4299204211 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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.690029901 A.U. after 16 cycles Convg = 0.9367D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016672615 -0.006523391 -0.012995166 2 6 0.016671644 0.006437851 -0.012978517 3 6 -0.000028994 -0.000000173 0.000087156 4 6 -0.000021527 -0.000072112 0.000058773 5 1 0.000006389 -0.000008439 0.000000308 6 1 -0.000018542 0.000194996 0.000016774 7 1 -0.000004317 0.000010113 0.000006259 8 1 -0.000010314 -0.000007391 0.000002635 9 6 -0.000017266 -0.000011936 -0.000003744 10 1 0.000023053 0.000007305 0.000009328 11 1 -0.000009324 -0.000010822 -0.000020297 12 6 -0.000055342 -0.000038441 0.000018211 13 1 0.000000574 -0.000003078 -0.000009547 14 1 0.000011317 0.000007473 -0.000024656 15 8 -0.000018850 -0.000008816 -0.000001621 16 6 0.000056914 0.000000178 0.000001572 17 6 0.000010340 -0.000001639 -0.000002316 18 6 -0.016731804 -0.006690390 0.012761272 19 8 -0.000012607 0.000004378 0.000018555 20 6 -0.016657297 0.006689109 0.012832251 21 8 0.000000271 -0.000000625 0.000017561 22 1 0.000081317 0.000085008 0.000138252 23 1 0.000051749 -0.000059156 0.000066956 ------------------------------------------------------------------- Cartesian Forces: Max 0.016731804 RMS 0.005318535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011539182 RMS 0.001663459 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 -- first step. ITU= 0 Eigenvalues --- -0.01521 0.00250 0.00558 0.01098 0.01133 Eigenvalues --- 0.01350 0.01558 0.01740 0.01906 0.02044 Eigenvalues --- 0.02451 0.02833 0.03013 0.03188 0.03268 Eigenvalues --- 0.03450 0.04318 0.04540 0.04694 0.05932 Eigenvalues --- 0.06791 0.07189 0.07705 0.07726 0.08553 Eigenvalues --- 0.08631 0.09239 0.09952 0.10471 0.10528 Eigenvalues --- 0.11275 0.13000 0.13199 0.15063 0.15658 Eigenvalues --- 0.15713 0.19129 0.21465 0.24229 0.24992 Eigenvalues --- 0.24994 0.27662 0.27973 0.28913 0.29726 Eigenvalues --- 0.30057 0.30487 0.31939 0.32610 0.33968 Eigenvalues --- 0.33968 0.34232 0.34236 0.34292 0.35202 Eigenvalues --- 0.35202 0.36298 0.38524 0.42823 0.44406 Eigenvalues --- 0.46820 1.04282 1.04283 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 -0.45456 -0.44773 -0.29974 -0.29324 -0.24454 R10 D73 D81 D93 D96 1 -0.24257 -0.12982 0.12300 -0.12224 0.12017 RFO step: Lambda0=1.368041493D-02 Lambda=-1.58570730D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.01651044 RMS(Int)= 0.00031318 Iteration 2 RMS(Cart)= 0.00029515 RMS(Int)= 0.00018394 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70171 -0.00020 0.00000 -0.02106 -0.02095 2.68076 R2 2.05561 0.00257 0.00000 -0.00211 -0.00226 2.05335 R3 2.87525 -0.00022 0.00000 -0.00956 -0.00951 2.86574 R4 3.96845 -0.01155 0.00000 0.16973 0.16965 4.13809 R5 4.67704 -0.00568 0.00000 0.08617 0.08618 4.76323 R6 2.70172 -0.00020 0.00000 -0.01918 -0.01925 2.68247 R7 2.05563 0.00257 0.00000 -0.00152 -0.00156 2.05407 R8 2.87528 -0.00022 0.00000 -0.00815 -0.00821 2.86707 R9 3.96845 -0.01155 0.00000 0.12263 0.12262 4.09107 R10 4.67693 -0.00568 0.00000 0.05375 0.05369 4.73062 R11 2.59452 -0.00043 0.00000 0.01457 0.01461 2.60913 R12 2.05349 0.00000 0.00000 0.00046 0.00046 2.05395 R13 2.05349 0.00000 0.00000 0.00039 0.00039 2.05388 R14 4.80457 -0.00523 0.00000 0.12999 0.13012 4.93468 R15 4.80454 -0.00523 0.00000 0.09259 0.09258 4.89712 R16 2.06940 -0.00001 0.00000 0.00042 0.00042 2.06982 R17 2.07385 0.00000 0.00000 -0.00062 -0.00062 2.07323 R18 2.94384 -0.00056 0.00000 -0.00082 -0.00084 2.94300 R19 2.07384 0.00000 0.00000 -0.00068 -0.00068 2.07317 R20 2.06934 0.00001 0.00000 0.00050 0.00050 2.06983 R21 2.64383 0.00022 0.00000 -0.00242 -0.00257 2.64125 R22 2.64384 0.00022 0.00000 -0.00210 -0.00226 2.64158 R23 2.80683 -0.00008 0.00000 -0.00307 -0.00302 2.80381 R24 2.26972 0.00000 0.00000 0.00081 0.00081 2.27053 R25 2.80682 -0.00008 0.00000 -0.00380 -0.00374 2.80308 R26 2.26972 0.00000 0.00000 0.00088 0.00088 2.27060 R27 2.71815 0.00071 0.00000 -0.01952 -0.01935 2.69881 R28 2.04945 0.00293 0.00000 0.00312 0.00322 2.05266 R29 2.04951 0.00291 0.00000 0.00263 0.00269 2.05220 A1 2.05510 0.00008 0.00000 0.01020 0.00961 2.06471 A2 2.03636 0.00049 0.00000 0.01200 0.01134 2.04770 A3 1.78682 -0.00072 0.00000 -0.02357 -0.02332 1.76350 A4 2.23592 0.00044 0.00000 -0.02975 -0.02977 2.20615 A5 2.02255 -0.00141 0.00000 0.01202 0.01144 2.03399 A6 1.49427 0.00109 0.00000 -0.01031 -0.01021 1.48406 A7 1.71047 -0.00016 0.00000 -0.01955 -0.01944 1.69103 A8 1.50689 -0.00069 0.00000 -0.01277 -0.01262 1.49428 A9 2.05511 0.00008 0.00000 0.00665 0.00640 2.06151 A10 2.03645 0.00049 0.00000 0.01051 0.00997 2.04641 A11 1.78678 -0.00072 0.00000 -0.01638 -0.01617 1.77061 A12 2.23586 0.00045 0.00000 -0.01941 -0.01942 2.21645 A13 2.02255 -0.00141 0.00000 0.00772 0.00748 2.03003 A14 1.49413 0.00109 0.00000 -0.00908 -0.00900 1.48513 A15 1.71038 -0.00015 0.00000 -0.01422 -0.01410 1.69629 A16 1.50693 -0.00069 0.00000 -0.01046 -0.01027 1.49666 A17 2.05052 -0.00016 0.00000 0.01040 0.01013 2.06065 A18 2.10060 0.00007 0.00000 -0.00606 -0.00592 2.09468 A19 2.11368 0.00016 0.00000 -0.00462 -0.00449 2.10920 A20 2.05051 -0.00016 0.00000 0.00764 0.00753 2.05805 A21 2.10061 0.00007 0.00000 -0.00508 -0.00506 2.09555 A22 2.11368 0.00016 0.00000 -0.00447 -0.00442 2.10926 A23 1.92409 0.00002 0.00000 0.00407 0.00408 1.92817 A24 1.87690 0.00004 0.00000 -0.00799 -0.00792 1.86898 A25 1.95292 -0.00012 0.00000 0.00803 0.00790 1.96082 A26 1.85335 -0.00002 0.00000 -0.00026 -0.00028 1.85307 A27 1.94024 0.00028 0.00000 -0.00284 -0.00281 1.93743 A28 1.91255 -0.00022 0.00000 -0.00170 -0.00169 1.91086 A29 1.95299 -0.00013 0.00000 0.00946 0.00921 1.96220 A30 1.87688 0.00005 0.00000 -0.00910 -0.00904 1.86784 A31 1.92405 0.00002 0.00000 0.00461 0.00469 1.92874 A32 1.91264 -0.00022 0.00000 -0.00347 -0.00339 1.90925 A33 1.94024 0.00028 0.00000 -0.00178 -0.00175 1.93849 A34 1.85324 -0.00002 0.00000 -0.00062 -0.00065 1.85259 A35 1.91865 0.00002 0.00000 -0.00391 -0.00396 1.91469 A36 1.88262 -0.00002 0.00000 0.00283 0.00269 1.88530 A37 2.12289 0.00003 0.00000 0.00015 -0.00027 2.12263 A38 2.27743 -0.00001 0.00000 -0.00200 -0.00241 2.27502 A39 1.88261 -0.00002 0.00000 0.00248 0.00237 1.88498 A40 2.12289 0.00003 0.00000 0.00006 -0.00034 2.12254 A41 2.27744 0.00000 0.00000 -0.00159 -0.00198 2.27546 A42 1.77937 -0.00107 0.00000 -0.01088 -0.01091 1.76846 A43 1.87400 0.00064 0.00000 -0.00164 -0.00170 1.87230 A44 1.58920 -0.00093 0.00000 -0.00540 -0.00553 1.58367 A45 2.30697 0.00154 0.00000 -0.00996 -0.00987 2.29710 A46 1.43545 0.00089 0.00000 -0.02770 -0.02753 1.40792 A47 1.86194 -0.00005 0.00000 0.00162 0.00157 1.86351 A48 2.05205 0.00004 0.00000 0.01279 0.01203 2.06409 A49 2.15007 -0.00106 0.00000 0.01835 0.01790 2.16796 A50 1.77915 -0.00107 0.00000 -0.01090 -0.01092 1.76823 A51 1.87411 0.00063 0.00000 -0.00591 -0.00596 1.86815 A52 1.58887 -0.00093 0.00000 -0.00360 -0.00375 1.58512 A53 2.30707 0.00153 0.00000 -0.01767 -0.01747 2.28960 A54 1.43562 0.00090 0.00000 -0.03129 -0.03111 1.40451 A55 1.86195 -0.00005 0.00000 0.00279 0.00264 1.86459 A56 2.05207 0.00004 0.00000 0.01424 0.01320 2.06527 A57 2.15005 -0.00106 0.00000 0.02270 0.02203 2.17209 D1 -3.00754 -0.00208 0.00000 0.02099 0.02104 -2.98651 D2 -0.06851 -0.00167 0.00000 0.01011 0.01017 -0.05834 D3 0.74981 -0.00022 0.00000 -0.03859 -0.03875 0.71106 D4 -2.59434 0.00020 0.00000 -0.04948 -0.04962 -2.64396 D5 -1.09413 0.00020 0.00000 -0.00623 -0.00629 -1.10042 D6 1.84490 0.00062 0.00000 -0.01711 -0.01715 1.82775 D7 -1.12906 -0.00001 0.00000 -0.00825 -0.00830 -1.13736 D8 1.80997 0.00040 0.00000 -0.01913 -0.01916 1.79081 D9 -2.87870 -0.00013 0.00000 0.03192 0.03206 -2.84664 D10 1.39120 -0.00014 0.00000 0.03455 0.03468 1.42587 D11 -0.70992 0.00017 0.00000 0.03702 0.03720 -0.67272 D12 0.86715 0.00119 0.00000 -0.02590 -0.02603 0.84112 D13 -1.14614 0.00118 0.00000 -0.02327 -0.02341 -1.16954 D14 3.03593 0.00149 0.00000 -0.02079 -0.02088 3.01505 D15 -0.98969 -0.00089 0.00000 -0.00296 -0.00283 -0.99252 D16 -3.00298 -0.00091 0.00000 -0.00033 -0.00021 -3.00319 D17 1.17909 -0.00060 0.00000 0.00214 0.00231 1.18141 D18 -0.58718 0.00015 0.00000 -0.00658 -0.00667 -0.59385 D19 -2.60047 0.00013 0.00000 -0.00395 -0.00405 -2.60452 D20 1.58160 0.00044 0.00000 -0.00147 -0.00153 1.58007 D21 -0.98204 0.00055 0.00000 0.00575 0.00583 -0.97621 D22 0.97165 0.00026 0.00000 0.00214 0.00214 0.97379 D23 -3.07066 0.00028 0.00000 0.00625 0.00620 -3.06446 D24 -1.11696 0.00000 0.00000 0.00264 0.00251 -1.11445 D25 3.00753 0.00208 0.00000 0.00122 0.00126 3.00879 D26 0.06850 0.00167 0.00000 0.00324 0.00321 0.07172 D27 -0.74967 0.00022 0.00000 0.04417 0.04430 -0.70538 D28 2.59448 -0.00020 0.00000 0.04618 0.04625 2.64074 D29 1.09417 -0.00020 0.00000 0.02173 0.02181 1.11599 D30 -1.84485 -0.00062 0.00000 0.02375 0.02377 -1.82108 D31 1.12930 0.00001 0.00000 0.02383 0.02378 1.15308 D32 -1.80973 -0.00040 0.00000 0.02585 0.02574 -1.78399 D33 0.70929 -0.00017 0.00000 -0.04134 -0.04146 0.66783 D34 -1.39197 0.00015 0.00000 -0.03682 -0.03687 -1.42885 D35 2.87809 0.00013 0.00000 -0.03343 -0.03350 2.84459 D36 -3.03642 -0.00149 0.00000 0.00039 0.00040 -3.03602 D37 1.14551 -0.00117 0.00000 0.00491 0.00498 1.15049 D38 -0.86762 -0.00119 0.00000 0.00830 0.00836 -0.85926 D39 -1.17965 0.00060 0.00000 -0.01742 -0.01756 -1.19721 D40 3.00227 0.00091 0.00000 -0.01290 -0.01297 2.98930 D41 0.98915 0.00089 0.00000 -0.00951 -0.00960 0.97955 D42 -1.58222 -0.00044 0.00000 -0.01588 -0.01583 -1.59805 D43 2.59970 -0.00013 0.00000 -0.01137 -0.01125 2.58846 D44 0.58658 -0.00015 0.00000 -0.00797 -0.00787 0.57871 D45 0.98166 -0.00054 0.00000 -0.00520 -0.00509 0.97657 D46 -0.97207 -0.00026 0.00000 -0.00180 -0.00167 -0.97374 D47 3.07033 -0.00028 0.00000 -0.00345 -0.00347 3.06685 D48 1.11660 0.00000 0.00000 -0.00006 -0.00005 1.11655 D49 0.00006 0.00000 0.00000 -0.00237 -0.00245 -0.00239 D50 -2.93737 -0.00041 0.00000 0.00866 0.00856 -2.92881 D51 2.93748 0.00041 0.00000 -0.00456 -0.00458 2.93290 D52 0.00005 0.00000 0.00000 0.00647 0.00643 0.00649 D53 0.00041 0.00000 0.00000 0.00092 0.00098 0.00139 D54 2.08069 -0.00017 0.00000 -0.00676 -0.00676 2.07394 D55 -2.15932 -0.00015 0.00000 -0.01072 -0.01068 -2.17000 D56 2.16015 0.00015 0.00000 0.01002 0.01005 2.17020 D57 -2.04276 -0.00001 0.00000 0.00234 0.00231 -2.04044 D58 0.00041 0.00000 0.00000 -0.00162 -0.00161 -0.00119 D59 -2.07979 0.00016 0.00000 0.00696 0.00701 -2.07278 D60 0.00049 0.00000 0.00000 -0.00072 -0.00073 -0.00024 D61 2.04366 0.00002 0.00000 -0.00468 -0.00465 2.03902 D62 -0.17280 -0.00064 0.00000 0.02901 0.02896 -0.14384 D63 2.99035 -0.00086 0.00000 -0.01365 -0.01377 2.97658 D64 0.17283 0.00064 0.00000 -0.03050 -0.03044 0.14239 D65 -2.99032 0.00086 0.00000 0.01083 0.01097 -2.97935 D66 -1.85958 0.00013 0.00000 -0.00966 -0.00963 -1.86921 D67 -2.25227 -0.00088 0.00000 -0.00263 -0.00273 -2.25500 D68 0.10320 0.00037 0.00000 -0.01537 -0.01542 0.08778 D69 2.60325 -0.00139 0.00000 0.03223 0.03228 2.63553 D70 1.25787 0.00038 0.00000 0.03814 0.03815 1.29603 D71 0.86519 -0.00063 0.00000 0.04517 0.04506 0.91024 D72 -3.06253 0.00062 0.00000 0.03242 0.03236 -3.03017 D73 -0.56249 -0.00115 0.00000 0.08002 0.08007 -0.48242 D74 1.85955 -0.00014 0.00000 0.00922 0.00918 1.86873 D75 2.25216 0.00087 0.00000 -0.00077 -0.00058 2.25158 D76 -0.10327 -0.00038 0.00000 0.01923 0.01929 -0.08398 D77 -2.60334 0.00139 0.00000 -0.03881 -0.03881 -2.64215 D78 -1.25791 -0.00038 0.00000 -0.03708 -0.03714 -1.29505 D79 -0.86530 0.00063 0.00000 -0.04707 -0.04690 -0.91220 D80 3.06245 -0.00062 0.00000 -0.02707 -0.02703 3.03542 D81 0.56239 0.00115 0.00000 -0.08511 -0.08513 0.47726 D82 0.00024 0.00000 0.00000 -0.00098 -0.00096 -0.00073 D83 0.02443 -0.00045 0.00000 -0.00166 -0.00164 0.02278 D84 1.89682 -0.00096 0.00000 -0.01458 -0.01465 1.88217 D85 -1.93128 -0.00232 0.00000 0.04302 0.04323 -1.88805 D86 -0.02373 0.00045 0.00000 -0.00091 -0.00090 -0.02463 D87 0.00046 0.00000 0.00000 -0.00158 -0.00158 -0.00112 D88 1.87286 -0.00051 0.00000 -0.01451 -0.01459 1.85827 D89 -1.95524 -0.00187 0.00000 0.04310 0.04329 -1.91195 D90 -1.89654 0.00096 0.00000 0.01131 0.01139 -1.88515 D91 -1.87235 0.00051 0.00000 0.01063 0.01071 -1.86164 D92 0.00004 0.00000 0.00000 -0.00229 -0.00230 -0.00226 D93 2.45513 -0.00136 0.00000 0.05531 0.05558 2.51071 D94 1.93160 0.00232 0.00000 -0.03654 -0.03667 1.89493 D95 1.95579 0.00187 0.00000 -0.03722 -0.03735 1.91844 D96 -2.45500 0.00136 0.00000 -0.05015 -0.05035 -2.50536 D97 0.00009 0.00000 0.00000 0.00746 0.00752 0.00761 Item Value Threshold Converged? Maximum Force 0.011551 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.077886 0.001800 NO RMS Displacement 0.016560 0.001200 NO Predicted change in Energy= 5.613329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297648 1.360293 0.265728 2 6 0 -1.283435 -1.352405 0.257577 3 6 0 -0.978237 -0.687008 1.473752 4 6 0 -0.986833 0.693647 1.478739 5 1 0 -1.164153 2.437730 0.221226 6 1 0 -1.154914 -2.431006 0.217575 7 1 0 -0.563973 -1.244785 2.309590 8 1 0 -0.574113 1.250570 2.315862 9 6 0 -2.414021 0.780312 -0.581065 10 1 0 -2.366874 1.176846 -1.600979 11 1 0 -3.360028 1.139350 -0.157023 12 6 0 -2.405117 -0.777019 -0.586589 13 1 0 -3.347356 -1.148171 -0.164687 14 1 0 -2.354712 -1.166834 -1.608942 15 8 0 2.120565 -0.004125 0.346487 16 6 0 1.527311 -1.146745 -0.197582 17 6 0 1.531279 1.139080 -0.201101 18 6 0 0.357787 -0.717307 -1.003308 19 8 0 1.979299 -2.243325 -0.005617 20 6 0 0.361831 0.710829 -1.006859 21 8 0 1.985613 2.234895 -0.010078 22 1 0 0.064866 -1.329376 -1.851511 23 1 0 0.066828 1.323907 -1.853294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712748 0.000000 3 C 2.398497 1.419500 0.000000 4 C 1.418597 2.401154 1.380691 0.000000 5 H 1.086588 3.792186 3.371554 2.157454 0.000000 6 H 3.794290 1.086967 2.156554 3.373758 4.868747 7 H 3.391471 2.177146 1.086901 2.150963 4.275792 8 H 2.176830 3.393399 2.150970 1.086865 2.478911 9 C 1.516485 2.555392 2.904613 2.507423 2.225506 10 H 2.159049 3.320419 3.854379 3.409202 2.521270 11 H 2.116824 3.270011 3.415836 2.916577 2.578902 12 C 2.553631 1.517187 2.507806 2.905162 3.539374 13 H 3.267866 2.116552 2.917170 3.415437 4.215921 14 H 3.319359 2.160084 3.409973 3.855678 4.214241 15 O 3.681350 3.662374 3.367437 3.380060 4.094840 16 C 3.805297 2.854778 3.046717 3.538080 4.501981 17 C 2.875707 3.786885 3.526670 3.059601 3.021622 18 C 2.944035 2.164899 2.814552 3.155844 3.710801 19 O 4.878327 3.392409 3.654815 4.430243 5.643140 20 C 2.189784 2.926198 3.146929 2.827965 2.611323 21 O 3.408929 4.860765 4.418560 3.664349 3.164754 22 H 3.684219 2.503337 3.543737 4.035995 4.471892 23 H 2.520590 3.666284 4.025566 3.551039 2.656981 6 7 8 9 10 6 H 0.000000 7 H 2.476462 0.000000 8 H 4.277165 2.495383 0.000000 9 C 3.540585 3.984919 3.463898 0.000000 10 H 4.218126 4.940375 4.308257 1.095303 0.000000 11 H 4.213109 4.425630 3.726775 1.097109 1.752932 12 C 2.223817 3.463592 3.985964 1.557366 2.201826 13 H 2.568773 3.725400 4.426958 2.182551 2.903443 14 H 2.524641 4.309027 4.941504 2.202595 2.343725 15 O 4.078619 3.549614 3.565668 4.694483 5.032338 16 C 3.002668 3.266342 4.059618 4.403943 4.746923 17 C 4.487364 4.046784 3.283322 3.979759 4.142062 18 C 2.591444 3.478961 3.969618 3.178691 3.371766 19 O 3.147749 3.581271 4.910853 5.364213 5.756038 20 C 3.697416 3.959845 3.493964 2.809179 2.831251 21 O 5.628975 4.897899 3.595982 4.668899 4.753375 22 H 2.642454 4.209199 4.942814 3.494238 3.501039 23 H 4.458758 4.932109 4.218773 2.840542 2.451162 11 12 13 14 15 11 H 0.000000 12 C 2.183769 0.000000 13 H 2.287568 1.097073 0.000000 14 H 2.904688 1.095309 1.752587 0.000000 15 O 5.621206 4.685061 5.609662 5.020329 0.000000 16 C 5.395735 3.968881 4.874779 4.130672 1.397691 17 C 4.891505 4.394912 5.388313 4.732883 1.397866 18 C 4.240934 2.794791 3.823220 2.815407 2.331944 19 O 6.322485 4.659473 5.440397 4.744801 2.271113 20 C 3.841625 3.169593 4.233581 3.356744 2.331491 21 O 5.458726 5.355604 6.317404 5.741650 2.271246 22 H 4.549263 2.829477 3.810704 2.437133 3.288371 23 H 3.828151 3.482664 4.540839 3.482436 3.289459 16 17 18 19 20 16 C 0.000000 17 C 2.285831 0.000000 18 C 1.483711 2.338118 0.000000 19 O 1.201513 3.417544 2.439963 0.000000 20 C 2.337489 1.483325 1.428147 3.513647 0.000000 21 O 3.417702 1.201549 3.514516 4.478227 2.439880 22 H 2.215307 3.311721 1.086223 2.812060 2.228018 23 H 3.313384 2.215518 2.230177 4.449337 1.085976 21 22 23 21 O 0.000000 22 H 4.447940 0.000000 23 H 2.812308 2.653285 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 6 0 -1.311088 1.354733 0.254297 2 6 0 -1.282995 -1.357866 0.250001 3 6 0 -0.991419 -0.689298 1.467778 4 6 0 -1.007087 0.691300 1.470792 5 1 0 -1.182711 2.432777 0.209434 6 1 0 -1.148653 -2.435849 0.212564 7 1 0 -0.581359 -1.243838 2.307832 8 1 0 -0.604256 1.251438 2.310583 9 6 0 -2.417339 0.767934 -0.601040 10 1 0 -2.363643 1.163342 -1.621067 11 1 0 -3.368691 1.122704 -0.185450 12 6 0 -2.400460 -0.789338 -0.604344 13 1 0 -3.344309 -1.164730 -0.189858 14 1 0 -2.339482 -1.180254 -1.625701 15 8 0 2.113229 0.007885 0.365631 16 6 0 1.530393 -1.138472 -0.181826 17 6 0 1.522751 1.147336 -0.188459 18 6 0 0.365509 -0.716084 -0.997934 19 8 0 1.986328 -2.232476 0.015437 20 6 0 0.362311 0.712049 -1.003417 21 8 0 1.969879 2.245709 0.004863 22 1 0 0.082845 -1.330771 -1.847722 23 1 0 0.071313 1.322483 -1.853142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319912 0.8317794 0.6367652 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 811.0381688067 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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684644589 A.U. after 14 cycles Convg = 0.1941D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011642350 -0.006623700 -0.004498219 2 6 0.011586459 0.006465750 -0.004714978 3 6 -0.000890147 -0.004154311 -0.001720229 4 6 0.000357081 0.003743939 -0.002724371 5 1 0.000098217 0.000528821 -0.000259400 6 1 0.000352504 -0.000308239 -0.000369526 7 1 0.000592664 0.000422421 -0.000110678 8 1 0.000530299 -0.000398920 -0.000045189 9 6 0.000908718 0.000221286 -0.001746551 10 1 -0.000092052 0.000202026 0.000193821 11 1 -0.000494182 0.000125421 -0.000205477 12 6 0.000058108 -0.000354691 -0.001095400 13 1 -0.000493960 -0.000155070 -0.000257396 14 1 -0.000020918 -0.000127143 0.000166404 15 8 -0.002163315 -0.000288430 0.002629315 16 6 0.002113604 -0.000968133 -0.003704970 17 6 0.000879679 0.001129607 -0.003840076 18 6 -0.011752884 0.001069296 0.007933275 19 8 -0.001040687 -0.000252274 0.001518672 20 6 -0.011054330 -0.000509659 0.007735872 21 8 -0.000755022 0.000348276 0.001483367 22 1 -0.000145791 0.000710681 0.001858263 23 1 -0.000216397 -0.000826954 0.001773471 ------------------------------------------------------------------- Cartesian Forces: Max 0.011752884 RMS 0.003600616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007902677 RMS 0.001294051 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. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02278 0.00234 0.00553 0.01131 0.01249 Eigenvalues --- 0.01550 0.01582 0.01718 0.01887 0.02045 Eigenvalues --- 0.02451 0.02779 0.02942 0.03102 0.03164 Eigenvalues --- 0.03410 0.04323 0.04537 0.04680 0.06018 Eigenvalues --- 0.06805 0.06918 0.07780 0.07811 0.08596 Eigenvalues --- 0.08843 0.09571 0.10153 0.10673 0.10835 Eigenvalues --- 0.11605 0.13076 0.13376 0.15112 0.15700 Eigenvalues --- 0.15731 0.19233 0.21460 0.24261 0.24993 Eigenvalues --- 0.24995 0.27729 0.28206 0.29192 0.29762 Eigenvalues --- 0.30357 0.30824 0.31953 0.32702 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34344 0.35202 Eigenvalues --- 0.35202 0.36442 0.38477 0.42852 0.44436 Eigenvalues --- 0.46859 1.04282 1.04283 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 -0.43642 -0.41918 -0.29557 -0.27774 -0.21900 R10 D77 D69 D93 D96 1 -0.20550 0.14739 -0.14735 -0.14126 0.13906 RFO step: Lambda0=4.316097440D-03 Lambda=-2.69947071D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.03014885 RMS(Int)= 0.00131778 Iteration 2 RMS(Cart)= 0.00115856 RMS(Int)= 0.00050487 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00050487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68076 -0.00280 0.00000 -0.03244 -0.03216 2.64860 R2 2.05335 0.00203 0.00000 0.00211 0.00223 2.05558 R3 2.86574 0.00039 0.00000 -0.00685 -0.00664 2.85910 R4 4.13809 -0.00790 0.00000 0.18368 0.18311 4.32120 R5 4.76323 -0.00445 0.00000 0.07830 0.07883 4.84206 R6 2.68247 -0.00277 0.00000 -0.02718 -0.02714 2.65533 R7 2.05407 0.00177 0.00000 0.00132 0.00159 2.05566 R8 2.86707 0.00050 0.00000 -0.00153 -0.00164 2.86542 R9 4.09107 -0.00766 0.00000 0.04122 0.04133 4.13240 R10 4.73062 -0.00445 0.00000 -0.02666 -0.02656 4.70406 R11 2.60913 0.00164 0.00000 0.01776 0.01808 2.62721 R12 2.05395 -0.00007 0.00000 0.00029 0.00029 2.05424 R13 2.05388 -0.00003 0.00000 -0.00010 -0.00010 2.05378 R14 4.93468 -0.00347 0.00000 0.15136 0.15113 5.08581 R15 4.89712 -0.00337 0.00000 0.03461 0.03426 4.93138 R16 2.06982 -0.00012 0.00000 -0.00038 -0.00038 2.06945 R17 2.07323 0.00039 0.00000 0.00180 0.00180 2.07503 R18 2.94300 -0.00051 0.00000 -0.00136 -0.00123 2.94176 R19 2.07317 0.00038 0.00000 0.00118 0.00118 2.07434 R20 2.06983 -0.00012 0.00000 -0.00008 -0.00008 2.06976 R21 2.64125 0.00007 0.00000 -0.00283 -0.00325 2.63800 R22 2.64158 0.00050 0.00000 0.00200 0.00165 2.64323 R23 2.80381 -0.00034 0.00000 -0.00260 -0.00258 2.80122 R24 2.27053 0.00008 0.00000 0.00057 0.00057 2.27110 R25 2.80308 -0.00087 0.00000 -0.01018 -0.00993 2.79315 R26 2.27060 0.00027 0.00000 0.00143 0.00143 2.27203 R27 2.69881 -0.00363 0.00000 -0.03489 -0.03486 2.66395 R28 2.05266 0.00054 0.00000 -0.00301 -0.00297 2.04969 R29 2.05220 0.00052 0.00000 -0.00500 -0.00505 2.04715 A1 2.06471 0.00012 0.00000 0.01247 0.01114 2.07586 A2 2.04770 0.00139 0.00000 0.03119 0.02935 2.07705 A3 1.76350 -0.00069 0.00000 -0.04268 -0.04193 1.72157 A4 2.20615 -0.00019 0.00000 -0.05032 -0.05011 2.15604 A5 2.03399 -0.00170 0.00000 0.00556 0.00402 2.03800 A6 1.48406 0.00090 0.00000 -0.00896 -0.00879 1.47527 A7 1.69103 -0.00054 0.00000 -0.03738 -0.03680 1.65423 A8 1.49428 -0.00107 0.00000 -0.02986 -0.02928 1.46499 A9 2.06151 -0.00004 0.00000 -0.00129 -0.00129 2.06022 A10 2.04641 0.00150 0.00000 0.02348 0.02263 2.06905 A11 1.77061 -0.00068 0.00000 -0.01504 -0.01456 1.75605 A12 2.21645 -0.00017 0.00000 -0.01205 -0.01186 2.20459 A13 2.03003 -0.00162 0.00000 -0.00291 -0.00284 2.02719 A14 1.48513 0.00086 0.00000 -0.00583 -0.00578 1.47935 A15 1.69629 -0.00059 0.00000 -0.01710 -0.01678 1.67951 A16 1.49666 -0.00106 0.00000 -0.01856 -0.01830 1.47837 A17 2.06065 -0.00061 0.00000 0.00553 0.00498 2.06563 A18 2.09468 0.00061 0.00000 -0.00291 -0.00283 2.09185 A19 2.10920 -0.00001 0.00000 -0.00832 -0.00824 2.10095 A20 2.05805 -0.00026 0.00000 0.00830 0.00804 2.06609 A21 2.09555 0.00046 0.00000 -0.00186 -0.00188 2.09367 A22 2.10926 -0.00014 0.00000 -0.01081 -0.01076 2.09849 A23 1.92817 -0.00004 0.00000 0.00265 0.00260 1.93076 A24 1.86898 0.00040 0.00000 -0.00299 -0.00285 1.86613 A25 1.96082 -0.00047 0.00000 0.00610 0.00592 1.96674 A26 1.85307 -0.00021 0.00000 -0.00539 -0.00542 1.84766 A27 1.93743 0.00051 0.00000 0.00146 0.00160 1.93903 A28 1.91086 -0.00017 0.00000 -0.00274 -0.00280 1.90806 A29 1.96220 -0.00061 0.00000 0.00411 0.00359 1.96579 A30 1.86784 0.00041 0.00000 -0.00102 -0.00095 1.86689 A31 1.92874 0.00005 0.00000 0.00195 0.00219 1.93093 A32 1.90925 0.00001 0.00000 0.00093 0.00104 1.91029 A33 1.93849 0.00039 0.00000 -0.00170 -0.00150 1.93698 A34 1.85259 -0.00022 0.00000 -0.00478 -0.00486 1.84773 A35 1.91469 -0.00037 0.00000 -0.01047 -0.01126 1.90343 A36 1.88530 -0.00069 0.00000 -0.00660 -0.00887 1.87643 A37 2.12263 0.00033 0.00000 0.00611 0.00430 2.12693 A38 2.27502 0.00039 0.00000 0.00284 0.00111 2.27613 A39 1.88498 -0.00062 0.00000 -0.00636 -0.00764 1.87733 A40 2.12254 0.00012 0.00000 0.00231 0.00107 2.12361 A41 2.27546 0.00052 0.00000 0.00583 0.00458 2.28004 A42 1.76846 -0.00162 0.00000 -0.02478 -0.02464 1.74382 A43 1.87230 0.00074 0.00000 0.01204 0.01182 1.88412 A44 1.58367 -0.00155 0.00000 -0.01992 -0.01987 1.56380 A45 2.29710 0.00134 0.00000 0.00933 0.00925 2.30635 A46 1.40792 0.00057 0.00000 -0.03326 -0.03287 1.37505 A47 1.86351 0.00068 0.00000 0.00190 0.00196 1.86547 A48 2.06409 -0.00020 0.00000 0.01455 0.01368 2.07776 A49 2.16796 -0.00086 0.00000 0.01466 0.01420 2.18216 A50 1.76823 -0.00169 0.00000 -0.02977 -0.02949 1.73874 A51 1.86815 0.00057 0.00000 -0.01450 -0.01480 1.85336 A52 1.58512 -0.00165 0.00000 -0.01740 -0.01742 1.56770 A53 2.28960 0.00123 0.00000 -0.02690 -0.02677 2.26283 A54 1.40451 0.00070 0.00000 -0.04147 -0.04093 1.36358 A55 1.86459 0.00076 0.00000 0.00627 0.00541 1.87000 A56 2.06527 -0.00012 0.00000 0.02078 0.01817 2.08344 A57 2.17209 -0.00096 0.00000 0.03151 0.03008 2.20216 D1 -2.98651 -0.00147 0.00000 0.02344 0.02371 -2.96280 D2 -0.05834 -0.00123 0.00000 -0.00050 -0.00029 -0.05863 D3 0.71106 -0.00060 0.00000 -0.06935 -0.06993 0.64113 D4 -2.64396 -0.00036 0.00000 -0.09329 -0.09393 -2.73789 D5 -1.10042 -0.00002 0.00000 -0.01100 -0.01086 -1.11128 D6 1.82775 0.00022 0.00000 -0.03494 -0.03486 1.79289 D7 -1.13736 -0.00018 0.00000 -0.01696 -0.01676 -1.15412 D8 1.79081 0.00006 0.00000 -0.04090 -0.04076 1.75005 D9 -2.84664 0.00024 0.00000 0.05470 0.05524 -2.79141 D10 1.42587 0.00029 0.00000 0.06138 0.06191 1.48778 D11 -0.67272 0.00052 0.00000 0.06310 0.06373 -0.60899 D12 0.84112 0.00053 0.00000 -0.03848 -0.03845 0.80267 D13 -1.16954 0.00058 0.00000 -0.03179 -0.03178 -1.20133 D14 3.01505 0.00081 0.00000 -0.03007 -0.02996 2.98509 D15 -0.99252 -0.00049 0.00000 -0.00759 -0.00760 -1.00012 D16 -3.00319 -0.00044 0.00000 -0.00090 -0.00093 -3.00411 D17 1.18141 -0.00021 0.00000 0.00082 0.00089 1.18230 D18 -0.59385 -0.00018 0.00000 -0.01221 -0.01256 -0.60642 D19 -2.60452 -0.00013 0.00000 -0.00552 -0.00589 -2.61041 D20 1.58007 0.00010 0.00000 -0.00381 -0.00407 1.57600 D21 -0.97621 0.00014 0.00000 0.01695 0.01744 -0.95877 D22 0.97379 0.00048 0.00000 0.00676 0.00708 0.98087 D23 -3.06446 -0.00099 0.00000 0.00588 0.00564 -3.05882 D24 -1.11445 -0.00065 0.00000 -0.00432 -0.00472 -1.11918 D25 3.00879 0.00113 0.00000 0.01270 0.01287 3.02166 D26 0.07172 0.00115 0.00000 0.04447 0.04456 0.11628 D27 -0.70538 0.00031 0.00000 0.04619 0.04645 -0.65893 D28 2.64074 0.00033 0.00000 0.07796 0.07814 2.71888 D29 1.11599 -0.00027 0.00000 0.02532 0.02551 1.14150 D30 -1.82108 -0.00025 0.00000 0.05709 0.05720 -1.76389 D31 1.15308 0.00004 0.00000 0.03188 0.03159 1.18467 D32 -1.78399 0.00005 0.00000 0.06364 0.06328 -1.72071 D33 0.66783 -0.00031 0.00000 -0.04635 -0.04652 0.62131 D34 -1.42885 -0.00022 0.00000 -0.04927 -0.04930 -1.47815 D35 2.84459 -0.00021 0.00000 -0.04405 -0.04414 2.80045 D36 -3.03602 -0.00062 0.00000 -0.01314 -0.01326 -3.04928 D37 1.15049 -0.00054 0.00000 -0.01606 -0.01605 1.13444 D38 -0.85926 -0.00052 0.00000 -0.01084 -0.01088 -0.87014 D39 -1.19721 0.00039 0.00000 -0.02578 -0.02599 -1.22320 D40 2.98930 0.00047 0.00000 -0.02871 -0.02878 2.96052 D41 0.97955 0.00049 0.00000 -0.02348 -0.02361 0.95594 D42 -1.59805 0.00004 0.00000 -0.02873 -0.02865 -1.62670 D43 2.58846 0.00012 0.00000 -0.03165 -0.03144 2.55702 D44 0.57871 0.00014 0.00000 -0.02643 -0.02627 0.55244 D45 0.97657 -0.00029 0.00000 -0.01220 -0.01203 0.96454 D46 -0.97374 -0.00062 0.00000 -0.00810 -0.00781 -0.98154 D47 3.06685 0.00093 0.00000 0.00338 0.00315 3.07000 D48 1.11655 0.00060 0.00000 0.00748 0.00737 1.12391 D49 -0.00239 0.00014 0.00000 0.01384 0.01368 0.01129 D50 -2.92881 -0.00018 0.00000 0.03681 0.03661 -2.89220 D51 2.93290 0.00020 0.00000 -0.01752 -0.01751 2.91540 D52 0.00649 -0.00012 0.00000 0.00544 0.00542 0.01191 D53 0.00139 -0.00002 0.00000 -0.00772 -0.00757 -0.00618 D54 2.07394 0.00011 0.00000 -0.00580 -0.00581 2.06812 D55 -2.17000 0.00008 0.00000 -0.01208 -0.01201 -2.18200 D56 2.17020 -0.00005 0.00000 0.00140 0.00153 2.17173 D57 -2.04044 0.00009 0.00000 0.00332 0.00329 -2.03716 D58 -0.00119 0.00005 0.00000 -0.00295 -0.00291 -0.00410 D59 -2.07278 -0.00011 0.00000 -0.00600 -0.00586 -2.07863 D60 -0.00024 0.00003 0.00000 -0.00408 -0.00410 -0.00433 D61 2.03902 -0.00001 0.00000 -0.01036 -0.01029 2.02872 D62 -0.14384 -0.00144 0.00000 -0.09730 -0.09686 -0.24071 D63 2.97658 -0.00029 0.00000 0.00701 0.00762 2.98420 D64 0.14239 0.00140 0.00000 0.08750 0.08728 0.22968 D65 -2.97935 0.00036 0.00000 0.00326 0.00325 -2.97610 D66 -1.86921 0.00058 0.00000 0.06532 0.06558 -1.80363 D67 -2.25500 -0.00003 0.00000 0.06697 0.06704 -2.18796 D68 0.08778 0.00097 0.00000 0.06911 0.06922 0.15700 D69 2.63553 0.00015 0.00000 0.11689 0.11725 2.75278 D70 1.29603 -0.00070 0.00000 -0.05126 -0.05103 1.24500 D71 0.91024 -0.00131 0.00000 -0.04961 -0.04958 0.86067 D72 -3.03017 -0.00031 0.00000 -0.04748 -0.04739 -3.07756 D73 -0.48242 -0.00113 0.00000 0.00030 0.00064 -0.48178 D74 1.86873 -0.00061 0.00000 -0.06867 -0.06899 1.79975 D75 2.25158 0.00005 0.00000 -0.07768 -0.07759 2.17399 D76 -0.08398 -0.00081 0.00000 -0.04277 -0.04276 -0.12674 D77 -2.64215 -0.00004 0.00000 -0.13616 -0.13638 -2.77853 D78 -1.29505 0.00054 0.00000 0.02542 0.02520 -1.26985 D79 -0.91220 0.00120 0.00000 0.01641 0.01659 -0.89561 D80 3.03542 0.00034 0.00000 0.05132 0.05142 3.08684 D81 0.47726 0.00111 0.00000 -0.04207 -0.04220 0.43505 D82 -0.00073 0.00003 0.00000 -0.00082 -0.00083 -0.00155 D83 0.02278 -0.00040 0.00000 -0.00335 -0.00333 0.01945 D84 1.88217 -0.00131 0.00000 -0.03774 -0.03776 1.84441 D85 -1.88805 -0.00173 0.00000 0.05755 0.05814 -1.82991 D86 -0.02463 0.00046 0.00000 -0.00042 -0.00049 -0.02512 D87 -0.00112 0.00003 0.00000 -0.00295 -0.00300 -0.00412 D88 1.85827 -0.00088 0.00000 -0.03734 -0.03743 1.82084 D89 -1.91195 -0.00130 0.00000 0.05795 0.05848 -1.85348 D90 -1.88515 0.00125 0.00000 0.02128 0.02123 -1.86393 D91 -1.86164 0.00082 0.00000 0.01875 0.01872 -1.84292 D92 -0.00226 -0.00009 0.00000 -0.01564 -0.01570 -0.01796 D93 2.51071 -0.00051 0.00000 0.07965 0.08020 2.59090 D94 1.89493 0.00180 0.00000 -0.02965 -0.02986 1.86507 D95 1.91844 0.00137 0.00000 -0.03218 -0.03237 1.88608 D96 -2.50536 0.00046 0.00000 -0.06657 -0.06679 -2.57215 D97 0.00761 0.00004 0.00000 0.02872 0.02911 0.03672 Item Value Threshold Converged? Maximum Force 0.007903 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.172888 0.001800 NO RMS Displacement 0.030110 0.001200 NO Predicted change in Energy= 9.334706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337751 1.375618 0.297632 2 6 0 -1.283329 -1.347377 0.265171 3 6 0 -0.947734 -0.685845 1.458555 4 6 0 -0.969194 0.704191 1.471416 5 1 0 -1.197542 2.452842 0.241329 6 1 0 -1.155627 -2.426939 0.225557 7 1 0 -0.472485 -1.235764 2.266896 8 1 0 -0.500649 1.251244 2.285271 9 6 0 -2.419868 0.782605 -0.577835 10 1 0 -2.360030 1.188317 -1.593252 11 1 0 -3.381561 1.125566 -0.173779 12 6 0 -2.393457 -0.773803 -0.593809 13 1 0 -3.339975 -1.159585 -0.193545 14 1 0 -2.324399 -1.154360 -1.618513 15 8 0 2.052542 -0.013091 0.409340 16 6 0 1.516944 -1.149952 -0.198460 17 6 0 1.529652 1.126017 -0.211536 18 6 0 0.365542 -0.713857 -1.023953 19 8 0 1.927057 -2.252874 0.045941 20 6 0 0.385665 0.695576 -1.042626 21 8 0 1.961369 2.224437 0.017885 22 1 0 0.037740 -1.342742 -1.844633 23 1 0 0.051055 1.329128 -1.855151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723732 0.000000 3 C 2.397808 1.405138 0.000000 4 C 1.401577 2.400549 1.390261 0.000000 5 H 1.087769 3.801262 3.375707 2.150125 0.000000 6 H 3.807598 1.087810 2.143574 3.375040 4.879986 7 H 3.383194 2.162597 1.087055 2.154746 4.270181 8 H 2.160306 3.383227 2.153058 1.086813 2.471275 9 C 1.512972 2.557187 2.910397 2.511978 2.225939 10 H 2.157679 3.323065 3.849751 3.400145 2.513184 11 H 2.112324 3.272721 3.445176 2.950210 2.589192 12 C 2.555228 1.516317 2.511981 2.911725 3.541032 13 H 3.267631 2.115533 2.945621 3.444758 4.222413 14 H 3.323533 2.160867 3.403389 3.852071 4.211974 15 O 3.665389 3.595711 3.248862 3.282284 4.083148 16 C 3.843682 2.845252 3.005949 3.522387 4.532325 17 C 2.922936 3.775949 3.494208 3.042120 3.066454 18 C 3.002283 2.186771 2.808616 3.165319 3.751288 19 O 4.887562 3.342837 3.565877 4.377725 5.651995 20 C 2.286680 2.944406 3.153122 2.855892 2.691295 21 O 3.418032 4.831881 4.359834 3.607229 3.175030 22 H 3.724346 2.489281 3.509092 4.024926 4.503734 23 H 2.562307 3.666064 4.004790 3.535180 2.686439 6 7 8 9 10 6 H 0.000000 7 H 2.460212 0.000000 8 H 4.266198 2.487235 0.000000 9 C 3.541880 3.994823 3.478564 0.000000 10 H 4.222407 4.933531 4.301651 1.095104 0.000000 11 H 4.211240 4.471632 3.789773 1.098060 1.749961 12 C 2.221810 3.476661 3.996578 1.556714 2.202252 13 H 2.559923 3.779163 4.474193 2.183204 2.903810 14 H 2.527069 4.304952 4.934828 2.200899 2.343084 15 O 4.019053 3.364700 3.411224 4.648667 4.992449 16 C 2.992177 3.169096 4.000667 4.401953 4.737496 17 C 4.474960 3.966004 3.220536 3.981309 4.128274 18 C 2.609574 3.435747 3.944981 3.193264 3.372108 19 O 3.092814 3.424171 4.815308 5.338444 5.736537 20 C 3.705936 3.926757 3.488441 2.845104 2.843382 21 O 5.603043 4.791105 3.485639 4.650699 4.726923 22 H 2.623984 4.144447 4.906601 3.487365 3.495533 23 H 4.460209 4.883035 4.177744 2.834728 2.429352 11 12 13 14 15 11 H 0.000000 12 C 2.181829 0.000000 13 H 2.285615 1.097696 0.000000 14 H 2.898777 1.095268 1.749844 0.000000 15 O 5.582656 4.620811 5.545914 4.957045 0.000000 16 C 5.401291 3.948294 4.856931 4.095422 1.395972 17 C 4.911358 4.375641 5.379365 4.693976 1.398738 18 C 4.259936 2.792972 3.823494 2.789862 2.321932 19 O 6.296313 4.611265 5.384631 4.695957 2.272538 20 C 3.889958 3.175535 4.247699 3.331419 2.321399 21 O 5.458127 5.322417 6.292898 5.697532 2.273342 22 H 4.536068 2.792664 3.764119 2.380403 3.302695 23 H 3.827702 3.462505 4.522578 3.444777 3.306875 16 17 18 19 20 16 C 0.000000 17 C 2.276041 0.000000 18 C 1.482344 2.323857 0.000000 19 O 1.201816 3.411909 2.439584 0.000000 20 C 2.323442 1.478072 1.409701 3.500603 0.000000 21 O 3.410399 1.202307 3.502237 4.477530 2.438226 22 H 2.221508 3.314751 1.084650 2.823496 2.217883 23 H 3.322543 2.220129 2.227910 4.468140 1.083305 21 22 23 21 O 0.000000 22 H 4.460279 0.000000 23 H 2.821195 2.671924 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 6 0 -1.351704 1.359008 0.294883 2 6 0 -1.258081 -1.362958 0.265671 3 6 0 -0.927346 -0.695062 1.456864 4 6 0 -0.968832 0.694535 1.468042 5 1 0 -1.227296 2.438069 0.236652 6 1 0 -1.114955 -2.440615 0.226921 7 1 0 -0.440998 -1.236985 2.264003 8 1 0 -0.505014 1.249378 2.279327 9 6 0 -2.428607 0.749267 -0.575508 10 1 0 -2.378665 1.154449 -1.591670 11 1 0 -3.393543 1.078841 -0.168059 12 6 0 -2.379778 -0.806617 -0.589606 13 1 0 -3.319029 -1.205496 -0.185083 14 1 0 -2.309296 -1.187500 -1.614093 15 8 0 2.058713 0.019552 0.394843 16 6 0 1.537186 -1.125731 -0.209370 17 6 0 1.516963 1.150164 -0.225393 18 6 0 0.376339 -0.707408 -1.030821 19 8 0 1.964156 -2.222290 0.034797 20 6 0 0.376024 0.702143 -1.051367 21 8 0 1.933673 2.255008 0.000908 22 1 0 0.054402 -1.342052 -1.849387 23 1 0 0.029076 1.329716 -1.863358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277359 0.8430708 0.6447193 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 812.8617432855 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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682737126 A.U. after 14 cycles Convg = 0.1642D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006446947 -0.002899852 -0.001120856 2 6 0.004379063 0.001922254 -0.000636287 3 6 -0.001014819 -0.004827699 -0.001112727 4 6 0.000558271 0.004820983 -0.002028552 5 1 0.000131606 -0.000367729 -0.000036224 6 1 0.001080516 0.000215452 -0.001053854 7 1 0.000069710 0.000509291 -0.000135782 8 1 0.000102216 -0.000162277 0.000015710 9 6 -0.000040954 0.000122464 -0.001057792 10 1 0.000118506 0.000268097 0.000142611 11 1 -0.000214139 0.000214601 -0.000262555 12 6 -0.000287319 -0.000256527 -0.000424976 13 1 -0.000121218 0.000122689 -0.000156615 14 1 0.000130086 -0.000320017 0.000145499 15 8 0.004924755 -0.000766075 -0.003778423 16 6 -0.006690371 -0.003161166 0.008497617 17 6 -0.007080670 0.004346156 0.006122815 18 6 -0.003122744 0.001339734 -0.001190725 19 8 0.002343611 0.000224621 -0.002585408 20 6 -0.002383519 -0.000712473 0.000461392 21 8 0.002075738 -0.000331395 -0.001912250 22 1 -0.000470007 0.000396948 0.001270295 23 1 -0.000935266 -0.000698081 0.000837087 ------------------------------------------------------------------- Cartesian Forces: Max 0.008497617 RMS 0.002550333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003628156 RMS 0.000816847 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. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02071 0.00181 0.00549 0.01138 0.01227 Eigenvalues --- 0.01544 0.01669 0.01846 0.02048 0.02440 Eigenvalues --- 0.02679 0.02762 0.02854 0.02982 0.03046 Eigenvalues --- 0.03372 0.04335 0.04534 0.04661 0.06096 Eigenvalues --- 0.06580 0.06842 0.07837 0.07864 0.08632 Eigenvalues --- 0.09128 0.09881 0.10373 0.11030 0.11207 Eigenvalues --- 0.12071 0.13208 0.13592 0.15032 0.15627 Eigenvalues --- 0.15817 0.19370 0.21343 0.24230 0.24870 Eigenvalues --- 0.24925 0.27771 0.28378 0.29400 0.29753 Eigenvalues --- 0.30600 0.31106 0.31878 0.32742 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34413 0.35202 Eigenvalues --- 0.35202 0.36608 0.38332 0.42798 0.44243 Eigenvalues --- 0.46967 1.04282 1.04283 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 -0.41081 -0.40915 -0.27851 -0.26300 -0.19389 R10 D73 D93 D96 D81 1 -0.18625 -0.16232 -0.15868 0.15138 0.14968 RFO step: Lambda0=5.571263826D-04 Lambda=-2.10734023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01724397 RMS(Int)= 0.00054799 Iteration 2 RMS(Cart)= 0.00044809 RMS(Int)= 0.00036048 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00036048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64860 -0.00222 0.00000 -0.01776 -0.01775 2.63085 R2 2.05558 0.00048 0.00000 0.00058 0.00066 2.05624 R3 2.85910 0.00062 0.00000 -0.00091 -0.00084 2.85826 R4 4.32120 -0.00363 0.00000 0.08915 0.08888 4.41008 R5 4.84206 -0.00206 0.00000 0.02949 0.02964 4.87170 R6 2.65533 -0.00169 0.00000 -0.01130 -0.01121 2.64411 R7 2.05566 0.00064 0.00000 0.00059 0.00062 2.05628 R8 2.86542 0.00039 0.00000 0.00306 0.00301 2.86844 R9 4.13240 -0.00308 0.00000 -0.04471 -0.04464 4.08776 R10 4.70406 -0.00199 0.00000 -0.06899 -0.06883 4.63523 R11 2.62721 0.00332 0.00000 0.01254 0.01264 2.63985 R12 2.05424 -0.00033 0.00000 -0.00073 -0.00073 2.05350 R13 2.05378 -0.00002 0.00000 -0.00035 -0.00035 2.05343 R14 5.08581 -0.00190 0.00000 0.07189 0.07177 5.15758 R15 4.93138 -0.00168 0.00000 -0.04805 -0.04812 4.88326 R16 2.06945 -0.00003 0.00000 -0.00038 -0.00038 2.06907 R17 2.07503 0.00016 0.00000 0.00141 0.00141 2.07644 R18 2.94176 0.00026 0.00000 0.00121 0.00123 2.94299 R19 2.07434 0.00001 0.00000 0.00024 0.00024 2.07459 R20 2.06976 -0.00002 0.00000 -0.00001 -0.00001 2.06975 R21 2.63800 0.00104 0.00000 0.00140 0.00125 2.63925 R22 2.64323 0.00197 0.00000 0.00780 0.00772 2.65095 R23 2.80122 0.00099 0.00000 0.00395 0.00396 2.80518 R24 2.27110 0.00007 0.00000 0.00001 0.00001 2.27111 R25 2.79315 0.00013 0.00000 -0.00523 -0.00515 2.78800 R26 2.27203 0.00007 0.00000 0.00072 0.00072 2.27275 R27 2.66395 -0.00110 0.00000 -0.01553 -0.01550 2.64845 R28 2.04969 -0.00001 0.00000 -0.00325 -0.00336 2.04634 R29 2.04715 0.00020 0.00000 -0.00401 -0.00399 2.04316 A1 2.07586 0.00003 0.00000 0.00637 0.00583 2.08168 A2 2.07705 0.00070 0.00000 0.01878 0.01809 2.09514 A3 1.72157 -0.00016 0.00000 -0.02709 -0.02685 1.69472 A4 2.15604 0.00009 0.00000 -0.03045 -0.03038 2.12566 A5 2.03800 -0.00081 0.00000 0.00056 -0.00007 2.03793 A6 1.47527 0.00054 0.00000 -0.00314 -0.00307 1.47220 A7 1.65423 -0.00033 0.00000 -0.02360 -0.02338 1.63084 A8 1.46499 -0.00075 0.00000 -0.02318 -0.02298 1.44201 A9 2.06022 0.00017 0.00000 -0.00285 -0.00282 2.05740 A10 2.06905 0.00060 0.00000 0.00905 0.00885 2.07790 A11 1.75605 -0.00032 0.00000 0.00027 0.00038 1.75643 A12 2.20459 -0.00013 0.00000 0.00684 0.00698 2.21156 A13 2.02719 -0.00063 0.00000 -0.00263 -0.00253 2.02466 A14 1.47935 0.00018 0.00000 -0.00733 -0.00733 1.47202 A15 1.67951 -0.00040 0.00000 -0.00251 -0.00244 1.67706 A16 1.47837 -0.00056 0.00000 -0.00796 -0.00798 1.47039 A17 2.06563 -0.00036 0.00000 -0.00030 -0.00044 2.06519 A18 2.09185 0.00054 0.00000 -0.00022 -0.00043 2.09142 A19 2.10095 -0.00021 0.00000 -0.00676 -0.00693 2.09402 A20 2.06609 -0.00030 0.00000 0.00339 0.00332 2.06940 A21 2.09367 0.00029 0.00000 0.00053 0.00053 2.09420 A22 2.09849 0.00004 0.00000 -0.00622 -0.00621 2.09229 A23 1.93076 -0.00028 0.00000 -0.00342 -0.00348 1.92729 A24 1.86613 0.00023 0.00000 0.00231 0.00234 1.86847 A25 1.96674 -0.00014 0.00000 0.00215 0.00217 1.96891 A26 1.84766 -0.00011 0.00000 -0.00474 -0.00474 1.84292 A27 1.93903 0.00032 0.00000 0.00219 0.00222 1.94125 A28 1.90806 -0.00002 0.00000 0.00115 0.00110 1.90916 A29 1.96579 -0.00014 0.00000 -0.00060 -0.00071 1.96508 A30 1.86689 0.00023 0.00000 0.00429 0.00427 1.87116 A31 1.93093 -0.00023 0.00000 -0.00365 -0.00358 1.92736 A32 1.91029 0.00000 0.00000 0.00359 0.00361 1.91390 A33 1.93698 0.00020 0.00000 -0.00091 -0.00089 1.93610 A34 1.84773 -0.00006 0.00000 -0.00252 -0.00252 1.84520 A35 1.90343 0.00029 0.00000 0.00635 0.00646 1.90988 A36 1.87643 -0.00051 0.00000 0.00082 -0.00073 1.87570 A37 2.12693 0.00000 0.00000 0.00375 0.00199 2.12892 A38 2.27613 0.00073 0.00000 0.00409 0.00233 2.27846 A39 1.87733 -0.00064 0.00000 -0.00026 -0.00181 1.87552 A40 2.12361 -0.00016 0.00000 -0.00034 -0.00228 2.12132 A41 2.28004 0.00095 0.00000 0.00755 0.00558 2.28562 A42 1.74382 -0.00104 0.00000 -0.01556 -0.01555 1.72827 A43 1.88412 0.00042 0.00000 0.01585 0.01577 1.89989 A44 1.56380 -0.00098 0.00000 -0.01663 -0.01666 1.54715 A45 2.30635 0.00069 0.00000 0.02075 0.02074 2.32709 A46 1.37505 0.00014 0.00000 -0.01612 -0.01598 1.35907 A47 1.86547 0.00049 0.00000 0.00286 0.00311 1.86858 A48 2.07776 -0.00002 0.00000 0.00807 0.00783 2.08559 A49 2.18216 -0.00043 0.00000 -0.00199 -0.00209 2.18007 A50 1.73874 -0.00114 0.00000 -0.01946 -0.01938 1.71937 A51 1.85336 0.00033 0.00000 -0.01413 -0.01420 1.83916 A52 1.56770 -0.00118 0.00000 -0.01505 -0.01505 1.55265 A53 2.26283 0.00056 0.00000 -0.01969 -0.01966 2.24317 A54 1.36358 0.00051 0.00000 -0.02203 -0.02186 1.34172 A55 1.87000 0.00089 0.00000 0.00940 0.00908 1.87908 A56 2.08344 0.00007 0.00000 0.01135 0.01033 2.09377 A57 2.20216 -0.00094 0.00000 0.01195 0.01113 2.21329 D1 -2.96280 -0.00079 0.00000 0.01414 0.01431 -2.94849 D2 -0.05863 -0.00059 0.00000 0.00253 0.00265 -0.05598 D3 0.64113 -0.00038 0.00000 -0.04650 -0.04670 0.59443 D4 -2.73789 -0.00019 0.00000 -0.05812 -0.05836 -2.79625 D5 -1.11128 -0.00008 0.00000 -0.00763 -0.00747 -1.11875 D6 1.79289 0.00012 0.00000 -0.01925 -0.01913 1.77375 D7 -1.15412 0.00005 0.00000 -0.00728 -0.00723 -1.16135 D8 1.75005 0.00024 0.00000 -0.01890 -0.01889 1.73116 D9 -2.79141 0.00003 0.00000 0.03711 0.03735 -2.75405 D10 1.48778 0.00018 0.00000 0.04318 0.04343 1.53121 D11 -0.60899 0.00014 0.00000 0.03896 0.03922 -0.56977 D12 0.80267 0.00022 0.00000 -0.02362 -0.02356 0.77911 D13 -1.20133 0.00037 0.00000 -0.01755 -0.01748 -1.21881 D14 2.98509 0.00033 0.00000 -0.02177 -0.02169 2.96339 D15 -1.00012 -0.00020 0.00000 -0.00429 -0.00437 -1.00449 D16 -3.00411 -0.00005 0.00000 0.00178 0.00171 -3.00241 D17 1.18230 -0.00010 0.00000 -0.00244 -0.00250 1.17980 D18 -0.60642 -0.00014 0.00000 -0.00770 -0.00785 -0.61427 D19 -2.61041 0.00001 0.00000 -0.00162 -0.00178 -2.61219 D20 1.57600 -0.00003 0.00000 -0.00585 -0.00599 1.57001 D21 -0.95877 -0.00024 0.00000 0.00474 0.00486 -0.95391 D22 0.98087 0.00038 0.00000 0.00342 0.00360 0.98447 D23 -3.05882 -0.00086 0.00000 -0.00423 -0.00446 -3.06328 D24 -1.11918 -0.00023 0.00000 -0.00555 -0.00573 -1.12491 D25 3.02166 0.00003 0.00000 0.00093 0.00100 3.02266 D26 0.11628 0.00024 0.00000 0.03600 0.03605 0.15232 D27 -0.65893 0.00010 0.00000 0.00707 0.00709 -0.65184 D28 2.71888 0.00031 0.00000 0.04214 0.04213 2.76101 D29 1.14150 -0.00037 0.00000 0.00716 0.00727 1.14876 D30 -1.76389 -0.00016 0.00000 0.04223 0.04232 -1.72157 D31 1.18467 -0.00028 0.00000 0.00900 0.00898 1.19365 D32 -1.72071 -0.00007 0.00000 0.04407 0.04403 -1.67668 D33 0.62131 -0.00014 0.00000 -0.01159 -0.01154 0.60977 D34 -1.47815 -0.00021 0.00000 -0.01851 -0.01843 -1.49658 D35 2.80045 -0.00016 0.00000 -0.01605 -0.01598 2.78447 D36 -3.04928 0.00016 0.00000 -0.00572 -0.00574 -3.05502 D37 1.13444 0.00009 0.00000 -0.01263 -0.01263 1.12181 D38 -0.87014 0.00014 0.00000 -0.01017 -0.01018 -0.88032 D39 -1.22320 0.00031 0.00000 -0.01282 -0.01288 -1.23608 D40 2.96052 0.00024 0.00000 -0.01973 -0.01977 2.94076 D41 0.95594 0.00029 0.00000 -0.01727 -0.01732 0.93862 D42 -1.62670 0.00018 0.00000 -0.01760 -0.01763 -1.64434 D43 2.55702 0.00011 0.00000 -0.02452 -0.02452 2.53250 D44 0.55244 0.00016 0.00000 -0.02206 -0.02207 0.53037 D45 0.96454 -0.00005 0.00000 -0.00422 -0.00408 0.96046 D46 -0.98154 -0.00028 0.00000 -0.00587 -0.00581 -0.98736 D47 3.07000 0.00038 0.00000 0.00459 0.00457 3.07457 D48 1.12391 0.00015 0.00000 0.00294 0.00284 1.12675 D49 0.01129 0.00019 0.00000 0.02289 0.02281 0.03410 D50 -2.89220 -0.00004 0.00000 0.03359 0.03352 -2.85869 D51 2.91540 0.00009 0.00000 -0.01144 -0.01137 2.90402 D52 0.01191 -0.00015 0.00000 -0.00074 -0.00067 0.01123 D53 -0.00618 0.00001 0.00000 -0.01144 -0.01136 -0.01754 D54 2.06812 0.00022 0.00000 -0.00404 -0.00401 2.06411 D55 -2.18200 0.00026 0.00000 -0.00547 -0.00543 -2.18744 D56 2.17173 -0.00021 0.00000 -0.01264 -0.01258 2.15914 D57 -2.03716 -0.00001 0.00000 -0.00524 -0.00524 -2.04239 D58 -0.00410 0.00004 0.00000 -0.00667 -0.00666 -0.01076 D59 -2.07863 -0.00018 0.00000 -0.01646 -0.01640 -2.09504 D60 -0.00433 0.00003 0.00000 -0.00905 -0.00905 -0.01339 D61 2.02872 0.00007 0.00000 -0.01049 -0.01047 2.01825 D62 -0.24071 0.00194 0.00000 0.06754 0.06745 -0.17326 D63 2.98420 -0.00057 0.00000 -0.03015 -0.03018 2.95402 D64 0.22968 -0.00188 0.00000 -0.07520 -0.07507 0.15460 D65 -2.97610 0.00035 0.00000 0.02616 0.02571 -2.95039 D66 -1.80363 -0.00137 0.00000 -0.04450 -0.04448 -1.84811 D67 -2.18796 -0.00165 0.00000 -0.04889 -0.04898 -2.23694 D68 0.15700 -0.00118 0.00000 -0.03253 -0.03256 0.12444 D69 2.75278 -0.00126 0.00000 -0.01971 -0.01960 2.73318 D70 1.24500 0.00137 0.00000 0.06446 0.06446 1.30946 D71 0.86067 0.00109 0.00000 0.06006 0.05996 0.92063 D72 -3.07756 0.00157 0.00000 0.07642 0.07638 -3.00118 D73 -0.48178 0.00148 0.00000 0.08925 0.08934 -0.39243 D74 1.79975 0.00127 0.00000 0.03315 0.03304 1.83279 D75 2.17399 0.00146 0.00000 0.02845 0.02847 2.20246 D76 -0.12674 0.00110 0.00000 0.05337 0.05346 -0.07329 D77 -2.77853 0.00135 0.00000 -0.00736 -0.00751 -2.78604 D78 -1.26985 -0.00116 0.00000 -0.08010 -0.08026 -1.35011 D79 -0.89561 -0.00097 0.00000 -0.08481 -0.08483 -0.98044 D80 3.08684 -0.00133 0.00000 -0.05988 -0.05984 3.02700 D81 0.43505 -0.00108 0.00000 -0.12061 -0.12081 0.31424 D82 -0.00155 0.00007 0.00000 0.00161 0.00163 0.00008 D83 0.01945 -0.00020 0.00000 0.00071 0.00071 0.02016 D84 1.84441 -0.00073 0.00000 -0.02215 -0.02221 1.82220 D85 -1.82991 -0.00058 0.00000 0.04363 0.04380 -1.78611 D86 -0.02512 0.00032 0.00000 0.00171 0.00172 -0.02340 D87 -0.00412 0.00005 0.00000 0.00080 0.00080 -0.00332 D88 1.82084 -0.00048 0.00000 -0.02205 -0.02213 1.79872 D89 -1.85348 -0.00032 0.00000 0.04373 0.04389 -1.80959 D90 -1.86393 0.00086 0.00000 0.01140 0.01133 -1.85260 D91 -1.84292 0.00060 0.00000 0.01050 0.01041 -1.83252 D92 -0.01796 0.00007 0.00000 -0.01235 -0.01252 -0.03048 D93 2.59090 0.00022 0.00000 0.05342 0.05349 2.64440 D94 1.86507 0.00076 0.00000 -0.00657 -0.00663 1.85844 D95 1.88608 0.00050 0.00000 -0.00747 -0.00756 1.87852 D96 -2.57215 -0.00004 0.00000 -0.03033 -0.03048 -2.60263 D97 0.03672 0.00012 0.00000 0.03545 0.03553 0.07225 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.072508 0.001800 NO RMS Displacement 0.017239 0.001200 NO Predicted change in Energy=-8.950226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367959 1.384275 0.321917 2 6 0 -1.278577 -1.340614 0.264552 3 6 0 -0.943079 -0.685942 1.454771 4 6 0 -0.969793 0.710629 1.473368 5 1 0 -1.222512 2.460737 0.258127 6 1 0 -1.146949 -2.419958 0.222950 7 1 0 -0.434115 -1.229872 2.245936 8 1 0 -0.472142 1.250959 2.274082 9 6 0 -2.425570 0.785320 -0.578334 10 1 0 -2.346729 1.199777 -1.588691 11 1 0 -3.400352 1.119787 -0.197145 12 6 0 -2.386556 -0.771364 -0.602854 13 1 0 -3.335363 -1.170636 -0.221323 14 1 0 -2.298740 -1.144433 -1.628870 15 8 0 2.062355 -0.018899 0.403825 16 6 0 1.491409 -1.159612 -0.164834 17 6 0 1.514370 1.125213 -0.195030 18 6 0 0.354183 -0.715151 -1.009069 19 8 0 1.927718 -2.260223 0.041710 20 6 0 0.390626 0.685444 -1.043820 21 8 0 1.984075 2.217220 -0.012391 22 1 0 0.013696 -1.346520 -1.820278 23 1 0 0.033968 1.323218 -1.840700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726958 0.000000 3 C 2.397848 1.399205 0.000000 4 C 1.392184 2.400871 1.396949 0.000000 5 H 1.088115 3.801770 3.378109 2.145590 0.000000 6 H 3.811932 1.088136 2.136763 3.375722 4.881406 7 H 3.377525 2.156678 1.086668 2.156235 4.265389 8 H 2.152025 3.377100 2.155142 1.086626 2.467933 9 C 1.512527 2.558446 2.914773 2.516813 2.225767 10 H 2.154635 3.321001 3.845625 3.392850 2.502923 11 H 2.114237 3.281565 3.468093 2.977523 2.597770 12 C 2.557248 1.517912 2.514904 2.917913 3.541576 13 H 3.270070 2.120222 2.960953 3.465120 4.228579 14 H 3.326603 2.159691 3.399539 3.851134 4.209071 15 O 3.707109 3.595574 3.253009 3.296976 4.118273 16 C 3.858014 2.808906 2.962130 3.498431 4.544358 17 C 2.939756 3.753941 3.470040 3.021009 3.078879 18 C 3.024051 2.163150 2.784645 3.154085 3.765371 19 O 4.921623 3.343002 3.566032 4.389895 5.679634 20 C 2.333714 2.933085 3.146811 2.861400 2.729275 21 O 3.470114 4.835264 4.375973 3.633542 3.227178 22 H 3.735667 2.452859 3.475302 4.005897 4.510341 23 H 2.577992 3.640174 3.981391 3.516511 2.697734 6 7 8 9 10 6 H 0.000000 7 H 2.452938 0.000000 8 H 4.258890 2.481282 0.000000 9 C 3.542701 4.000423 3.488406 0.000000 10 H 4.221848 4.926017 4.293916 1.094903 0.000000 11 H 4.217120 4.504231 3.833873 1.098805 1.747260 12 C 2.221810 3.483942 4.003940 1.557366 2.204282 13 H 2.558777 3.808952 4.504354 2.186537 2.909631 14 H 2.526425 4.300958 4.930254 2.200831 2.345046 15 O 4.012161 3.330494 3.396185 4.663998 4.989521 16 C 2.949539 3.086160 3.951544 4.392774 4.724975 17 C 4.452591 3.911692 3.171522 3.973107 4.105598 18 C 2.584112 3.388422 3.915033 3.188099 3.361226 19 O 3.084144 3.390943 4.803251 5.348916 5.735914 20 C 3.689494 3.895012 3.474572 2.856154 2.838052 21 O 5.600189 4.778088 3.492079 4.670717 4.719722 22 H 2.583437 4.092460 4.873061 3.469464 3.479780 23 H 4.434477 4.841277 4.146421 2.816422 2.397179 11 12 13 14 15 11 H 0.000000 12 C 2.183766 0.000000 13 H 2.291472 1.097825 0.000000 14 H 2.896563 1.095262 1.748274 0.000000 15 O 5.612391 4.623031 5.554518 4.941440 0.000000 16 C 5.396853 3.921888 4.827115 4.063110 1.396632 17 C 4.914725 4.356667 5.365774 4.663368 1.402821 18 C 4.257082 2.771249 3.800100 2.757977 2.323551 19 O 6.314258 4.609243 5.381116 4.679612 2.274377 20 C 3.908583 3.166935 4.243174 3.305061 2.320873 21 O 5.498231 5.327541 6.310122 5.679456 2.275871 22 H 4.513640 2.752114 3.715345 2.329128 3.302456 23 H 3.812769 3.431978 4.493783 3.402309 3.309611 16 17 18 19 20 16 C 0.000000 17 C 2.285140 0.000000 18 C 1.484440 2.322851 0.000000 19 O 1.201820 3.418784 2.442825 0.000000 20 C 2.321329 1.475344 1.401500 3.495423 0.000000 21 O 3.415985 1.202688 3.499817 4.478125 2.439111 22 H 2.226896 3.317065 1.082875 2.822292 2.207677 23 H 3.331232 2.222392 2.224657 4.468871 1.081194 21 22 23 21 O 0.000000 22 H 4.455456 0.000000 23 H 2.818664 2.669893 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 6 0 -1.389156 1.359063 0.322550 2 6 0 -1.243303 -1.363340 0.263006 3 6 0 -0.915274 -0.702434 1.451860 4 6 0 -0.970992 0.693266 1.471475 5 1 0 -1.266513 2.438356 0.258676 6 1 0 -1.089429 -2.439684 0.220036 7 1 0 -0.390934 -1.236047 2.240004 8 1 0 -0.480510 1.243437 2.269909 9 6 0 -2.438769 0.738660 -0.572520 10 1 0 -2.373893 1.155195 -1.583016 11 1 0 -3.418294 1.052537 -0.186017 12 6 0 -2.367448 -0.816860 -0.598222 13 1 0 -3.305710 -1.236021 -0.211974 14 1 0 -2.277268 -1.187485 -1.624918 15 8 0 2.070041 0.027658 0.385593 16 6 0 1.520014 -1.124414 -0.180781 17 6 0 1.495191 1.160409 -0.209661 18 6 0 0.369352 -0.703317 -1.018764 19 8 0 1.980247 -2.215798 0.022781 20 6 0 0.376413 0.697751 -1.052825 21 8 0 1.942986 2.261875 -0.028801 22 1 0 0.037840 -1.341225 -1.828573 23 1 0 0.002358 1.328366 -1.847424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288484 0.8422449 0.6434910 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 812.9928694100 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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682961762 A.U. after 13 cycles Convg = 0.7458D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004313518 -0.000744202 -0.002323970 2 6 -0.000037436 -0.000465815 -0.000156407 3 6 -0.000077951 -0.001355921 0.000033188 4 6 0.000406086 0.001521050 0.000032954 5 1 -0.000164898 -0.000513080 0.000321675 6 1 0.000991581 0.000240956 -0.001256327 7 1 -0.000590954 0.000073059 0.000417165 8 1 -0.000529897 0.000180632 0.000435766 9 6 -0.000745073 0.000061507 -0.000158068 10 1 0.000073491 0.000072653 0.000014007 11 1 0.000116002 -0.000045680 0.000009774 12 6 -0.000219247 -0.000041355 0.000033390 13 1 0.000124253 0.000487210 0.000269525 14 1 -0.000098560 -0.000227288 0.000087714 15 8 -0.000815622 -0.001054051 0.002191647 16 6 0.002947448 0.000460840 -0.002722084 17 6 0.002172162 0.001006198 -0.004474423 18 6 -0.001895209 0.001133246 0.000844103 19 8 -0.001522032 0.000611803 0.001195852 20 6 -0.002419789 0.000058337 0.002930175 21 8 -0.001720290 -0.000690636 0.001742435 22 1 0.000241135 -0.000765271 0.000515938 23 1 -0.000548719 -0.000004189 0.000015971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004474423 RMS 0.001289359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001379171 RMS 0.000370806 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. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01871 0.00406 0.00559 0.01125 0.01229 Eigenvalues --- 0.01536 0.01673 0.01863 0.02052 0.02424 Eigenvalues --- 0.02667 0.02809 0.02899 0.02966 0.03363 Eigenvalues --- 0.03383 0.04331 0.04527 0.04661 0.06065 Eigenvalues --- 0.06484 0.06855 0.07840 0.07883 0.08621 Eigenvalues --- 0.09243 0.09925 0.10456 0.11255 0.11410 Eigenvalues --- 0.12356 0.13272 0.13749 0.14918 0.15561 Eigenvalues --- 0.15882 0.19430 0.21394 0.24260 0.24978 Eigenvalues --- 0.25000 0.27780 0.28391 0.29466 0.29777 Eigenvalues --- 0.30684 0.31231 0.31945 0.32814 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34413 0.35202 Eigenvalues --- 0.35202 0.36684 0.38366 0.42821 0.44399 Eigenvalues --- 0.46969 1.04282 1.04301 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R14 R10 1 -0.44758 -0.37950 -0.28553 -0.25524 -0.21041 R5 D93 D96 D73 D69 1 -0.17134 -0.16112 0.15595 -0.15356 -0.13966 RFO step: Lambda0=1.243236998D-04 Lambda=-6.08117443D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01403588 RMS(Int)= 0.00018038 Iteration 2 RMS(Cart)= 0.00016009 RMS(Int)= 0.00009467 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63085 -0.00008 0.00000 0.00113 0.00114 2.63199 R2 2.05624 -0.00027 0.00000 -0.00171 -0.00168 2.05456 R3 2.85826 0.00031 0.00000 0.00281 0.00279 2.86106 R4 4.41008 -0.00138 0.00000 -0.05230 -0.05240 4.35768 R5 4.87170 -0.00083 0.00000 -0.04637 -0.04632 4.82538 R6 2.64411 0.00034 0.00000 -0.00505 -0.00497 2.63914 R7 2.05628 -0.00003 0.00000 -0.00085 -0.00088 2.05540 R8 2.86844 0.00001 0.00000 -0.00414 -0.00413 2.86430 R9 4.08776 -0.00031 0.00000 0.11684 0.11665 4.20441 R10 4.63523 -0.00041 0.00000 0.07619 0.07636 4.71159 R11 2.63985 0.00118 0.00000 0.00322 0.00331 2.64316 R12 2.05350 -0.00001 0.00000 -0.00036 -0.00036 2.05314 R13 2.05343 0.00017 0.00000 0.00079 0.00079 2.05422 R14 5.15758 -0.00080 0.00000 -0.04365 -0.04367 5.11392 R15 4.88326 -0.00032 0.00000 0.08112 0.08116 4.96443 R16 2.06907 0.00002 0.00000 0.00035 0.00035 2.06942 R17 2.07644 -0.00011 0.00000 -0.00075 -0.00075 2.07569 R18 2.94299 -0.00013 0.00000 0.00036 0.00035 2.94335 R19 2.07459 -0.00019 0.00000 0.00001 0.00001 2.07460 R20 2.06975 -0.00002 0.00000 -0.00021 -0.00021 2.06954 R21 2.63925 -0.00047 0.00000 0.00147 0.00139 2.64065 R22 2.65095 0.00081 0.00000 -0.00199 -0.00200 2.64894 R23 2.80518 0.00008 0.00000 -0.00373 -0.00375 2.80143 R24 2.27111 -0.00091 0.00000 0.00001 0.00001 2.27112 R25 2.78800 -0.00060 0.00000 0.00191 0.00196 2.78996 R26 2.27275 -0.00104 0.00000 -0.00088 -0.00088 2.27187 R27 2.64845 -0.00054 0.00000 -0.00386 -0.00389 2.64456 R28 2.04634 0.00013 0.00000 -0.00170 -0.00179 2.04455 R29 2.04316 0.00038 0.00000 0.00169 0.00167 2.04483 A1 2.08168 -0.00008 0.00000 -0.00437 -0.00451 2.07718 A2 2.09514 0.00002 0.00000 -0.00438 -0.00462 2.09052 A3 1.69472 0.00039 0.00000 0.01638 0.01640 1.71112 A4 2.12566 0.00055 0.00000 0.02151 0.02155 2.14721 A5 2.03793 -0.00019 0.00000 -0.00304 -0.00320 2.03473 A6 1.47220 0.00022 0.00000 0.00288 0.00288 1.47508 A7 1.63084 -0.00010 0.00000 0.01048 0.01054 1.64138 A8 1.44201 -0.00021 0.00000 0.00430 0.00430 1.44631 A9 2.05740 0.00019 0.00000 0.00866 0.00831 2.06570 A10 2.07790 -0.00009 0.00000 0.00422 0.00389 2.08179 A11 1.75643 0.00010 0.00000 -0.01567 -0.01568 1.74075 A12 2.21156 0.00014 0.00000 -0.02418 -0.02416 2.18740 A13 2.02466 -0.00005 0.00000 0.00989 0.00948 2.03414 A14 1.47202 -0.00039 0.00000 -0.01132 -0.01132 1.46070 A15 1.67706 -0.00021 0.00000 -0.01361 -0.01355 1.66351 A16 1.47039 0.00010 0.00000 -0.00446 -0.00442 1.46596 A17 2.06519 -0.00015 0.00000 0.00192 0.00204 2.06724 A18 2.09142 0.00038 0.00000 0.00196 0.00188 2.09331 A19 2.09402 -0.00022 0.00000 -0.00232 -0.00239 2.09164 A20 2.06940 -0.00025 0.00000 -0.00062 -0.00057 2.06883 A21 2.09420 0.00015 0.00000 -0.00064 -0.00067 2.09354 A22 2.09229 0.00015 0.00000 0.00232 0.00229 2.09458 A23 1.92729 -0.00011 0.00000 0.00058 0.00056 1.92785 A24 1.86847 0.00002 0.00000 -0.00109 -0.00112 1.86735 A25 1.96891 0.00003 0.00000 -0.00052 -0.00044 1.96846 A26 1.84292 0.00003 0.00000 0.00080 0.00081 1.84373 A27 1.94125 0.00005 0.00000 -0.00026 -0.00029 1.94095 A28 1.90916 -0.00001 0.00000 0.00056 0.00054 1.90970 A29 1.96508 0.00012 0.00000 0.00221 0.00231 1.96739 A30 1.87116 -0.00004 0.00000 -0.00256 -0.00259 1.86857 A31 1.92736 -0.00003 0.00000 0.00138 0.00133 1.92869 A32 1.91390 -0.00005 0.00000 -0.00394 -0.00397 1.90993 A33 1.93610 -0.00009 0.00000 0.00205 0.00201 1.93811 A34 1.84520 0.00009 0.00000 0.00050 0.00052 1.84572 A35 1.90988 -0.00059 0.00000 -0.00307 -0.00303 1.90685 A36 1.87570 0.00034 0.00000 0.00112 0.00112 1.87682 A37 2.12892 -0.00004 0.00000 -0.00173 -0.00176 2.12716 A38 2.27846 -0.00028 0.00000 0.00078 0.00074 2.27921 A39 1.87552 0.00007 0.00000 -0.00001 -0.00026 1.87526 A40 2.12132 -0.00024 0.00000 0.00225 0.00178 2.12310 A41 2.28562 0.00022 0.00000 -0.00039 -0.00086 2.28477 A42 1.72827 -0.00018 0.00000 -0.00272 -0.00270 1.72557 A43 1.89989 0.00012 0.00000 -0.01696 -0.01698 1.88290 A44 1.54715 0.00000 0.00000 0.00306 0.00303 1.55018 A45 2.32709 0.00015 0.00000 -0.02349 -0.02347 2.30362 A46 1.35907 -0.00044 0.00000 -0.01336 -0.01332 1.34575 A47 1.86858 -0.00018 0.00000 0.00124 0.00109 1.86967 A48 2.08559 -0.00041 0.00000 0.00338 0.00297 2.08856 A49 2.18007 0.00065 0.00000 0.01588 0.01570 2.19578 A50 1.71937 -0.00041 0.00000 -0.00090 -0.00089 1.71848 A51 1.83916 0.00024 0.00000 0.01519 0.01513 1.85429 A52 1.55265 -0.00037 0.00000 -0.00450 -0.00454 1.54811 A53 2.24317 0.00023 0.00000 0.01815 0.01812 2.26129 A54 1.34172 0.00013 0.00000 0.00125 0.00129 1.34301 A55 1.87908 0.00021 0.00000 -0.00113 -0.00111 1.87798 A56 2.09377 -0.00001 0.00000 0.00180 0.00169 2.09546 A57 2.21329 -0.00021 0.00000 -0.00737 -0.00738 2.20592 D1 -2.94849 -0.00051 0.00000 -0.02441 -0.02440 -2.97289 D2 -0.05598 -0.00027 0.00000 -0.01932 -0.01930 -0.07528 D3 0.59443 0.00024 0.00000 0.00931 0.00927 0.60370 D4 -2.79625 0.00048 0.00000 0.01439 0.01437 -2.78188 D5 -1.11875 0.00012 0.00000 -0.01194 -0.01197 -1.13072 D6 1.77375 0.00036 0.00000 -0.00685 -0.00687 1.76689 D7 -1.16135 0.00012 0.00000 -0.00850 -0.00847 -1.16982 D8 1.73116 0.00036 0.00000 -0.00341 -0.00337 1.72778 D9 -2.75405 -0.00042 0.00000 -0.01105 -0.01103 -2.76508 D10 1.53121 -0.00040 0.00000 -0.01168 -0.01165 1.51956 D11 -0.56977 -0.00042 0.00000 -0.01134 -0.01131 -0.58109 D12 0.77911 0.00029 0.00000 0.02214 0.02213 0.80124 D13 -1.21881 0.00030 0.00000 0.02150 0.02150 -1.19730 D14 2.96339 0.00029 0.00000 0.02185 0.02184 2.98524 D15 -1.00449 -0.00002 0.00000 0.01362 0.01360 -0.99088 D16 -3.00241 -0.00001 0.00000 0.01298 0.01298 -2.98943 D17 1.17980 -0.00002 0.00000 0.01333 0.01332 1.19311 D18 -0.61427 0.00011 0.00000 0.01588 0.01586 -0.59841 D19 -2.61219 0.00012 0.00000 0.01524 0.01523 -2.59696 D20 1.57001 0.00011 0.00000 0.01559 0.01557 1.58558 D21 -0.95391 -0.00009 0.00000 -0.00726 -0.00731 -0.96122 D22 0.98447 0.00006 0.00000 -0.00475 -0.00475 0.97972 D23 -3.06328 -0.00015 0.00000 -0.00706 -0.00720 -3.07047 D24 -1.12491 0.00000 0.00000 -0.00455 -0.00463 -1.12954 D25 3.02266 -0.00036 0.00000 -0.03476 -0.03479 2.98787 D26 0.15232 -0.00036 0.00000 -0.04075 -0.04079 0.11153 D27 -0.65184 -0.00025 0.00000 0.01347 0.01350 -0.63834 D28 2.76101 -0.00026 0.00000 0.00748 0.00749 2.76851 D29 1.14876 -0.00048 0.00000 -0.01097 -0.01096 1.13780 D30 -1.72157 -0.00048 0.00000 -0.01696 -0.01696 -1.73853 D31 1.19365 -0.00007 0.00000 -0.00821 -0.00816 1.18550 D32 -1.67668 -0.00007 0.00000 -0.01420 -0.01416 -1.69084 D33 0.60977 0.00023 0.00000 -0.01518 -0.01523 0.59454 D34 -1.49658 0.00025 0.00000 -0.00992 -0.00997 -1.50656 D35 2.78447 0.00018 0.00000 -0.00981 -0.00985 2.77463 D36 -3.05502 0.00040 0.00000 0.03185 0.03190 -3.02313 D37 1.12181 0.00042 0.00000 0.03711 0.03715 1.15896 D38 -0.88032 0.00035 0.00000 0.03722 0.03728 -0.84304 D39 -1.23608 0.00027 0.00000 0.01037 0.01037 -1.22571 D40 2.94076 0.00028 0.00000 0.01563 0.01562 2.95638 D41 0.93862 0.00022 0.00000 0.01574 0.01575 0.95438 D42 -1.64434 0.00002 0.00000 0.01503 0.01501 -1.62932 D43 2.53250 0.00004 0.00000 0.02029 0.02027 2.55277 D44 0.53037 -0.00003 0.00000 0.02040 0.02040 0.55076 D45 0.96046 -0.00025 0.00000 -0.00781 -0.00782 0.95265 D46 -0.98736 -0.00001 0.00000 -0.00281 -0.00279 -0.99015 D47 3.07457 -0.00038 0.00000 -0.01099 -0.01095 3.06362 D48 1.12675 -0.00014 0.00000 -0.00599 -0.00592 1.12083 D49 0.03410 0.00005 0.00000 -0.01111 -0.01108 0.02302 D50 -2.85869 -0.00018 0.00000 -0.01576 -0.01575 -2.87444 D51 2.90402 0.00015 0.00000 -0.00443 -0.00440 2.89962 D52 0.01123 -0.00009 0.00000 -0.00907 -0.00907 0.00216 D53 -0.01754 0.00006 0.00000 0.01436 0.01436 -0.00318 D54 2.06411 0.00005 0.00000 0.00989 0.00990 2.07401 D55 -2.18744 0.00008 0.00000 0.00933 0.00932 -2.17812 D56 2.15914 -0.00002 0.00000 0.01453 0.01453 2.17368 D57 -2.04239 -0.00003 0.00000 0.01006 0.01007 -2.03232 D58 -0.01076 0.00000 0.00000 0.00950 0.00949 -0.00126 D59 -2.09504 0.00003 0.00000 0.01569 0.01568 -2.07936 D60 -0.01339 0.00002 0.00000 0.01122 0.01122 -0.00217 D61 2.01825 0.00005 0.00000 0.01066 0.01064 2.02889 D62 -0.17326 -0.00072 0.00000 -0.00717 -0.00719 -0.18044 D63 2.95402 0.00037 0.00000 0.00399 0.00395 2.95797 D64 0.15460 0.00074 0.00000 0.01938 0.01937 0.17397 D65 -2.95039 -0.00042 0.00000 -0.02742 -0.02752 -2.97792 D66 -1.84811 0.00047 0.00000 0.01073 0.01075 -1.83736 D67 -2.23694 0.00036 0.00000 0.01535 0.01536 -2.22158 D68 0.12444 0.00047 0.00000 -0.00846 -0.00847 0.11596 D69 2.73318 0.00080 0.00000 0.02966 0.02958 2.76276 D70 1.30946 -0.00076 0.00000 -0.00170 -0.00167 1.30779 D71 0.92063 -0.00086 0.00000 0.00293 0.00293 0.92356 D72 -3.00118 -0.00075 0.00000 -0.02089 -0.02089 -3.02207 D73 -0.39243 -0.00042 0.00000 0.01723 0.01716 -0.37528 D74 1.83279 -0.00033 0.00000 -0.00915 -0.00920 1.82358 D75 2.20246 -0.00033 0.00000 -0.00747 -0.00752 2.19493 D76 -0.07329 -0.00048 0.00000 -0.02495 -0.02496 -0.09824 D77 -2.78604 -0.00041 0.00000 -0.00906 -0.00908 -2.79512 D78 -1.35011 0.00096 0.00000 0.04374 0.04369 -1.30642 D79 -0.98044 0.00095 0.00000 0.04542 0.04538 -0.93507 D80 3.02700 0.00080 0.00000 0.02794 0.02794 3.05494 D81 0.31424 0.00088 0.00000 0.04383 0.04382 0.35806 D82 0.00008 0.00009 0.00000 0.00578 0.00578 0.00586 D83 0.02016 0.00001 0.00000 0.00832 0.00837 0.02853 D84 1.82220 -0.00019 0.00000 0.01044 0.01045 1.83265 D85 -1.78611 -0.00019 0.00000 -0.00377 -0.00368 -1.78979 D86 -0.02340 0.00023 0.00000 0.00796 0.00790 -0.01550 D87 -0.00332 0.00015 0.00000 0.01049 0.01049 0.00717 D88 1.79872 -0.00006 0.00000 0.01262 0.01257 1.81128 D89 -1.80959 -0.00006 0.00000 -0.00159 -0.00156 -1.81115 D90 -1.85260 0.00033 0.00000 0.01542 0.01540 -1.83720 D91 -1.83252 0.00025 0.00000 0.01796 0.01799 -1.81453 D92 -0.03048 0.00005 0.00000 0.02008 0.02007 -0.01041 D93 2.64440 0.00004 0.00000 0.00587 0.00594 2.65034 D94 1.85844 0.00041 0.00000 -0.02009 -0.02027 1.83817 D95 1.87852 0.00033 0.00000 -0.01755 -0.01768 1.86084 D96 -2.60263 0.00013 0.00000 -0.01543 -0.01560 -2.61823 D97 0.07225 0.00013 0.00000 -0.02964 -0.02973 0.04252 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.054842 0.001800 NO RMS Displacement 0.014043 0.001200 NO Predicted change in Energy=-2.617443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343909 1.374135 0.310261 2 6 0 -1.307598 -1.354838 0.280500 3 6 0 -0.955750 -0.695652 1.460371 4 6 0 -0.961236 0.703010 1.469144 5 1 0 -1.201203 2.450414 0.252675 6 1 0 -1.164118 -2.431718 0.227889 7 1 0 -0.454785 -1.239336 2.256530 8 1 0 -0.463382 1.243647 2.270092 9 6 0 -2.416382 0.784298 -0.580866 10 1 0 -2.338642 1.191707 -1.594370 11 1 0 -3.383140 1.134326 -0.194394 12 6 0 -2.398242 -0.773068 -0.596689 13 1 0 -3.355076 -1.153341 -0.215783 14 1 0 -2.312500 -1.155000 -1.619494 15 8 0 2.062777 -0.004790 0.404540 16 6 0 1.505637 -1.147740 -0.175030 17 6 0 1.516027 1.134499 -0.202105 18 6 0 0.373643 -0.710245 -1.026414 19 8 0 1.943308 -2.246159 0.040143 20 6 0 0.390064 0.688953 -1.046735 21 8 0 1.956132 2.233436 0.007606 22 1 0 0.026162 -1.350908 -1.826026 23 1 0 0.026177 1.323724 -1.843942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729376 0.000000 3 C 2.399466 1.396574 0.000000 4 C 1.392788 2.401578 1.398700 0.000000 5 H 1.087225 3.806841 3.378833 2.142616 0.000000 6 H 3.810987 1.087670 2.139241 3.377631 4.882336 7 H 3.377682 2.155302 1.086475 2.156195 4.264602 8 H 2.152509 3.379837 2.158461 1.087044 2.463867 9 C 1.514006 2.558760 2.913820 2.515274 2.224274 10 H 2.156477 3.326120 3.847851 3.394288 2.507925 11 H 2.114391 3.275566 3.461111 2.969682 2.587046 12 C 2.558252 1.515724 2.513617 2.917440 3.541914 13 H 3.272560 2.116380 2.962387 3.466337 4.224415 14 H 3.325454 2.158643 3.396666 3.849390 4.211770 15 O 3.676388 3.632828 3.271632 3.283141 4.087133 16 C 3.836049 2.857392 2.989540 3.494860 4.522901 17 C 2.915335 3.795071 3.496135 3.019286 3.053161 18 C 3.013523 2.224880 2.819857 3.163384 3.755792 19 O 4.897477 3.379440 3.581292 4.379042 5.656051 20 C 2.305986 2.969964 3.164479 2.855846 2.706167 21 O 3.423488 4.858200 4.378257 3.604071 3.174256 22 H 3.723798 2.493267 3.491979 4.006455 4.503051 23 H 2.553481 3.669727 3.995064 3.512379 2.678002 6 7 8 9 10 6 H 0.000000 7 H 2.457705 0.000000 8 H 4.262620 2.483035 0.000000 9 C 3.544715 3.999222 3.486140 0.000000 10 H 4.222480 4.928318 4.295738 1.095087 0.000000 11 H 4.221261 4.496283 3.822385 1.098408 1.747628 12 C 2.225783 3.483574 4.003655 1.557552 2.204373 13 H 2.575148 3.812010 4.504112 2.183776 2.903944 14 H 2.522224 4.299044 4.929668 2.202366 2.346987 15 O 4.041539 3.360370 3.379402 4.653660 4.979933 16 C 2.989738 3.124761 3.946440 4.390867 4.718688 17 C 4.481738 3.945134 3.168869 3.966099 4.098798 18 C 2.627061 3.426944 3.922404 3.196313 3.361024 19 O 3.118618 3.417149 4.789945 5.345673 5.729367 20 C 3.711972 3.917094 3.469495 2.846448 2.828162 21 O 5.616773 4.788562 3.457249 4.643833 4.700703 22 H 2.608349 4.112301 4.873351 3.474989 3.480065 23 H 4.451138 4.859472 4.143833 2.802220 2.381613 11 12 13 14 15 11 H 0.000000 12 C 2.184037 0.000000 13 H 2.287940 1.097829 0.000000 14 H 2.901412 1.095151 1.748534 0.000000 15 O 5.595920 4.636098 5.572890 4.956081 0.000000 16 C 5.395215 3.944420 4.860888 4.082242 1.397369 17 C 4.899173 4.372186 5.381640 4.680642 1.401761 18 C 4.267097 2.805701 3.841458 2.786560 2.323460 19 O 6.312981 4.628673 5.415960 4.696480 2.273937 20 C 3.893830 3.180361 4.255655 3.321455 2.320657 21 O 5.454967 5.325862 6.303102 5.687721 2.275651 22 H 4.523489 2.779012 3.750291 2.355923 3.306850 23 H 3.792140 3.439475 4.496624 3.415239 3.311851 16 17 18 19 20 16 C 0.000000 17 C 2.282424 0.000000 18 C 1.482453 2.321122 0.000000 19 O 1.201823 3.416153 2.441397 0.000000 20 C 2.319012 1.476382 1.399442 3.494103 0.000000 21 O 3.415941 1.202220 3.498389 4.479731 2.439187 22 H 2.226188 3.321756 1.081930 2.821261 2.213764 23 H 3.328994 2.225103 2.219486 4.468695 1.082075 21 22 23 21 O 0.000000 22 H 4.464808 0.000000 23 H 2.824983 2.674692 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 6 0 -1.351403 1.360681 0.311390 2 6 0 -1.286885 -1.367702 0.275944 3 6 0 -0.936904 -0.707237 1.455655 4 6 0 -0.956875 0.691272 1.467286 5 1 0 -1.220125 2.438497 0.255384 6 1 0 -1.132456 -2.442927 0.220546 7 1 0 -0.426952 -1.247264 2.248591 8 1 0 -0.461272 1.235464 2.267222 9 6 0 -2.421461 0.761499 -0.576401 10 1 0 -2.352249 1.171703 -1.589396 11 1 0 -3.390154 1.100696 -0.185148 12 6 0 -2.387218 -0.795559 -0.595457 13 1 0 -3.338430 -1.186510 -0.211292 14 1 0 -2.301849 -1.174551 -1.619387 15 8 0 2.069786 0.017047 0.388509 16 6 0 1.522093 -1.130480 -0.191023 17 6 0 1.508670 1.151794 -0.213515 18 6 0 0.382020 -0.703084 -1.036737 19 8 0 1.972052 -2.224715 0.020077 20 6 0 0.383825 0.696247 -1.054291 21 8 0 1.938226 2.254827 -0.003434 22 1 0 0.037824 -1.345736 -1.836174 23 1 0 0.009993 1.328782 -1.848668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2261347 0.8409595 0.6430186 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 812.3599351587 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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683228841 A.U. after 12 cycles Convg = 0.8382D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001925245 -0.000921532 0.000030431 2 6 0.000882331 0.000438015 0.001398792 3 6 0.000572456 -0.002199565 -0.001296826 4 6 -0.000475221 0.002594965 -0.000910532 5 1 0.000520108 0.000071167 -0.000227133 6 1 0.000189261 0.000055312 -0.000754949 7 1 -0.000207413 -0.000132082 0.000277719 8 1 -0.000289626 -0.000259671 0.000052900 9 6 0.000262059 0.000131495 -0.000205372 10 1 0.000041874 0.000005692 0.000001448 11 1 0.000065516 -0.000101504 0.000014842 12 6 -0.000009387 -0.000091947 -0.000386844 13 1 -0.000006299 0.000093331 0.000039835 14 1 -0.000080111 -0.000190785 0.000023445 15 8 0.000370962 -0.000170251 0.000023915 16 6 0.000679491 -0.000492012 -0.001177404 17 6 -0.001002518 0.001322028 0.001442240 18 6 -0.000177390 0.002428368 0.000844540 19 8 -0.000780001 0.000116230 0.000680144 20 6 -0.001608863 -0.001655648 -0.000469582 21 8 -0.000034679 -0.000582643 -0.000257849 22 1 -0.000514479 -0.000538705 0.000303960 23 1 -0.000323315 0.000079741 0.000552279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594965 RMS 0.000812414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001755350 RMS 0.000296586 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01599 0.00276 0.00543 0.01202 0.01268 Eigenvalues --- 0.01603 0.01670 0.01855 0.02052 0.02404 Eigenvalues --- 0.02611 0.02721 0.02840 0.02946 0.03358 Eigenvalues --- 0.03400 0.04346 0.04535 0.04659 0.06072 Eigenvalues --- 0.06423 0.06855 0.07857 0.07882 0.08653 Eigenvalues --- 0.09221 0.10120 0.10440 0.11229 0.11500 Eigenvalues --- 0.12342 0.13291 0.13722 0.14958 0.15577 Eigenvalues --- 0.15887 0.19439 0.21366 0.24263 0.25002 Eigenvalues --- 0.25005 0.27794 0.28482 0.29543 0.29765 Eigenvalues --- 0.30767 0.31285 0.31938 0.32819 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34429 0.35202 Eigenvalues --- 0.35203 0.36697 0.38354 0.42824 0.44368 Eigenvalues --- 0.46935 1.04282 1.04300 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R14 D96 1 -0.42314 -0.37303 -0.26696 -0.24735 0.18199 R10 D93 D69 D81 R5 1 -0.17845 -0.16801 -0.15869 0.15546 -0.15360 RFO step: Lambda0=4.693857370D-06 Lambda=-2.71266545D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01106589 RMS(Int)= 0.00010415 Iteration 2 RMS(Cart)= 0.00009469 RMS(Int)= 0.00005661 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63199 -0.00109 0.00000 0.00233 0.00235 2.63433 R2 2.05456 0.00028 0.00000 0.00093 0.00089 2.05545 R3 2.86106 -0.00007 0.00000 0.00247 0.00246 2.86352 R4 4.35768 -0.00108 0.00000 -0.07986 -0.07993 4.27775 R5 4.82538 -0.00077 0.00000 -0.06700 -0.06691 4.75847 R6 2.63914 -0.00114 0.00000 -0.00465 -0.00464 2.63450 R7 2.05540 -0.00004 0.00000 -0.00026 -0.00027 2.05512 R8 2.86430 0.00007 0.00000 -0.00157 -0.00153 2.86277 R9 4.20441 -0.00060 0.00000 0.06873 0.06864 4.27306 R10 4.71159 -0.00044 0.00000 0.03799 0.03803 4.74962 R11 2.64316 0.00176 0.00000 0.00242 0.00245 2.64561 R12 2.05314 0.00018 0.00000 0.00058 0.00058 2.05372 R13 2.05422 -0.00022 0.00000 -0.00080 -0.00080 2.05341 R14 5.11392 -0.00054 0.00000 -0.06949 -0.06946 5.04446 R15 4.96443 -0.00022 0.00000 0.05217 0.05218 5.01661 R16 2.06942 0.00000 0.00000 0.00019 0.00019 2.06960 R17 2.07569 -0.00008 0.00000 -0.00079 -0.00079 2.07490 R18 2.94335 -0.00001 0.00000 0.00032 0.00036 2.94370 R19 2.07460 -0.00001 0.00000 0.00042 0.00042 2.07501 R20 2.06954 0.00003 0.00000 -0.00005 -0.00005 2.06949 R21 2.64065 0.00012 0.00000 0.00277 0.00276 2.64340 R22 2.64894 0.00024 0.00000 -0.00151 -0.00153 2.64741 R23 2.80143 -0.00017 0.00000 -0.00449 -0.00447 2.79696 R24 2.27112 -0.00027 0.00000 0.00002 0.00002 2.27114 R25 2.78996 0.00022 0.00000 0.00527 0.00526 2.79522 R26 2.27187 -0.00059 0.00000 -0.00117 -0.00117 2.27070 R27 2.64456 -0.00128 0.00000 -0.00247 -0.00251 2.64205 R28 2.04455 0.00043 0.00000 0.00071 0.00069 2.04524 R29 2.04483 0.00003 0.00000 0.00019 0.00010 2.04493 A1 2.07718 0.00004 0.00000 -0.00527 -0.00537 2.07181 A2 2.09052 0.00009 0.00000 -0.00470 -0.00490 2.08562 A3 1.71112 0.00005 0.00000 0.01553 0.01556 1.72668 A4 2.14721 0.00012 0.00000 0.02215 0.02226 2.16947 A5 2.03473 -0.00013 0.00000 -0.00108 -0.00120 2.03353 A6 1.47508 0.00004 0.00000 -0.00066 -0.00070 1.47438 A7 1.64138 -0.00023 0.00000 0.00849 0.00853 1.64992 A8 1.44631 -0.00023 0.00000 0.00385 0.00384 1.45015 A9 2.06570 0.00025 0.00000 0.00861 0.00847 2.07418 A10 2.08179 0.00025 0.00000 0.00497 0.00474 2.08653 A11 1.74075 -0.00008 0.00000 -0.01475 -0.01471 1.72604 A12 2.18740 0.00005 0.00000 -0.01840 -0.01840 2.16901 A13 2.03414 -0.00043 0.00000 0.00168 0.00145 2.03559 A14 1.46070 -0.00012 0.00000 -0.00535 -0.00536 1.45534 A15 1.66351 -0.00027 0.00000 -0.01150 -0.01147 1.65204 A16 1.46596 -0.00025 0.00000 -0.00779 -0.00774 1.45823 A17 2.06724 -0.00020 0.00000 0.00029 0.00031 2.06755 A18 2.09331 0.00015 0.00000 0.00174 0.00169 2.09500 A19 2.09164 0.00008 0.00000 0.00067 0.00063 2.09226 A20 2.06883 -0.00009 0.00000 -0.00026 -0.00021 2.06862 A21 2.09354 0.00026 0.00000 0.00060 0.00057 2.09411 A22 2.09458 -0.00017 0.00000 -0.00147 -0.00150 2.09308 A23 1.92785 -0.00006 0.00000 0.00067 0.00065 1.92850 A24 1.86735 -0.00001 0.00000 -0.00029 -0.00030 1.86705 A25 1.96846 0.00011 0.00000 -0.00056 -0.00052 1.96795 A26 1.84373 0.00004 0.00000 0.00117 0.00117 1.84491 A27 1.94095 -0.00002 0.00000 -0.00085 -0.00084 1.94011 A28 1.90970 -0.00007 0.00000 0.00000 -0.00004 1.90967 A29 1.96739 -0.00010 0.00000 0.00065 0.00075 1.96814 A30 1.86857 0.00003 0.00000 0.00026 0.00023 1.86880 A31 1.92869 0.00000 0.00000 -0.00091 -0.00094 1.92775 A32 1.90993 0.00006 0.00000 -0.00110 -0.00114 1.90879 A33 1.93811 0.00004 0.00000 0.00203 0.00202 1.94012 A34 1.84572 -0.00003 0.00000 -0.00114 -0.00112 1.84461 A35 1.90685 -0.00025 0.00000 0.00074 0.00075 1.90761 A36 1.87682 -0.00003 0.00000 -0.00050 -0.00053 1.87629 A37 2.12716 0.00012 0.00000 -0.00046 -0.00056 2.12659 A38 2.27921 -0.00009 0.00000 0.00103 0.00093 2.28013 A39 1.87526 -0.00015 0.00000 0.00037 0.00029 1.87555 A40 2.12310 0.00003 0.00000 0.00155 0.00144 2.12454 A41 2.28477 0.00012 0.00000 -0.00166 -0.00177 2.28299 A42 1.72557 -0.00044 0.00000 -0.00259 -0.00257 1.72301 A43 1.88290 0.00021 0.00000 -0.01331 -0.01332 1.86959 A44 1.55018 -0.00032 0.00000 0.00078 0.00079 1.55097 A45 2.30362 0.00022 0.00000 -0.01755 -0.01754 2.28608 A46 1.34575 -0.00026 0.00000 -0.01186 -0.01184 1.33390 A47 1.86967 0.00028 0.00000 0.00444 0.00438 1.87405 A48 2.08856 -0.00031 0.00000 0.00123 0.00097 2.08953 A49 2.19578 0.00014 0.00000 0.01025 0.01006 2.20583 A50 1.71848 -0.00060 0.00000 -0.00679 -0.00677 1.71171 A51 1.85429 0.00023 0.00000 0.01532 0.01527 1.86956 A52 1.54811 -0.00056 0.00000 -0.00937 -0.00936 1.53875 A53 2.26129 0.00033 0.00000 0.02117 0.02120 2.28249 A54 1.34301 -0.00002 0.00000 0.00078 0.00077 1.34378 A55 1.87798 0.00016 0.00000 -0.00277 -0.00270 1.87528 A56 2.09546 -0.00007 0.00000 0.00279 0.00272 2.09817 A57 2.20592 0.00000 0.00000 -0.00570 -0.00577 2.20015 D1 -2.97289 -0.00001 0.00000 -0.01220 -0.01216 -2.98505 D2 -0.07528 -0.00004 0.00000 -0.01758 -0.01754 -0.09282 D3 0.60370 0.00001 0.00000 0.01627 0.01625 0.61994 D4 -2.78188 -0.00002 0.00000 0.01090 0.01087 -2.77101 D5 -1.13072 0.00023 0.00000 -0.00197 -0.00196 -1.13268 D6 1.76689 0.00020 0.00000 -0.00735 -0.00734 1.75955 D7 -1.16982 0.00017 0.00000 -0.00131 -0.00133 -1.17116 D8 1.72778 0.00013 0.00000 -0.00669 -0.00671 1.72108 D9 -2.76508 0.00001 0.00000 -0.00788 -0.00788 -2.77296 D10 1.51956 -0.00001 0.00000 -0.00944 -0.00943 1.51013 D11 -0.58109 0.00001 0.00000 -0.00891 -0.00888 -0.58996 D12 0.80124 -0.00001 0.00000 0.02091 0.02091 0.82215 D13 -1.19730 -0.00003 0.00000 0.01935 0.01936 -1.17794 D14 2.98524 -0.00001 0.00000 0.01988 0.01992 3.00515 D15 -0.99088 -0.00006 0.00000 0.01444 0.01442 -0.97646 D16 -2.98943 -0.00007 0.00000 0.01288 0.01287 -2.97656 D17 1.19311 -0.00005 0.00000 0.01341 0.01342 1.20653 D18 -0.59841 0.00004 0.00000 0.01939 0.01943 -0.57898 D19 -2.59696 0.00002 0.00000 0.01784 0.01788 -2.57908 D20 1.58558 0.00004 0.00000 0.01837 0.01844 1.60402 D21 -0.96122 0.00001 0.00000 -0.00082 -0.00080 -0.96202 D22 0.97972 0.00002 0.00000 -0.00214 -0.00212 0.97760 D23 -3.07047 -0.00005 0.00000 -0.00035 -0.00038 -3.07085 D24 -1.12954 -0.00003 0.00000 -0.00167 -0.00169 -1.13123 D25 2.98787 0.00011 0.00000 -0.01825 -0.01834 2.96952 D26 0.11153 -0.00005 0.00000 -0.02963 -0.02972 0.08181 D27 -0.63834 0.00013 0.00000 0.01619 0.01621 -0.62213 D28 2.76851 -0.00003 0.00000 0.00481 0.00483 2.77334 D29 1.13780 -0.00016 0.00000 -0.00494 -0.00495 1.13285 D30 -1.73853 -0.00032 0.00000 -0.01632 -0.01633 -1.75487 D31 1.18550 0.00003 0.00000 -0.00472 -0.00466 1.18084 D32 -1.69084 -0.00013 0.00000 -0.01611 -0.01604 -1.70687 D33 0.59454 0.00001 0.00000 -0.00872 -0.00877 0.58577 D34 -1.50656 -0.00003 0.00000 -0.00793 -0.00795 -1.51451 D35 2.77463 -0.00001 0.00000 -0.00626 -0.00628 2.76835 D36 -3.02313 0.00021 0.00000 0.02697 0.02692 -2.99620 D37 1.15896 0.00017 0.00000 0.02777 0.02774 1.18670 D38 -0.84304 0.00019 0.00000 0.02943 0.02942 -0.81362 D39 -1.22571 0.00020 0.00000 0.01429 0.01427 -1.21144 D40 2.95638 0.00016 0.00000 0.01508 0.01509 2.97147 D41 0.95438 0.00019 0.00000 0.01674 0.01676 0.97114 D42 -1.62932 0.00003 0.00000 0.01647 0.01645 -1.61287 D43 2.55277 -0.00001 0.00000 0.01726 0.01727 2.57003 D44 0.55076 0.00001 0.00000 0.01893 0.01894 0.56971 D45 0.95265 0.00005 0.00000 -0.00064 -0.00067 0.95198 D46 -0.99015 -0.00014 0.00000 -0.00053 -0.00055 -0.99070 D47 3.06362 0.00022 0.00000 -0.00155 -0.00150 3.06212 D48 1.12083 0.00003 0.00000 -0.00143 -0.00139 1.11944 D49 0.02302 -0.00014 0.00000 -0.02051 -0.02049 0.00253 D50 -2.87444 -0.00017 0.00000 -0.01543 -0.01542 -2.88986 D51 2.89962 0.00003 0.00000 -0.00898 -0.00897 2.89065 D52 0.00216 0.00000 0.00000 -0.00389 -0.00390 -0.00173 D53 -0.00318 0.00000 0.00000 0.00674 0.00675 0.00357 D54 2.07401 0.00002 0.00000 0.00674 0.00674 2.08075 D55 -2.17812 0.00004 0.00000 0.00588 0.00586 -2.17226 D56 2.17368 -0.00002 0.00000 0.00654 0.00656 2.18024 D57 -2.03232 0.00000 0.00000 0.00654 0.00655 -2.02577 D58 -0.00126 0.00002 0.00000 0.00567 0.00567 0.00441 D59 -2.07936 -0.00002 0.00000 0.00746 0.00748 -2.07188 D60 -0.00217 0.00000 0.00000 0.00746 0.00747 0.00530 D61 2.02889 0.00002 0.00000 0.00660 0.00659 2.03548 D62 -0.18044 0.00001 0.00000 0.01244 0.01243 -0.16801 D63 2.95797 0.00042 0.00000 0.03347 0.03343 2.99140 D64 0.17397 -0.00014 0.00000 -0.00920 -0.00919 0.16477 D65 -2.97792 0.00011 0.00000 0.01472 0.01478 -2.96314 D66 -1.83736 0.00001 0.00000 0.00327 0.00329 -1.83408 D67 -2.22158 -0.00004 0.00000 0.00654 0.00653 -2.21506 D68 0.11596 0.00014 0.00000 -0.01092 -0.01093 0.10503 D69 2.76276 0.00040 0.00000 0.02011 0.02004 2.78280 D70 1.30779 -0.00046 0.00000 -0.02025 -0.02022 1.28757 D71 0.92356 -0.00050 0.00000 -0.01698 -0.01698 0.90659 D72 -3.02207 -0.00032 0.00000 -0.03443 -0.03444 -3.05651 D73 -0.37528 -0.00007 0.00000 -0.00340 -0.00346 -0.37874 D74 1.82358 0.00024 0.00000 0.01528 0.01525 1.83883 D75 2.19493 0.00035 0.00000 0.02045 0.02051 2.21544 D76 -0.09824 0.00018 0.00000 0.00208 0.00208 -0.09616 D77 -2.79512 -0.00001 0.00000 0.01514 0.01515 -2.77998 D78 -1.30642 -0.00003 0.00000 -0.01170 -0.01172 -1.31814 D79 -0.93507 0.00007 0.00000 -0.00652 -0.00646 -0.94153 D80 3.05494 -0.00009 0.00000 -0.02489 -0.02489 3.03006 D81 0.35806 -0.00028 0.00000 -0.01183 -0.01182 0.34624 D82 0.00586 0.00003 0.00000 0.00112 0.00111 0.00697 D83 0.02853 -0.00002 0.00000 0.00326 0.00330 0.03183 D84 1.83265 -0.00049 0.00000 -0.00134 -0.00135 1.83130 D85 -1.78979 -0.00031 0.00000 -0.01260 -0.01254 -1.80233 D86 -0.01550 0.00026 0.00000 0.00360 0.00356 -0.01194 D87 0.00717 0.00021 0.00000 0.00574 0.00575 0.01292 D88 1.81128 -0.00025 0.00000 0.00114 0.00110 1.81238 D89 -1.81115 -0.00007 0.00000 -0.01012 -0.01009 -1.82124 D90 -1.83720 0.00032 0.00000 0.00763 0.00765 -1.82955 D91 -1.81453 0.00027 0.00000 0.00977 0.00984 -1.80469 D92 -0.01041 -0.00019 0.00000 0.00516 0.00519 -0.00522 D93 2.65034 -0.00001 0.00000 -0.00609 -0.00601 2.64433 D94 1.83817 0.00021 0.00000 -0.02240 -0.02251 1.81566 D95 1.86084 0.00016 0.00000 -0.02026 -0.02032 1.84052 D96 -2.61823 -0.00030 0.00000 -0.02486 -0.02497 -2.64320 D97 0.04252 -0.00012 0.00000 -0.03612 -0.03616 0.00636 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.043436 0.001800 NO RMS Displacement 0.011069 0.001200 NO Predicted change in Energy=-1.402372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320924 1.364817 0.296599 2 6 0 -1.324178 -1.365252 0.292305 3 6 0 -0.956594 -0.702771 1.462590 4 6 0 -0.953533 0.697223 1.463929 5 1 0 -1.179462 2.442003 0.244224 6 1 0 -1.175022 -2.440654 0.229274 7 1 0 -0.459754 -1.246007 2.262052 8 1 0 -0.456018 1.237441 2.264795 9 6 0 -2.404676 0.781141 -0.587122 10 1 0 -2.325897 1.179410 -1.604279 11 1 0 -3.365220 1.144926 -0.199059 12 6 0 -2.404522 -0.776592 -0.591606 13 1 0 -3.367384 -1.141892 -0.210597 14 1 0 -2.321184 -1.168979 -1.610619 15 8 0 2.063017 0.004446 0.401871 16 6 0 1.511152 -1.138888 -0.185457 17 6 0 1.502095 1.144655 -0.188003 18 6 0 0.381364 -0.701437 -1.035673 19 8 0 1.939669 -2.238432 0.042096 20 6 0 0.379235 0.696667 -1.040309 21 8 0 1.942374 2.243727 0.017047 22 1 0 0.025003 -1.346635 -1.828193 23 1 0 0.014424 1.330437 -1.837964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730074 0.000000 3 C 2.401498 1.394119 0.000000 4 C 1.394029 2.400809 1.399998 0.000000 5 H 1.087697 3.810308 3.379895 2.140790 0.000000 6 H 3.808862 1.087525 2.142200 3.379305 4.882682 7 H 3.379500 2.154380 1.086782 2.157999 4.265094 8 H 2.153621 3.379116 2.158363 1.086620 2.461108 9 C 1.515308 2.558880 2.915520 2.513895 2.225028 10 H 2.158167 3.328029 3.850102 3.395554 2.515038 11 H 2.114989 3.272352 3.460714 2.963478 2.580009 12 C 2.559048 1.514913 2.514292 2.915943 3.543831 13 H 3.275490 2.116008 2.967202 3.465985 4.223525 14 H 3.325376 2.157235 3.394713 3.847860 4.217009 15 O 3.648663 3.655292 3.277702 3.272228 4.059582 16 C 3.810717 2.884197 2.999338 3.488043 4.499645 17 C 2.872759 3.810269 3.490357 2.993189 3.010096 18 C 2.990341 2.261205 2.833982 3.160096 3.735710 19 O 4.866173 3.387882 3.572730 4.360079 5.628171 20 C 2.263689 2.988141 3.163443 2.836808 2.669412 21 O 3.391127 4.875536 4.378979 3.587675 3.136365 22 H 3.698409 2.513393 3.493901 3.996617 4.483238 23 H 2.518074 3.687362 3.996307 3.498628 2.645080 6 7 8 9 10 6 H 0.000000 7 H 2.463936 0.000000 8 H 4.264821 2.483452 0.000000 9 C 3.543799 4.001230 3.484094 0.000000 10 H 4.217973 4.930888 4.297621 1.095186 0.000000 11 H 4.223366 4.496150 3.813475 1.097989 1.748149 12 C 2.225896 3.485088 4.001502 1.557739 2.204004 13 H 2.585869 3.818264 4.501648 2.183262 2.900946 14 H 2.513176 4.297492 4.928340 2.203970 2.348402 15 O 4.061182 3.374652 3.366941 4.641297 4.966663 16 C 3.013658 3.144240 3.939597 4.379675 4.702181 17 C 4.493943 3.945489 3.139909 3.943893 4.081736 18 C 2.654676 3.446597 3.918360 3.187671 3.345170 19 O 3.126856 3.416188 4.770890 5.327951 5.708524 20 C 3.724291 3.922177 3.451637 2.821820 2.805146 21 O 5.630864 4.794633 3.437625 4.626124 4.688242 22 H 2.621089 4.120099 4.864296 3.459916 3.458001 23 H 4.461994 4.865495 4.130690 2.778196 2.356803 11 12 13 14 15 11 H 0.000000 12 C 2.183865 0.000000 13 H 2.286848 1.098050 0.000000 14 H 2.904595 1.095126 1.747950 0.000000 15 O 5.579209 4.642835 5.583767 4.964702 0.000000 16 C 5.384700 3.953317 4.878601 4.088862 1.398828 17 C 4.867328 4.372155 5.379649 4.689798 1.400951 18 C 4.259797 2.822056 3.863658 2.802307 2.322232 19 O 6.296596 4.627153 5.425040 4.693620 2.274896 20 C 3.863882 3.181372 4.255100 3.331389 2.322537 21 O 5.424447 5.328066 6.301409 5.698578 2.275307 22 H 4.511714 2.785083 3.763884 2.362941 3.309397 23 H 3.760641 3.441552 4.494147 3.428386 3.312379 16 17 18 19 20 16 C 0.000000 17 C 2.283562 0.000000 18 C 1.480086 2.320052 0.000000 19 O 1.201834 3.419020 2.439725 0.000000 20 C 2.319757 1.479167 1.398114 3.495907 0.000000 21 O 3.415998 1.201603 3.495564 4.482229 2.440246 22 H 2.224945 3.328446 1.082294 2.821211 2.218406 23 H 3.326942 2.229362 2.215137 4.469679 1.082130 21 22 23 21 O 0.000000 22 H 4.468996 0.000000 23 H 2.827041 2.677111 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 6 0 1.311160 -1.364441 0.302758 2 6 0 1.317852 1.365576 0.286463 3 6 0 0.942480 0.708713 1.457443 4 6 0 0.937661 -0.691257 1.464927 5 1 0 1.168667 -2.441674 0.254284 6 1 0 1.170418 2.440872 0.217810 7 1 0 0.441567 1.256077 2.251530 8 1 0 0.434712 -1.227328 2.265185 9 6 0 2.400883 -0.785995 -0.577051 10 1 0 2.327664 -1.188650 -1.592895 11 1 0 3.358645 -1.149240 -0.181672 12 6 0 2.402703 0.771702 -0.588394 13 1 0 3.363735 1.137500 -0.203266 14 1 0 2.325924 1.159692 -1.609604 15 8 0 -2.071644 0.000520 0.381873 16 6 0 -1.514864 1.140576 -0.207185 17 6 0 -1.508646 -1.142966 -0.199622 18 6 0 -0.380581 0.697998 -1.048720 19 8 0 -1.943354 2.241636 0.012967 20 6 0 -0.380172 -0.700115 -1.047187 21 8 0 -1.951511 -2.240582 0.007638 22 1 0 -0.018702 1.339258 -1.841934 23 1 0 -0.011411 -1.337843 -1.839856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255535 0.8441553 0.6445683 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 812.8378478618 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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683323007 A.U. after 17 cycles Convg = 0.2287D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643237 -0.000670664 0.000539468 2 6 0.001635097 0.000663722 0.000276527 3 6 0.000043810 -0.001334823 -0.000692396 4 6 -0.000485390 0.001306517 -0.000616493 5 1 0.000585717 -0.000187973 -0.000598618 6 1 -0.000041948 0.000024066 -0.000089312 7 1 -0.000110634 0.000031905 -0.000004336 8 1 -0.000082625 -0.000060363 0.000171355 9 6 0.000224023 0.000156421 -0.000135516 10 1 -0.000041375 0.000037468 0.000048299 11 1 -0.000071201 -0.000116720 0.000017573 12 6 0.000056946 -0.000075505 -0.000298904 13 1 0.000048472 0.000003544 0.000062902 14 1 -0.000036498 -0.000024709 -0.000019897 15 8 -0.000093189 0.000405917 0.000261098 16 6 -0.001779268 -0.000625465 0.001299605 17 6 0.001859035 -0.000157169 -0.002376021 18 6 -0.000230258 0.001091097 -0.000026797 19 8 0.000516369 0.000111725 -0.000293774 20 6 -0.001642993 -0.001486277 0.000524493 21 8 -0.000858507 0.000161303 0.001034048 22 1 -0.000263189 0.000231265 0.000276313 23 1 0.000124370 0.000514719 0.000640381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376021 RMS 0.000702834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000956991 RMS 0.000223590 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01496 0.00098 0.00543 0.01239 0.01348 Eigenvalues --- 0.01646 0.01744 0.01860 0.02050 0.02409 Eigenvalues --- 0.02563 0.02690 0.02826 0.02940 0.03354 Eigenvalues --- 0.03479 0.04365 0.04556 0.04658 0.06074 Eigenvalues --- 0.06397 0.06864 0.07859 0.07884 0.08671 Eigenvalues --- 0.09185 0.10184 0.10427 0.11215 0.11579 Eigenvalues --- 0.12353 0.13292 0.13721 0.14981 0.15584 Eigenvalues --- 0.15885 0.19440 0.21369 0.24262 0.24999 Eigenvalues --- 0.25002 0.27795 0.28481 0.29558 0.29759 Eigenvalues --- 0.30790 0.31292 0.31947 0.32825 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34426 0.35202 Eigenvalues --- 0.35204 0.36700 0.38360 0.42830 0.44389 Eigenvalues --- 0.46924 1.04282 1.04300 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 D93 1 0.40367 0.38805 0.26666 0.24222 0.18097 D96 R5 D77 R10 D69 1 -0.17563 0.17141 -0.15492 0.15233 0.15217 RFO step: Lambda0=1.073808673D-05 Lambda=-2.72231022D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01758523 RMS(Int)= 0.00029561 Iteration 2 RMS(Cart)= 0.00024297 RMS(Int)= 0.00015702 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63433 -0.00067 0.00000 -0.00024 -0.00016 2.63417 R2 2.05545 0.00004 0.00000 0.00022 0.00015 2.05560 R3 2.86352 -0.00009 0.00000 0.00267 0.00260 2.86612 R4 4.27775 -0.00041 0.00000 -0.09708 -0.09711 4.18064 R5 4.75847 -0.00041 0.00000 -0.09226 -0.09218 4.66629 R6 2.63450 -0.00087 0.00000 -0.01007 -0.01000 2.62450 R7 2.05512 0.00003 0.00000 -0.00056 -0.00054 2.05458 R8 2.86277 -0.00002 0.00000 -0.00243 -0.00238 2.86039 R9 4.27306 -0.00068 0.00000 0.10083 0.10058 4.37364 R10 4.74962 -0.00048 0.00000 0.04979 0.04993 4.79955 R11 2.64561 0.00082 0.00000 0.00480 0.00494 2.65055 R12 2.05372 -0.00007 0.00000 -0.00011 -0.00011 2.05361 R13 2.05341 0.00006 0.00000 -0.00010 -0.00010 2.05331 R14 5.04446 -0.00036 0.00000 -0.10295 -0.10287 4.94158 R15 5.01661 -0.00030 0.00000 0.08232 0.08228 5.09890 R16 2.06960 -0.00004 0.00000 0.00000 0.00000 2.06961 R17 2.07490 0.00003 0.00000 -0.00058 -0.00058 2.07432 R18 2.94370 -0.00011 0.00000 0.00047 0.00044 2.94414 R19 2.07501 -0.00002 0.00000 0.00052 0.00052 2.07553 R20 2.06949 0.00002 0.00000 -0.00003 -0.00003 2.06946 R21 2.64340 0.00019 0.00000 0.00496 0.00490 2.64830 R22 2.64741 -0.00021 0.00000 -0.00394 -0.00400 2.64341 R23 2.79696 -0.00009 0.00000 -0.00555 -0.00553 2.79143 R24 2.27114 0.00002 0.00000 0.00040 0.00040 2.27154 R25 2.79522 -0.00007 0.00000 0.00483 0.00485 2.80007 R26 2.27070 0.00001 0.00000 -0.00093 -0.00093 2.26977 R27 2.64205 -0.00096 0.00000 -0.00810 -0.00814 2.63391 R28 2.04524 -0.00005 0.00000 -0.00137 -0.00137 2.04387 R29 2.04493 -0.00010 0.00000 -0.00137 -0.00149 2.04344 A1 2.07181 0.00009 0.00000 -0.00491 -0.00481 2.06700 A2 2.08562 0.00008 0.00000 -0.00523 -0.00554 2.08008 A3 1.72668 0.00007 0.00000 0.02196 0.02199 1.74868 A4 2.16947 0.00007 0.00000 0.03099 0.03117 2.20064 A5 2.03353 -0.00013 0.00000 -0.00027 -0.00039 2.03314 A6 1.47438 -0.00022 0.00000 -0.01120 -0.01126 1.46312 A7 1.64992 -0.00016 0.00000 0.00896 0.00908 1.65900 A8 1.45015 0.00000 0.00000 0.00247 0.00240 1.45255 A9 2.07418 0.00007 0.00000 0.00976 0.00956 2.08373 A10 2.08653 0.00015 0.00000 0.00803 0.00758 2.09411 A11 1.72604 0.00008 0.00000 -0.02109 -0.02105 1.70499 A12 2.16901 0.00012 0.00000 -0.02656 -0.02660 2.14241 A13 2.03559 -0.00026 0.00000 0.00179 0.00130 2.03689 A14 1.45534 0.00013 0.00000 -0.00508 -0.00503 1.45031 A15 1.65204 -0.00018 0.00000 -0.01795 -0.01782 1.63422 A16 1.45823 -0.00027 0.00000 -0.01203 -0.01195 1.44628 A17 2.06755 -0.00009 0.00000 0.00122 0.00124 2.06879 A18 2.09500 0.00008 0.00000 0.00157 0.00154 2.09654 A19 2.09226 0.00002 0.00000 -0.00023 -0.00027 2.09199 A20 2.06862 -0.00008 0.00000 -0.00069 -0.00066 2.06797 A21 2.09411 0.00017 0.00000 0.00134 0.00129 2.09540 A22 2.09308 -0.00010 0.00000 -0.00324 -0.00327 2.08981 A23 1.92850 0.00002 0.00000 0.00141 0.00139 1.92989 A24 1.86705 0.00004 0.00000 0.00084 0.00082 1.86787 A25 1.96795 -0.00003 0.00000 -0.00129 -0.00124 1.96671 A26 1.84491 -0.00001 0.00000 0.00102 0.00103 1.84594 A27 1.94011 -0.00001 0.00000 -0.00115 -0.00115 1.93896 A28 1.90967 -0.00003 0.00000 -0.00063 -0.00066 1.90901 A29 1.96814 -0.00004 0.00000 0.00145 0.00163 1.96977 A30 1.86880 -0.00003 0.00000 -0.00196 -0.00201 1.86679 A31 1.92775 0.00003 0.00000 0.00034 0.00028 1.92803 A32 1.90879 0.00004 0.00000 -0.00185 -0.00192 1.90687 A33 1.94012 0.00000 0.00000 0.00294 0.00290 1.94302 A34 1.84461 0.00000 0.00000 -0.00136 -0.00133 1.84328 A35 1.90761 -0.00016 0.00000 -0.00003 0.00012 1.90773 A36 1.87629 -0.00011 0.00000 -0.00043 -0.00065 1.87564 A37 2.12659 -0.00019 0.00000 -0.00294 -0.00339 2.12320 A38 2.28013 0.00031 0.00000 0.00424 0.00378 2.28391 A39 1.87555 -0.00003 0.00000 -0.00114 -0.00157 1.87398 A40 2.12454 0.00005 0.00000 0.00358 0.00290 2.12744 A41 2.28299 -0.00001 0.00000 -0.00159 -0.00226 2.28073 A42 1.72301 -0.00049 0.00000 -0.01776 -0.01764 1.70536 A43 1.86959 0.00022 0.00000 -0.01755 -0.01761 1.85197 A44 1.55097 -0.00040 0.00000 -0.00788 -0.00789 1.54308 A45 2.28608 0.00024 0.00000 -0.02439 -0.02435 2.26173 A46 1.33390 0.00005 0.00000 -0.01982 -0.01970 1.31420 A47 1.87405 0.00014 0.00000 0.00489 0.00442 1.87846 A48 2.08953 0.00012 0.00000 0.01212 0.01131 2.10084 A49 2.20583 -0.00019 0.00000 0.01235 0.01169 2.21752 A50 1.71171 -0.00011 0.00000 -0.00059 -0.00051 1.71120 A51 1.86956 0.00002 0.00000 0.01952 0.01940 1.88896 A52 1.53875 -0.00012 0.00000 -0.00920 -0.00930 1.52945 A53 2.28249 0.00006 0.00000 0.02889 0.02893 2.31142 A54 1.34378 -0.00022 0.00000 -0.00560 -0.00566 1.33812 A55 1.87528 0.00014 0.00000 -0.00136 -0.00129 1.87399 A56 2.09817 -0.00055 0.00000 -0.00688 -0.00694 2.09123 A57 2.20015 0.00042 0.00000 -0.00027 -0.00044 2.19971 D1 -2.98505 0.00015 0.00000 -0.00477 -0.00479 -2.98985 D2 -0.09282 0.00008 0.00000 -0.01680 -0.01679 -0.10961 D3 0.61994 0.00009 0.00000 0.01986 0.01982 0.63977 D4 -2.77101 0.00002 0.00000 0.00783 0.00783 -2.76318 D5 -1.13268 0.00022 0.00000 -0.00260 -0.00267 -1.13535 D6 1.75955 0.00015 0.00000 -0.01462 -0.01467 1.74488 D7 -1.17116 -0.00003 0.00000 -0.00201 -0.00205 -1.17320 D8 1.72108 -0.00010 0.00000 -0.01404 -0.01404 1.70703 D9 -2.77296 -0.00004 0.00000 -0.01146 -0.01147 -2.78444 D10 1.51013 -0.00006 0.00000 -0.01385 -0.01386 1.49627 D11 -0.58996 -0.00005 0.00000 -0.01286 -0.01284 -0.60281 D12 0.82215 -0.00015 0.00000 0.01380 0.01378 0.83594 D13 -1.17794 -0.00018 0.00000 0.01142 0.01140 -1.16654 D14 3.00515 -0.00016 0.00000 0.01241 0.01241 3.01757 D15 -0.97646 -0.00003 0.00000 0.01846 0.01844 -0.95803 D16 -2.97656 -0.00006 0.00000 0.01607 0.01606 -2.96051 D17 1.20653 -0.00004 0.00000 0.01706 0.01707 1.22360 D18 -0.57898 0.00007 0.00000 0.02518 0.02524 -0.55374 D19 -2.57908 0.00004 0.00000 0.02279 0.02286 -2.55622 D20 1.60402 0.00006 0.00000 0.02378 0.02387 1.62789 D21 -0.96202 -0.00010 0.00000 -0.01149 -0.01158 -0.97360 D22 0.97760 0.00000 0.00000 -0.00789 -0.00783 0.96978 D23 -3.07085 -0.00016 0.00000 -0.01226 -0.01245 -3.08330 D24 -1.13123 -0.00005 0.00000 -0.00866 -0.00870 -1.13993 D25 2.96952 0.00019 0.00000 -0.02233 -0.02245 2.94707 D26 0.08181 0.00014 0.00000 -0.03352 -0.03365 0.04816 D27 -0.62213 0.00003 0.00000 0.02594 0.02600 -0.59613 D28 2.77334 -0.00001 0.00000 0.01474 0.01480 2.78814 D29 1.13285 -0.00009 0.00000 -0.00589 -0.00587 1.12698 D30 -1.75487 -0.00014 0.00000 -0.01708 -0.01707 -1.77193 D31 1.18084 -0.00013 0.00000 -0.00420 -0.00416 1.17668 D32 -1.70687 -0.00018 0.00000 -0.01540 -0.01536 -1.72223 D33 0.58577 0.00005 0.00000 -0.01867 -0.01877 0.56700 D34 -1.51451 0.00004 0.00000 -0.01595 -0.01603 -1.53054 D35 2.76835 0.00004 0.00000 -0.01343 -0.01350 2.75485 D36 -2.99620 -0.00002 0.00000 0.03052 0.03045 -2.96575 D37 1.18670 -0.00003 0.00000 0.03324 0.03319 1.21989 D38 -0.81362 -0.00003 0.00000 0.03575 0.03572 -0.77790 D39 -1.21144 0.00004 0.00000 0.01505 0.01504 -1.19640 D40 2.97147 0.00003 0.00000 0.01777 0.01778 2.98924 D41 0.97114 0.00003 0.00000 0.02029 0.02031 0.99145 D42 -1.61287 0.00003 0.00000 0.01796 0.01803 -1.59485 D43 2.57003 0.00002 0.00000 0.02069 0.02076 2.59080 D44 0.56971 0.00003 0.00000 0.02320 0.02330 0.59300 D45 0.95198 -0.00001 0.00000 -0.01253 -0.01256 0.93942 D46 -0.99070 -0.00003 0.00000 -0.00590 -0.00593 -0.99663 D47 3.06212 0.00012 0.00000 -0.01240 -0.01220 3.04992 D48 1.11944 0.00010 0.00000 -0.00577 -0.00558 1.11387 D49 0.00253 -0.00009 0.00000 -0.02700 -0.02697 -0.02444 D50 -2.88986 -0.00007 0.00000 -0.01565 -0.01568 -2.90553 D51 2.89065 -0.00004 0.00000 -0.01555 -0.01553 2.87512 D52 -0.00173 -0.00001 0.00000 -0.00420 -0.00424 -0.00597 D53 0.00357 0.00000 0.00000 0.01382 0.01383 0.01740 D54 2.08075 -0.00003 0.00000 0.01104 0.01104 2.09179 D55 -2.17226 0.00000 0.00000 0.00997 0.00995 -2.16231 D56 2.18024 0.00000 0.00000 0.01382 0.01383 2.19407 D57 -2.02577 -0.00003 0.00000 0.01103 0.01105 -2.01472 D58 0.00441 0.00000 0.00000 0.00997 0.00996 0.01436 D59 -2.07188 -0.00002 0.00000 0.01401 0.01402 -2.05785 D60 0.00530 -0.00005 0.00000 0.01123 0.01124 0.01654 D61 2.03548 -0.00003 0.00000 0.01016 0.01014 2.04562 D62 -0.16801 0.00001 0.00000 0.02090 0.02080 -0.14721 D63 2.99140 -0.00035 0.00000 -0.02533 -0.02518 2.96622 D64 0.16477 0.00018 0.00000 0.00300 0.00301 0.16779 D65 -2.96314 -0.00054 0.00000 -0.05464 -0.05480 -3.01794 D66 -1.83408 -0.00028 0.00000 -0.01334 -0.01331 -1.84739 D67 -2.21506 -0.00033 0.00000 -0.00973 -0.00974 -2.22479 D68 0.10503 -0.00020 0.00000 -0.03802 -0.03808 0.06696 D69 2.78280 -0.00012 0.00000 0.02041 0.02052 2.80332 D70 1.28757 0.00012 0.00000 0.03830 0.03834 1.32591 D71 0.90659 0.00007 0.00000 0.04191 0.04192 0.94851 D72 -3.05651 0.00020 0.00000 0.01363 0.01358 -3.04293 D73 -0.37874 0.00028 0.00000 0.07205 0.07217 -0.30656 D74 1.83883 -0.00032 0.00000 -0.00687 -0.00693 1.83190 D75 2.21544 -0.00028 0.00000 -0.00029 -0.00026 2.21518 D76 -0.09616 -0.00033 0.00000 -0.02740 -0.02739 -0.12356 D77 -2.77998 -0.00049 0.00000 -0.01113 -0.01115 -2.79113 D78 -1.31814 0.00049 0.00000 0.05795 0.05786 -1.26028 D79 -0.94153 0.00053 0.00000 0.06453 0.06453 -0.87700 D80 3.03006 0.00048 0.00000 0.03742 0.03739 3.06745 D81 0.34624 0.00032 0.00000 0.05369 0.05363 0.39987 D82 0.00697 -0.00003 0.00000 0.00729 0.00727 0.01424 D83 0.03183 -0.00009 0.00000 0.01322 0.01342 0.04526 D84 1.83130 -0.00010 0.00000 0.01398 0.01408 1.84538 D85 -1.80233 -0.00026 0.00000 -0.00576 -0.00567 -1.80800 D86 -0.01194 0.00006 0.00000 0.01271 0.01253 0.00058 D87 0.01292 0.00000 0.00000 0.01864 0.01869 0.03160 D88 1.81238 0.00000 0.00000 0.01940 0.01934 1.83172 D89 -1.82124 -0.00017 0.00000 -0.00034 -0.00041 -1.82165 D90 -1.82955 0.00037 0.00000 0.03243 0.03238 -1.79717 D91 -1.80469 0.00031 0.00000 0.03836 0.03854 -1.76615 D92 -0.00522 0.00031 0.00000 0.03912 0.03919 0.03397 D93 2.64433 0.00014 0.00000 0.01937 0.01945 2.66378 D94 1.81566 0.00017 0.00000 -0.03073 -0.03095 1.78471 D95 1.84052 0.00011 0.00000 -0.02480 -0.02480 1.81572 D96 -2.64320 0.00010 0.00000 -0.02404 -0.02414 -2.66734 D97 0.00636 -0.00006 0.00000 -0.04378 -0.04389 -0.03753 Item Value Threshold Converged? Maximum Force 0.000957 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.085162 0.001800 NO RMS Displacement 0.017587 0.001200 NO Predicted change in Energy=-1.458683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287737 1.350419 0.280320 2 6 0 -1.350943 -1.379692 0.309511 3 6 0 -0.959820 -0.714923 1.464476 4 6 0 -0.941205 0.687543 1.456580 5 1 0 -1.136269 2.426341 0.228311 6 1 0 -1.199053 -2.453661 0.234638 7 1 0 -0.465828 -1.258122 2.265643 8 1 0 -0.437103 1.224364 2.255535 9 6 0 -2.387419 0.778998 -0.594041 10 1 0 -2.307972 1.166953 -1.615127 11 1 0 -3.339567 1.160599 -0.203273 12 6 0 -2.412671 -0.778752 -0.586456 13 1 0 -3.384241 -1.123418 -0.207548 14 1 0 -2.331584 -1.183340 -1.600851 15 8 0 2.058061 0.023360 0.401418 16 6 0 1.504625 -1.126476 -0.177861 17 6 0 1.495362 1.157499 -0.193417 18 6 0 0.392846 -0.693078 -1.048560 19 8 0 1.953767 -2.220309 0.038273 20 6 0 0.366344 0.700428 -1.037179 21 8 0 1.897308 2.264168 0.044049 22 1 0 0.021702 -1.345642 -1.827153 23 1 0 -0.004639 1.336096 -1.829387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730999 0.000000 3 C 2.403204 1.388826 0.000000 4 C 1.393943 2.399399 1.402613 0.000000 5 H 1.087775 3.812947 3.380352 2.137782 0.000000 6 H 3.805387 1.087237 2.143115 3.380354 4.880409 7 H 3.379575 2.150502 1.086721 2.160135 4.263271 8 H 2.154284 3.376865 2.158667 1.086565 2.458296 9 C 1.516684 2.559420 2.916733 2.510965 2.226068 10 H 2.160384 3.332497 3.852651 3.396067 2.521350 11 H 2.116578 3.266597 3.458636 2.954832 2.577380 12 C 2.559325 1.513655 2.514193 2.913628 3.544808 13 H 3.279209 2.113606 2.973272 3.466602 4.224232 14 H 3.323907 2.156315 3.390778 3.844638 4.219527 15 O 3.601405 3.687589 3.283711 3.248093 4.001004 16 C 3.760615 2.907907 2.990007 3.456032 4.445425 17 C 2.829714 3.846001 3.504639 2.979968 2.951829 18 C 2.960770 2.314432 2.854038 3.156191 3.701266 19 O 4.828668 3.420718 3.576204 4.341436 5.583529 20 C 2.212301 3.014888 3.165471 2.815793 2.614974 21 O 3.321938 4.888693 4.365293 3.540925 3.043492 22 H 3.663990 2.539813 3.492279 3.980445 4.449009 23 H 2.469294 3.709841 3.996071 3.477838 2.589082 6 7 8 9 10 6 H 0.000000 7 H 2.468180 0.000000 8 H 4.265262 2.482673 0.000000 9 C 3.542457 4.002520 3.481690 0.000000 10 H 4.214282 4.933038 4.299473 1.095188 0.000000 11 H 4.223322 4.494901 3.804484 1.097682 1.748588 12 C 2.225395 3.486325 3.999031 1.557973 2.203382 13 H 2.596175 3.827787 4.501609 2.182250 2.895761 14 H 2.503070 4.293764 4.925222 2.206254 2.350455 15 O 4.095392 3.389328 3.332566 4.617816 4.943329 16 C 3.039975 3.141772 3.901047 4.353395 4.675622 17 C 4.525878 3.965913 3.120297 3.921703 4.060381 18 C 2.698219 3.469948 3.909276 3.178595 3.327931 19 O 3.167536 3.426576 4.743235 5.314279 5.689437 20 C 3.743830 3.929003 3.429577 2.790297 2.775542 21 O 5.646386 4.788155 3.379547 4.579495 4.652002 22 H 2.639873 4.122660 4.846006 3.440716 3.432997 23 H 4.477619 4.869490 4.109270 2.741182 2.319452 11 12 13 14 15 11 H 0.000000 12 C 2.183357 0.000000 13 H 2.284458 1.098324 0.000000 14 H 2.909177 1.095109 1.747276 0.000000 15 O 5.549176 4.648303 5.595051 4.973348 0.000000 16 C 5.357011 3.953868 4.888958 4.092021 1.401420 17 C 4.834940 4.379071 5.386400 4.701692 1.398832 18 C 4.252239 2.844609 3.893441 2.822746 2.321350 19 O 6.285561 4.640490 5.455083 4.703856 2.275259 20 C 3.826348 3.180259 4.252246 3.338431 2.321614 21 O 5.357602 5.313456 6.279634 5.698643 2.274813 22 H 4.496261 2.790496 3.777957 2.369707 3.314733 23 H 3.714403 3.437451 4.483445 3.437216 3.309759 16 17 18 19 20 16 C 0.000000 17 C 2.284046 0.000000 18 C 1.477161 2.317639 0.000000 19 O 1.202046 3.416637 2.439286 0.000000 20 C 2.317691 1.481732 1.393805 3.493883 0.000000 21 O 3.420513 1.201111 3.493209 4.484836 2.440940 22 H 2.228735 3.332639 1.081570 2.824488 2.220189 23 H 3.327112 2.226724 2.210256 4.468951 1.081340 21 22 23 21 O 0.000000 22 H 4.477725 0.000000 23 H 2.826391 2.681868 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 6 0 1.256676 -1.363227 0.292376 2 6 0 1.360246 1.365786 0.303093 3 6 0 0.949194 0.715105 1.459159 4 6 0 0.909780 -0.686952 1.460876 5 1 0 1.089673 -2.437128 0.246531 6 1 0 1.225016 2.441329 0.219395 7 1 0 0.456357 1.271241 2.252120 8 1 0 0.390780 -1.210556 2.259063 9 6 0 2.372340 -0.814390 -0.576186 10 1 0 2.296056 -1.208366 -1.595206 11 1 0 3.315252 -1.207276 -0.174361 12 6 0 2.420704 0.742829 -0.579237 13 1 0 3.393947 1.075741 -0.194162 14 1 0 2.354516 1.141361 -1.597105 15 8 0 -2.069933 0.014097 0.374623 16 6 0 -1.494405 1.151462 -0.207740 17 6 0 -1.518997 -1.132452 -0.207291 18 6 0 -0.381631 0.695463 -1.065529 19 8 0 -1.929091 2.253339 -0.003217 20 6 0 -0.375970 -0.698167 -1.044201 21 8 0 -1.939428 -2.231328 0.034318 22 1 0 0.005974 1.336909 -1.845339 23 1 0 -0.007578 -1.344872 -1.828646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250109 0.8493108 0.6474875 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 813.7852216897 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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683118358 A.U. after 12 cycles Convg = 0.5791D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001250311 0.000190985 0.000826892 2 6 0.001667415 0.000206713 -0.001973550 3 6 -0.000373242 0.000565540 0.000782513 4 6 0.000191257 -0.000132780 0.000386772 5 1 0.000313702 -0.000143958 -0.000697390 6 1 -0.000285432 -0.000161270 0.000583430 7 1 -0.000005206 0.000052310 0.000034578 8 1 0.000012918 0.000048687 -0.000001774 9 6 -0.000020320 0.000062450 0.000074135 10 1 -0.000082482 0.000077791 0.000023437 11 1 -0.000037976 -0.000111230 0.000020114 12 6 -0.000321519 -0.000143072 0.000052578 13 1 -0.000021109 -0.000070258 -0.000053918 14 1 0.000082831 0.000127512 -0.000006574 15 8 -0.000098283 0.000658969 0.000119278 16 6 0.002844537 -0.000376249 -0.004551169 17 6 -0.002585482 -0.000838182 0.004057690 18 6 -0.001467630 -0.001276418 0.001564143 19 8 -0.001203756 -0.000183188 0.001532627 20 6 0.000812179 0.000474507 -0.001118506 21 8 0.001473949 0.000475034 -0.001368138 22 1 0.000116747 0.000050969 0.000215567 23 1 0.000237211 0.000445137 -0.000502736 ------------------------------------------------------------------- Cartesian Forces: Max 0.004551169 RMS 0.001088978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000862939 RMS 0.000272245 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01476 0.00133 0.00544 0.01239 0.01357 Eigenvalues --- 0.01665 0.01839 0.02036 0.02066 0.02400 Eigenvalues --- 0.02544 0.02665 0.02815 0.02957 0.03359 Eigenvalues --- 0.03482 0.04375 0.04571 0.04658 0.06071 Eigenvalues --- 0.06392 0.06868 0.07855 0.07895 0.08657 Eigenvalues --- 0.09173 0.10114 0.10463 0.11326 0.11656 Eigenvalues --- 0.12479 0.13310 0.13781 0.14984 0.15585 Eigenvalues --- 0.15903 0.19441 0.21373 0.24254 0.24965 Eigenvalues --- 0.24991 0.27796 0.28498 0.29589 0.29766 Eigenvalues --- 0.30821 0.31364 0.31957 0.32850 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34436 0.35202 Eigenvalues --- 0.35204 0.36713 0.38366 0.42834 0.44408 Eigenvalues --- 0.46923 1.04284 1.04304 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 0.42739 0.36413 0.28763 0.22333 0.18924 D93 D96 D77 D69 D81 1 0.18022 -0.17204 -0.15571 0.14823 -0.14806 RFO step: Lambda0=7.735012472D-06 Lambda=-4.99377000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01540153 RMS(Int)= 0.00018169 Iteration 2 RMS(Cart)= 0.00017191 RMS(Int)= 0.00009384 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63417 0.00026 0.00000 -0.00341 -0.00335 2.63082 R2 2.05560 -0.00009 0.00000 -0.00033 -0.00040 2.05520 R3 2.86612 0.00005 0.00000 -0.00295 -0.00297 2.86314 R4 4.18064 0.00032 0.00000 0.10092 0.10082 4.28146 R5 4.66629 0.00033 0.00000 0.08383 0.08394 4.75023 R6 2.62450 0.00085 0.00000 0.00595 0.00599 2.63049 R7 2.05458 0.00019 0.00000 0.00038 0.00037 2.05495 R8 2.86039 0.00019 0.00000 0.00236 0.00239 2.86279 R9 4.37364 -0.00030 0.00000 -0.09131 -0.09147 4.28217 R10 4.79955 -0.00017 0.00000 -0.05463 -0.05453 4.74502 R11 2.65055 -0.00019 0.00000 -0.00150 -0.00139 2.64916 R12 2.05361 0.00000 0.00000 -0.00002 -0.00002 2.05358 R13 2.05331 0.00003 0.00000 0.00021 0.00021 2.05352 R14 4.94158 0.00003 0.00000 0.09529 0.09536 5.03694 R15 5.09890 -0.00013 0.00000 -0.07461 -0.07460 5.02429 R16 2.06961 -0.00001 0.00000 -0.00012 -0.00012 2.06949 R17 2.07432 0.00001 0.00000 0.00067 0.00067 2.07498 R18 2.94414 0.00011 0.00000 -0.00025 -0.00024 2.94390 R19 2.07553 0.00002 0.00000 -0.00052 -0.00052 2.07501 R20 2.06946 -0.00004 0.00000 0.00008 0.00008 2.06954 R21 2.64830 0.00059 0.00000 -0.00388 -0.00393 2.64437 R22 2.64341 -0.00035 0.00000 0.00362 0.00356 2.64697 R23 2.79143 -0.00036 0.00000 0.00482 0.00485 2.79628 R24 2.27154 -0.00001 0.00000 -0.00037 -0.00037 2.27116 R25 2.80007 0.00047 0.00000 -0.00512 -0.00511 2.79496 R26 2.26977 0.00066 0.00000 0.00093 0.00093 2.27071 R27 2.63391 0.00081 0.00000 0.00306 0.00301 2.63692 R28 2.04387 -0.00022 0.00000 0.00064 0.00060 2.04447 R29 2.04344 0.00035 0.00000 0.00054 0.00042 2.04386 A1 2.06700 0.00008 0.00000 0.00612 0.00607 2.07306 A2 2.08008 0.00007 0.00000 0.00711 0.00676 2.08684 A3 1.74868 0.00003 0.00000 -0.02153 -0.02149 1.72719 A4 2.20064 0.00007 0.00000 -0.03029 -0.03013 2.17051 A5 2.03314 -0.00008 0.00000 0.00193 0.00173 2.03487 A6 1.46312 -0.00025 0.00000 0.00477 0.00470 1.46782 A7 1.65900 -0.00007 0.00000 -0.01207 -0.01196 1.64704 A8 1.45255 -0.00002 0.00000 -0.00504 -0.00507 1.44748 A9 2.08373 -0.00007 0.00000 -0.00804 -0.00820 2.07553 A10 2.09411 -0.00024 0.00000 -0.00536 -0.00572 2.08839 A11 1.70499 0.00020 0.00000 0.01878 0.01880 1.72379 A12 2.14241 0.00017 0.00000 0.02458 0.02460 2.16701 A13 2.03689 0.00017 0.00000 -0.00169 -0.00202 2.03486 A14 1.45031 0.00008 0.00000 0.00392 0.00392 1.45423 A15 1.63422 0.00013 0.00000 0.01456 0.01465 1.64887 A16 1.44628 0.00018 0.00000 0.00900 0.00905 1.45532 A17 2.06879 0.00005 0.00000 -0.00086 -0.00083 2.06796 A18 2.09654 0.00000 0.00000 -0.00119 -0.00123 2.09531 A19 2.09199 -0.00005 0.00000 -0.00030 -0.00035 2.09164 A20 2.06797 -0.00004 0.00000 0.00080 0.00086 2.06883 A21 2.09540 0.00002 0.00000 -0.00036 -0.00041 2.09499 A22 2.08981 0.00002 0.00000 0.00155 0.00151 2.09131 A23 1.92989 0.00006 0.00000 -0.00093 -0.00097 1.92893 A24 1.86787 -0.00003 0.00000 -0.00057 -0.00059 1.86728 A25 1.96671 0.00002 0.00000 0.00129 0.00136 1.96807 A26 1.84594 -0.00001 0.00000 -0.00126 -0.00125 1.84469 A27 1.93896 -0.00007 0.00000 0.00150 0.00150 1.94046 A28 1.90901 0.00003 0.00000 -0.00026 -0.00031 1.90869 A29 1.96977 0.00003 0.00000 -0.00139 -0.00125 1.96851 A30 1.86679 0.00006 0.00000 0.00093 0.00088 1.86767 A31 1.92803 -0.00006 0.00000 0.00035 0.00031 1.92834 A32 1.90687 -0.00009 0.00000 0.00144 0.00138 1.90825 A33 1.94302 0.00004 0.00000 -0.00207 -0.00210 1.94092 A34 1.84328 0.00001 0.00000 0.00106 0.00109 1.84437 A35 1.90773 0.00019 0.00000 -0.00065 -0.00065 1.90707 A36 1.87564 -0.00013 0.00000 0.00028 0.00018 1.87582 A37 2.12320 0.00002 0.00000 0.00281 0.00261 2.12582 A38 2.28391 0.00014 0.00000 -0.00217 -0.00237 2.28155 A39 1.87398 0.00007 0.00000 0.00105 0.00090 1.87488 A40 2.12744 -0.00007 0.00000 -0.00228 -0.00250 2.12494 A41 2.28073 0.00005 0.00000 0.00278 0.00257 2.28330 A42 1.70536 0.00036 0.00000 0.00940 0.00947 1.71483 A43 1.85197 -0.00022 0.00000 0.01775 0.01771 1.86968 A44 1.54308 0.00016 0.00000 0.00228 0.00226 1.54533 A45 2.26173 -0.00017 0.00000 0.02377 0.02380 2.28553 A46 1.31420 0.00010 0.00000 0.01304 0.01308 1.32728 A47 1.87846 0.00018 0.00000 -0.00310 -0.00336 1.87510 A48 2.10084 -0.00034 0.00000 -0.00632 -0.00675 2.09409 A49 2.21752 0.00005 0.00000 -0.00948 -0.00986 2.20766 A50 1.71120 -0.00013 0.00000 -0.00139 -0.00132 1.70988 A51 1.88896 0.00011 0.00000 -0.01874 -0.01883 1.87013 A52 1.52945 0.00006 0.00000 0.00626 0.00620 1.53565 A53 2.31142 0.00010 0.00000 -0.02742 -0.02736 2.28406 A54 1.33812 -0.00015 0.00000 -0.00090 -0.00095 1.33717 A55 1.87399 -0.00030 0.00000 0.00215 0.00212 1.87611 A56 2.09123 0.00020 0.00000 0.00465 0.00452 2.09575 A57 2.19971 0.00016 0.00000 0.00577 0.00559 2.20530 D1 -2.98985 0.00017 0.00000 0.01262 0.01264 -2.97721 D2 -0.10961 0.00018 0.00000 0.02131 0.02135 -0.08826 D3 0.63977 0.00002 0.00000 -0.02139 -0.02144 0.61833 D4 -2.76318 0.00003 0.00000 -0.01269 -0.01272 -2.77590 D5 -1.13535 0.00007 0.00000 0.00386 0.00382 -1.13154 D6 1.74488 0.00008 0.00000 0.01255 0.01253 1.75742 D7 -1.17320 -0.00006 0.00000 0.00248 0.00243 -1.17077 D8 1.70703 -0.00005 0.00000 0.01117 0.01115 1.71818 D9 -2.78444 -0.00006 0.00000 0.01311 0.01312 -2.77131 D10 1.49627 -0.00006 0.00000 0.01539 0.01542 1.51169 D11 -0.60281 -0.00009 0.00000 0.01533 0.01538 -0.58743 D12 0.83594 -0.00024 0.00000 -0.02136 -0.02137 0.81457 D13 -1.16654 -0.00025 0.00000 -0.01908 -0.01908 -1.18562 D14 3.01757 -0.00027 0.00000 -0.01914 -0.01912 2.99845 D15 -0.95803 -0.00005 0.00000 -0.01764 -0.01766 -0.97569 D16 -2.96051 -0.00006 0.00000 -0.01535 -0.01537 -2.97588 D17 1.22360 -0.00008 0.00000 -0.01541 -0.01541 1.20820 D18 -0.55374 0.00003 0.00000 -0.02371 -0.02367 -0.57741 D19 -2.55622 0.00003 0.00000 -0.02143 -0.02138 -2.57760 D20 1.62789 0.00000 0.00000 -0.02149 -0.02141 1.60647 D21 -0.97360 0.00041 0.00000 0.00926 0.00926 -0.96433 D22 0.96978 0.00006 0.00000 0.00579 0.00586 0.97564 D23 -3.08330 0.00034 0.00000 0.00959 0.00945 -3.07386 D24 -1.13993 0.00000 0.00000 0.00611 0.00604 -1.13389 D25 2.94707 0.00018 0.00000 0.02242 0.02234 2.96941 D26 0.04816 0.00022 0.00000 0.03331 0.03321 0.08137 D27 -0.59613 -0.00017 0.00000 -0.02020 -0.02016 -0.61629 D28 2.78814 -0.00014 0.00000 -0.00932 -0.00929 2.77885 D29 1.12698 0.00005 0.00000 0.00708 0.00709 1.13408 D30 -1.77193 0.00009 0.00000 0.01796 0.01797 -1.75396 D31 1.17668 0.00001 0.00000 0.00587 0.00594 1.18262 D32 -1.72223 0.00004 0.00000 0.01676 0.01681 -1.70542 D33 0.56700 0.00011 0.00000 0.01434 0.01428 0.58128 D34 -1.53054 0.00016 0.00000 0.01277 0.01273 -1.51782 D35 2.75485 0.00014 0.00000 0.01083 0.01080 2.76565 D36 -2.96575 -0.00029 0.00000 -0.02857 -0.02862 -2.99437 D37 1.21989 -0.00024 0.00000 -0.03014 -0.03017 1.18972 D38 -0.77790 -0.00026 0.00000 -0.03208 -0.03210 -0.81000 D39 -1.19640 -0.00016 0.00000 -0.01539 -0.01540 -1.21180 D40 2.98924 -0.00011 0.00000 -0.01696 -0.01695 2.97230 D41 0.99145 -0.00013 0.00000 -0.01890 -0.01887 0.97258 D42 -1.59485 -0.00014 0.00000 -0.01886 -0.01886 -1.61371 D43 2.59080 -0.00010 0.00000 -0.02043 -0.02041 2.57038 D44 0.59300 -0.00012 0.00000 -0.02237 -0.02234 0.57067 D45 0.93942 0.00039 0.00000 0.00872 0.00872 0.94815 D46 -0.99663 0.00013 0.00000 0.00411 0.00411 -0.99253 D47 3.04992 0.00020 0.00000 0.00900 0.00914 3.05906 D48 1.11387 -0.00006 0.00000 0.00440 0.00452 1.11838 D49 -0.02444 0.00015 0.00000 0.02437 0.02439 -0.00005 D50 -2.90553 0.00014 0.00000 0.01600 0.01598 -2.88955 D51 2.87512 0.00012 0.00000 0.01339 0.01341 2.88853 D52 -0.00597 0.00011 0.00000 0.00502 0.00501 -0.00096 D53 0.01740 -0.00009 0.00000 -0.01333 -0.01331 0.00409 D54 2.09179 -0.00005 0.00000 -0.01207 -0.01206 2.07973 D55 -2.16231 -0.00006 0.00000 -0.01110 -0.01112 -2.17343 D56 2.19407 -0.00005 0.00000 -0.01242 -0.01238 2.18169 D57 -2.01472 -0.00001 0.00000 -0.01116 -0.01114 -2.02586 D58 0.01436 -0.00002 0.00000 -0.01019 -0.01019 0.00417 D59 -2.05785 -0.00008 0.00000 -0.01324 -0.01322 -2.07108 D60 0.01654 -0.00004 0.00000 -0.01198 -0.01198 0.00456 D61 2.04562 -0.00005 0.00000 -0.01101 -0.01103 2.03459 D62 -0.14721 -0.00023 0.00000 -0.01683 -0.01687 -0.16407 D63 2.96622 0.00077 0.00000 0.01332 0.01339 2.97960 D64 0.16779 -0.00012 0.00000 -0.00142 -0.00140 0.16639 D65 -3.01794 0.00086 0.00000 0.03153 0.03145 -2.98649 D66 -1.84739 0.00054 0.00000 0.00787 0.00791 -1.83948 D67 -2.22479 0.00056 0.00000 0.00413 0.00413 -2.22066 D68 0.06696 0.00049 0.00000 0.02989 0.02986 0.09681 D69 2.80332 0.00027 0.00000 -0.01408 -0.01408 2.78925 D70 1.32591 -0.00059 0.00000 -0.02618 -0.02613 1.29978 D71 0.94851 -0.00057 0.00000 -0.02992 -0.02991 0.91860 D72 -3.04293 -0.00064 0.00000 -0.00416 -0.00419 -3.04712 D73 -0.30656 -0.00086 0.00000 -0.04814 -0.04812 -0.35468 D74 1.83190 0.00044 0.00000 0.00015 0.00009 1.83200 D75 2.21518 0.00051 0.00000 -0.00608 -0.00605 2.20914 D76 -0.12356 0.00046 0.00000 0.02042 0.02043 -0.10313 D77 -2.79113 0.00033 0.00000 -0.00432 -0.00432 -2.79546 D78 -1.26028 -0.00065 0.00000 -0.03656 -0.03663 -1.29691 D79 -0.87700 -0.00058 0.00000 -0.04279 -0.04277 -0.91977 D80 3.06745 -0.00063 0.00000 -0.01629 -0.01630 3.05115 D81 0.39987 -0.00076 0.00000 -0.04103 -0.04105 0.35882 D82 0.01424 0.00001 0.00000 -0.00538 -0.00540 0.00884 D83 0.04526 -0.00005 0.00000 -0.01039 -0.01025 0.03501 D84 1.84538 -0.00022 0.00000 -0.01375 -0.01370 1.83168 D85 -1.80800 -0.00007 0.00000 0.01248 0.01259 -1.79541 D86 0.00058 -0.00006 0.00000 -0.00914 -0.00926 -0.00868 D87 0.03160 -0.00012 0.00000 -0.01415 -0.01411 0.01749 D88 1.83172 -0.00029 0.00000 -0.01751 -0.01756 1.81416 D89 -1.82165 -0.00015 0.00000 0.00872 0.00872 -1.81293 D90 -1.79717 -0.00036 0.00000 -0.02176 -0.02180 -1.81897 D91 -1.76615 -0.00042 0.00000 -0.02677 -0.02665 -1.79280 D92 0.03397 -0.00059 0.00000 -0.03013 -0.03010 0.00387 D93 2.66378 -0.00045 0.00000 -0.00390 -0.00381 2.65997 D94 1.78471 -0.00001 0.00000 0.02490 0.02473 1.80944 D95 1.81572 -0.00007 0.00000 0.01989 0.01988 1.83560 D96 -2.66734 -0.00023 0.00000 0.01653 0.01643 -2.65091 D97 -0.03753 -0.00009 0.00000 0.04277 0.04272 0.00519 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.066245 0.001800 NO RMS Displacement 0.015413 0.001200 NO Predicted change in Energy=-2.669072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319170 1.364329 0.297569 2 6 0 -1.325409 -1.366468 0.293847 3 6 0 -0.954281 -0.704822 1.460954 4 6 0 -0.951175 0.697049 1.462668 5 1 0 -1.171325 2.440337 0.241521 6 1 0 -1.176848 -2.441753 0.229014 7 1 0 -0.454827 -1.247667 2.258952 8 1 0 -0.450017 1.235394 2.262597 9 6 0 -2.402049 0.781577 -0.587493 10 1 0 -2.322455 1.180110 -1.604417 11 1 0 -3.363048 1.145270 -0.200343 12 6 0 -2.403350 -0.776261 -0.591979 13 1 0 -3.366869 -1.140106 -0.211248 14 1 0 -2.320186 -1.169550 -1.610685 15 8 0 2.058831 0.006944 0.403751 16 6 0 1.504952 -1.138176 -0.179405 17 6 0 1.502278 1.145136 -0.193558 18 6 0 0.382372 -0.700741 -1.038506 19 8 0 1.938048 -2.236380 0.046016 20 6 0 0.379256 0.694640 -1.044087 21 8 0 1.929516 2.246789 0.024805 22 1 0 0.020164 -1.348082 -1.826056 23 1 0 0.009556 1.331784 -1.836015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730806 0.000000 3 C 2.401665 1.391995 0.000000 4 C 1.392170 2.400894 1.401875 0.000000 5 H 1.087563 3.810281 3.380259 2.139795 0.000000 6 H 3.809359 1.087434 2.141061 3.380075 4.882110 7 H 3.378851 2.152594 1.086708 2.159247 4.264361 8 H 2.152530 3.378161 2.159016 1.086675 2.461081 9 C 1.515111 2.559299 2.915742 2.513034 2.225630 10 H 2.158256 3.329049 3.849854 3.394226 2.514112 11 H 2.115028 3.271854 3.461923 2.963721 2.583814 12 C 2.559075 1.514922 2.513850 2.915652 3.543884 13 H 3.274777 2.115165 2.967544 3.465935 4.224333 14 H 3.326261 2.157684 3.393617 3.847581 4.216852 15 O 3.642068 3.653960 3.271565 3.264612 4.047422 16 C 3.803380 2.878720 2.987708 3.478077 4.488362 17 C 2.872250 3.813335 3.492053 2.993877 3.002498 18 C 2.990795 2.266025 2.834424 3.160385 3.730792 19 O 4.861878 3.386491 3.565570 4.354253 5.619440 20 C 2.265651 2.990671 3.164182 2.837935 2.665435 21 O 3.377439 4.870579 4.369304 3.573168 3.114424 22 H 3.696048 2.510955 3.488232 3.992714 4.477347 23 H 2.513713 3.687683 3.993339 3.493881 2.634298 6 7 8 9 10 6 H 0.000000 7 H 2.463292 0.000000 8 H 4.264406 2.483069 0.000000 9 C 3.543679 4.001469 3.484163 0.000000 10 H 4.218031 4.930290 4.296845 1.095125 0.000000 11 H 4.222625 4.498003 3.815750 1.098034 1.747991 12 C 2.225354 3.485222 4.001358 1.557845 2.204306 13 H 2.585403 3.820137 4.502326 2.182958 2.900884 14 H 2.512014 4.296482 4.927840 2.204659 2.349670 15 O 4.061561 3.366645 3.355401 4.634876 4.960316 16 C 3.009679 3.130225 3.926718 4.372259 4.696186 17 C 4.496894 3.945956 3.138838 3.940955 4.076804 18 C 2.658740 3.445760 3.916474 3.186483 3.342745 19 O 3.127018 3.405950 4.761230 5.324081 5.705106 20 C 3.725481 3.921520 3.451705 2.819874 2.801588 21 O 5.627933 4.784112 3.419475 4.613481 4.676690 22 H 2.617684 4.113757 4.859270 3.454938 3.453801 23 H 4.462229 4.861890 4.125424 2.770807 2.348386 11 12 13 14 15 11 H 0.000000 12 C 2.183273 0.000000 13 H 2.285406 1.098048 0.000000 14 H 2.904310 1.095151 1.747810 0.000000 15 O 5.572925 4.638529 5.579622 4.961642 0.000000 16 C 5.376988 3.946648 4.871926 4.084266 1.399341 17 C 4.865331 4.370862 5.378777 4.687990 1.400717 18 C 4.258925 2.822293 3.864480 2.801962 2.321948 19 O 6.292685 4.624578 5.423113 4.692051 2.274878 20 C 3.862617 3.179756 4.253630 3.329148 2.321667 21 O 5.410663 5.319115 6.291143 5.692642 2.275352 22 H 4.506204 2.779091 3.758038 2.357010 3.311239 23 H 3.752955 3.437091 4.488915 3.425660 3.312293 16 17 18 19 20 16 C 0.000000 17 C 2.283358 0.000000 18 C 1.479727 2.318488 0.000000 19 O 1.201848 3.417886 2.440186 0.000000 20 C 2.318208 1.479029 1.395396 3.494144 0.000000 21 O 3.417594 1.201605 3.494599 4.483228 2.440288 22 H 2.227133 3.328340 1.081888 2.823475 2.216560 23 H 3.328855 2.227268 2.214987 4.471344 1.081564 21 22 23 21 O 0.000000 22 H 4.471511 0.000000 23 H 2.825975 2.679905 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 6 0 -1.307238 1.363947 0.305589 2 6 0 -1.318039 -1.366785 0.288656 3 6 0 -0.937192 -0.711431 1.456182 4 6 0 -0.931747 0.690407 1.464678 5 1 0 -1.158025 2.439974 0.253672 6 1 0 -1.171748 -2.441982 0.217505 7 1 0 -0.432753 -1.258964 2.247815 8 1 0 -0.423793 1.224039 2.263480 9 6 0 -2.397599 0.787270 -0.574251 10 1 0 -2.324866 1.190618 -1.589790 11 1 0 -3.355104 1.150635 -0.178236 12 6 0 -2.401520 -0.770524 -0.586290 13 1 0 -3.362801 -1.134652 -0.200207 14 1 0 -2.326545 -1.158985 -1.607481 15 8 0 2.069197 0.000576 0.380170 16 6 0 1.509120 -1.140792 -0.204422 17 6 0 1.510133 1.142564 -0.207470 18 6 0 0.380945 -0.697357 -1.053056 19 8 0 1.942047 -2.240782 0.012451 20 6 0 0.380105 0.698038 -1.051840 21 8 0 1.940802 2.242446 0.013070 22 1 0 0.011848 -1.340268 -1.841037 23 1 0 0.005617 1.339628 -1.837906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250378 0.8465202 0.6459520 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 813.2423552143 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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683379244 A.U. after 17 cycles Convg = 0.2337D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125727 -0.000223700 0.000366104 2 6 0.000716507 0.000189455 -0.000094969 3 6 -0.000088317 -0.000374355 -0.000089964 4 6 -0.000087977 0.000471734 -0.000059637 5 1 0.000336783 -0.000077905 -0.000440996 6 1 0.000049941 -0.000043260 -0.000053111 7 1 -0.000097336 0.000033618 0.000048891 8 1 -0.000076558 -0.000029031 0.000068233 9 6 0.000042852 0.000098654 -0.000081129 10 1 -0.000026930 0.000022391 0.000005234 11 1 -0.000016196 -0.000061678 0.000001003 12 6 -0.000044773 -0.000083205 -0.000079235 13 1 0.000003571 0.000007182 0.000011173 14 1 0.000000093 0.000015746 -0.000004137 15 8 0.000019715 0.000228623 -0.000068313 16 6 0.000292982 -0.000378282 -0.000657187 17 6 -0.000306471 0.000013698 0.000736353 18 6 -0.000300447 0.000335907 0.000137016 19 8 -0.000246152 0.000029672 0.000307193 20 6 -0.000277764 -0.000518613 -0.000231329 21 8 0.000116615 0.000066719 -0.000130484 22 1 -0.000108134 -0.000062622 0.000216308 23 1 -0.000027732 0.000339250 0.000092982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736353 RMS 0.000237331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295363 RMS 0.000075960 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01398 0.00310 0.00544 0.01229 0.01354 Eigenvalues --- 0.01659 0.01835 0.02041 0.02117 0.02393 Eigenvalues --- 0.02472 0.02677 0.02802 0.02965 0.03357 Eigenvalues --- 0.03492 0.04404 0.04654 0.04689 0.06044 Eigenvalues --- 0.06384 0.06875 0.07861 0.07888 0.08684 Eigenvalues --- 0.09161 0.10186 0.10435 0.11253 0.11626 Eigenvalues --- 0.12321 0.13309 0.13736 0.14982 0.15576 Eigenvalues --- 0.15907 0.19448 0.21359 0.24260 0.25002 Eigenvalues --- 0.25004 0.27798 0.28499 0.29582 0.29759 Eigenvalues --- 0.30811 0.31335 0.31954 0.32835 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34424 0.35202 Eigenvalues --- 0.35204 0.36715 0.38362 0.42823 0.44390 Eigenvalues --- 0.46887 1.04285 1.04303 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 D96 1 -0.40605 -0.38314 -0.25861 -0.23571 0.18478 D93 R5 D81 D69 D77 1 -0.17808 -0.17106 0.15931 -0.15872 0.15071 RFO step: Lambda0=8.244368026D-07 Lambda=-1.75506251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146733 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63082 -0.00012 0.00000 -0.00092 -0.00092 2.62990 R2 2.05520 0.00003 0.00000 -0.00009 -0.00008 2.05511 R3 2.86314 0.00002 0.00000 -0.00010 -0.00010 2.86304 R4 4.28146 -0.00012 0.00000 0.00616 0.00616 4.28762 R5 4.75023 -0.00010 0.00000 0.00084 0.00084 4.75107 R6 2.63049 -0.00008 0.00000 -0.00029 -0.00029 2.63020 R7 2.05495 0.00007 0.00000 0.00013 0.00013 2.05509 R8 2.86279 0.00004 0.00000 0.00035 0.00035 2.86314 R9 4.28217 -0.00019 0.00000 -0.00426 -0.00426 4.27791 R10 4.74502 -0.00017 0.00000 -0.00773 -0.00773 4.73729 R11 2.64916 0.00030 0.00000 0.00084 0.00084 2.65000 R12 2.05358 -0.00002 0.00000 -0.00008 -0.00008 2.05350 R13 2.05352 0.00000 0.00000 0.00003 0.00003 2.05354 R14 5.03694 -0.00017 0.00000 -0.00119 -0.00120 5.03575 R15 5.02429 -0.00009 0.00000 -0.00425 -0.00425 5.02004 R16 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R17 2.07498 0.00000 0.00000 0.00003 0.00003 2.07502 R18 2.94390 0.00001 0.00000 0.00026 0.00026 2.94416 R19 2.07501 0.00000 0.00000 -0.00003 -0.00003 2.07498 R20 2.06954 -0.00001 0.00000 -0.00001 -0.00001 2.06952 R21 2.64437 0.00018 0.00000 0.00024 0.00024 2.64461 R22 2.64697 -0.00012 0.00000 0.00004 0.00004 2.64701 R23 2.79628 -0.00007 0.00000 -0.00002 -0.00002 2.79626 R24 2.27116 -0.00006 0.00000 -0.00008 -0.00008 2.27108 R25 2.79496 0.00015 0.00000 0.00013 0.00013 2.79509 R26 2.27071 0.00008 0.00000 0.00010 0.00010 2.27080 R27 2.63692 -0.00015 0.00000 -0.00094 -0.00094 2.63597 R28 2.04447 -0.00005 0.00000 -0.00026 -0.00026 2.04421 R29 2.04386 0.00012 0.00000 0.00010 0.00010 2.04396 A1 2.07306 0.00008 0.00000 0.00108 0.00107 2.07414 A2 2.08684 0.00003 0.00000 0.00069 0.00069 2.08753 A3 1.72719 0.00008 0.00000 -0.00054 -0.00054 1.72665 A4 2.17051 0.00011 0.00000 -0.00066 -0.00067 2.16985 A5 2.03487 -0.00008 0.00000 0.00087 0.00086 2.03573 A6 1.46782 -0.00016 0.00000 -0.00420 -0.00420 1.46363 A7 1.64704 -0.00009 0.00000 -0.00154 -0.00154 1.64551 A8 1.44748 -0.00004 0.00000 -0.00083 -0.00083 1.44665 A9 2.07553 0.00004 0.00000 0.00001 0.00001 2.07554 A10 2.08839 -0.00002 0.00000 -0.00035 -0.00035 2.08804 A11 1.72379 0.00010 0.00000 0.00153 0.00153 1.72532 A12 2.16701 0.00010 0.00000 0.00229 0.00229 2.16929 A13 2.03486 -0.00005 0.00000 -0.00021 -0.00021 2.03465 A14 1.45423 -0.00002 0.00000 -0.00047 -0.00047 1.45376 A15 1.64887 -0.00006 0.00000 -0.00005 -0.00005 1.64882 A16 1.45532 -0.00004 0.00000 -0.00067 -0.00067 1.45465 A17 2.06796 -0.00001 0.00000 0.00017 0.00017 2.06813 A18 2.09531 0.00005 0.00000 0.00030 0.00030 2.09560 A19 2.09164 -0.00004 0.00000 -0.00040 -0.00040 2.09124 A20 2.06883 -0.00005 0.00000 -0.00021 -0.00021 2.06862 A21 2.09499 0.00009 0.00000 0.00058 0.00058 2.09556 A22 2.09131 -0.00004 0.00000 -0.00037 -0.00037 2.09094 A23 1.92893 0.00002 0.00000 0.00036 0.00036 1.92929 A24 1.86728 0.00001 0.00000 0.00001 0.00001 1.86729 A25 1.96807 -0.00001 0.00000 -0.00006 -0.00006 1.96800 A26 1.84469 0.00000 0.00000 -0.00015 -0.00015 1.84454 A27 1.94046 -0.00002 0.00000 0.00039 0.00038 1.94084 A28 1.90869 0.00000 0.00000 -0.00059 -0.00059 1.90811 A29 1.96851 0.00001 0.00000 0.00000 0.00000 1.96851 A30 1.86767 0.00000 0.00000 -0.00026 -0.00026 1.86741 A31 1.92834 0.00000 0.00000 0.00029 0.00029 1.92863 A32 1.90825 0.00000 0.00000 -0.00017 -0.00017 1.90808 A33 1.94092 -0.00001 0.00000 0.00004 0.00004 1.94096 A34 1.84437 0.00001 0.00000 0.00009 0.00009 1.84446 A35 1.90707 0.00004 0.00000 0.00032 0.00032 1.90739 A36 1.87582 -0.00008 0.00000 -0.00044 -0.00045 1.87537 A37 2.12582 0.00002 0.00000 0.00020 0.00019 2.12601 A38 2.28155 0.00007 0.00000 0.00023 0.00023 2.28177 A39 1.87488 -0.00003 0.00000 0.00000 0.00000 1.87487 A40 2.12494 0.00005 0.00000 0.00004 0.00003 2.12498 A41 2.28330 -0.00002 0.00000 0.00000 0.00000 2.28330 A42 1.71483 -0.00008 0.00000 -0.00098 -0.00098 1.71385 A43 1.86968 0.00001 0.00000 0.00092 0.00092 1.87060 A44 1.54533 -0.00009 0.00000 -0.00149 -0.00149 1.54385 A45 2.28553 0.00003 0.00000 0.00133 0.00133 2.28686 A46 1.32728 -0.00004 0.00000 -0.00198 -0.00198 1.32530 A47 1.87510 0.00009 0.00000 0.00054 0.00054 1.87564 A48 2.09409 -0.00013 0.00000 -0.00011 -0.00012 2.09397 A49 2.20766 0.00005 0.00000 0.00062 0.00062 2.20828 A50 1.70988 -0.00014 0.00000 -0.00219 -0.00219 1.70769 A51 1.87013 0.00006 0.00000 -0.00078 -0.00078 1.86935 A52 1.53565 -0.00009 0.00000 -0.00169 -0.00169 1.53396 A53 2.28406 0.00009 0.00000 -0.00041 -0.00041 2.28364 A54 1.33717 -0.00013 0.00000 -0.00317 -0.00317 1.33400 A55 1.87611 0.00000 0.00000 0.00008 0.00008 1.87618 A56 2.09575 -0.00012 0.00000 0.00040 0.00039 2.09614 A57 2.20530 0.00016 0.00000 0.00222 0.00222 2.20752 D1 -2.97721 0.00009 0.00000 0.00574 0.00574 -2.97147 D2 -0.08826 0.00007 0.00000 0.00569 0.00569 -0.08256 D3 0.61833 0.00005 0.00000 -0.00087 -0.00087 0.61746 D4 -2.77590 0.00003 0.00000 -0.00092 -0.00092 -2.77682 D5 -1.13154 0.00010 0.00000 0.00108 0.00109 -1.13045 D6 1.75742 0.00009 0.00000 0.00104 0.00104 1.75846 D7 -1.17077 0.00000 0.00000 0.00022 0.00022 -1.17055 D8 1.71818 -0.00001 0.00000 0.00017 0.00017 1.71836 D9 -2.77131 -0.00004 0.00000 0.00040 0.00040 -2.77092 D10 1.51169 -0.00006 0.00000 0.00038 0.00038 1.51207 D11 -0.58743 -0.00006 0.00000 0.00114 0.00114 -0.58629 D12 0.81457 -0.00012 0.00000 -0.00613 -0.00613 0.80844 D13 -1.18562 -0.00013 0.00000 -0.00614 -0.00614 -1.19176 D14 2.99845 -0.00013 0.00000 -0.00539 -0.00539 2.99307 D15 -0.97569 0.00000 0.00000 -0.00101 -0.00101 -0.97670 D16 -2.97588 -0.00001 0.00000 -0.00103 -0.00103 -2.97691 D17 1.20820 -0.00001 0.00000 -0.00027 -0.00027 1.20792 D18 -0.57741 0.00007 0.00000 -0.00072 -0.00072 -0.57813 D19 -2.57760 0.00005 0.00000 -0.00073 -0.00073 -2.57833 D20 1.60647 0.00005 0.00000 0.00002 0.00002 1.60650 D21 -0.96433 0.00004 0.00000 0.00151 0.00151 -0.96283 D22 0.97564 0.00000 0.00000 0.00054 0.00054 0.97618 D23 -3.07386 0.00001 0.00000 0.00125 0.00125 -3.07261 D24 -1.13389 -0.00003 0.00000 0.00028 0.00028 -1.13361 D25 2.96941 0.00004 0.00000 0.00093 0.00093 2.97034 D26 0.08137 0.00004 0.00000 0.00071 0.00071 0.08208 D27 -0.61629 -0.00005 0.00000 -0.00050 -0.00050 -0.61679 D28 2.77885 -0.00005 0.00000 -0.00073 -0.00073 2.77813 D29 1.13408 -0.00007 0.00000 0.00028 0.00028 1.13436 D30 -1.75396 -0.00007 0.00000 0.00006 0.00006 -1.75391 D31 1.18262 -0.00005 0.00000 -0.00005 -0.00005 1.18257 D32 -1.70542 -0.00005 0.00000 -0.00027 -0.00027 -1.70569 D33 0.58128 0.00006 0.00000 0.00079 0.00079 0.58207 D34 -1.51782 0.00006 0.00000 0.00118 0.00118 -1.51664 D35 2.76565 0.00005 0.00000 0.00106 0.00106 2.76671 D36 -2.99437 0.00000 0.00000 -0.00055 -0.00055 -2.99493 D37 1.18972 0.00000 0.00000 -0.00016 -0.00016 1.18955 D38 -0.81000 -0.00001 0.00000 -0.00028 -0.00028 -0.81028 D39 -1.21180 -0.00001 0.00000 -0.00090 -0.00090 -1.21270 D40 2.97230 -0.00001 0.00000 -0.00051 -0.00051 2.97178 D41 0.97258 -0.00002 0.00000 -0.00063 -0.00063 0.97195 D42 -1.61371 -0.00003 0.00000 -0.00140 -0.00140 -1.61511 D43 2.57038 -0.00003 0.00000 -0.00101 -0.00101 2.56937 D44 0.57067 -0.00004 0.00000 -0.00113 -0.00113 0.56953 D45 0.94815 0.00010 0.00000 0.00146 0.00146 0.94960 D46 -0.99253 0.00003 0.00000 0.00100 0.00100 -0.99153 D47 3.05906 0.00008 0.00000 0.00137 0.00137 3.06043 D48 1.11838 0.00001 0.00000 0.00091 0.00091 1.11930 D49 -0.00005 0.00001 0.00000 0.00068 0.00068 0.00063 D50 -2.88955 0.00001 0.00000 0.00059 0.00059 -2.88896 D51 2.88853 0.00002 0.00000 0.00101 0.00101 2.88954 D52 -0.00096 0.00002 0.00000 0.00091 0.00091 -0.00005 D53 0.00409 -0.00002 0.00000 -0.00125 -0.00125 0.00284 D54 2.07973 -0.00001 0.00000 -0.00169 -0.00169 2.07804 D55 -2.17343 -0.00001 0.00000 -0.00166 -0.00166 -2.17509 D56 2.18169 -0.00001 0.00000 -0.00052 -0.00052 2.18117 D57 -2.02586 0.00000 0.00000 -0.00096 -0.00096 -2.02682 D58 0.00417 0.00000 0.00000 -0.00093 -0.00093 0.00324 D59 -2.07108 -0.00002 0.00000 -0.00083 -0.00083 -2.07190 D60 0.00456 -0.00002 0.00000 -0.00127 -0.00127 0.00329 D61 2.03459 -0.00002 0.00000 -0.00124 -0.00124 2.03335 D62 -0.16407 0.00000 0.00000 0.00161 0.00161 -0.16247 D63 2.97960 0.00016 0.00000 0.00683 0.00683 2.98643 D64 0.16639 -0.00005 0.00000 -0.00341 -0.00341 0.16298 D65 -2.98649 0.00006 0.00000 -0.00012 -0.00012 -2.98661 D66 -1.83948 0.00004 0.00000 0.00020 0.00020 -1.83927 D67 -2.22066 0.00003 0.00000 -0.00001 -0.00001 -2.22067 D68 0.09681 0.00005 0.00000 0.00097 0.00097 0.09778 D69 2.78925 0.00010 0.00000 0.00320 0.00320 2.79245 D70 1.29978 -0.00014 0.00000 -0.00566 -0.00566 1.29412 D71 0.91860 -0.00015 0.00000 -0.00587 -0.00587 0.91273 D72 -3.04712 -0.00013 0.00000 -0.00489 -0.00489 -3.05201 D73 -0.35468 -0.00008 0.00000 -0.00266 -0.00266 -0.35734 D74 1.83200 0.00009 0.00000 0.00233 0.00233 1.83432 D75 2.20914 0.00014 0.00000 0.00292 0.00292 2.21206 D76 -0.10313 0.00008 0.00000 0.00401 0.00401 -0.09911 D77 -2.79546 -0.00005 0.00000 -0.00193 -0.00192 -2.79738 D78 -1.29691 -0.00004 0.00000 -0.00137 -0.00137 -1.29828 D79 -0.91977 0.00001 0.00000 -0.00078 -0.00078 -0.92055 D80 3.05115 -0.00005 0.00000 0.00031 0.00031 3.05146 D81 0.35882 -0.00017 0.00000 -0.00563 -0.00562 0.35320 D82 0.00884 0.00000 0.00000 -0.00077 -0.00077 0.00807 D83 0.03501 -0.00004 0.00000 -0.00097 -0.00097 0.03403 D84 1.83168 -0.00013 0.00000 -0.00351 -0.00351 1.82816 D85 -1.79541 -0.00010 0.00000 0.00224 0.00225 -1.79317 D86 -0.00868 0.00002 0.00000 -0.00115 -0.00115 -0.00983 D87 0.01749 -0.00002 0.00000 -0.00135 -0.00135 0.01613 D88 1.81416 -0.00011 0.00000 -0.00389 -0.00390 1.81026 D89 -1.81293 -0.00007 0.00000 0.00186 0.00186 -1.81106 D90 -1.81897 0.00005 0.00000 -0.00026 -0.00026 -1.81923 D91 -1.79280 0.00001 0.00000 -0.00047 -0.00047 -1.79327 D92 0.00387 -0.00009 0.00000 -0.00301 -0.00301 0.00086 D93 2.65997 -0.00005 0.00000 0.00275 0.00275 2.66272 D94 1.80944 0.00005 0.00000 -0.00243 -0.00244 1.80700 D95 1.83560 0.00001 0.00000 -0.00264 -0.00264 1.83296 D96 -2.65091 -0.00008 0.00000 -0.00518 -0.00518 -2.65609 D97 0.00519 -0.00004 0.00000 0.00058 0.00058 0.00577 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.008334 0.001800 NO RMS Displacement 0.001467 0.001200 NO Predicted change in Energy=-8.375037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320605 1.365121 0.298598 2 6 0 -1.322881 -1.365769 0.293180 3 6 0 -0.953042 -0.704156 1.460535 4 6 0 -0.951569 0.698162 1.462970 5 1 0 -1.169540 2.440486 0.239719 6 1 0 -1.173791 -2.441053 0.228344 7 1 0 -0.453425 -1.246429 2.258762 8 1 0 -0.450763 1.236341 2.263249 9 6 0 -2.402093 0.781557 -0.587536 10 1 0 -2.322729 1.180730 -1.604212 11 1 0 -3.363854 1.143630 -0.200707 12 6 0 -2.401847 -0.776417 -0.592287 13 1 0 -3.364752 -1.141101 -0.210845 14 1 0 -2.319063 -1.169483 -1.611103 15 8 0 2.058718 0.005572 0.402758 16 6 0 1.504363 -1.139242 -0.180856 17 6 0 1.501093 1.144464 -0.192258 18 6 0 0.381896 -0.700486 -1.039412 19 8 0 1.933638 -2.238190 0.047986 20 6 0 0.379851 0.694395 -1.045476 21 8 0 1.928390 2.245977 0.026982 22 1 0 0.017303 -1.348275 -1.825304 23 1 0 0.008667 1.333520 -1.835186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730896 0.000000 3 C 2.401480 1.391844 0.000000 4 C 1.391683 2.401268 1.402321 0.000000 5 H 1.087519 3.809717 3.380243 2.139988 0.000000 6 H 3.809652 1.087505 2.140989 3.380585 4.881554 7 H 3.378526 2.152605 1.086666 2.159368 4.264118 8 H 2.152455 3.378274 2.159205 1.086688 2.461967 9 C 1.515057 2.559564 2.915765 2.513075 2.226114 10 H 2.158457 3.329331 3.849871 3.394194 2.513346 11 H 2.115001 3.272090 3.462088 2.964014 2.586663 12 C 2.559091 1.515109 2.513630 2.915779 3.543908 13 H 3.274022 2.115125 2.966610 3.465255 4.224894 14 H 3.326874 2.158054 3.393744 3.848124 4.216494 15 O 3.644043 3.650726 3.270062 3.265817 4.046856 16 C 3.805542 2.875645 2.987023 3.479917 4.487883 17 C 2.872562 3.809429 3.488825 2.992410 2.999760 18 C 2.992576 2.263773 2.834044 3.161686 3.729455 19 O 4.861764 3.380260 3.561106 4.353018 5.617516 20 C 2.268911 2.989242 3.164276 2.839893 2.664802 21 O 3.377225 4.866861 4.365892 3.570989 3.111312 22 H 3.696414 2.506865 3.486143 3.992413 4.475224 23 H 2.514159 3.686342 3.992341 3.493360 2.630357 6 7 8 9 10 6 H 0.000000 7 H 2.463463 0.000000 8 H 4.264603 2.482776 0.000000 9 C 3.543953 4.001431 3.484464 0.000000 10 H 4.218487 4.930311 4.297046 1.095111 0.000000 11 H 4.222607 4.497996 3.816513 1.098052 1.747897 12 C 2.225437 3.485074 4.001501 1.557982 2.204694 13 H 2.585164 3.819146 4.501634 2.182939 2.901411 14 H 2.512389 4.296786 4.928401 2.204800 2.350226 15 O 4.057772 3.364985 3.357636 4.634833 4.960444 16 C 3.005772 3.129882 3.929322 4.372100 4.696258 17 C 4.493088 3.942589 3.138105 3.939900 4.076340 18 C 2.656490 3.445833 3.918187 3.186101 3.342599 19 O 3.119262 3.401351 4.760791 5.321779 5.703984 20 C 3.723903 3.921624 3.454170 2.820730 2.802256 21 O 5.624262 4.780250 3.417693 4.612509 4.676275 22 H 2.613491 4.112365 4.859588 3.452786 3.452607 23 H 4.461363 4.861078 4.125251 2.770028 2.347786 11 12 13 14 15 11 H 0.000000 12 C 2.182973 0.000000 13 H 2.284754 1.098034 0.000000 14 H 2.903670 1.095143 1.747854 0.000000 15 O 5.573476 4.636623 5.577222 4.959976 0.000000 16 C 5.376935 3.944540 4.869208 4.082291 1.399470 17 C 4.864955 4.368381 5.375928 4.686263 1.400737 18 C 4.258502 2.820446 3.862388 2.800351 2.321660 19 O 6.289831 4.619866 5.416967 4.688301 2.275078 20 C 3.864036 3.179074 4.252965 3.328379 2.321736 21 O 5.410625 5.316889 6.288578 5.691181 2.275436 22 H 4.503457 2.774822 3.753358 2.352966 3.311275 23 H 3.752529 3.436162 4.488005 3.425429 3.312786 16 17 18 19 20 16 C 0.000000 17 C 2.283737 0.000000 18 C 1.479714 2.318213 0.000000 19 O 1.201804 3.418649 2.440260 0.000000 20 C 2.318258 1.479097 1.394896 3.494277 0.000000 21 O 3.417997 1.201657 3.494350 4.484220 2.440399 22 H 2.226938 3.328997 1.081752 2.823739 2.216320 23 H 3.329935 2.227620 2.215793 4.473138 1.081619 21 22 23 21 O 0.000000 22 H 4.472345 0.000000 23 H 2.825878 2.681828 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 6 0 -1.309458 1.363974 0.306138 2 6 0 -1.313878 -1.366865 0.289092 3 6 0 -0.934537 -0.710516 1.456369 4 6 0 -0.931966 0.691777 1.464773 5 1 0 -1.158024 2.439470 0.250682 6 1 0 -1.166120 -2.441972 0.218522 7 1 0 -0.429196 -1.256561 2.248397 8 1 0 -0.424588 1.226165 2.263452 9 6 0 -2.398198 0.784998 -0.574104 10 1 0 -2.326370 1.188450 -1.589651 11 1 0 -3.356667 1.146124 -0.178325 12 6 0 -2.399188 -0.772942 -0.585502 13 1 0 -3.359403 -1.138542 -0.198199 14 1 0 -2.324567 -1.161715 -1.606593 15 8 0 2.069521 0.001503 0.378420 16 6 0 1.509799 -1.140400 -0.205776 17 6 0 1.508200 1.143336 -0.207413 18 6 0 0.381082 -0.697154 -1.053766 19 8 0 1.939980 -2.240631 0.015058 20 6 0 0.380063 0.697742 -1.053865 21 8 0 1.938023 2.243588 0.013219 22 1 0 0.009938 -1.341312 -1.839577 23 1 0 0.003291 1.340506 -1.837955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246272 0.8472556 0.6463501 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 813.3301931306 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=274985742. SCF Done: E(RB3LYP) = -612.683390617 A.U. after 9 cycles Convg = 0.6711D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172408 -0.000115011 0.000117910 2 6 0.000449008 0.000111975 -0.000039762 3 6 -0.000169510 -0.000201908 -0.000010636 4 6 -0.000050720 0.000185189 0.000000554 5 1 0.000148599 -0.000034140 -0.000296412 6 1 0.000070069 0.000007167 -0.000051425 7 1 -0.000058858 0.000006085 0.000033950 8 1 -0.000051889 -0.000010779 0.000023132 9 6 -0.000022174 0.000064853 0.000016435 10 1 0.000011749 0.000004046 0.000006626 11 1 -0.000009260 -0.000027820 -0.000004195 12 6 -0.000027915 -0.000072384 -0.000004981 13 1 0.000004336 0.000015618 -0.000005970 14 1 0.000009182 0.000012696 -0.000010082 15 8 0.000031935 0.000145808 -0.000035322 16 6 -0.000041797 -0.000180398 -0.000045979 17 6 -0.000002863 -0.000052942 0.000174570 18 6 -0.000211482 0.000203734 -0.000100617 19 8 -0.000037661 0.000053233 0.000061653 20 6 -0.000166736 -0.000310492 -0.000005454 21 8 -0.000001861 0.000035555 0.000000549 22 1 -0.000057308 -0.000062454 0.000069132 23 1 0.000012747 0.000222366 0.000106323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449008 RMS 0.000115125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000144840 RMS 0.000042265 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01004 0.00409 0.00544 0.01065 0.01346 Eigenvalues --- 0.01438 0.01734 0.01870 0.02050 0.02357 Eigenvalues --- 0.02397 0.02650 0.02777 0.02922 0.03353 Eigenvalues --- 0.03497 0.04409 0.04658 0.04724 0.05948 Eigenvalues --- 0.06401 0.06875 0.07859 0.07888 0.08683 Eigenvalues --- 0.09093 0.10176 0.10419 0.11262 0.11608 Eigenvalues --- 0.12112 0.13314 0.13731 0.14983 0.15568 Eigenvalues --- 0.15910 0.19448 0.21354 0.24260 0.24998 Eigenvalues --- 0.25004 0.27798 0.28495 0.29588 0.29761 Eigenvalues --- 0.30810 0.31351 0.31955 0.32830 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34401 0.35202 Eigenvalues --- 0.35204 0.36716 0.38359 0.42800 0.44369 Eigenvalues --- 0.46822 1.04282 1.04302 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R14 R10 1 -0.44737 -0.34713 -0.28607 -0.23043 -0.21727 D96 D93 D69 D81 D73 1 0.17294 -0.16047 -0.15973 0.15279 -0.14772 RFO step: Lambda0=1.117081647D-06 Lambda=-8.69013335D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141185 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62990 -0.00002 0.00000 -0.00125 -0.00125 2.62865 R2 2.05511 0.00003 0.00000 -0.00007 -0.00006 2.05505 R3 2.86304 -0.00002 0.00000 -0.00023 -0.00023 2.86281 R4 4.28762 -0.00006 0.00000 0.00725 0.00725 4.29487 R5 4.75107 -0.00007 0.00000 -0.00032 -0.00032 4.75075 R6 2.63020 -0.00005 0.00000 -0.00097 -0.00097 2.62924 R7 2.05509 0.00002 0.00000 0.00000 0.00000 2.05509 R8 2.86314 0.00000 0.00000 0.00008 0.00008 2.86322 R9 4.27791 -0.00010 0.00000 0.00001 0.00001 4.27792 R10 4.73729 -0.00007 0.00000 -0.00578 -0.00578 4.73150 R11 2.65000 0.00014 0.00000 0.00145 0.00145 2.65146 R12 2.05350 0.00000 0.00000 -0.00002 -0.00002 2.05348 R13 2.05354 -0.00001 0.00000 -0.00004 -0.00004 2.05350 R14 5.03575 -0.00010 0.00000 -0.00220 -0.00221 5.03354 R15 5.02004 -0.00006 0.00000 -0.00254 -0.00254 5.01750 R16 2.06946 -0.00001 0.00000 -0.00007 -0.00007 2.06939 R17 2.07502 0.00000 0.00000 0.00003 0.00003 2.07505 R18 2.94416 0.00001 0.00000 0.00043 0.00043 2.94459 R19 2.07498 -0.00001 0.00000 -0.00006 -0.00006 2.07492 R20 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 R21 2.64461 0.00008 0.00000 0.00032 0.00031 2.64493 R22 2.64701 -0.00010 0.00000 -0.00031 -0.00031 2.64670 R23 2.79626 0.00001 0.00000 0.00011 0.00011 2.79636 R24 2.27108 -0.00005 0.00000 -0.00012 -0.00012 2.27096 R25 2.79509 0.00006 0.00000 0.00002 0.00002 2.79511 R26 2.27080 0.00003 0.00000 0.00008 0.00008 2.27088 R27 2.63597 -0.00010 0.00000 -0.00193 -0.00193 2.63404 R28 2.04421 0.00001 0.00000 -0.00020 -0.00020 2.04401 R29 2.04396 0.00004 0.00000 -0.00007 -0.00007 2.04389 A1 2.07414 0.00009 0.00000 0.00201 0.00200 2.07614 A2 2.08753 -0.00002 0.00000 0.00030 0.00030 2.08783 A3 1.72665 0.00006 0.00000 0.00001 0.00001 1.72666 A4 2.16985 0.00007 0.00000 -0.00005 -0.00005 2.16980 A5 2.03573 -0.00006 0.00000 0.00056 0.00055 2.03628 A6 1.46363 -0.00011 0.00000 -0.00569 -0.00569 1.45794 A7 1.64551 -0.00005 0.00000 -0.00161 -0.00161 1.64390 A8 1.44665 0.00000 0.00000 -0.00071 -0.00071 1.44594 A9 2.07554 0.00002 0.00000 0.00040 0.00040 2.07594 A10 2.08804 -0.00002 0.00000 -0.00047 -0.00047 2.08757 A11 1.72532 0.00008 0.00000 0.00192 0.00192 1.72725 A12 2.16929 0.00009 0.00000 0.00248 0.00248 2.17178 A13 2.03465 -0.00002 0.00000 0.00017 0.00017 2.03482 A14 1.45376 -0.00002 0.00000 -0.00165 -0.00164 1.45211 A15 1.64882 -0.00005 0.00000 -0.00077 -0.00077 1.64805 A16 1.45465 -0.00003 0.00000 -0.00109 -0.00109 1.45356 A17 2.06813 -0.00001 0.00000 0.00019 0.00019 2.06832 A18 2.09560 0.00003 0.00000 0.00027 0.00027 2.09587 A19 2.09124 -0.00002 0.00000 -0.00058 -0.00058 2.09067 A20 2.06862 -0.00002 0.00000 -0.00006 -0.00006 2.06856 A21 2.09556 0.00003 0.00000 0.00052 0.00052 2.09609 A22 2.09094 -0.00001 0.00000 -0.00042 -0.00042 2.09053 A23 1.92929 -0.00001 0.00000 -0.00003 -0.00003 1.92926 A24 1.86729 0.00001 0.00000 0.00016 0.00016 1.86745 A25 1.96800 0.00001 0.00000 0.00014 0.00014 1.96814 A26 1.84454 0.00001 0.00000 0.00003 0.00003 1.84457 A27 1.94084 -0.00001 0.00000 0.00016 0.00016 1.94100 A28 1.90811 0.00000 0.00000 -0.00047 -0.00047 1.90763 A29 1.96851 0.00000 0.00000 -0.00001 -0.00001 1.96850 A30 1.86741 0.00001 0.00000 -0.00013 -0.00013 1.86728 A31 1.92863 0.00000 0.00000 0.00033 0.00033 1.92897 A32 1.90808 0.00000 0.00000 -0.00028 -0.00028 1.90780 A33 1.94096 -0.00001 0.00000 -0.00006 -0.00006 1.94089 A34 1.84446 0.00001 0.00000 0.00016 0.00016 1.84461 A35 1.90739 -0.00001 0.00000 -0.00003 -0.00003 1.90736 A36 1.87537 -0.00002 0.00000 -0.00008 -0.00008 1.87530 A37 2.12601 -0.00002 0.00000 -0.00016 -0.00016 2.12585 A38 2.28177 0.00004 0.00000 0.00022 0.00022 2.28200 A39 1.87487 0.00001 0.00000 0.00003 0.00003 1.87491 A40 2.12498 0.00002 0.00000 0.00009 0.00009 2.12507 A41 2.28330 -0.00003 0.00000 -0.00011 -0.00011 2.28318 A42 1.71385 -0.00006 0.00000 -0.00231 -0.00231 1.71154 A43 1.87060 0.00002 0.00000 0.00073 0.00072 1.87133 A44 1.54385 -0.00005 0.00000 -0.00241 -0.00241 1.54144 A45 2.28686 0.00003 0.00000 0.00103 0.00103 2.28789 A46 1.32530 -0.00002 0.00000 -0.00304 -0.00304 1.32227 A47 1.87564 0.00001 0.00000 0.00021 0.00021 1.87585 A48 2.09397 -0.00004 0.00000 0.00048 0.00047 2.09444 A49 2.20828 0.00004 0.00000 0.00160 0.00160 2.20988 A50 1.70769 -0.00005 0.00000 -0.00231 -0.00231 1.70538 A51 1.86935 0.00002 0.00000 -0.00060 -0.00060 1.86875 A52 1.53396 -0.00003 0.00000 -0.00183 -0.00183 1.53213 A53 2.28364 0.00004 0.00000 -0.00005 -0.00005 2.28359 A54 1.33400 -0.00009 0.00000 -0.00467 -0.00467 1.32934 A55 1.87618 0.00001 0.00000 0.00049 0.00048 1.87667 A56 2.09614 -0.00012 0.00000 -0.00036 -0.00038 2.09576 A57 2.20752 0.00012 0.00000 0.00305 0.00305 2.21057 D1 -2.97147 0.00003 0.00000 0.00595 0.00595 -2.96552 D2 -0.08256 0.00002 0.00000 0.00609 0.00609 -0.07647 D3 0.61746 0.00004 0.00000 -0.00125 -0.00125 0.61621 D4 -2.77682 0.00003 0.00000 -0.00111 -0.00111 -2.77793 D5 -1.13045 0.00006 0.00000 0.00056 0.00056 -1.12989 D6 1.75846 0.00005 0.00000 0.00070 0.00070 1.75916 D7 -1.17055 0.00000 0.00000 -0.00045 -0.00045 -1.17100 D8 1.71836 -0.00001 0.00000 -0.00031 -0.00031 1.71804 D9 -2.77092 -0.00003 0.00000 0.00056 0.00056 -2.77036 D10 1.51207 -0.00004 0.00000 0.00045 0.00045 1.51252 D11 -0.58629 -0.00005 0.00000 0.00085 0.00085 -0.58544 D12 0.80844 -0.00006 0.00000 -0.00685 -0.00685 0.80159 D13 -1.19176 -0.00007 0.00000 -0.00696 -0.00696 -1.19872 D14 2.99307 -0.00008 0.00000 -0.00656 -0.00656 2.98651 D15 -0.97670 0.00001 0.00000 -0.00033 -0.00033 -0.97703 D16 -2.97691 0.00000 0.00000 -0.00044 -0.00044 -2.97734 D17 1.20792 -0.00001 0.00000 -0.00004 -0.00004 1.20788 D18 -0.57813 0.00005 0.00000 0.00015 0.00014 -0.57799 D19 -2.57833 0.00004 0.00000 0.00004 0.00003 -2.57830 D20 1.60650 0.00003 0.00000 0.00044 0.00043 1.60693 D21 -0.96283 -0.00001 0.00000 0.00080 0.00080 -0.96202 D22 0.97618 -0.00002 0.00000 0.00028 0.00028 0.97646 D23 -3.07261 0.00001 0.00000 0.00086 0.00086 -3.07175 D24 -1.13361 0.00000 0.00000 0.00034 0.00034 -1.13327 D25 2.97034 0.00000 0.00000 -0.00137 -0.00137 2.96897 D26 0.08208 0.00002 0.00000 -0.00076 -0.00076 0.08132 D27 -0.61679 -0.00006 0.00000 -0.00107 -0.00107 -0.61786 D28 2.77813 -0.00004 0.00000 -0.00046 -0.00045 2.77767 D29 1.13436 -0.00007 0.00000 -0.00093 -0.00094 1.13342 D30 -1.75391 -0.00005 0.00000 -0.00032 -0.00032 -1.75423 D31 1.18257 -0.00005 0.00000 -0.00116 -0.00117 1.18140 D32 -1.70569 -0.00003 0.00000 -0.00055 -0.00055 -1.70625 D33 0.58207 0.00006 0.00000 0.00067 0.00067 0.58274 D34 -1.51664 0.00005 0.00000 0.00111 0.00111 -1.51552 D35 2.76671 0.00004 0.00000 0.00083 0.00083 2.76754 D36 -2.99493 0.00002 0.00000 0.00103 0.00103 -2.99390 D37 1.18955 0.00001 0.00000 0.00147 0.00147 1.19102 D38 -0.81028 0.00000 0.00000 0.00119 0.00119 -0.80909 D39 -1.21270 0.00000 0.00000 -0.00102 -0.00102 -1.21371 D40 2.97178 -0.00001 0.00000 -0.00057 -0.00057 2.97121 D41 0.97195 -0.00002 0.00000 -0.00085 -0.00085 0.97109 D42 -1.61511 -0.00002 0.00000 -0.00147 -0.00146 -1.61658 D43 2.56937 -0.00003 0.00000 -0.00102 -0.00102 2.56835 D44 0.56953 -0.00004 0.00000 -0.00130 -0.00130 0.56823 D45 0.94960 0.00002 0.00000 0.00092 0.00092 0.95052 D46 -0.99153 0.00003 0.00000 0.00138 0.00138 -0.99014 D47 3.06043 0.00001 0.00000 0.00061 0.00061 3.06104 D48 1.11930 0.00001 0.00000 0.00108 0.00108 1.12037 D49 0.00063 0.00001 0.00000 0.00140 0.00140 0.00203 D50 -2.88896 0.00002 0.00000 0.00112 0.00112 -2.88784 D51 2.88954 0.00000 0.00000 0.00091 0.00091 2.89045 D52 -0.00005 0.00000 0.00000 0.00063 0.00063 0.00058 D53 0.00284 0.00000 0.00000 -0.00069 -0.00069 0.00215 D54 2.07804 0.00001 0.00000 -0.00105 -0.00105 2.07699 D55 -2.17509 0.00001 0.00000 -0.00107 -0.00107 -2.17616 D56 2.18117 -0.00001 0.00000 -0.00050 -0.00050 2.18068 D57 -2.02682 0.00000 0.00000 -0.00086 -0.00086 -2.02768 D58 0.00324 -0.00001 0.00000 -0.00088 -0.00088 0.00236 D59 -2.07190 -0.00001 0.00000 -0.00066 -0.00066 -2.07256 D60 0.00329 -0.00001 0.00000 -0.00102 -0.00102 0.00227 D61 2.03335 -0.00001 0.00000 -0.00104 -0.00104 2.03231 D62 -0.16247 0.00002 0.00000 0.00294 0.00294 -0.15953 D63 2.98643 0.00003 0.00000 0.00392 0.00392 2.99036 D64 0.16298 -0.00002 0.00000 -0.00369 -0.00369 0.15929 D65 -2.98661 -0.00001 0.00000 -0.00318 -0.00317 -2.98978 D66 -1.83927 -0.00002 0.00000 -0.00092 -0.00092 -1.84020 D67 -2.22067 -0.00003 0.00000 -0.00118 -0.00118 -2.22184 D68 0.09778 -0.00001 0.00000 -0.00098 -0.00098 0.09680 D69 2.79245 0.00002 0.00000 0.00397 0.00397 2.79641 D70 1.29412 -0.00003 0.00000 -0.00203 -0.00203 1.29210 D71 0.91273 -0.00004 0.00000 -0.00228 -0.00228 0.91045 D72 -3.05201 -0.00002 0.00000 -0.00209 -0.00209 -3.05409 D73 -0.35734 0.00001 0.00000 0.00286 0.00286 -0.35448 D74 1.83432 0.00001 0.00000 0.00156 0.00156 1.83588 D75 2.21206 0.00004 0.00000 0.00233 0.00232 2.21438 D76 -0.09911 0.00001 0.00000 0.00298 0.00298 -0.09613 D77 -2.79738 -0.00006 0.00000 -0.00422 -0.00421 -2.80159 D78 -1.29828 0.00001 0.00000 0.00098 0.00098 -1.29730 D79 -0.92055 0.00004 0.00000 0.00175 0.00175 -0.91880 D80 3.05146 0.00000 0.00000 0.00240 0.00240 3.05387 D81 0.35320 -0.00006 0.00000 -0.00479 -0.00479 0.34841 D82 0.00807 -0.00001 0.00000 -0.00079 -0.00079 0.00728 D83 0.03403 -0.00005 0.00000 -0.00127 -0.00127 0.03276 D84 1.82816 -0.00006 0.00000 -0.00343 -0.00343 1.82474 D85 -1.79317 -0.00007 0.00000 0.00318 0.00318 -1.78998 D86 -0.00983 0.00000 0.00000 -0.00126 -0.00127 -0.01110 D87 0.01613 -0.00004 0.00000 -0.00175 -0.00175 0.01438 D88 1.81026 -0.00005 0.00000 -0.00391 -0.00391 1.80636 D89 -1.81106 -0.00006 0.00000 0.00270 0.00270 -1.80836 D90 -1.81923 0.00004 0.00000 0.00142 0.00142 -1.81781 D91 -1.79327 0.00000 0.00000 0.00094 0.00094 -1.79233 D92 0.00086 -0.00001 0.00000 -0.00122 -0.00122 -0.00035 D93 2.66272 -0.00001 0.00000 0.00539 0.00539 2.66811 D94 1.80700 0.00004 0.00000 -0.00354 -0.00354 1.80346 D95 1.83296 0.00000 0.00000 -0.00402 -0.00402 1.82894 D96 -2.65609 -0.00001 0.00000 -0.00618 -0.00618 -2.66227 D97 0.00577 -0.00002 0.00000 0.00043 0.00043 0.00620 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006233 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-3.783428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321583 1.365777 0.299798 2 6 0 -1.321224 -1.365479 0.293245 3 6 0 -0.953100 -0.704020 1.460620 4 6 0 -0.952138 0.699067 1.463390 5 1 0 -1.166598 2.440326 0.236926 6 1 0 -1.170583 -2.440498 0.227623 7 1 0 -0.453628 -1.245755 2.259291 8 1 0 -0.451416 1.236835 2.263968 9 6 0 -2.401824 0.781517 -0.587190 10 1 0 -2.322122 1.181093 -1.603643 11 1 0 -3.364298 1.142379 -0.200955 12 6 0 -2.400527 -0.776682 -0.592252 13 1 0 -3.363156 -1.141790 -0.210608 14 1 0 -2.317754 -1.169424 -1.611193 15 8 0 2.058913 0.004834 0.401493 16 6 0 1.503279 -1.139802 -0.181654 17 6 0 1.500484 1.143884 -0.192076 18 6 0 0.381970 -0.700034 -1.041301 19 8 0 1.930340 -2.239118 0.049212 20 6 0 0.380929 0.693825 -1.047536 21 8 0 1.926217 2.245634 0.029247 22 1 0 0.014218 -1.348974 -1.824621 23 1 0 0.007565 1.335757 -1.833883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731264 0.000000 3 C 2.401530 1.391333 0.000000 4 C 1.391020 2.401627 1.403090 0.000000 5 H 1.087487 3.809361 3.380816 2.140605 0.000000 6 H 3.809953 1.087505 2.140780 3.381081 4.880835 7 H 3.378322 2.152299 1.086657 2.159700 4.264444 8 H 2.152157 3.378217 2.159623 1.086665 2.463489 9 C 1.514935 2.559776 2.915329 2.512621 2.226341 10 H 2.158304 3.329416 3.849361 3.393508 2.511692 11 H 2.115028 3.272268 3.461776 2.963964 2.589650 12 C 2.559298 1.515151 2.512888 2.915704 3.543904 13 H 3.273596 2.115040 2.965302 3.464684 4.225719 14 H 3.327385 2.158331 3.393363 3.848276 4.215565 15 O 3.645582 3.648945 3.270543 3.267417 4.045075 16 C 3.806517 2.873025 2.986766 3.480903 4.485619 17 C 2.873193 3.807160 3.488012 2.992287 2.996353 18 C 2.994698 2.263780 2.835849 3.163986 3.727437 19 O 4.861385 3.375717 3.558487 4.352185 5.614576 20 C 2.272747 2.989273 3.166142 2.842859 2.663634 21 O 3.375729 4.863712 4.363456 3.568411 3.105888 22 H 3.696944 2.503804 3.484894 3.992410 4.472482 23 H 2.513987 3.686058 3.992157 3.492623 2.624306 6 7 8 9 10 6 H 0.000000 7 H 2.463556 0.000000 8 H 4.264585 2.482595 0.000000 9 C 3.544186 4.000969 3.484323 0.000000 10 H 4.218471 4.929819 4.296634 1.095076 0.000000 11 H 4.222923 4.497554 3.817021 1.098068 1.747902 12 C 2.225588 3.484500 4.001409 1.558208 2.204981 13 H 2.585743 3.817927 4.501068 2.182907 2.901738 14 H 2.512544 4.296677 4.928506 2.204954 2.350533 15 O 4.054569 3.365746 3.359820 4.634534 4.959599 16 C 3.001476 3.130323 3.930688 4.371013 4.694923 17 C 4.489827 3.941843 3.138583 3.938963 4.075073 18 C 2.655147 3.448179 3.920560 3.186019 3.341703 19 O 3.112572 3.399194 4.760268 5.319482 5.702035 20 C 3.722527 3.923463 3.457414 2.821936 2.802351 21 O 5.620441 4.777714 3.415375 4.610376 4.674180 22 H 2.609001 4.111918 4.860019 3.450723 3.450877 23 H 4.460711 4.861170 4.124662 2.768859 2.346140 11 12 13 14 15 11 H 0.000000 12 C 2.182834 0.000000 13 H 2.284190 1.098003 0.000000 14 H 2.903181 1.095143 1.747932 0.000000 15 O 5.573883 4.635181 5.575684 4.958326 0.000000 16 C 5.376061 3.942100 4.866521 4.079798 1.399636 17 C 4.864790 4.366532 5.373978 4.684466 1.400573 18 C 4.258543 2.819541 3.861498 2.798859 2.321773 19 O 6.287312 4.615908 5.412276 4.684815 2.275072 20 C 3.865828 3.179021 4.253011 3.327506 2.321642 21 O 5.409224 5.314260 6.285669 5.689020 2.275381 22 H 4.500833 2.770784 3.748949 2.348591 3.311972 23 H 3.751441 3.435542 4.487206 3.425292 3.313049 16 17 18 19 20 16 C 0.000000 17 C 2.283712 0.000000 18 C 1.479771 2.317820 0.000000 19 O 1.201738 3.418728 2.440379 0.000000 20 C 2.317674 1.479110 1.393873 3.493664 0.000000 21 O 3.418265 1.201700 3.493956 4.484798 2.440386 22 H 2.227195 3.329945 1.081645 2.824027 2.216160 23 H 3.330978 2.227365 2.216486 4.474689 1.081582 21 22 23 21 O 0.000000 22 H 4.473675 0.000000 23 H 2.824952 2.684755 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 6 0 -1.310786 1.364244 0.306612 2 6 0 -1.311214 -1.366968 0.289701 3 6 0 -0.933963 -0.710030 1.456715 4 6 0 -0.932601 0.693036 1.464797 5 1 0 -1.155999 2.438986 0.246625 6 1 0 -1.161372 -2.441767 0.218850 7 1 0 -0.428521 -1.254911 2.249468 8 1 0 -0.425603 1.227643 2.263540 9 6 0 -2.397961 0.783612 -0.574266 10 1 0 -2.325956 1.187021 -1.589780 11 1 0 -3.357344 1.143239 -0.179289 12 6 0 -2.397124 -0.774557 -0.585245 13 1 0 -3.356893 -1.140878 -0.197610 14 1 0 -2.322280 -1.163451 -1.606274 15 8 0 2.070024 0.002110 0.377192 16 6 0 1.509621 -1.140172 -0.206008 17 6 0 1.507362 1.143539 -0.207750 18 6 0 0.381865 -0.696876 -1.055348 19 8 0 1.938144 -2.240458 0.017404 20 6 0 0.381153 0.696997 -1.056290 21 8 0 1.935079 2.244338 0.014473 22 1 0 0.007936 -1.342751 -1.838277 23 1 0 0.001937 1.341996 -1.837309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241480 0.8478087 0.6467133 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 813.3881288287 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=274985742. SCF Done: E(RB3LYP) = -612.683394831 A.U. after 9 cycles Convg = 0.8691D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054459 -0.000014856 -0.000020216 2 6 0.000006346 -0.000026353 0.000041613 3 6 -0.000073364 0.000052304 0.000087235 4 6 -0.000024848 -0.000041257 0.000034869 5 1 -0.000024051 -0.000004173 -0.000066712 6 1 0.000043519 0.000004069 -0.000018586 7 1 -0.000011258 0.000002712 0.000009692 8 1 0.000002804 0.000000749 -0.000000391 9 6 -0.000043321 0.000006846 0.000021101 10 1 0.000001458 -0.000009087 -0.000017804 11 1 0.000010327 0.000000023 -0.000010598 12 6 -0.000006542 -0.000014700 -0.000008461 13 1 0.000001071 0.000009904 -0.000017937 14 1 0.000001381 0.000009910 -0.000012892 15 8 -0.000048768 0.000030674 -0.000015572 16 6 0.000024200 -0.000029273 0.000077754 17 6 0.000051201 -0.000074154 0.000046702 18 6 -0.000026172 -0.000021798 -0.000144384 19 8 0.000006892 -0.000012995 -0.000016067 20 6 0.000043375 0.000057814 0.000042398 21 8 -0.000002593 0.000035778 -0.000011513 22 1 0.000009172 -0.000045296 -0.000029841 23 1 0.000004711 0.000083158 0.000029609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144384 RMS 0.000038066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076357 RMS 0.000016908 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00970 0.00359 0.00545 0.00999 0.01346 Eigenvalues --- 0.01413 0.01742 0.01863 0.02049 0.02342 Eigenvalues --- 0.02384 0.02645 0.02768 0.02914 0.03357 Eigenvalues --- 0.03512 0.04412 0.04656 0.04744 0.05911 Eigenvalues --- 0.06407 0.06875 0.07859 0.07889 0.08680 Eigenvalues --- 0.09074 0.10179 0.10412 0.11276 0.11637 Eigenvalues --- 0.12067 0.13320 0.13737 0.14983 0.15566 Eigenvalues --- 0.15912 0.19448 0.21358 0.24259 0.24998 Eigenvalues --- 0.25006 0.27799 0.28513 0.29601 0.29762 Eigenvalues --- 0.30824 0.31378 0.31958 0.32840 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34403 0.35202 Eigenvalues --- 0.35204 0.36720 0.38364 0.42799 0.44370 Eigenvalues --- 0.46816 1.04282 1.04302 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 -0.40362 -0.40152 -0.28331 -0.23714 -0.19695 R5 D81 D93 D96 D77 1 -0.18601 0.17003 -0.16684 0.15755 0.15513 RFO step: Lambda0=1.648328536D-08 Lambda=-6.66087408D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043469 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62865 0.00004 0.00000 0.00022 0.00022 2.62887 R2 2.05505 0.00000 0.00000 -0.00002 -0.00002 2.05503 R3 2.86281 0.00002 0.00000 0.00015 0.00015 2.86296 R4 4.29487 0.00002 0.00000 -0.00220 -0.00220 4.29266 R5 4.75075 0.00000 0.00000 -0.00232 -0.00232 4.74843 R6 2.62924 0.00007 0.00000 0.00021 0.00021 2.62945 R7 2.05509 0.00000 0.00000 0.00002 0.00002 2.05510 R8 2.86322 0.00002 0.00000 0.00003 0.00003 2.86325 R9 4.27792 0.00003 0.00000 0.00132 0.00132 4.27925 R10 4.73150 0.00004 0.00000 0.00084 0.00084 4.73234 R11 2.65146 -0.00003 0.00000 -0.00011 -0.00011 2.65134 R12 2.05348 0.00000 0.00000 0.00001 0.00001 2.05350 R13 2.05350 0.00001 0.00000 0.00001 0.00001 2.05351 R14 5.03354 0.00000 0.00000 -0.00300 -0.00300 5.03054 R15 5.01750 0.00000 0.00000 0.00044 0.00044 5.01794 R16 2.06939 0.00001 0.00000 0.00002 0.00002 2.06941 R17 2.07505 -0.00001 0.00000 -0.00004 -0.00004 2.07501 R18 2.94459 0.00000 0.00000 0.00002 0.00002 2.94461 R19 2.07492 -0.00001 0.00000 -0.00001 -0.00001 2.07491 R20 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 R21 2.64493 0.00000 0.00000 0.00010 0.00010 2.64503 R22 2.64670 -0.00003 0.00000 -0.00018 -0.00018 2.64652 R23 2.79636 0.00004 0.00000 0.00003 0.00003 2.79639 R24 2.27096 0.00001 0.00000 0.00002 0.00002 2.27097 R25 2.79511 0.00001 0.00000 0.00016 0.00016 2.79527 R26 2.27088 0.00003 0.00000 0.00002 0.00002 2.27091 R27 2.63404 0.00008 0.00000 0.00029 0.00029 2.63433 R28 2.04401 0.00002 0.00000 0.00006 0.00006 2.04407 R29 2.04389 0.00001 0.00000 0.00008 0.00008 2.04397 A1 2.07614 0.00003 0.00000 0.00011 0.00011 2.07624 A2 2.08783 -0.00002 0.00000 -0.00028 -0.00028 2.08755 A3 1.72666 0.00002 0.00000 0.00065 0.00065 1.72732 A4 2.16980 0.00003 0.00000 0.00088 0.00088 2.17068 A5 2.03628 -0.00002 0.00000 -0.00007 -0.00007 2.03621 A6 1.45794 -0.00004 0.00000 -0.00091 -0.00091 1.45703 A7 1.64390 0.00000 0.00000 0.00045 0.00045 1.64434 A8 1.44594 0.00002 0.00000 0.00055 0.00055 1.44648 A9 2.07594 0.00001 0.00000 0.00022 0.00022 2.07616 A10 2.08757 -0.00002 0.00000 -0.00012 -0.00012 2.08746 A11 1.72725 0.00003 0.00000 0.00022 0.00022 1.72747 A12 2.17178 0.00003 0.00000 0.00016 0.00016 2.17194 A13 2.03482 0.00001 0.00000 0.00011 0.00011 2.03493 A14 1.45211 -0.00002 0.00000 -0.00031 -0.00031 1.45181 A15 1.64805 -0.00001 0.00000 -0.00027 -0.00027 1.64778 A16 1.45356 0.00000 0.00000 -0.00031 -0.00031 1.45325 A17 2.06832 -0.00001 0.00000 -0.00002 -0.00002 2.06830 A18 2.09587 0.00001 0.00000 0.00007 0.00007 2.09594 A19 2.09067 -0.00001 0.00000 -0.00004 -0.00004 2.09062 A20 2.06856 0.00002 0.00000 -0.00009 -0.00009 2.06847 A21 2.09609 -0.00001 0.00000 0.00003 0.00003 2.09612 A22 2.09053 -0.00001 0.00000 0.00002 0.00002 2.09054 A23 1.92926 0.00001 0.00000 0.00013 0.00013 1.92939 A24 1.86745 0.00000 0.00000 -0.00001 -0.00001 1.86744 A25 1.96814 0.00000 0.00000 -0.00004 -0.00004 1.96811 A26 1.84457 0.00000 0.00000 0.00004 0.00004 1.84461 A27 1.94100 -0.00001 0.00000 -0.00006 -0.00006 1.94094 A28 1.90763 0.00000 0.00000 -0.00006 -0.00006 1.90758 A29 1.96850 0.00001 0.00000 -0.00007 -0.00007 1.96843 A30 1.86728 0.00000 0.00000 0.00004 0.00004 1.86732 A31 1.92897 0.00001 0.00000 0.00015 0.00015 1.92911 A32 1.90780 -0.00001 0.00000 -0.00009 -0.00009 1.90771 A33 1.94089 -0.00001 0.00000 -0.00003 -0.00003 1.94086 A34 1.84461 0.00000 0.00000 0.00001 0.00001 1.84462 A35 1.90736 0.00003 0.00000 0.00012 0.00012 1.90748 A36 1.87530 -0.00002 0.00000 -0.00005 -0.00005 1.87525 A37 2.12585 0.00003 0.00000 0.00003 0.00003 2.12588 A38 2.28200 -0.00001 0.00000 0.00002 0.00002 2.28202 A39 1.87491 0.00001 0.00000 0.00004 0.00004 1.87495 A40 2.12507 0.00003 0.00000 0.00016 0.00016 2.12523 A41 2.28318 -0.00004 0.00000 -0.00021 -0.00021 2.28298 A42 1.71154 0.00000 0.00000 -0.00027 -0.00027 1.71127 A43 1.87133 -0.00001 0.00000 -0.00039 -0.00039 1.87093 A44 1.54144 0.00000 0.00000 -0.00036 -0.00036 1.54108 A45 2.28789 -0.00001 0.00000 -0.00040 -0.00040 2.28749 A46 1.32227 0.00000 0.00000 -0.00012 -0.00012 1.32214 A47 1.87585 -0.00001 0.00000 0.00003 0.00003 1.87588 A48 2.09444 -0.00002 0.00000 -0.00002 -0.00002 2.09442 A49 2.20988 0.00003 0.00000 0.00041 0.00041 2.21028 A50 1.70538 0.00001 0.00000 0.00011 0.00011 1.70549 A51 1.86875 0.00000 0.00000 0.00034 0.00034 1.86909 A52 1.53213 0.00003 0.00000 0.00016 0.00016 1.53229 A53 2.28359 0.00000 0.00000 0.00065 0.00065 2.28425 A54 1.32934 -0.00004 0.00000 -0.00058 -0.00058 1.32876 A55 1.87667 -0.00002 0.00000 -0.00011 -0.00011 1.87656 A56 2.09576 -0.00003 0.00000 -0.00018 -0.00018 2.09558 A57 2.21057 0.00004 0.00000 0.00017 0.00017 2.21074 D1 -2.96552 -0.00001 0.00000 0.00017 0.00017 -2.96534 D2 -0.07647 -0.00001 0.00000 -0.00003 -0.00003 -0.07650 D3 0.61621 0.00002 0.00000 0.00080 0.00080 0.61700 D4 -2.77793 0.00001 0.00000 0.00059 0.00059 -2.77734 D5 -1.12989 0.00001 0.00000 -0.00006 -0.00006 -1.12994 D6 1.75916 0.00000 0.00000 -0.00026 -0.00026 1.75890 D7 -1.17100 -0.00001 0.00000 -0.00039 -0.00039 -1.17139 D8 1.71804 -0.00002 0.00000 -0.00059 -0.00059 1.71745 D9 -2.77036 -0.00001 0.00000 -0.00077 -0.00077 -2.77113 D10 1.51252 -0.00002 0.00000 -0.00088 -0.00088 1.51164 D11 -0.58544 -0.00002 0.00000 -0.00078 -0.00078 -0.58622 D12 0.80159 0.00000 0.00000 -0.00021 -0.00021 0.80138 D13 -1.19872 -0.00001 0.00000 -0.00031 -0.00031 -1.19903 D14 2.98651 -0.00001 0.00000 -0.00021 -0.00021 2.98629 D15 -0.97703 0.00001 0.00000 0.00020 0.00020 -0.97683 D16 -2.97734 0.00001 0.00000 0.00010 0.00010 -2.97725 D17 1.20788 0.00000 0.00000 0.00020 0.00020 1.20808 D18 -0.57799 0.00002 0.00000 0.00053 0.00053 -0.57746 D19 -2.57830 0.00002 0.00000 0.00042 0.00042 -2.57788 D20 1.60693 0.00002 0.00000 0.00052 0.00052 1.60745 D21 -0.96202 0.00001 0.00000 0.00035 0.00035 -0.96167 D22 0.97646 -0.00001 0.00000 0.00036 0.00036 0.97682 D23 -3.07175 0.00002 0.00000 0.00042 0.00042 -3.07133 D24 -1.13327 0.00001 0.00000 0.00044 0.00044 -1.13283 D25 2.96897 -0.00002 0.00000 -0.00086 -0.00086 2.96811 D26 0.08132 -0.00001 0.00000 -0.00090 -0.00090 0.08043 D27 -0.61786 -0.00002 0.00000 -0.00031 -0.00031 -0.61818 D28 2.77767 -0.00001 0.00000 -0.00035 -0.00035 2.77732 D29 1.13342 -0.00002 0.00000 -0.00053 -0.00053 1.13289 D30 -1.75423 0.00000 0.00000 -0.00057 -0.00057 -1.75480 D31 1.18140 -0.00001 0.00000 -0.00073 -0.00073 1.18068 D32 -1.70625 0.00000 0.00000 -0.00076 -0.00076 -1.70701 D33 0.58274 0.00001 0.00000 0.00027 0.00027 0.58300 D34 -1.51552 0.00002 0.00000 0.00040 0.00040 -1.51513 D35 2.76754 0.00001 0.00000 0.00029 0.00029 2.76784 D36 -2.99390 0.00001 0.00000 0.00083 0.00083 -2.99307 D37 1.19102 0.00002 0.00000 0.00096 0.00096 1.19198 D38 -0.80909 0.00001 0.00000 0.00086 0.00086 -0.80824 D39 -1.21371 -0.00001 0.00000 0.00020 0.00020 -1.21351 D40 2.97121 -0.00001 0.00000 0.00033 0.00033 2.97154 D41 0.97109 -0.00001 0.00000 0.00023 0.00023 0.97132 D42 -1.61658 -0.00002 0.00000 0.00030 0.00030 -1.61628 D43 2.56835 -0.00001 0.00000 0.00042 0.00042 2.56877 D44 0.56823 -0.00002 0.00000 0.00032 0.00032 0.56855 D45 0.95052 0.00001 0.00000 0.00045 0.00045 0.95097 D46 -0.99014 0.00002 0.00000 0.00063 0.00063 -0.98951 D47 3.06104 0.00000 0.00000 0.00031 0.00031 3.06134 D48 1.12037 0.00001 0.00000 0.00049 0.00049 1.12086 D49 0.00203 0.00001 0.00000 -0.00026 -0.00026 0.00177 D50 -2.88784 0.00001 0.00000 -0.00006 -0.00006 -2.88790 D51 2.89045 0.00000 0.00000 -0.00021 -0.00021 2.89025 D52 0.00058 0.00000 0.00000 -0.00001 -0.00001 0.00058 D53 0.00215 0.00001 0.00000 0.00025 0.00025 0.00241 D54 2.07699 0.00001 0.00000 0.00020 0.00020 2.07719 D55 -2.17616 0.00000 0.00000 0.00013 0.00013 -2.17603 D56 2.18068 0.00001 0.00000 0.00035 0.00035 2.18103 D57 -2.02768 0.00001 0.00000 0.00030 0.00030 -2.02738 D58 0.00236 0.00000 0.00000 0.00023 0.00023 0.00259 D59 -2.07256 0.00000 0.00000 0.00033 0.00033 -2.07223 D60 0.00227 0.00001 0.00000 0.00028 0.00028 0.00255 D61 2.03231 0.00000 0.00000 0.00021 0.00021 2.03252 D62 -0.15953 0.00000 0.00000 0.00024 0.00024 -0.15928 D63 2.99036 0.00000 0.00000 0.00016 0.00016 2.99052 D64 0.15929 0.00000 0.00000 -0.00012 -0.00012 0.15917 D65 -2.98978 0.00000 0.00000 -0.00026 -0.00026 -2.99005 D66 -1.84020 0.00000 0.00000 0.00024 0.00024 -1.83996 D67 -2.22184 0.00000 0.00000 0.00029 0.00029 -2.22156 D68 0.09680 -0.00001 0.00000 -0.00028 -0.00028 0.09651 D69 2.79641 0.00000 0.00000 0.00064 0.00064 2.79706 D70 1.29210 0.00001 0.00000 0.00033 0.00033 1.29243 D71 0.91045 0.00001 0.00000 0.00038 0.00038 0.91083 D72 -3.05409 0.00000 0.00000 -0.00019 -0.00019 -3.05429 D73 -0.35448 0.00001 0.00000 0.00073 0.00073 -0.35375 D74 1.83588 -0.00001 0.00000 0.00034 0.00034 1.83622 D75 2.21438 0.00000 0.00000 0.00069 0.00069 2.21507 D76 -0.09613 -0.00001 0.00000 -0.00005 -0.00005 -0.09618 D77 -2.80159 -0.00002 0.00000 0.00015 0.00015 -2.80144 D78 -1.29730 -0.00001 0.00000 0.00050 0.00050 -1.29681 D79 -0.91880 0.00000 0.00000 0.00085 0.00085 -0.91796 D80 3.05387 0.00000 0.00000 0.00011 0.00011 3.05398 D81 0.34841 -0.00002 0.00000 0.00030 0.00030 0.34871 D82 0.00728 -0.00001 0.00000 -0.00048 -0.00048 0.00680 D83 0.03276 -0.00002 0.00000 -0.00072 -0.00072 0.03204 D84 1.82474 0.00000 0.00000 -0.00027 -0.00027 1.82447 D85 -1.78998 -0.00001 0.00000 -0.00059 -0.00059 -1.79058 D86 -0.01110 -0.00001 0.00000 -0.00073 -0.00073 -0.01183 D87 0.01438 -0.00003 0.00000 -0.00096 -0.00096 0.01342 D88 1.80636 -0.00001 0.00000 -0.00051 -0.00051 1.80585 D89 -1.80836 -0.00001 0.00000 -0.00084 -0.00084 -1.80920 D90 -1.81781 0.00000 0.00000 -0.00003 -0.00003 -1.81784 D91 -1.79233 -0.00001 0.00000 -0.00026 -0.00026 -1.79259 D92 -0.00035 0.00001 0.00000 0.00019 0.00019 -0.00016 D93 2.66811 0.00000 0.00000 -0.00014 -0.00014 2.66797 D94 1.80346 0.00000 0.00000 -0.00089 -0.00089 1.80258 D95 1.82894 -0.00002 0.00000 -0.00112 -0.00112 1.82782 D96 -2.66227 0.00001 0.00000 -0.00067 -0.00067 -2.66294 D97 0.00620 0.00000 0.00000 -0.00100 -0.00100 0.00520 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001902 0.001800 NO RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-3.248133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320984 1.365574 0.299252 2 6 0 -1.321313 -1.365590 0.293561 3 6 0 -0.953391 -0.703856 1.460975 4 6 0 -0.952222 0.699172 1.463376 5 1 0 -1.165732 2.440046 0.235919 6 1 0 -1.170162 -2.440533 0.227713 7 1 0 -0.454254 -1.245420 2.259980 8 1 0 -0.451697 1.237093 2.263984 9 6 0 -2.401638 0.781304 -0.587359 10 1 0 -2.322256 1.180579 -1.603968 11 1 0 -3.363917 1.142339 -0.200861 12 6 0 -2.400588 -0.776907 -0.592072 13 1 0 -3.363270 -1.141679 -0.210257 14 1 0 -2.318028 -1.169861 -1.610950 15 8 0 2.058950 0.004633 0.401302 16 6 0 1.503342 -1.139895 -0.182206 17 6 0 1.500433 1.143862 -0.191619 18 6 0 0.382069 -0.699837 -1.041778 19 8 0 1.930436 -2.239283 0.048296 20 6 0 0.380799 0.694178 -1.047314 21 8 0 1.925865 2.245634 0.030234 22 1 0 0.013953 -1.348813 -1.824938 23 1 0 0.007571 1.336614 -1.833370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731170 0.000000 3 C 2.401513 1.391443 0.000000 4 C 1.391137 2.401653 1.403030 0.000000 5 H 1.087476 3.809251 3.380824 2.140766 0.000000 6 H 3.809765 1.087513 2.141021 3.381139 4.880587 7 H 3.378308 2.152449 1.086664 2.159626 4.264467 8 H 2.152287 3.378278 2.159585 1.086673 2.463734 9 C 1.515013 2.559741 2.915269 2.512582 2.226359 10 H 2.158475 3.329486 3.849515 3.393722 2.511770 11 H 2.115070 3.272062 3.461325 2.963504 2.589755 12 C 2.559341 1.515166 2.512910 2.915723 3.543900 13 H 3.273659 2.115078 2.965168 3.464525 4.225754 14 H 3.327371 2.158451 3.393540 3.848401 4.215464 15 O 3.645069 3.649014 3.270942 3.267651 4.044399 16 C 3.806046 2.873320 2.987592 3.481365 4.484948 17 C 2.872369 3.807231 3.488035 2.992036 2.995216 18 C 2.994106 2.264479 2.836766 3.164389 3.726535 19 O 4.861039 3.375999 3.559446 4.352779 5.614052 20 C 2.271580 2.989611 3.166398 2.842628 2.662048 21 O 3.374745 4.863584 4.363099 3.567748 3.104525 22 H 3.696232 2.504247 3.485534 3.992586 4.471492 23 H 2.512762 3.686689 3.992453 3.492288 2.622244 6 7 8 9 10 6 H 0.000000 7 H 2.463925 0.000000 8 H 4.264683 2.482518 0.000000 9 C 3.544165 4.000907 3.484275 0.000000 10 H 4.218391 4.930010 4.296887 1.095087 0.000000 11 H 4.222938 4.497029 3.816472 1.098048 1.747922 12 C 2.225678 3.484525 4.001428 1.558219 2.204954 13 H 2.586225 3.817749 4.500853 2.182843 2.901555 14 H 2.512545 4.296913 4.928664 2.204943 2.350455 15 O 4.054150 3.366528 3.360341 4.634384 4.959730 16 C 3.001218 3.131707 3.931424 4.370815 4.694806 17 C 4.489522 3.942057 3.138389 3.938809 4.075417 18 C 2.655381 3.449449 3.921087 3.185796 3.341466 19 O 3.112299 3.400891 4.761200 5.319292 5.701826 20 C 3.722578 3.923971 3.457238 2.821543 2.802313 21 O 5.620012 4.777467 3.414614 4.610094 4.674557 22 H 2.609091 4.112963 4.860352 3.450228 3.450292 23 H 4.461160 4.861656 4.124214 2.768610 2.346287 11 12 13 14 15 11 H 0.000000 12 C 2.182786 0.000000 13 H 2.284037 1.097997 0.000000 14 H 2.903189 1.095145 1.747932 0.000000 15 O 5.573550 4.635200 5.575707 4.958481 0.000000 16 C 5.375793 3.942134 4.866693 4.079837 1.399688 17 C 4.864359 4.366656 5.373979 4.684919 1.400479 18 C 4.258305 2.819815 3.861892 2.799178 2.321786 19 O 6.287100 4.615884 5.412478 4.684678 2.275145 20 C 3.865259 3.179222 4.253127 3.328062 2.321670 21 O 5.408554 5.314247 6.285433 5.689439 2.275411 22 H 4.500385 2.770748 3.749097 2.348605 3.312095 23 H 3.750968 3.436135 4.487649 3.426412 3.313019 16 17 18 19 20 16 C 0.000000 17 C 2.283779 0.000000 18 C 1.479787 2.317917 0.000000 19 O 1.201746 3.418791 2.440409 0.000000 20 C 2.317830 1.479192 1.394027 3.493842 0.000000 21 O 3.418401 1.201712 3.494040 4.484956 2.440359 22 H 2.227217 3.330283 1.081674 2.823979 2.216549 23 H 3.331181 2.227361 2.216754 4.474943 1.081623 21 22 23 21 O 0.000000 22 H 4.474050 0.000000 23 H 2.824746 2.685447 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 6 0 -1.310137 1.364232 0.305585 2 6 0 -1.311371 -1.366896 0.290435 3 6 0 -0.934335 -0.709319 1.457290 4 6 0 -0.932705 0.693691 1.464543 5 1 0 -1.155035 2.438872 0.244791 6 1 0 -1.161066 -2.441647 0.219710 7 1 0 -0.429282 -1.253794 2.250578 8 1 0 -0.425911 1.228690 2.263163 9 6 0 -2.397715 0.783351 -0.574765 10 1 0 -2.325973 1.186125 -1.590561 11 1 0 -3.356900 1.143323 -0.179679 12 6 0 -2.397193 -0.774834 -0.584883 13 1 0 -3.357046 -1.140649 -0.196993 14 1 0 -2.322540 -1.164278 -1.605718 15 8 0 2.070049 0.001968 0.377100 16 6 0 1.509639 -1.140369 -0.206109 17 6 0 1.507379 1.143408 -0.207588 18 6 0 0.381972 -0.697010 -1.055561 19 8 0 1.938135 -2.240673 0.017314 20 6 0 0.381101 0.697017 -1.056258 21 8 0 1.934840 2.244281 0.014825 22 1 0 0.007681 -1.343160 -1.838131 23 1 0 0.002083 1.342281 -1.837211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240643 0.8478277 0.6467280 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 813.3809545159 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=274985742. SCF Done: E(RB3LYP) = -612.683395347 A.U. after 8 cycles Convg = 0.4669D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044923 -0.000035205 -0.000052249 2 6 0.000046399 0.000011688 0.000038546 3 6 -0.000069620 0.000002316 0.000022424 4 6 -0.000019004 -0.000015933 0.000005861 5 1 -0.000035381 0.000003816 -0.000042364 6 1 0.000021987 0.000010669 0.000009030 7 1 -0.000008612 -0.000002142 0.000000355 8 1 0.000001456 -0.000001290 -0.000005376 9 6 -0.000025619 0.000010936 0.000029643 10 1 0.000012382 -0.000004173 -0.000008393 11 1 0.000004571 0.000006482 -0.000008986 12 6 0.000001336 -0.000011690 -0.000000044 13 1 -0.000000829 0.000001336 -0.000015963 14 1 0.000012093 0.000003318 -0.000005414 15 8 -0.000020631 0.000027744 0.000013642 16 6 -0.000015650 -0.000013612 0.000029498 17 6 0.000027840 -0.000067174 0.000013333 18 6 -0.000054255 0.000020126 -0.000079026 19 8 0.000007282 0.000011637 -0.000009586 20 6 0.000011045 -0.000009374 0.000070374 21 8 0.000008100 0.000011597 -0.000003842 22 1 0.000025561 -0.000007458 -0.000028365 23 1 0.000024628 0.000046384 0.000026902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079026 RMS 0.000027089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033258 RMS 0.000009636 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01111 0.00274 0.00538 0.00900 0.01336 Eigenvalues --- 0.01473 0.01744 0.01861 0.02039 0.02274 Eigenvalues --- 0.02378 0.02639 0.02734 0.02904 0.03348 Eigenvalues --- 0.03562 0.04408 0.04640 0.04708 0.05834 Eigenvalues --- 0.06348 0.06870 0.07861 0.07887 0.08679 Eigenvalues --- 0.09066 0.10169 0.10370 0.11274 0.11572 Eigenvalues --- 0.11974 0.13308 0.13721 0.14979 0.15566 Eigenvalues --- 0.15911 0.19431 0.21345 0.24262 0.24995 Eigenvalues --- 0.25000 0.27797 0.28514 0.29602 0.29762 Eigenvalues --- 0.30821 0.31381 0.31957 0.32837 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34401 0.35202 Eigenvalues --- 0.35204 0.36720 0.38357 0.42796 0.44362 Eigenvalues --- 0.46798 1.04279 1.04301 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 -0.41009 -0.38999 -0.29839 -0.23300 -0.19630 R10 D93 D81 D96 D73 1 -0.18236 -0.16866 0.16660 0.15479 -0.15229 RFO step: Lambda0=1.840996212D-08 Lambda=-8.63196642D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088107 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62887 0.00001 0.00000 -0.00002 -0.00002 2.62885 R2 2.05503 0.00000 0.00000 -0.00002 -0.00002 2.05502 R3 2.86296 -0.00002 0.00000 0.00002 0.00002 2.86298 R4 4.29266 0.00000 0.00000 -0.00320 -0.00320 4.28946 R5 4.74843 -0.00001 0.00000 -0.00383 -0.00383 4.74460 R6 2.62945 -0.00001 0.00000 -0.00039 -0.00039 2.62905 R7 2.05510 -0.00001 0.00000 -0.00006 -0.00006 2.05504 R8 2.86325 0.00000 0.00000 -0.00021 -0.00021 2.86303 R9 4.27925 0.00000 0.00000 0.00487 0.00487 4.28412 R10 4.73234 0.00002 0.00000 0.00365 0.00365 4.73599 R11 2.65134 -0.00001 0.00000 0.00013 0.00013 2.65147 R12 2.05350 0.00000 0.00000 0.00001 0.00001 2.05350 R13 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R14 5.03054 0.00000 0.00000 -0.00397 -0.00397 5.02657 R15 5.01794 0.00000 0.00000 0.00283 0.00283 5.02077 R16 2.06941 0.00000 0.00000 0.00001 0.00001 2.06943 R17 2.07501 0.00000 0.00000 -0.00003 -0.00003 2.07498 R18 2.94461 0.00000 0.00000 0.00010 0.00010 2.94470 R19 2.07491 0.00000 0.00000 0.00001 0.00001 2.07493 R20 2.06952 0.00000 0.00000 -0.00002 -0.00002 2.06950 R21 2.64503 -0.00001 0.00000 0.00015 0.00015 2.64517 R22 2.64652 -0.00003 0.00000 -0.00040 -0.00041 2.64612 R23 2.79639 0.00000 0.00000 -0.00023 -0.00023 2.79616 R24 2.27097 -0.00001 0.00000 -0.00001 -0.00001 2.27096 R25 2.79527 0.00000 0.00000 0.00022 0.00022 2.79548 R26 2.27091 0.00001 0.00000 0.00001 0.00001 2.27092 R27 2.63433 -0.00001 0.00000 -0.00038 -0.00038 2.63395 R28 2.04407 0.00000 0.00000 -0.00004 -0.00004 2.04403 R29 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A1 2.07624 0.00002 0.00000 0.00020 0.00020 2.07644 A2 2.08755 -0.00001 0.00000 -0.00040 -0.00040 2.08714 A3 1.72732 0.00001 0.00000 0.00092 0.00092 1.72823 A4 2.17068 0.00001 0.00000 0.00125 0.00125 2.17192 A5 2.03621 -0.00002 0.00000 -0.00029 -0.00028 2.03592 A6 1.45703 -0.00002 0.00000 -0.00135 -0.00135 1.45568 A7 1.64434 0.00001 0.00000 0.00079 0.00079 1.64513 A8 1.44648 0.00002 0.00000 0.00110 0.00110 1.44758 A9 2.07616 0.00000 0.00000 0.00050 0.00050 2.07666 A10 2.08746 -0.00001 0.00000 0.00009 0.00009 2.08754 A11 1.72747 0.00002 0.00000 -0.00001 -0.00001 1.72746 A12 2.17194 0.00002 0.00000 -0.00035 -0.00035 2.17159 A13 2.03493 0.00000 0.00000 0.00021 0.00021 2.03514 A14 1.45181 0.00000 0.00000 -0.00045 -0.00045 1.45135 A15 1.64778 -0.00001 0.00000 -0.00095 -0.00095 1.64683 A16 1.45325 -0.00001 0.00000 -0.00097 -0.00097 1.45228 A17 2.06830 -0.00001 0.00000 0.00002 0.00002 2.06832 A18 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595 A19 2.09062 0.00000 0.00000 -0.00006 -0.00006 2.09056 A20 2.06847 0.00001 0.00000 -0.00007 -0.00007 2.06840 A21 2.09612 -0.00001 0.00000 -0.00003 -0.00003 2.09609 A22 2.09054 0.00000 0.00000 -0.00006 -0.00006 2.09049 A23 1.92939 0.00000 0.00000 -0.00001 -0.00001 1.92938 A24 1.86744 0.00000 0.00000 -0.00008 -0.00008 1.86735 A25 1.96811 0.00000 0.00000 -0.00002 -0.00002 1.96809 A26 1.84461 0.00000 0.00000 0.00013 0.00013 1.84474 A27 1.94094 0.00000 0.00000 -0.00007 -0.00007 1.94086 A28 1.90758 0.00001 0.00000 0.00007 0.00007 1.90765 A29 1.96843 0.00000 0.00000 -0.00006 -0.00006 1.96837 A30 1.86732 0.00000 0.00000 0.00012 0.00012 1.86744 A31 1.92911 0.00000 0.00000 -0.00006 -0.00006 1.92905 A32 1.90771 0.00000 0.00000 -0.00001 -0.00001 1.90769 A33 1.94086 0.00000 0.00000 0.00001 0.00001 1.94087 A34 1.84462 0.00000 0.00000 0.00002 0.00002 1.84464 A35 1.90748 -0.00001 0.00000 -0.00018 -0.00018 1.90730 A36 1.87525 0.00000 0.00000 0.00006 0.00006 1.87531 A37 2.12588 0.00000 0.00000 -0.00013 -0.00013 2.12576 A38 2.28202 0.00000 0.00000 0.00007 0.00007 2.28208 A39 1.87495 0.00002 0.00000 0.00011 0.00011 1.87506 A40 2.12523 0.00000 0.00000 0.00013 0.00013 2.12536 A41 2.28298 -0.00002 0.00000 -0.00024 -0.00024 2.28274 A42 1.71127 -0.00001 0.00000 -0.00085 -0.00085 1.71042 A43 1.87093 0.00000 0.00000 -0.00082 -0.00082 1.87011 A44 1.54108 -0.00001 0.00000 -0.00096 -0.00096 1.54012 A45 2.28749 0.00000 0.00000 -0.00104 -0.00104 2.28645 A46 1.32214 0.00001 0.00000 -0.00009 -0.00008 1.32206 A47 1.87588 0.00000 0.00000 0.00008 0.00008 1.87596 A48 2.09442 -0.00001 0.00000 -0.00004 -0.00004 2.09438 A49 2.21028 0.00001 0.00000 0.00091 0.00091 2.21120 A50 1.70549 0.00001 0.00000 0.00020 0.00020 1.70569 A51 1.86909 0.00000 0.00000 0.00076 0.00076 1.86985 A52 1.53229 0.00002 0.00000 0.00047 0.00047 1.53275 A53 2.28425 0.00000 0.00000 0.00118 0.00118 2.28542 A54 1.32876 -0.00002 0.00000 -0.00124 -0.00124 1.32752 A55 1.87656 -0.00001 0.00000 -0.00012 -0.00012 1.87643 A56 2.09558 -0.00002 0.00000 -0.00034 -0.00034 2.09524 A57 2.21074 0.00003 0.00000 0.00026 0.00026 2.21100 D1 -2.96534 -0.00001 0.00000 -0.00032 -0.00032 -2.96567 D2 -0.07650 -0.00001 0.00000 -0.00100 -0.00100 -0.07750 D3 0.61700 0.00001 0.00000 0.00098 0.00098 0.61798 D4 -2.77734 0.00001 0.00000 0.00030 0.00030 -2.77704 D5 -1.12994 0.00000 0.00000 -0.00040 -0.00040 -1.13035 D6 1.75890 0.00000 0.00000 -0.00108 -0.00108 1.75782 D7 -1.17139 -0.00001 0.00000 -0.00116 -0.00116 -1.17255 D8 1.71745 -0.00001 0.00000 -0.00184 -0.00184 1.71561 D9 -2.77113 -0.00001 0.00000 -0.00077 -0.00077 -2.77190 D10 1.51164 -0.00001 0.00000 -0.00088 -0.00088 1.51076 D11 -0.58622 -0.00001 0.00000 -0.00090 -0.00090 -0.58711 D12 0.80138 0.00000 0.00000 0.00038 0.00038 0.80176 D13 -1.19903 0.00000 0.00000 0.00028 0.00027 -1.19876 D14 2.98629 0.00000 0.00000 0.00026 0.00026 2.98655 D15 -0.97683 0.00000 0.00000 0.00069 0.00069 -0.97614 D16 -2.97725 0.00000 0.00000 0.00059 0.00059 -2.97666 D17 1.20808 0.00000 0.00000 0.00057 0.00057 1.20865 D18 -0.57746 0.00001 0.00000 0.00126 0.00126 -0.57620 D19 -2.57788 0.00001 0.00000 0.00116 0.00116 -2.57672 D20 1.60745 0.00001 0.00000 0.00114 0.00114 1.60859 D21 -0.96167 0.00001 0.00000 0.00091 0.00091 -0.96076 D22 0.97682 0.00000 0.00000 0.00106 0.00106 0.97788 D23 -3.07133 0.00001 0.00000 0.00098 0.00098 -3.07035 D24 -1.13283 0.00001 0.00000 0.00112 0.00112 -1.13171 D25 2.96811 -0.00001 0.00000 -0.00185 -0.00185 2.96626 D26 0.08043 0.00000 0.00000 -0.00170 -0.00170 0.07873 D27 -0.61818 -0.00001 0.00000 0.00019 0.00019 -0.61798 D28 2.77732 0.00000 0.00000 0.00035 0.00035 2.77767 D29 1.13289 -0.00001 0.00000 -0.00091 -0.00091 1.13198 D30 -1.75480 0.00000 0.00000 -0.00076 -0.00076 -1.75555 D31 1.18068 -0.00001 0.00000 -0.00137 -0.00137 1.17931 D32 -1.70701 0.00000 0.00000 -0.00122 -0.00122 -1.70823 D33 0.58300 0.00001 0.00000 -0.00017 -0.00017 0.58283 D34 -1.51513 0.00001 0.00000 -0.00019 -0.00019 -1.51532 D35 2.76784 0.00001 0.00000 -0.00025 -0.00025 2.76758 D36 -2.99307 0.00000 0.00000 0.00190 0.00190 -2.99117 D37 1.19198 0.00000 0.00000 0.00187 0.00187 1.19386 D38 -0.80824 0.00000 0.00000 0.00181 0.00181 -0.80642 D39 -1.21351 0.00000 0.00000 0.00039 0.00039 -1.21312 D40 2.97154 -0.00001 0.00000 0.00037 0.00037 2.97191 D41 0.97132 -0.00001 0.00000 0.00031 0.00031 0.97163 D42 -1.61628 0.00000 0.00000 0.00081 0.00081 -1.61546 D43 2.56877 -0.00001 0.00000 0.00079 0.00079 2.56956 D44 0.56855 -0.00001 0.00000 0.00073 0.00073 0.56928 D45 0.95097 0.00001 0.00000 0.00096 0.00096 0.95193 D46 -0.98951 0.00001 0.00000 0.00142 0.00142 -0.98809 D47 3.06134 0.00000 0.00000 0.00083 0.00083 3.06217 D48 1.12086 0.00001 0.00000 0.00129 0.00129 1.12215 D49 0.00177 0.00000 0.00000 -0.00067 -0.00067 0.00110 D50 -2.88790 0.00001 0.00000 0.00000 0.00000 -2.88790 D51 2.89025 -0.00001 0.00000 -0.00081 -0.00081 2.88944 D52 0.00058 0.00000 0.00000 -0.00014 -0.00014 0.00044 D53 0.00241 0.00001 0.00000 0.00055 0.00055 0.00296 D54 2.07719 0.00001 0.00000 0.00065 0.00065 2.07784 D55 -2.17603 0.00001 0.00000 0.00068 0.00068 -2.17535 D56 2.18103 0.00000 0.00000 0.00046 0.00046 2.18149 D57 -2.02738 0.00000 0.00000 0.00056 0.00056 -2.02681 D58 0.00259 0.00000 0.00000 0.00059 0.00059 0.00318 D59 -2.07223 0.00000 0.00000 0.00062 0.00062 -2.07161 D60 0.00255 0.00000 0.00000 0.00072 0.00072 0.00327 D61 2.03252 0.00000 0.00000 0.00075 0.00075 2.03327 D62 -0.15928 0.00000 0.00000 -0.00013 -0.00013 -0.15941 D63 2.99052 -0.00001 0.00000 -0.00044 -0.00044 2.99008 D64 0.15917 0.00001 0.00000 0.00040 0.00040 0.15957 D65 -2.99005 0.00000 0.00000 0.00036 0.00035 -2.98969 D66 -1.83996 0.00000 0.00000 0.00099 0.00099 -1.83897 D67 -2.22156 0.00000 0.00000 0.00128 0.00128 -2.22028 D68 0.09651 0.00000 0.00000 -0.00021 -0.00021 0.09631 D69 2.79706 -0.00001 0.00000 0.00196 0.00196 2.79902 D70 1.29243 0.00001 0.00000 0.00134 0.00134 1.29376 D71 0.91083 0.00001 0.00000 0.00163 0.00163 0.91245 D72 -3.05429 0.00001 0.00000 0.00014 0.00014 -3.05415 D73 -0.35375 0.00000 0.00000 0.00231 0.00231 -0.35144 D74 1.83622 -0.00001 0.00000 0.00032 0.00032 1.83654 D75 2.21507 0.00000 0.00000 0.00087 0.00087 2.21594 D76 -0.09618 -0.00001 0.00000 -0.00055 -0.00055 -0.09672 D77 -2.80144 -0.00001 0.00000 -0.00022 -0.00022 -2.80166 D78 -1.29681 -0.00001 0.00000 0.00036 0.00036 -1.29644 D79 -0.91796 0.00000 0.00000 0.00092 0.00092 -0.91704 D80 3.05398 -0.00001 0.00000 -0.00050 -0.00050 3.05348 D81 0.34871 -0.00001 0.00000 -0.00017 -0.00017 0.34854 D82 0.00680 -0.00001 0.00000 -0.00129 -0.00129 0.00551 D83 0.03204 -0.00002 0.00000 -0.00197 -0.00197 0.03008 D84 1.82447 0.00000 0.00000 -0.00081 -0.00081 1.82366 D85 -1.79058 -0.00002 0.00000 -0.00137 -0.00137 -1.79195 D86 -0.01183 -0.00002 0.00000 -0.00189 -0.00189 -0.01371 D87 0.01342 -0.00003 0.00000 -0.00256 -0.00256 0.01086 D88 1.80585 -0.00001 0.00000 -0.00140 -0.00140 1.80444 D89 -1.80920 -0.00002 0.00000 -0.00197 -0.00197 -1.81117 D90 -1.81784 0.00000 0.00000 -0.00004 -0.00004 -1.81788 D91 -1.79259 -0.00001 0.00000 -0.00072 -0.00072 -1.79331 D92 -0.00016 0.00001 0.00000 0.00044 0.00044 0.00028 D93 2.66797 -0.00001 0.00000 -0.00012 -0.00012 2.66785 D94 1.80258 0.00001 0.00000 -0.00206 -0.00206 1.80051 D95 1.82782 -0.00001 0.00000 -0.00273 -0.00273 1.82508 D96 -2.66294 0.00002 0.00000 -0.00158 -0.00158 -2.66452 D97 0.00520 0.00000 0.00000 -0.00214 -0.00214 0.00306 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004757 0.001800 NO RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-4.222105D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320199 1.365209 0.298296 2 6 0 -1.322044 -1.365865 0.294772 3 6 0 -0.954051 -0.703588 1.461607 4 6 0 -0.952469 0.699510 1.463136 5 1 0 -1.164969 2.439633 0.234259 6 1 0 -1.169800 -2.440593 0.228463 7 1 0 -0.454986 -1.244747 2.260936 8 1 0 -0.451811 1.237727 2.263459 9 6 0 -2.401331 0.780810 -0.587662 10 1 0 -2.322013 1.179378 -1.604560 11 1 0 -3.363304 1.142478 -0.201044 12 6 0 -2.400829 -0.777455 -0.591446 13 1 0 -3.363788 -1.141647 -0.209756 14 1 0 -2.318019 -1.171048 -1.610046 15 8 0 2.058693 0.004082 0.401509 16 6 0 1.503346 -1.139892 -0.183519 17 6 0 1.500405 1.143613 -0.190542 18 6 0 0.382459 -0.699070 -1.042990 19 8 0 1.930720 -2.239417 0.045779 20 6 0 0.380786 0.694749 -1.046884 21 8 0 1.925707 2.245267 0.032168 22 1 0 0.013565 -1.348008 -1.825785 23 1 0 0.007898 1.338229 -1.832249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731076 0.000000 3 C 2.401515 1.391235 0.000000 4 C 1.391126 2.401548 1.403099 0.000000 5 H 1.087467 3.809219 3.380933 2.140870 0.000000 6 H 3.809412 1.087481 2.141117 3.381109 4.880232 7 H 3.378227 2.152268 1.086667 2.159655 4.264523 8 H 2.152257 3.378124 2.159610 1.086670 2.463904 9 C 1.515021 2.559641 2.915057 2.512286 2.226171 10 H 2.158478 3.329513 3.849449 3.393624 2.511623 11 H 2.115001 3.271752 3.460761 2.962742 2.589358 12 C 2.559377 1.515053 2.512697 2.915558 3.543839 13 H 3.273943 2.115075 2.965162 3.464519 4.225816 14 H 3.327163 2.158298 3.393225 3.848137 4.215211 15 O 3.644205 3.649319 3.271274 3.267685 4.043746 16 C 3.805270 2.874484 2.989248 3.482226 4.484132 17 C 2.871215 3.807785 3.487994 2.991399 2.994051 18 C 2.993216 2.267058 2.838888 3.165237 3.725233 19 O 4.860614 3.377212 3.561635 4.354189 5.613584 20 C 2.269885 2.990953 3.166964 2.842145 2.659945 21 O 3.373608 4.863859 4.362573 3.566641 3.103369 22 H 3.694887 2.506178 3.486904 3.992812 4.469782 23 H 2.510736 3.688507 3.992975 3.491393 2.619000 6 7 8 9 10 6 H 0.000000 7 H 2.464133 0.000000 8 H 4.264593 2.482478 0.000000 9 C 3.544032 4.000706 3.484004 0.000000 10 H 4.218027 4.929932 4.296816 1.095094 0.000000 11 H 4.223071 4.496499 3.815709 1.098030 1.748000 12 C 2.225692 3.484357 4.001264 1.558270 2.204951 13 H 2.587060 3.817863 4.500869 2.182883 2.901367 14 H 2.512023 4.296605 4.928384 2.204986 2.350436 15 O 4.053338 3.366842 3.360263 4.633959 4.959457 16 C 3.001211 3.133914 3.932354 4.370233 4.693798 17 C 4.489108 3.941772 3.137216 3.938639 4.075734 18 C 2.656878 3.451812 3.921708 3.185414 3.340374 19 O 3.112406 3.404097 4.762887 5.318805 5.700659 20 C 3.723062 3.924517 3.456358 2.821076 2.801962 21 O 5.619429 4.776537 3.412681 4.609998 4.675267 22 H 2.610369 4.114789 4.860505 3.449136 3.448411 23 H 4.462398 4.862117 4.122651 2.768411 2.346394 11 12 13 14 15 11 H 0.000000 12 C 2.182869 0.000000 13 H 2.284142 1.098004 0.000000 14 H 2.903500 1.095134 1.747944 0.000000 15 O 5.572887 4.635094 5.575808 4.958113 0.000000 16 C 5.375296 3.942125 4.867206 4.079066 1.399765 17 C 4.863721 4.367019 5.374306 4.685403 1.400265 18 C 4.258042 2.820768 3.863227 2.799446 2.321800 19 O 6.286877 4.615810 5.413152 4.683476 2.275128 20 C 3.864469 3.179967 4.253818 3.328948 2.321688 21 O 5.407788 5.314571 6.285577 5.690104 2.275304 22 H 4.499505 2.770996 3.749753 2.348220 3.312330 23 H 3.750220 3.437685 4.488935 3.428664 3.312911 16 17 18 19 20 16 C 0.000000 17 C 2.283517 0.000000 18 C 1.479663 2.317747 0.000000 19 O 1.201741 3.418466 2.440327 0.000000 20 C 2.317638 1.479306 1.393825 3.493642 0.000000 21 O 3.418217 1.201716 3.493809 4.484707 2.440336 22 H 2.227061 3.330599 1.081652 2.823623 2.216843 23 H 3.331029 2.227252 2.216712 4.474794 1.081623 21 22 23 21 O 0.000000 22 H 4.474360 0.000000 23 H 2.824315 2.686251 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 6 0 -1.309137 1.364405 0.303415 2 6 0 -1.312350 -1.366648 0.292478 3 6 0 -0.935329 -0.707724 1.458328 4 6 0 -0.933045 0.695363 1.463661 5 1 0 -1.153862 2.438926 0.241142 6 1 0 -1.161134 -2.441263 0.222111 7 1 0 -0.430574 -1.251293 2.252433 8 1 0 -0.426161 1.231163 2.261683 9 6 0 -2.397142 0.782930 -0.576029 10 1 0 -2.325224 1.184227 -1.592404 11 1 0 -3.356023 1.143997 -0.181255 12 6 0 -2.397434 -0.775320 -0.584054 13 1 0 -3.357695 -1.140096 -0.196175 14 1 0 -2.322426 -1.166176 -1.604311 15 8 0 2.069762 0.001410 0.377686 16 6 0 1.509500 -1.140704 -0.206286 17 6 0 1.507628 1.142812 -0.207078 18 6 0 0.382443 -0.697016 -1.056160 19 8 0 1.938034 -2.241051 0.016822 20 6 0 0.381425 0.696809 -1.056251 21 8 0 1.935123 2.243655 0.015445 22 1 0 0.007394 -1.343646 -1.837939 23 1 0 0.003000 1.342601 -1.837055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240560 0.8477730 0.6467455 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 813.3800351477 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=274985742. SCF Done: E(RB3LYP) = -612.683395908 A.U. after 8 cycles Convg = 0.7250D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069071 0.000009357 -0.000014351 2 6 0.000013502 -0.000026460 -0.000005276 3 6 0.000008231 -0.000017158 0.000026359 4 6 0.000029431 0.000017507 0.000005705 5 1 -0.000023313 0.000010994 -0.000012055 6 1 -0.000011867 -0.000011237 0.000052226 7 1 -0.000002027 0.000003821 0.000002862 8 1 -0.000001252 -0.000004299 0.000002352 9 6 -0.000008442 -0.000011287 -0.000000318 10 1 0.000002487 -0.000004251 -0.000011058 11 1 -0.000000087 0.000000539 -0.000016476 12 6 0.000002195 0.000013457 -0.000039577 13 1 0.000001773 -0.000001070 -0.000014958 14 1 -0.000001793 0.000005119 -0.000010425 15 8 -0.000010776 0.000031532 0.000001871 16 6 -0.000033752 -0.000056942 0.000024313 17 6 0.000047899 -0.000015741 0.000025231 18 6 -0.000004267 -0.000057341 -0.000019789 19 8 0.000008475 -0.000014417 0.000002676 20 6 0.000022217 0.000057139 0.000041117 21 8 -0.000000275 0.000019172 -0.000001350 22 1 0.000007887 0.000023994 -0.000040494 23 1 0.000022824 0.000027572 0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069071 RMS 0.000023300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064980 RMS 0.000011598 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01188 0.00225 0.00530 0.00769 0.01312 Eigenvalues --- 0.01489 0.01749 0.01860 0.02019 0.02206 Eigenvalues --- 0.02393 0.02618 0.02704 0.02880 0.03331 Eigenvalues --- 0.03630 0.04398 0.04579 0.04683 0.05822 Eigenvalues --- 0.06315 0.06861 0.07861 0.07886 0.08678 Eigenvalues --- 0.09066 0.10153 0.10352 0.11272 0.11502 Eigenvalues --- 0.11980 0.13301 0.13702 0.14976 0.15564 Eigenvalues --- 0.15910 0.19407 0.21329 0.24262 0.24991 Eigenvalues --- 0.24999 0.27795 0.28517 0.29604 0.29760 Eigenvalues --- 0.30821 0.31387 0.31957 0.32837 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34403 0.35202 Eigenvalues --- 0.35204 0.36716 0.38353 0.42793 0.44350 Eigenvalues --- 0.46783 1.04277 1.04300 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 -0.39918 -0.39670 -0.27902 -0.24486 -0.18666 R10 D93 D96 D81 D73 1 -0.17362 -0.16925 0.16810 0.15479 -0.15398 RFO step: Lambda0=1.518001410D-10 Lambda=-3.87938129D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063526 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62885 0.00003 0.00000 0.00008 0.00008 2.62893 R2 2.05502 0.00000 0.00000 0.00001 0.00001 2.05502 R3 2.86298 0.00002 0.00000 0.00009 0.00009 2.86307 R4 4.28946 0.00001 0.00000 -0.00088 -0.00088 4.28858 R5 4.74460 0.00000 0.00000 -0.00120 -0.00120 4.74341 R6 2.62905 0.00003 0.00000 0.00004 0.00004 2.62909 R7 2.05504 0.00000 0.00000 0.00001 0.00001 2.05505 R8 2.86303 0.00004 0.00000 0.00007 0.00007 2.86310 R9 4.28412 -0.00001 0.00000 0.00124 0.00124 4.28536 R10 4.73599 0.00002 0.00000 0.00148 0.00149 4.73748 R11 2.65147 0.00002 0.00000 0.00008 0.00008 2.65156 R12 2.05350 0.00000 0.00000 0.00001 0.00001 2.05352 R13 2.05351 0.00000 0.00000 0.00001 0.00001 2.05352 R14 5.02657 0.00001 0.00000 -0.00114 -0.00114 5.02543 R15 5.02077 0.00001 0.00000 0.00108 0.00108 5.02186 R16 2.06943 0.00000 0.00000 0.00001 0.00001 2.06944 R17 2.07498 0.00000 0.00000 -0.00002 -0.00002 2.07496 R18 2.94470 0.00000 0.00000 -0.00002 -0.00002 2.94468 R19 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R20 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R21 2.64517 0.00004 0.00000 0.00016 0.00016 2.64534 R22 2.64612 0.00001 0.00000 -0.00012 -0.00012 2.64599 R23 2.79616 0.00000 0.00000 -0.00007 -0.00007 2.79609 R24 2.27096 0.00002 0.00000 0.00002 0.00002 2.27098 R25 2.79548 0.00002 0.00000 0.00014 0.00014 2.79563 R26 2.27092 0.00002 0.00000 0.00003 0.00003 2.27094 R27 2.63395 0.00006 0.00000 0.00019 0.00019 2.63413 R28 2.04403 0.00001 0.00000 0.00006 0.00006 2.04409 R29 2.04397 0.00001 0.00000 0.00006 0.00006 2.04403 A1 2.07644 0.00000 0.00000 0.00003 0.00003 2.07647 A2 2.08714 0.00000 0.00000 -0.00002 -0.00002 2.08713 A3 1.72823 -0.00001 0.00000 0.00001 0.00001 1.72825 A4 2.17192 -0.00001 0.00000 0.00010 0.00010 2.17202 A5 2.03592 0.00000 0.00000 -0.00008 -0.00008 2.03585 A6 1.45568 -0.00001 0.00000 -0.00069 -0.00069 1.45499 A7 1.64513 0.00000 0.00000 0.00034 0.00034 1.64547 A8 1.44758 0.00001 0.00000 0.00071 0.00071 1.44830 A9 2.07666 -0.00001 0.00000 0.00005 0.00005 2.07671 A10 2.08754 0.00000 0.00000 0.00008 0.00008 2.08762 A11 1.72746 0.00000 0.00000 0.00005 0.00005 1.72751 A12 2.17159 0.00000 0.00000 -0.00005 -0.00005 2.17155 A13 2.03514 0.00001 0.00000 0.00003 0.00003 2.03517 A14 1.45135 0.00002 0.00000 0.00034 0.00034 1.45170 A15 1.64683 0.00000 0.00000 -0.00038 -0.00038 1.64644 A16 1.45228 -0.00001 0.00000 -0.00065 -0.00065 1.45164 A17 2.06832 -0.00001 0.00000 0.00001 0.00001 2.06833 A18 2.09595 0.00001 0.00000 0.00005 0.00005 2.09600 A19 2.09056 0.00000 0.00000 -0.00005 -0.00005 2.09052 A20 2.06840 0.00001 0.00000 -0.00005 -0.00005 2.06835 A21 2.09609 0.00000 0.00000 0.00004 0.00004 2.09613 A22 2.09049 -0.00001 0.00000 -0.00004 -0.00004 2.09045 A23 1.92938 0.00000 0.00000 0.00008 0.00008 1.92946 A24 1.86735 0.00000 0.00000 -0.00003 -0.00003 1.86733 A25 1.96809 0.00000 0.00000 0.00005 0.00005 1.96814 A26 1.84474 0.00000 0.00000 -0.00001 -0.00001 1.84474 A27 1.94086 0.00000 0.00000 -0.00006 -0.00006 1.94081 A28 1.90765 0.00000 0.00000 -0.00005 -0.00005 1.90760 A29 1.96837 0.00001 0.00000 -0.00004 -0.00004 1.96833 A30 1.86744 0.00000 0.00000 0.00005 0.00005 1.86749 A31 1.92905 0.00000 0.00000 0.00011 0.00011 1.92916 A32 1.90769 -0.00001 0.00000 -0.00005 -0.00005 1.90764 A33 1.94087 0.00000 0.00000 -0.00002 -0.00002 1.94085 A34 1.84464 0.00000 0.00000 -0.00004 -0.00004 1.84460 A35 1.90730 0.00003 0.00000 0.00009 0.00009 1.90739 A36 1.87531 -0.00002 0.00000 -0.00008 -0.00008 1.87523 A37 2.12576 0.00002 0.00000 0.00004 0.00004 2.12579 A38 2.28208 0.00001 0.00000 0.00005 0.00005 2.28213 A39 1.87506 -0.00001 0.00000 -0.00001 -0.00001 1.87504 A40 2.12536 0.00002 0.00000 0.00016 0.00016 2.12552 A41 2.28274 -0.00001 0.00000 -0.00014 -0.00014 2.28259 A42 1.71042 -0.00001 0.00000 -0.00052 -0.00052 1.70990 A43 1.87011 0.00000 0.00000 -0.00023 -0.00023 1.86988 A44 1.54012 -0.00002 0.00000 -0.00075 -0.00075 1.53937 A45 2.28645 0.00000 0.00000 -0.00034 -0.00034 2.28611 A46 1.32206 0.00002 0.00000 0.00051 0.00051 1.32257 A47 1.87596 0.00001 0.00000 0.00006 0.00006 1.87603 A48 2.09438 0.00001 0.00000 0.00001 0.00001 2.09438 A49 2.21120 -0.00002 0.00000 0.00017 0.00017 2.21136 A50 1.70569 0.00002 0.00000 0.00040 0.00040 1.70609 A51 1.86985 -0.00001 0.00000 0.00018 0.00018 1.87003 A52 1.53275 0.00002 0.00000 0.00069 0.00069 1.53344 A53 2.28542 -0.00001 0.00000 0.00032 0.00032 2.28574 A54 1.32752 -0.00001 0.00000 -0.00070 -0.00070 1.32683 A55 1.87643 -0.00001 0.00000 -0.00008 -0.00008 1.87636 A56 2.09524 -0.00001 0.00000 -0.00023 -0.00023 2.09501 A57 2.21100 0.00001 0.00000 0.00015 0.00015 2.21116 D1 -2.96567 0.00000 0.00000 -0.00003 -0.00003 -2.96570 D2 -0.07750 0.00000 0.00000 -0.00025 -0.00025 -0.07775 D3 0.61798 -0.00001 0.00000 0.00016 0.00016 0.61814 D4 -2.77704 0.00000 0.00000 -0.00006 -0.00006 -2.77710 D5 -1.13035 -0.00001 0.00000 -0.00024 -0.00024 -1.13059 D6 1.75782 0.00000 0.00000 -0.00046 -0.00046 1.75736 D7 -1.17255 -0.00002 0.00000 -0.00091 -0.00091 -1.17346 D8 1.71561 -0.00001 0.00000 -0.00113 -0.00113 1.71448 D9 -2.77190 0.00001 0.00000 -0.00003 -0.00003 -2.77193 D10 1.51076 0.00001 0.00000 -0.00005 -0.00005 1.51071 D11 -0.58711 0.00001 0.00000 0.00000 0.00000 -0.58712 D12 0.80176 0.00000 0.00000 0.00012 0.00012 0.80189 D13 -1.19876 0.00000 0.00000 0.00010 0.00010 -1.19866 D14 2.98655 0.00000 0.00000 0.00015 0.00015 2.98670 D15 -0.97614 0.00000 0.00000 0.00018 0.00018 -0.97596 D16 -2.97666 0.00000 0.00000 0.00016 0.00016 -2.97650 D17 1.20865 0.00000 0.00000 0.00021 0.00021 1.20886 D18 -0.57620 0.00000 0.00000 0.00051 0.00051 -0.57569 D19 -2.57672 0.00000 0.00000 0.00049 0.00049 -2.57623 D20 1.60859 0.00000 0.00000 0.00054 0.00054 1.60913 D21 -0.96076 0.00002 0.00000 0.00101 0.00101 -0.95975 D22 0.97788 0.00001 0.00000 0.00113 0.00113 0.97900 D23 -3.07035 0.00002 0.00000 0.00095 0.00095 -3.06940 D24 -1.13171 0.00001 0.00000 0.00107 0.00107 -1.13064 D25 2.96626 0.00001 0.00000 -0.00019 -0.00019 2.96607 D26 0.07873 0.00001 0.00000 -0.00027 -0.00027 0.07845 D27 -0.61798 0.00001 0.00000 0.00021 0.00021 -0.61777 D28 2.77767 0.00001 0.00000 0.00013 0.00013 2.77779 D29 1.13198 0.00001 0.00000 -0.00020 -0.00020 1.13178 D30 -1.75555 0.00001 0.00000 -0.00028 -0.00028 -1.75583 D31 1.17931 0.00000 0.00000 -0.00068 -0.00068 1.17863 D32 -1.70823 -0.00001 0.00000 -0.00076 -0.00076 -1.70899 D33 0.58283 -0.00001 0.00000 -0.00004 -0.00004 0.58280 D34 -1.51532 0.00000 0.00000 0.00002 0.00002 -1.51531 D35 2.76758 0.00000 0.00000 -0.00001 -0.00001 2.76757 D36 -2.99117 -0.00001 0.00000 0.00036 0.00036 -2.99082 D37 1.19386 -0.00001 0.00000 0.00041 0.00041 1.19427 D38 -0.80642 -0.00001 0.00000 0.00038 0.00038 -0.80604 D39 -1.21312 0.00000 0.00000 0.00012 0.00012 -1.21300 D40 2.97191 0.00000 0.00000 0.00018 0.00018 2.97208 D41 0.97163 0.00000 0.00000 0.00015 0.00015 0.97177 D42 -1.61546 0.00000 0.00000 0.00039 0.00039 -1.61507 D43 2.56956 0.00000 0.00000 0.00045 0.00045 2.57001 D44 0.56928 0.00000 0.00000 0.00042 0.00042 0.56970 D45 0.95193 0.00001 0.00000 0.00090 0.00090 0.95283 D46 -0.98809 0.00000 0.00000 0.00109 0.00109 -0.98700 D47 3.06217 0.00001 0.00000 0.00090 0.00090 3.06307 D48 1.12215 0.00000 0.00000 0.00109 0.00109 1.12325 D49 0.00110 0.00000 0.00000 -0.00029 -0.00029 0.00081 D50 -2.88790 -0.00001 0.00000 -0.00008 -0.00008 -2.88798 D51 2.88944 0.00001 0.00000 -0.00019 -0.00019 2.88925 D52 0.00044 0.00000 0.00000 0.00002 0.00002 0.00046 D53 0.00296 0.00000 0.00000 -0.00005 -0.00005 0.00291 D54 2.07784 0.00000 0.00000 -0.00005 -0.00005 2.07779 D55 -2.17535 -0.00001 0.00000 -0.00014 -0.00014 -2.17550 D56 2.18149 0.00001 0.00000 0.00006 0.00006 2.18155 D57 -2.02681 0.00000 0.00000 0.00006 0.00006 -2.02676 D58 0.00318 0.00000 0.00000 -0.00004 -0.00004 0.00314 D59 -2.07161 0.00000 0.00000 -0.00001 -0.00001 -2.07162 D60 0.00327 0.00000 0.00000 -0.00001 -0.00001 0.00326 D61 2.03327 -0.00001 0.00000 -0.00011 -0.00011 2.03316 D62 -0.15941 0.00000 0.00000 -0.00011 -0.00011 -0.15952 D63 2.99008 -0.00001 0.00000 -0.00035 -0.00035 2.98974 D64 0.15957 0.00000 0.00000 0.00009 0.00009 0.15966 D65 -2.98969 0.00000 0.00000 0.00004 0.00004 -2.98965 D66 -1.83897 -0.00001 0.00000 0.00051 0.00051 -1.83845 D67 -2.22028 -0.00001 0.00000 0.00073 0.00073 -2.21954 D68 0.09631 -0.00001 0.00000 0.00008 0.00008 0.09638 D69 2.79902 -0.00002 0.00000 0.00060 0.00060 2.79962 D70 1.29376 0.00000 0.00000 0.00078 0.00078 1.29454 D71 0.91245 0.00001 0.00000 0.00100 0.00100 0.91345 D72 -3.05415 0.00000 0.00000 0.00034 0.00034 -3.05381 D73 -0.35144 0.00000 0.00000 0.00087 0.00087 -0.35057 D74 1.83654 -0.00001 0.00000 0.00030 0.00030 1.83684 D75 2.21594 -0.00001 0.00000 0.00056 0.00056 2.21651 D76 -0.09672 -0.00001 0.00000 -0.00003 -0.00003 -0.09676 D77 -2.80166 -0.00001 0.00000 0.00022 0.00022 -2.80144 D78 -1.29644 -0.00001 0.00000 0.00035 0.00035 -1.29609 D79 -0.91704 0.00000 0.00000 0.00061 0.00061 -0.91643 D80 3.05348 0.00000 0.00000 0.00002 0.00002 3.05349 D81 0.34854 0.00000 0.00000 0.00027 0.00027 0.34881 D82 0.00551 -0.00001 0.00000 -0.00118 -0.00118 0.00433 D83 0.03008 -0.00001 0.00000 -0.00176 -0.00176 0.02832 D84 1.82366 0.00000 0.00000 -0.00068 -0.00068 1.82298 D85 -1.79195 -0.00001 0.00000 -0.00109 -0.00109 -1.79304 D86 -0.01371 -0.00002 0.00000 -0.00172 -0.00172 -0.01543 D87 0.01086 -0.00002 0.00000 -0.00230 -0.00230 0.00856 D88 1.80444 0.00000 0.00000 -0.00123 -0.00123 1.80321 D89 -1.81117 -0.00001 0.00000 -0.00163 -0.00163 -1.81280 D90 -1.81788 0.00000 0.00000 -0.00053 -0.00053 -1.81841 D91 -1.79331 -0.00001 0.00000 -0.00111 -0.00111 -1.79442 D92 0.00028 0.00001 0.00000 -0.00003 -0.00003 0.00024 D93 2.66785 0.00000 0.00000 -0.00044 -0.00044 2.66741 D94 1.80051 -0.00001 0.00000 -0.00104 -0.00104 1.79947 D95 1.82508 -0.00001 0.00000 -0.00162 -0.00162 1.82346 D96 -2.66452 0.00000 0.00000 -0.00055 -0.00055 -2.66507 D97 0.00306 0.00000 0.00000 -0.00095 -0.00095 0.00210 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003373 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.938714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320295 1.365259 0.297841 2 6 0 -1.322002 -1.365845 0.295300 3 6 0 -0.953941 -0.703130 1.461891 4 6 0 -0.952591 0.700013 1.462998 5 1 0 -1.165290 2.439698 0.233430 6 1 0 -1.169438 -2.440544 0.229189 7 1 0 -0.454727 -1.243926 2.261384 8 1 0 -0.451955 1.238520 2.263146 9 6 0 -2.401380 0.780421 -0.587966 10 1 0 -2.322123 1.178560 -1.605045 11 1 0 -3.363376 1.142156 -0.201493 12 6 0 -2.400841 -0.777835 -0.591175 13 1 0 -3.363806 -1.141857 -0.209349 14 1 0 -2.318114 -1.171781 -1.609645 15 8 0 2.058570 0.003244 0.401602 16 6 0 1.503142 -1.140333 -0.184330 17 6 0 1.500625 1.143270 -0.189664 18 6 0 0.382407 -0.698692 -1.043518 19 8 0 1.930532 -2.240063 0.043995 20 6 0 0.380929 0.695228 -1.046467 21 8 0 1.926004 2.244758 0.033791 22 1 0 0.013090 -1.347211 -1.826504 23 1 0 0.008543 1.339444 -1.831510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731106 0.000000 3 C 2.401554 1.391257 0.000000 4 C 1.391168 2.401614 1.403144 0.000000 5 H 1.087472 3.809271 3.380999 2.140931 0.000000 6 H 3.809410 1.087485 2.141168 3.381183 4.880246 7 H 3.378247 2.152328 1.086675 2.159673 4.264573 8 H 2.152325 3.378182 2.159630 1.086676 2.464026 9 C 1.515069 2.559623 2.915118 2.512351 2.226166 10 H 2.158585 3.329497 3.849517 3.393746 2.511717 11 H 2.115015 3.271709 3.460824 2.962753 2.589278 12 C 2.559449 1.515087 2.512804 2.915663 3.543879 13 H 3.273960 2.115137 2.965295 3.464562 4.225763 14 H 3.327268 2.158406 3.393367 3.848298 4.215295 15 O 3.644527 3.648831 3.270840 3.267895 4.044486 16 C 3.805558 2.874428 2.989723 3.482985 4.484604 17 C 2.871329 3.807633 3.487365 2.990992 2.994467 18 C 2.993047 2.267716 2.839528 3.165631 3.724977 19 O 4.861138 3.377335 3.562693 4.355459 5.614283 20 C 2.269421 2.991376 3.166882 2.841780 2.659343 21 O 3.373677 4.863577 4.361605 3.565835 3.103861 22 H 3.694354 2.506964 3.487625 3.993055 4.469071 23 H 2.510102 3.689480 3.993116 3.490907 2.617712 6 7 8 9 10 6 H 0.000000 7 H 2.464249 0.000000 8 H 4.264654 2.482448 0.000000 9 C 3.544013 4.000778 3.484100 0.000000 10 H 4.217939 4.929998 4.296979 1.095101 0.000000 11 H 4.223101 4.496597 3.815771 1.098021 1.747997 12 C 2.225747 3.484493 4.001374 1.558259 2.204906 13 H 2.587306 3.818072 4.500923 2.182835 2.901277 14 H 2.512076 4.296775 4.928550 2.204960 2.350349 15 O 4.052389 3.366137 3.360653 4.634048 4.959684 16 C 3.000705 3.134565 3.933380 4.370069 4.693436 17 C 4.488696 3.940779 3.136545 3.939028 4.076512 18 C 2.657452 3.452600 3.922114 3.185086 3.339741 19 O 3.111962 3.405667 4.764600 5.318661 5.700122 20 C 3.723439 3.924349 3.455778 2.821121 2.802161 21 O 5.618896 4.775036 3.411338 4.610544 4.676445 22 H 2.611440 4.115865 4.860813 3.448254 3.446997 23 H 4.463455 4.862119 4.121705 2.768869 2.347163 11 12 13 14 15 11 H 0.000000 12 C 2.182817 0.000000 13 H 2.284027 1.098001 0.000000 14 H 2.903406 1.095133 1.747912 0.000000 15 O 5.573001 4.634872 5.575543 4.957939 0.000000 16 C 5.375225 3.941828 4.867012 4.078542 1.399851 17 C 4.864015 4.367298 5.374466 4.685997 1.400199 18 C 4.257771 2.820877 3.863463 2.799487 2.321768 19 O 6.286902 4.615447 5.412971 4.682601 2.275237 20 C 3.864394 3.180479 4.254255 3.329823 2.321686 21 O 5.408200 5.314907 6.285728 5.690884 2.275356 22 H 4.498681 2.770792 3.749772 2.347833 3.312427 23 H 3.750429 3.438958 4.490101 3.430570 3.312828 16 17 18 19 20 16 C 0.000000 17 C 2.283610 0.000000 18 C 1.479627 2.317822 0.000000 19 O 1.201750 3.418532 2.440328 0.000000 20 C 2.317741 1.479382 1.393924 3.493753 0.000000 21 O 3.418367 1.201731 3.493879 4.484836 2.440340 22 H 2.227057 3.330841 1.081683 2.823567 2.217052 23 H 3.331114 2.227207 2.216914 4.474867 1.081655 21 22 23 21 O 0.000000 22 H 4.474615 0.000000 23 H 2.824110 2.686664 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 6 0 -1.309479 1.364568 0.301984 2 6 0 -1.312063 -1.366524 0.293954 3 6 0 -0.935103 -0.706273 1.459100 4 6 0 -0.933304 0.696864 1.463023 5 1 0 -1.154620 2.439089 0.238583 6 1 0 -1.160335 -2.441133 0.224542 7 1 0 -0.430111 -1.248830 2.253755 8 1 0 -0.426545 1.233606 2.260498 9 6 0 -2.397324 0.781841 -0.576911 10 1 0 -2.325529 1.182008 -1.593749 11 1 0 -3.356297 1.143085 -0.182546 12 6 0 -2.397299 -0.776404 -0.583264 13 1 0 -3.357504 -1.140908 -0.194999 14 1 0 -2.322294 -1.168320 -1.603113 15 8 0 2.069638 0.001335 0.377796 16 6 0 1.509495 -1.140891 -0.206280 17 6 0 1.507657 1.142718 -0.206995 18 6 0 0.382523 -0.697183 -1.056193 19 8 0 1.938231 -2.241208 0.016635 20 6 0 0.381461 0.696740 -1.056323 21 8 0 1.935037 2.243626 0.015500 22 1 0 0.007173 -1.344011 -1.837707 23 1 0 0.003433 1.342650 -1.837267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239801 0.8477489 0.6467270 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 813.3644243947 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=274985742. SCF Done: E(RB3LYP) = -612.683396204 A.U. after 8 cycles Convg = 0.3124D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068940 0.000001837 -0.000010561 2 6 0.000009229 -0.000011104 -0.000003141 3 6 -0.000006714 -0.000005947 -0.000012227 4 6 0.000030533 -0.000010271 -0.000020054 5 1 -0.000025992 0.000008796 -0.000001373 6 1 -0.000013756 -0.000007872 0.000054672 7 1 -0.000006035 0.000001585 -0.000004198 8 1 -0.000007016 -0.000001961 -0.000002363 9 6 0.000001501 -0.000006694 0.000005558 10 1 0.000013714 0.000001862 -0.000004675 11 1 -0.000001088 0.000006798 -0.000015313 12 6 0.000010563 0.000011584 -0.000016001 13 1 0.000000646 -0.000006164 -0.000008490 14 1 0.000007695 -0.000000078 -0.000003627 15 8 0.000019062 0.000022343 0.000024841 16 6 -0.000036031 -0.000030676 -0.000010096 17 6 0.000015563 -0.000022634 0.000005945 18 6 -0.000005389 0.000007151 -0.000010945 19 8 -0.000000156 0.000016438 0.000016511 20 6 0.000025498 -0.000007046 0.000030227 21 8 0.000003144 -0.000011599 0.000005042 22 1 0.000012782 0.000046107 -0.000022780 23 1 0.000021190 -0.000002456 0.000003049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068940 RMS 0.000018071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027236 RMS 0.000008234 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01196 0.00127 0.00489 0.00662 0.01265 Eigenvalues --- 0.01477 0.01743 0.01856 0.01997 0.02168 Eigenvalues --- 0.02385 0.02585 0.02699 0.02848 0.03321 Eigenvalues --- 0.03645 0.04368 0.04518 0.04665 0.05829 Eigenvalues --- 0.06321 0.06849 0.07865 0.07886 0.08678 Eigenvalues --- 0.09062 0.10128 0.10359 0.11271 0.11464 Eigenvalues --- 0.11996 0.13300 0.13666 0.14974 0.15564 Eigenvalues --- 0.15910 0.19383 0.21328 0.24267 0.24987 Eigenvalues --- 0.25002 0.27792 0.28517 0.29603 0.29760 Eigenvalues --- 0.30819 0.31388 0.31955 0.32834 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34402 0.35202 Eigenvalues --- 0.35204 0.36714 0.38347 0.42787 0.44333 Eigenvalues --- 0.46777 1.04275 1.04298 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R14 R10 1 -0.41609 -0.38175 -0.25750 -0.24927 -0.18500 D96 R5 D73 D93 D69 1 0.18431 -0.16779 -0.16491 -0.16036 -0.15984 RFO step: Lambda0=7.892573850D-09 Lambda=-8.23555329D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183322 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62893 0.00000 0.00000 0.00029 0.00029 2.62922 R2 2.05502 0.00000 0.00000 0.00002 0.00002 2.05505 R3 2.86307 -0.00002 0.00000 -0.00002 -0.00002 2.86304 R4 4.28858 0.00001 0.00000 -0.00363 -0.00363 4.28495 R5 4.74341 0.00000 0.00000 -0.00335 -0.00335 4.74005 R6 2.62909 -0.00002 0.00000 -0.00007 -0.00007 2.62903 R7 2.05505 0.00000 0.00000 -0.00001 -0.00001 2.05504 R8 2.86310 0.00000 0.00000 -0.00011 -0.00011 2.86299 R9 4.28536 0.00000 0.00000 0.00249 0.00248 4.28785 R10 4.73748 0.00001 0.00000 0.00410 0.00410 4.74158 R11 2.65156 -0.00001 0.00000 -0.00020 -0.00020 2.65136 R12 2.05352 0.00000 0.00000 -0.00002 -0.00002 2.05350 R13 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05350 R14 5.02543 0.00001 0.00000 -0.00313 -0.00313 5.02230 R15 5.02186 0.00001 0.00000 0.00310 0.00310 5.02496 R16 2.06944 0.00000 0.00000 0.00002 0.00002 2.06946 R17 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R18 2.94468 0.00000 0.00000 -0.00003 -0.00003 2.94465 R19 2.07492 0.00000 0.00000 0.00003 0.00003 2.07495 R20 2.06950 0.00000 0.00000 -0.00004 -0.00004 2.06946 R21 2.64534 0.00002 0.00000 0.00033 0.00033 2.64567 R22 2.64599 -0.00001 0.00000 -0.00043 -0.00043 2.64556 R23 2.79609 -0.00001 0.00000 -0.00028 -0.00028 2.79581 R24 2.27098 -0.00001 0.00000 -0.00004 -0.00004 2.27094 R25 2.79563 0.00001 0.00000 0.00035 0.00035 2.79597 R26 2.27094 -0.00001 0.00000 -0.00001 -0.00001 2.27093 R27 2.63413 -0.00002 0.00000 0.00012 0.00012 2.63425 R28 2.04409 -0.00001 0.00000 -0.00001 -0.00001 2.04408 R29 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 A1 2.07647 0.00000 0.00000 -0.00008 -0.00008 2.07639 A2 2.08713 0.00001 0.00000 -0.00010 -0.00010 2.08703 A3 1.72825 -0.00002 0.00000 -0.00007 -0.00007 1.72817 A4 2.17202 -0.00002 0.00000 0.00014 0.00014 2.17215 A5 2.03585 0.00000 0.00000 -0.00031 -0.00031 2.03554 A6 1.45499 0.00000 0.00000 -0.00117 -0.00117 1.45382 A7 1.64547 0.00001 0.00000 0.00110 0.00110 1.64657 A8 1.44830 0.00001 0.00000 0.00203 0.00203 1.45033 A9 2.07671 -0.00002 0.00000 -0.00009 -0.00009 2.07661 A10 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A11 1.72751 -0.00001 0.00000 0.00004 0.00004 1.72755 A12 2.17155 -0.00001 0.00000 -0.00023 -0.00023 2.17131 A13 2.03517 0.00001 0.00000 0.00014 0.00014 2.03532 A14 1.45170 0.00002 0.00000 0.00169 0.00169 1.45338 A15 1.64644 0.00000 0.00000 -0.00074 -0.00074 1.64570 A16 1.45164 -0.00001 0.00000 -0.00159 -0.00159 1.45005 A17 2.06833 0.00000 0.00000 0.00002 0.00002 2.06835 A18 2.09600 0.00000 0.00000 -0.00001 -0.00001 2.09599 A19 2.09052 0.00000 0.00000 0.00005 0.00005 2.09057 A20 2.06835 0.00001 0.00000 -0.00008 -0.00008 2.06827 A21 2.09613 0.00000 0.00000 -0.00003 -0.00003 2.09610 A22 2.09045 0.00000 0.00000 0.00003 0.00003 2.09048 A23 1.92946 0.00000 0.00000 -0.00023 -0.00023 1.92924 A24 1.86733 0.00000 0.00000 -0.00003 -0.00003 1.86730 A25 1.96814 -0.00001 0.00000 0.00005 0.00005 1.96819 A26 1.84474 0.00000 0.00000 0.00008 0.00008 1.84482 A27 1.94081 0.00001 0.00000 -0.00004 -0.00004 1.94077 A28 1.90760 0.00000 0.00000 0.00017 0.00017 1.90777 A29 1.96833 0.00000 0.00000 -0.00011 -0.00011 1.96822 A30 1.86749 0.00000 0.00000 0.00007 0.00007 1.86756 A31 1.92916 0.00000 0.00000 -0.00012 -0.00012 1.92904 A32 1.90764 0.00000 0.00000 0.00012 0.00012 1.90776 A33 1.94085 0.00000 0.00000 0.00003 0.00003 1.94088 A34 1.84460 0.00000 0.00000 0.00001 0.00001 1.84461 A35 1.90739 -0.00002 0.00000 -0.00021 -0.00021 1.90718 A36 1.87523 0.00000 0.00000 0.00009 0.00009 1.87532 A37 2.12579 -0.00001 0.00000 -0.00029 -0.00029 2.12551 A38 2.28213 0.00001 0.00000 0.00020 0.00020 2.28233 A39 1.87504 0.00001 0.00000 0.00024 0.00024 1.87528 A40 2.12552 -0.00001 0.00000 0.00004 0.00004 2.12556 A41 2.28259 0.00000 0.00000 -0.00028 -0.00028 2.28231 A42 1.70990 -0.00001 0.00000 -0.00118 -0.00118 1.70872 A43 1.86988 0.00000 0.00000 -0.00050 -0.00050 1.86939 A44 1.53937 -0.00002 0.00000 -0.00192 -0.00192 1.53745 A45 2.28611 0.00000 0.00000 -0.00086 -0.00087 2.28524 A46 1.32257 0.00002 0.00000 0.00208 0.00208 1.32465 A47 1.87603 0.00001 0.00000 0.00008 0.00008 1.87610 A48 2.09438 0.00001 0.00000 0.00021 0.00021 2.09459 A49 2.21136 -0.00003 0.00000 -0.00005 -0.00005 2.21132 A50 1.70609 0.00001 0.00000 0.00155 0.00155 1.70764 A51 1.87003 0.00000 0.00000 0.00050 0.00050 1.87053 A52 1.53344 0.00002 0.00000 0.00232 0.00232 1.53576 A53 2.28574 0.00000 0.00000 0.00085 0.00084 2.28658 A54 1.32683 0.00000 0.00000 -0.00123 -0.00123 1.32560 A55 1.87636 -0.00001 0.00000 -0.00028 -0.00028 1.87608 A56 2.09501 0.00001 0.00000 -0.00046 -0.00046 2.09456 A57 2.21116 0.00000 0.00000 -0.00016 -0.00016 2.21100 D1 -2.96570 0.00000 0.00000 -0.00078 -0.00078 -2.96647 D2 -0.07775 0.00000 0.00000 -0.00115 -0.00115 -0.07890 D3 0.61814 -0.00001 0.00000 0.00051 0.00051 0.61864 D4 -2.77710 0.00000 0.00000 0.00013 0.00013 -2.77697 D5 -1.13059 -0.00001 0.00000 -0.00072 -0.00072 -1.13131 D6 1.75736 0.00000 0.00000 -0.00110 -0.00110 1.75626 D7 -1.17346 -0.00001 0.00000 -0.00239 -0.00239 -1.17586 D8 1.71448 -0.00001 0.00000 -0.00277 -0.00277 1.71171 D9 -2.77193 0.00001 0.00000 0.00051 0.00051 -2.77142 D10 1.51071 0.00001 0.00000 0.00054 0.00054 1.51125 D11 -0.58712 0.00001 0.00000 0.00032 0.00032 -0.58680 D12 0.80189 0.00000 0.00000 0.00171 0.00171 0.80359 D13 -1.19866 0.00000 0.00000 0.00174 0.00174 -1.19692 D14 2.98670 0.00000 0.00000 0.00151 0.00151 2.98821 D15 -0.97596 0.00000 0.00000 0.00106 0.00106 -0.97490 D16 -2.97650 0.00000 0.00000 0.00109 0.00109 -2.97540 D17 1.20886 0.00000 0.00000 0.00087 0.00087 1.20973 D18 -0.57569 0.00000 0.00000 0.00189 0.00189 -0.57380 D19 -2.57623 0.00000 0.00000 0.00192 0.00192 -2.57431 D20 1.60913 0.00000 0.00000 0.00170 0.00169 1.61082 D21 -0.95975 0.00001 0.00000 0.00279 0.00279 -0.95697 D22 0.97900 0.00001 0.00000 0.00321 0.00321 0.98222 D23 -3.06940 0.00001 0.00000 0.00265 0.00265 -3.06675 D24 -1.13064 0.00000 0.00000 0.00307 0.00307 -1.12757 D25 2.96607 0.00001 0.00000 -0.00009 -0.00009 2.96598 D26 0.07845 0.00001 0.00000 -0.00037 -0.00037 0.07809 D27 -0.61777 0.00001 0.00000 0.00017 0.00017 -0.61760 D28 2.77779 0.00001 0.00000 -0.00010 -0.00010 2.77769 D29 1.13178 0.00001 0.00000 -0.00066 -0.00066 1.13112 D30 -1.75583 0.00000 0.00000 -0.00094 -0.00094 -1.75677 D31 1.17863 -0.00001 0.00000 -0.00222 -0.00222 1.17640 D32 -1.70899 -0.00001 0.00000 -0.00250 -0.00250 -1.71149 D33 0.58280 -0.00001 0.00000 0.00063 0.00063 0.58343 D34 -1.51531 -0.00001 0.00000 0.00050 0.00050 -1.51481 D35 2.76757 0.00000 0.00000 0.00051 0.00050 2.76808 D36 -2.99082 -0.00001 0.00000 0.00083 0.00083 -2.98998 D37 1.19427 -0.00001 0.00000 0.00070 0.00070 1.19497 D38 -0.80604 -0.00001 0.00000 0.00071 0.00071 -0.80534 D39 -1.21300 0.00000 0.00000 0.00102 0.00102 -1.21198 D40 2.97208 0.00000 0.00000 0.00088 0.00088 2.97297 D41 0.97177 0.00000 0.00000 0.00089 0.00089 0.97266 D42 -1.61507 0.00001 0.00000 0.00187 0.00188 -1.61319 D43 2.57001 0.00001 0.00000 0.00174 0.00174 2.57176 D44 0.56970 0.00001 0.00000 0.00175 0.00175 0.57145 D45 0.95283 0.00001 0.00000 0.00262 0.00262 0.95545 D46 -0.98700 0.00000 0.00000 0.00313 0.00313 -0.98387 D47 3.06307 0.00001 0.00000 0.00250 0.00250 3.06558 D48 1.12325 0.00000 0.00000 0.00301 0.00301 1.12625 D49 0.00081 0.00000 0.00000 -0.00079 -0.00079 0.00003 D50 -2.88798 0.00000 0.00000 -0.00040 -0.00040 -2.88838 D51 2.88925 0.00000 0.00000 -0.00052 -0.00052 2.88873 D52 0.00046 0.00000 0.00000 -0.00014 -0.00014 0.00032 D53 0.00291 0.00000 0.00000 -0.00076 -0.00076 0.00215 D54 2.07779 0.00000 0.00000 -0.00065 -0.00065 2.07714 D55 -2.17550 0.00000 0.00000 -0.00055 -0.00055 -2.17605 D56 2.18155 0.00000 0.00000 -0.00105 -0.00105 2.18049 D57 -2.02676 0.00000 0.00000 -0.00095 -0.00095 -2.02771 D58 0.00314 0.00000 0.00000 -0.00084 -0.00084 0.00230 D59 -2.07162 0.00000 0.00000 -0.00087 -0.00087 -2.07249 D60 0.00326 0.00000 0.00000 -0.00077 -0.00077 0.00249 D61 2.03316 0.00000 0.00000 -0.00066 -0.00066 2.03250 D62 -0.15952 0.00000 0.00000 -0.00047 -0.00047 -0.15999 D63 2.98974 0.00000 0.00000 -0.00069 -0.00069 2.98905 D64 0.15966 0.00000 0.00000 0.00042 0.00042 0.16008 D65 -2.98965 0.00000 0.00000 0.00046 0.00046 -2.98919 D66 -1.83845 -0.00001 0.00000 0.00132 0.00132 -1.83714 D67 -2.21954 0.00000 0.00000 0.00201 0.00202 -2.21753 D68 0.09638 0.00000 0.00000 0.00034 0.00034 0.09672 D69 2.79962 -0.00002 0.00000 0.00080 0.00080 2.80041 D70 1.29454 0.00000 0.00000 0.00155 0.00155 1.29609 D71 0.91345 0.00000 0.00000 0.00225 0.00225 0.91570 D72 -3.05381 0.00000 0.00000 0.00058 0.00058 -3.05323 D73 -0.35057 -0.00001 0.00000 0.00103 0.00103 -0.34954 D74 1.83684 -0.00001 0.00000 0.00085 0.00085 1.83769 D75 2.21651 -0.00001 0.00000 0.00154 0.00154 2.21804 D76 -0.09676 -0.00001 0.00000 -0.00022 -0.00022 -0.09698 D77 -2.80144 0.00000 0.00000 0.00162 0.00162 -2.79982 D78 -1.29609 0.00000 0.00000 0.00081 0.00081 -1.29529 D79 -0.91643 0.00000 0.00000 0.00149 0.00149 -0.91493 D80 3.05349 0.00000 0.00000 -0.00027 -0.00027 3.05323 D81 0.34881 0.00000 0.00000 0.00158 0.00158 0.35039 D82 0.00433 -0.00001 0.00000 -0.00341 -0.00341 0.00092 D83 0.02832 -0.00001 0.00000 -0.00506 -0.00506 0.02326 D84 1.82298 0.00000 0.00000 -0.00158 -0.00158 1.82139 D85 -1.79304 0.00000 0.00000 -0.00369 -0.00369 -1.79673 D86 -0.01543 -0.00002 0.00000 -0.00503 -0.00503 -0.02046 D87 0.00856 -0.00002 0.00000 -0.00668 -0.00668 0.00188 D88 1.80321 -0.00001 0.00000 -0.00320 -0.00320 1.80001 D89 -1.81280 -0.00001 0.00000 -0.00531 -0.00530 -1.81811 D90 -1.81841 0.00000 0.00000 -0.00192 -0.00192 -1.82032 D91 -1.79442 -0.00001 0.00000 -0.00356 -0.00356 -1.79798 D92 0.00024 0.00001 0.00000 -0.00009 -0.00009 0.00015 D93 2.66741 0.00000 0.00000 -0.00219 -0.00219 2.66522 D94 1.79947 -0.00001 0.00000 -0.00250 -0.00250 1.79697 D95 1.82346 -0.00001 0.00000 -0.00415 -0.00415 1.81932 D96 -2.66507 0.00000 0.00000 -0.00067 -0.00067 -2.66574 D97 0.00210 0.00000 0.00000 -0.00277 -0.00277 -0.00067 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009347 0.001800 NO RMS Displacement 0.001833 0.001200 NO Predicted change in Energy=-4.078076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320537 1.365237 0.296361 2 6 0 -1.321758 -1.365744 0.296556 3 6 0 -0.953589 -0.701891 1.462426 4 6 0 -0.952925 0.701146 1.462390 5 1 0 -1.166696 2.439824 0.231409 6 1 0 -1.168570 -2.440402 0.231342 7 1 0 -0.454039 -1.241836 2.262271 8 1 0 -0.452582 1.240573 2.262091 9 6 0 -2.401430 0.779283 -0.588921 10 1 0 -2.321599 1.176065 -1.606495 11 1 0 -3.363467 1.141776 -0.203276 12 6 0 -2.401020 -0.778960 -0.590120 13 1 0 -3.363829 -1.142541 -0.207432 14 1 0 -2.318647 -1.174252 -1.608073 15 8 0 2.058449 0.000936 0.401926 16 6 0 1.502511 -1.141215 -0.186715 17 6 0 1.501242 1.142181 -0.187144 18 6 0 0.381963 -0.697347 -1.044741 19 8 0 1.929899 -2.241455 0.039048 20 6 0 0.381063 0.696638 -1.044936 21 8 0 1.927254 2.243024 0.038254 22 1 0 0.011784 -1.344121 -1.828756 23 1 0 0.010487 1.342436 -1.829566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730982 0.000000 3 C 2.401537 1.391222 0.000000 4 C 1.391323 2.401508 1.403038 0.000000 5 H 1.087485 3.809284 3.381005 2.141031 0.000000 6 H 3.809227 1.087478 2.141075 3.381022 4.880227 7 H 3.378232 2.152283 1.086666 2.159602 4.264611 8 H 2.152437 3.378118 2.159546 1.086668 2.464109 9 C 1.515056 2.559474 2.915158 2.512399 2.225962 10 H 2.158419 3.328976 3.849214 3.393651 2.511729 11 H 2.114978 3.272013 3.461384 2.962990 2.588375 12 C 2.559468 1.515031 2.512755 2.915560 3.543874 13 H 3.273805 2.115155 2.965106 3.464094 4.225319 14 H 3.327476 2.158256 3.393298 3.848384 4.215713 15 O 3.645546 3.647562 3.269709 3.268524 4.047074 16 C 3.805952 2.874101 2.990836 3.484682 4.485904 17 C 2.871579 3.806964 3.485380 2.989717 2.996157 18 C 2.991875 2.269030 2.840705 3.165978 3.724077 19 O 4.862075 3.377343 3.565216 4.358380 5.616073 20 C 2.267497 2.992093 3.166077 2.840110 2.657689 21 O 3.374208 4.862716 4.358904 3.563843 3.106214 22 H 3.692130 2.509134 3.489453 3.993172 4.466692 23 H 2.508328 3.691817 3.993235 3.489468 2.614888 6 7 8 9 10 6 H 0.000000 7 H 2.464099 0.000000 8 H 4.264523 2.482409 0.000000 9 C 3.543890 4.000819 3.484117 0.000000 10 H 4.217340 4.929643 4.296900 1.095110 0.000000 11 H 4.223561 4.497255 3.815895 1.098015 1.748052 12 C 2.225786 3.484412 4.001254 1.558244 2.204870 13 H 2.587689 3.817876 4.500349 2.182923 2.901647 14 H 2.511824 4.296614 4.928666 2.204955 2.350320 15 O 4.050047 3.364217 3.361872 4.634450 4.959789 16 C 2.999555 3.136199 3.935982 4.369307 4.691416 17 C 4.487530 3.937803 3.134623 3.940047 4.077967 18 C 2.659094 3.454229 3.922644 3.183628 3.336839 19 O 3.110798 3.409562 4.768925 5.317858 5.697586 20 C 3.724416 3.923353 3.453586 2.820824 2.801711 21 O 5.617463 4.770855 3.407929 4.612309 4.679354 22 H 2.615162 4.118732 4.861204 3.445235 3.441717 23 H 4.466249 4.861828 4.119037 2.770142 2.348631 11 12 13 14 15 11 H 0.000000 12 C 2.182929 0.000000 13 H 2.284320 1.098017 0.000000 14 H 2.903290 1.095112 1.747915 0.000000 15 O 5.573594 4.634572 5.574940 4.957835 0.000000 16 C 5.374948 3.941005 4.866384 4.077082 1.400027 17 C 4.864735 4.368160 5.374875 4.687904 1.399973 18 C 4.256605 2.821053 3.863968 2.799657 2.321863 19 O 6.286867 4.614283 5.412202 4.679965 2.275197 20 C 3.863683 3.181861 4.255375 3.332535 2.321860 21 O 5.409511 5.316127 6.286332 5.693491 2.275177 22 H 4.496019 2.770425 3.750212 2.347012 3.312696 23 H 3.750820 3.442661 4.493600 3.436225 3.312601 16 17 18 19 20 16 C 0.000000 17 C 2.283396 0.000000 18 C 1.479478 2.317783 0.000000 19 O 1.201730 3.418172 2.440281 0.000000 20 C 2.317735 1.479565 1.393986 3.493752 0.000000 21 O 3.418200 1.201727 3.493792 4.484479 2.440351 22 H 2.227046 3.330926 1.081679 2.823662 2.217079 23 H 3.330708 2.227106 2.216903 4.474386 1.081677 21 22 23 21 O 0.000000 22 H 4.474635 0.000000 23 H 2.823793 2.686558 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 6 0 -1.310134 1.365084 0.297954 2 6 0 -1.311421 -1.365897 0.297772 3 6 0 -0.934546 -0.702218 1.460955 4 6 0 -0.933846 0.700819 1.461113 5 1 0 -1.156754 2.439677 0.232009 6 1 0 -1.158752 -2.440550 0.231265 7 1 0 -0.429054 -1.242289 2.256974 8 1 0 -0.427535 1.240120 2.257135 9 6 0 -2.397618 0.779282 -0.579319 10 1 0 -2.325374 1.176206 -1.597404 11 1 0 -3.356741 1.141743 -0.186454 12 6 0 -2.397257 -0.778961 -0.580741 13 1 0 -3.357192 -1.142573 -0.190930 14 1 0 -2.322493 -1.174111 -1.599337 15 8 0 2.069511 0.000686 0.378106 16 6 0 1.509167 -1.141368 -0.206531 17 6 0 1.507952 1.142028 -0.206628 18 6 0 0.382259 -0.697351 -1.056108 19 8 0 1.938200 -2.241650 0.015880 20 6 0 0.381392 0.696634 -1.056099 21 8 0 1.935663 2.242829 0.015740 22 1 0 0.006222 -1.344005 -1.837430 23 1 0 0.004987 1.342552 -1.837850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241195 0.8477058 0.6467230 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 813.3734145542 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=274985742. SCF Done: E(RB3LYP) = -612.683396614 A.U. after 8 cycles Convg = 0.7441D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012042 -0.000002400 0.000036466 2 6 0.000019564 -0.000023035 -0.000034031 3 6 0.000001306 -0.000025673 -0.000004369 4 6 0.000025613 0.000030693 -0.000030223 5 1 -0.000010009 0.000002573 0.000007592 6 1 -0.000006386 -0.000009606 0.000029359 7 1 -0.000005334 0.000001091 0.000005457 8 1 -0.000014138 0.000005212 0.000004187 9 6 0.000011120 -0.000008058 -0.000028220 10 1 -0.000000551 0.000000372 -0.000010644 11 1 -0.000002709 -0.000003737 -0.000021244 12 6 0.000002338 0.000010638 -0.000017611 13 1 0.000002272 0.000003545 -0.000005483 14 1 -0.000007481 0.000003962 -0.000012990 15 8 -0.000031554 0.000005055 -0.000023751 16 6 -0.000005404 -0.000059001 0.000007099 17 6 0.000019042 0.000036524 -0.000001261 18 6 -0.000006763 -0.000001517 0.000043143 19 8 -0.000006949 -0.000023604 0.000020304 20 6 0.000015381 0.000016008 0.000030794 21 8 -0.000004975 0.000022619 0.000010833 22 1 0.000011954 0.000031813 -0.000002284 23 1 0.000005705 -0.000013474 -0.000003125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059001 RMS 0.000018551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044484 RMS 0.000010139 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01061 0.00119 0.00421 0.00667 0.01189 Eigenvalues --- 0.01382 0.01729 0.01853 0.01979 0.02146 Eigenvalues --- 0.02371 0.02550 0.02700 0.02824 0.03320 Eigenvalues --- 0.03619 0.04329 0.04489 0.04659 0.05824 Eigenvalues --- 0.06330 0.06840 0.07864 0.07884 0.08677 Eigenvalues --- 0.09059 0.10110 0.10355 0.11268 0.11437 Eigenvalues --- 0.11971 0.13300 0.13633 0.14972 0.15563 Eigenvalues --- 0.15909 0.19363 0.21328 0.24268 0.24986 Eigenvalues --- 0.25000 0.27791 0.28515 0.29600 0.29760 Eigenvalues --- 0.30814 0.31385 0.31952 0.32831 0.33968 Eigenvalues --- 0.33969 0.34232 0.34236 0.34402 0.35202 Eigenvalues --- 0.35204 0.36710 0.38345 0.42785 0.44320 Eigenvalues --- 0.46769 1.04274 1.04297 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 -0.40304 -0.39760 -0.26459 -0.22821 -0.18832 D96 D73 R10 D69 D93 1 0.18442 -0.17105 -0.16855 -0.16651 -0.15788 RFO step: Lambda0=1.433629402D-08 Lambda=-1.80876248D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034857 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62922 -0.00002 0.00000 -0.00017 -0.00017 2.62905 R2 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R3 2.86304 0.00002 0.00000 0.00004 0.00004 2.86308 R4 4.28495 -0.00001 0.00000 0.00106 0.00106 4.28601 R5 4.74005 0.00000 0.00000 0.00056 0.00056 4.74061 R6 2.62903 0.00001 0.00000 -0.00004 -0.00004 2.62899 R7 2.05504 0.00000 0.00000 0.00001 0.00001 2.05505 R8 2.86299 0.00002 0.00000 0.00007 0.00007 2.86306 R9 4.28785 -0.00002 0.00000 -0.00023 -0.00023 4.28762 R10 4.74158 -0.00001 0.00000 -0.00008 -0.00008 4.74150 R11 2.65136 0.00003 0.00000 0.00014 0.00014 2.65150 R12 2.05350 0.00000 0.00000 0.00001 0.00001 2.05352 R13 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R14 5.02230 0.00000 0.00000 0.00100 0.00100 5.02331 R15 5.02496 0.00000 0.00000 0.00007 0.00007 5.02503 R16 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R17 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R18 2.94465 -0.00001 0.00000 -0.00003 -0.00003 2.94462 R19 2.07495 0.00000 0.00000 -0.00001 -0.00001 2.07495 R20 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R21 2.64567 0.00002 0.00000 0.00007 0.00007 2.64574 R22 2.64556 0.00002 0.00000 0.00006 0.00006 2.64563 R23 2.79581 -0.00001 0.00000 -0.00003 -0.00003 2.79578 R24 2.27094 0.00002 0.00000 0.00002 0.00002 2.27096 R25 2.79597 -0.00001 0.00000 -0.00008 -0.00008 2.79590 R26 2.27093 0.00002 0.00000 0.00002 0.00002 2.27096 R27 2.63425 0.00002 0.00000 -0.00006 -0.00006 2.63419 R28 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04405 R29 2.04407 0.00000 0.00000 -0.00001 -0.00001 2.04406 A1 2.07639 0.00000 0.00000 0.00003 0.00003 2.07642 A2 2.08703 0.00001 0.00000 0.00022 0.00022 2.08724 A3 1.72817 -0.00001 0.00000 -0.00037 -0.00037 1.72781 A4 2.17215 -0.00001 0.00000 -0.00045 -0.00045 2.17171 A5 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 A6 1.45382 0.00001 0.00000 -0.00008 -0.00008 1.45374 A7 1.64657 0.00000 0.00000 -0.00022 -0.00022 1.64635 A8 1.45033 -0.00001 0.00000 -0.00004 -0.00004 1.45028 A9 2.07661 -0.00001 0.00000 -0.00010 -0.00010 2.07651 A10 2.08766 0.00000 0.00000 -0.00003 -0.00003 2.08763 A11 1.72755 -0.00001 0.00000 0.00004 0.00004 1.72759 A12 2.17131 -0.00001 0.00000 0.00006 0.00006 2.17137 A13 2.03532 0.00001 0.00000 0.00004 0.00004 2.03536 A14 1.45338 0.00002 0.00000 0.00035 0.00035 1.45373 A15 1.64570 0.00000 0.00000 0.00001 0.00001 1.64571 A16 1.45005 -0.00001 0.00000 -0.00019 -0.00019 1.44986 A17 2.06835 -0.00001 0.00000 0.00003 0.00003 2.06838 A18 2.09599 0.00001 0.00000 0.00002 0.00002 2.09601 A19 2.09057 0.00000 0.00000 -0.00006 -0.00006 2.09051 A20 2.06827 0.00000 0.00000 0.00004 0.00004 2.06830 A21 2.09610 0.00000 0.00000 -0.00001 -0.00001 2.09609 A22 2.09048 0.00000 0.00000 0.00001 0.00001 2.09049 A23 1.92924 0.00001 0.00000 0.00006 0.00006 1.92930 A24 1.86730 0.00000 0.00000 0.00003 0.00003 1.86733 A25 1.96819 0.00000 0.00000 0.00006 0.00006 1.96825 A26 1.84482 0.00000 0.00000 -0.00009 -0.00009 1.84473 A27 1.94077 0.00000 0.00000 0.00002 0.00002 1.94078 A28 1.90777 0.00000 0.00000 -0.00009 -0.00009 1.90768 A29 1.96822 0.00000 0.00000 0.00001 0.00001 1.96823 A30 1.86756 0.00000 0.00000 -0.00006 -0.00006 1.86750 A31 1.92904 0.00001 0.00000 0.00016 0.00016 1.92920 A32 1.90776 0.00000 0.00000 -0.00006 -0.00006 1.90770 A33 1.94088 -0.00001 0.00000 -0.00004 -0.00004 1.94084 A34 1.84461 0.00000 0.00000 -0.00002 -0.00002 1.84459 A35 1.90718 0.00004 0.00000 0.00020 0.00020 1.90738 A36 1.87532 -0.00004 0.00000 -0.00019 -0.00019 1.87513 A37 2.12551 0.00003 0.00000 0.00014 0.00014 2.12564 A38 2.28233 0.00001 0.00000 0.00005 0.00005 2.28238 A39 1.87528 -0.00004 0.00000 -0.00017 -0.00017 1.87511 A40 2.12556 0.00003 0.00000 0.00014 0.00014 2.12570 A41 2.28231 0.00001 0.00000 0.00003 0.00003 2.28235 A42 1.70872 -0.00001 0.00000 -0.00027 -0.00027 1.70846 A43 1.86939 0.00000 0.00000 0.00020 0.00020 1.86958 A44 1.53745 -0.00002 0.00000 -0.00044 -0.00044 1.53701 A45 2.28524 0.00000 0.00000 0.00017 0.00017 2.28541 A46 1.32465 0.00001 0.00000 0.00027 0.00027 1.32492 A47 1.87610 0.00002 0.00000 0.00008 0.00008 1.87618 A48 2.09459 0.00000 0.00000 0.00003 0.00003 2.09461 A49 2.21132 -0.00002 0.00000 -0.00012 -0.00012 2.21120 A50 1.70764 0.00000 0.00000 0.00014 0.00014 1.70778 A51 1.87053 0.00000 0.00000 -0.00019 -0.00019 1.87034 A52 1.53576 0.00000 0.00000 0.00030 0.00030 1.53606 A53 2.28658 0.00000 0.00000 -0.00027 -0.00027 2.28631 A54 1.32560 0.00001 0.00000 -0.00028 -0.00028 1.32532 A55 1.87608 0.00001 0.00000 0.00011 0.00011 1.87619 A56 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A57 2.21100 -0.00001 0.00000 0.00003 0.00003 2.21103 D1 -2.96647 -0.00001 0.00000 0.00006 0.00006 -2.96641 D2 -0.07890 0.00000 0.00000 0.00024 0.00024 -0.07867 D3 0.61864 -0.00001 0.00000 -0.00056 -0.00056 0.61808 D4 -2.77697 0.00000 0.00000 -0.00039 -0.00039 -2.77736 D5 -1.13131 -0.00001 0.00000 -0.00014 -0.00014 -1.13145 D6 1.75626 0.00000 0.00000 0.00004 0.00004 1.75630 D7 -1.17586 -0.00001 0.00000 -0.00035 -0.00035 -1.17621 D8 1.71171 0.00000 0.00000 -0.00018 -0.00018 1.71154 D9 -2.77142 0.00001 0.00000 0.00072 0.00072 -2.77071 D10 1.51125 0.00000 0.00000 0.00078 0.00078 1.51203 D11 -0.58680 0.00001 0.00000 0.00083 0.00083 -0.58597 D12 0.80359 0.00000 0.00000 0.00010 0.00010 0.80370 D13 -1.19692 0.00000 0.00000 0.00017 0.00017 -1.19675 D14 2.98821 0.00001 0.00000 0.00022 0.00022 2.98844 D15 -0.97490 0.00000 0.00000 0.00020 0.00020 -0.97470 D16 -2.97540 0.00000 0.00000 0.00026 0.00026 -2.97514 D17 1.20973 0.00000 0.00000 0.00032 0.00032 1.21004 D18 -0.57380 0.00000 0.00000 0.00022 0.00022 -0.57358 D19 -2.57431 -0.00001 0.00000 0.00028 0.00028 -2.57403 D20 1.61082 0.00000 0.00000 0.00034 0.00034 1.61116 D21 -0.95697 0.00000 0.00000 0.00043 0.00043 -0.95654 D22 0.98222 0.00001 0.00000 0.00055 0.00055 0.98276 D23 -3.06675 -0.00001 0.00000 0.00032 0.00032 -3.06643 D24 -1.12757 0.00000 0.00000 0.00044 0.00044 -1.12713 D25 2.96598 0.00001 0.00000 0.00023 0.00023 2.96621 D26 0.07809 0.00000 0.00000 0.00026 0.00026 0.07835 D27 -0.61760 0.00001 0.00000 0.00003 0.00003 -0.61757 D28 2.77769 0.00001 0.00000 0.00005 0.00005 2.77774 D29 1.13112 0.00001 0.00000 0.00005 0.00005 1.13117 D30 -1.75677 0.00000 0.00000 0.00008 0.00008 -1.75670 D31 1.17640 0.00000 0.00000 -0.00022 -0.00022 1.17619 D32 -1.71149 -0.00001 0.00000 -0.00019 -0.00019 -1.71168 D33 0.58343 -0.00001 0.00000 0.00028 0.00028 0.58371 D34 -1.51481 0.00000 0.00000 0.00039 0.00039 -1.51442 D35 2.76808 -0.00001 0.00000 0.00036 0.00036 2.76844 D36 -2.98998 -0.00001 0.00000 0.00004 0.00004 -2.98994 D37 1.19497 -0.00001 0.00000 0.00015 0.00015 1.19512 D38 -0.80534 -0.00001 0.00000 0.00012 0.00012 -0.80521 D39 -1.21198 0.00000 0.00000 0.00024 0.00024 -1.21175 D40 2.97297 0.00001 0.00000 0.00034 0.00034 2.97331 D41 0.97266 0.00000 0.00000 0.00032 0.00032 0.97298 D42 -1.61319 0.00001 0.00000 0.00033 0.00033 -1.61287 D43 2.57176 0.00001 0.00000 0.00044 0.00044 2.57219 D44 0.57145 0.00001 0.00000 0.00041 0.00041 0.57186 D45 0.95545 0.00002 0.00000 0.00050 0.00050 0.95595 D46 -0.98387 0.00000 0.00000 0.00047 0.00047 -0.98340 D47 3.06558 0.00002 0.00000 0.00048 0.00048 3.06606 D48 1.12625 0.00000 0.00000 0.00045 0.00045 1.12670 D49 0.00003 0.00000 0.00000 0.00013 0.00013 0.00016 D50 -2.88838 -0.00001 0.00000 -0.00004 -0.00004 -2.88842 D51 2.88873 0.00001 0.00000 0.00012 0.00012 2.88884 D52 0.00032 0.00000 0.00000 -0.00006 -0.00006 0.00026 D53 0.00215 0.00000 0.00000 -0.00068 -0.00068 0.00147 D54 2.07714 -0.00001 0.00000 -0.00079 -0.00079 2.07634 D55 -2.17605 -0.00001 0.00000 -0.00087 -0.00087 -2.17692 D56 2.18049 0.00000 0.00000 -0.00054 -0.00054 2.17995 D57 -2.02771 0.00000 0.00000 -0.00065 -0.00065 -2.02836 D58 0.00230 0.00000 0.00000 -0.00074 -0.00074 0.00156 D59 -2.07249 0.00000 0.00000 -0.00070 -0.00070 -2.07319 D60 0.00249 0.00000 0.00000 -0.00081 -0.00081 0.00168 D61 2.03250 -0.00001 0.00000 -0.00089 -0.00089 2.03161 D62 -0.15999 0.00000 0.00000 0.00003 0.00003 -0.15996 D63 2.98905 0.00000 0.00000 0.00010 0.00010 2.98915 D64 0.16008 0.00000 0.00000 -0.00017 -0.00017 0.15991 D65 -2.98919 0.00000 0.00000 -0.00019 -0.00019 -2.98938 D66 -1.83714 -0.00001 0.00000 -0.00001 -0.00001 -1.83715 D67 -2.21753 -0.00001 0.00000 0.00009 0.00009 -2.21744 D68 0.09672 -0.00001 0.00000 0.00012 0.00012 0.09684 D69 2.80041 -0.00001 0.00000 0.00005 0.00005 2.80047 D70 1.29609 -0.00001 0.00000 -0.00009 -0.00009 1.29600 D71 0.91570 0.00000 0.00000 0.00001 0.00001 0.91571 D72 -3.05323 0.00000 0.00000 0.00004 0.00004 -3.05319 D73 -0.34954 -0.00001 0.00000 -0.00003 -0.00003 -0.34957 D74 1.83769 0.00000 0.00000 0.00013 0.00013 1.83782 D75 2.21804 0.00000 0.00000 0.00011 0.00011 2.21815 D76 -0.09698 0.00000 0.00000 0.00026 0.00026 -0.09672 D77 -2.79982 0.00000 0.00000 -0.00004 -0.00004 -2.79985 D78 -1.29529 0.00000 0.00000 0.00016 0.00016 -1.29513 D79 -0.91493 0.00000 0.00000 0.00014 0.00014 -0.91480 D80 3.05323 0.00000 0.00000 0.00029 0.00029 3.05352 D81 0.35039 0.00001 0.00000 -0.00001 -0.00001 0.35038 D82 0.00092 0.00000 0.00000 -0.00053 -0.00053 0.00039 D83 0.02326 0.00000 0.00000 -0.00080 -0.00080 0.02246 D84 1.82139 0.00000 0.00000 -0.00041 -0.00041 1.82098 D85 -1.79673 0.00000 0.00000 -0.00010 -0.00010 -1.79683 D86 -0.02046 0.00000 0.00000 -0.00081 -0.00081 -0.02127 D87 0.00188 -0.00001 0.00000 -0.00108 -0.00108 0.00080 D88 1.80001 0.00000 0.00000 -0.00069 -0.00069 1.79932 D89 -1.81811 0.00000 0.00000 -0.00038 -0.00038 -1.81849 D90 -1.82032 0.00000 0.00000 -0.00035 -0.00035 -1.82067 D91 -1.79798 0.00000 0.00000 -0.00062 -0.00062 -1.79860 D92 0.00015 0.00000 0.00000 -0.00022 -0.00022 -0.00007 D93 2.66522 0.00001 0.00000 0.00008 0.00008 2.66530 D94 1.79697 0.00000 0.00000 -0.00033 -0.00033 1.79664 D95 1.81932 0.00000 0.00000 -0.00060 -0.00060 1.81872 D96 -2.66574 0.00000 0.00000 -0.00021 -0.00021 -2.66595 D97 -0.00067 0.00000 0.00000 0.00010 0.00010 -0.00057 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001428 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-8.326808D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,20) 2.2675 -DE/DX = 0.0 ! ! R5 R(1,23) 2.5083 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0875 -DE/DX = 0.0 ! ! R8 R(2,12) 1.515 -DE/DX = 0.0 ! ! R9 R(2,18) 2.269 -DE/DX = 0.0 ! ! R10 R(2,22) 2.5091 -DE/DX = 0.0 ! ! R11 R(3,4) 1.403 -DE/DX = 0.0 ! ! R12 R(3,7) 1.0867 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0867 -DE/DX = 0.0 ! ! R14 R(5,20) 2.6577 -DE/DX = 0.0 ! ! R15 R(6,18) 2.6591 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0951 -DE/DX = 0.0 ! ! R17 R(9,11) 1.098 -DE/DX = 0.0 ! ! R18 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R19 R(12,13) 1.098 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0951 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4 -DE/DX = 0.0 ! ! R23 R(16,18) 1.4795 -DE/DX = 0.0 ! ! R24 R(16,19) 1.2017 -DE/DX = 0.0 ! ! R25 R(17,20) 1.4796 -DE/DX = 0.0 ! ! R26 R(17,21) 1.2017 -DE/DX = 0.0 ! ! R27 R(18,20) 1.394 -DE/DX = 0.0 ! ! R28 R(18,22) 1.0817 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0817 -DE/DX = 0.0 ! ! A1 A(4,1,5) 118.9683 -DE/DX = 0.0 ! ! A2 A(4,1,9) 119.5778 -DE/DX = 0.0 ! ! A3 A(4,1,20) 99.0171 -DE/DX = 0.0 ! ! A4 A(4,1,23) 124.4552 -DE/DX = 0.0 ! ! A5 A(5,1,9) 116.6279 -DE/DX = 0.0 ! ! A6 A(5,1,23) 83.298 -DE/DX = 0.0 ! ! A7 A(9,1,20) 94.3414 -DE/DX = 0.0 ! ! A8 A(9,1,23) 83.0976 -DE/DX = 0.0 ! ! A9 A(3,2,6) 118.9812 -DE/DX = 0.0 ! ! A10 A(3,2,12) 119.6143 -DE/DX = 0.0 ! ! A11 A(3,2,18) 98.9813 -DE/DX = 0.0 ! ! A12 A(3,2,22) 124.4069 -DE/DX = 0.0 ! ! A13 A(6,2,12) 116.6151 -DE/DX = 0.0 ! ! A14 A(6,2,22) 83.2727 -DE/DX = 0.0 ! ! A15 A(12,2,18) 94.2918 -DE/DX = 0.0 ! ! A16 A(12,2,22) 83.0815 -DE/DX = 0.0 ! ! A17 A(2,3,4) 118.5077 -DE/DX = 0.0 ! ! A18 A(2,3,7) 120.0916 -DE/DX = 0.0 ! ! A19 A(4,3,7) 119.7808 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.503 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.0975 -DE/DX = 0.0 ! ! A22 A(3,4,8) 119.7755 -DE/DX = 0.0 ! ! A23 A(1,9,10) 110.5371 -DE/DX = 0.0 ! ! A24 A(1,9,11) 106.9883 -DE/DX = 0.0 ! ! A25 A(1,9,12) 112.7689 -DE/DX = 0.0 ! ! A26 A(10,9,11) 105.7005 -DE/DX = 0.0 ! ! A27 A(10,9,12) 111.1977 -DE/DX = 0.0 ! ! A28 A(11,9,12) 109.3073 -DE/DX = 0.0 ! ! A29 A(2,12,9) 112.7708 -DE/DX = 0.0 ! ! A30 A(2,12,13) 107.0033 -DE/DX = 0.0 ! ! A31 A(2,12,14) 110.5259 -DE/DX = 0.0 ! ! A32 A(9,12,13) 109.3068 -DE/DX = 0.0 ! ! A33 A(9,12,14) 111.2044 -DE/DX = 0.0 ! ! A34 A(13,12,14) 105.6883 -DE/DX = 0.0 ! ! A35 A(16,15,17) 109.2734 -DE/DX = 0.0 ! ! A36 A(15,16,18) 107.4479 -DE/DX = 0.0 ! ! A37 A(15,16,19) 121.7826 -DE/DX = 0.0 ! ! A38 A(18,16,19) 130.7678 -DE/DX = 0.0 ! ! A39 A(15,17,20) 107.4458 -DE/DX = 0.0 ! ! A40 A(15,17,21) 121.7855 -DE/DX = 0.0 ! ! A41 A(20,17,21) 130.7669 -DE/DX = 0.0 ! ! A42 A(2,18,16) 97.9026 -DE/DX = 0.0 ! ! A43 A(2,18,20) 107.1079 -DE/DX = 0.0 ! ! A44 A(6,18,16) 88.0895 -DE/DX = 0.0 ! ! A45 A(6,18,20) 130.9346 -DE/DX = 0.0 ! ! A46 A(6,18,22) 75.8967 -DE/DX = 0.0 ! ! A47 A(16,18,20) 107.4929 -DE/DX = 0.0 ! ! A48 A(16,18,22) 120.011 -DE/DX = 0.0 ! ! A49 A(20,18,22) 126.6991 -DE/DX = 0.0 ! ! A50 A(1,20,17) 97.8404 -DE/DX = 0.0 ! ! A51 A(1,20,18) 107.1734 -DE/DX = 0.0 ! ! A52 A(5,20,17) 87.9927 -DE/DX = 0.0 ! ! A53 A(5,20,18) 131.0116 -DE/DX = 0.0 ! ! A54 A(5,20,23) 75.9511 -DE/DX = 0.0 ! ! A55 A(17,20,18) 107.4913 -DE/DX = 0.0 ! ! A56 A(17,20,23) 120.0093 -DE/DX = 0.0 ! ! A57 A(18,20,23) 126.6808 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.9664 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -4.5209 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 35.4456 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -159.1089 -DE/DX = 0.0 ! ! D5 D(20,1,4,3) -64.8193 -DE/DX = 0.0 ! ! D6 D(20,1,4,8) 100.6263 -DE/DX = 0.0 ! ! D7 D(23,1,4,3) -67.3716 -DE/DX = 0.0 ! ! D8 D(23,1,4,8) 98.074 -DE/DX = 0.0 ! ! D9 D(4,1,9,10) -158.7908 -DE/DX = 0.0 ! ! D10 D(4,1,9,11) 86.5885 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -33.6212 -DE/DX = 0.0 ! ! D12 D(5,1,9,10) 46.0425 -DE/DX = 0.0 ! ! D13 D(5,1,9,11) -68.5782 -DE/DX = 0.0 ! ! D14 D(5,1,9,12) 171.2121 -DE/DX = 0.0 ! ! D15 D(20,1,9,10) -55.8574 -DE/DX = 0.0 ! ! D16 D(20,1,9,11) -170.478 -DE/DX = 0.0 ! ! D17 D(20,1,9,12) 69.3122 -DE/DX = 0.0 ! ! D18 D(23,1,9,10) -32.8763 -DE/DX = 0.0 ! ! D19 D(23,1,9,11) -147.497 -DE/DX = 0.0 ! ! D20 D(23,1,9,12) 92.2933 -DE/DX = 0.0 ! ! D21 D(4,1,20,17) -54.8301 -DE/DX = 0.0 ! ! D22 D(4,1,20,18) 56.2769 -DE/DX = 0.0 ! ! D23 D(9,1,20,17) -175.7118 -DE/DX = 0.0 ! ! D24 D(9,1,20,18) -64.6049 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 169.9381 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) 4.474 -DE/DX = 0.0 ! ! D27 D(12,2,3,4) -35.386 -DE/DX = 0.0 ! ! D28 D(12,2,3,7) 159.15 -DE/DX = 0.0 ! ! D29 D(18,2,3,4) 64.8083 -DE/DX = 0.0 ! ! D30 D(18,2,3,7) -100.6558 -DE/DX = 0.0 ! ! D31 D(22,2,3,4) 67.4029 -DE/DX = 0.0 ! ! D32 D(22,2,3,7) -98.0611 -DE/DX = 0.0 ! ! D33 D(3,2,12,9) 33.4281 -DE/DX = 0.0 ! ! D34 D(3,2,12,13) -86.7921 -DE/DX = 0.0 ! ! D35 D(3,2,12,14) 158.5991 -DE/DX = 0.0 ! ! D36 D(6,2,12,9) -171.3133 -DE/DX = 0.0 ! ! D37 D(6,2,12,13) 68.4666 -DE/DX = 0.0 ! ! D38 D(6,2,12,14) -46.1423 -DE/DX = 0.0 ! ! D39 D(18,2,12,9) -69.4415 -DE/DX = 0.0 ! ! D40 D(18,2,12,13) 170.3384 -DE/DX = 0.0 ! ! D41 D(18,2,12,14) 55.7295 -DE/DX = 0.0 ! ! D42 D(22,2,12,9) -92.4292 -DE/DX = 0.0 ! ! D43 D(22,2,12,13) 147.3507 -DE/DX = 0.0 ! ! D44 D(22,2,12,14) 32.7418 -DE/DX = 0.0 ! ! D45 D(3,2,18,16) 54.7433 -DE/DX = 0.0 ! ! D46 D(3,2,18,20) -56.3718 -DE/DX = 0.0 ! ! D47 D(12,2,18,16) 175.6446 -DE/DX = 0.0 ! ! D48 D(12,2,18,20) 64.5295 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0015 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -165.4921 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 165.5119 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0183 -DE/DX = 0.0 ! ! D53 D(1,9,12,2) 0.1232 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) 119.0111 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) -124.6782 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) 124.9331 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.1791 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.1316 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) -118.745 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.1429 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.4536 -DE/DX = 0.0 ! ! D62 D(17,15,16,18) -9.1668 -DE/DX = 0.0 ! ! D63 D(17,15,16,19) 171.26 -DE/DX = 0.0 ! ! D64 D(16,15,17,20) 9.1718 -DE/DX = 0.0 ! ! D65 D(16,15,17,21) -171.2679 -DE/DX = 0.0 ! ! D66 D(15,16,18,2) -105.2602 -DE/DX = 0.0 ! ! D67 D(15,16,18,6) -127.0551 -DE/DX = 0.0 ! ! D68 D(15,16,18,20) 5.5418 -DE/DX = 0.0 ! ! D69 D(15,16,18,22) 160.4519 -DE/DX = 0.0 ! ! D70 D(19,16,18,2) 74.2607 -DE/DX = 0.0 ! ! D71 D(19,16,18,6) 52.4659 -DE/DX = 0.0 ! ! D72 D(19,16,18,20) -174.9372 -DE/DX = 0.0 ! ! D73 D(19,16,18,22) -20.0271 -DE/DX = 0.0 ! ! D74 D(15,17,20,1) 105.2919 -DE/DX = 0.0 ! ! D75 D(15,17,20,5) 127.0846 -DE/DX = 0.0 ! ! D76 D(15,17,20,18) -5.5563 -DE/DX = 0.0 ! ! D77 D(15,17,20,23) -160.4177 -DE/DX = 0.0 ! ! D78 D(21,17,20,1) -74.2146 -DE/DX = 0.0 ! ! D79 D(21,17,20,5) -52.4219 -DE/DX = 0.0 ! ! D80 D(21,17,20,18) 174.9372 -DE/DX = 0.0 ! ! D81 D(21,17,20,23) 20.0758 -DE/DX = 0.0 ! ! D82 D(2,18,20,1) 0.0527 -DE/DX = 0.0 ! ! D83 D(2,18,20,5) 1.3327 -DE/DX = 0.0 ! ! D84 D(2,18,20,17) 104.358 -DE/DX = 0.0 ! ! D85 D(2,18,20,23) -102.9448 -DE/DX = 0.0 ! ! D86 D(6,18,20,1) -1.1723 -DE/DX = 0.0 ! ! D87 D(6,18,20,5) 0.1077 -DE/DX = 0.0 ! ! D88 D(6,18,20,17) 103.133 -DE/DX = 0.0 ! ! D89 D(6,18,20,23) -104.1698 -DE/DX = 0.0 ! ! D90 D(16,18,20,1) -104.2967 -DE/DX = 0.0 ! ! D91 D(16,18,20,5) -103.0167 -DE/DX = 0.0 ! ! D92 D(16,18,20,17) 0.0086 -DE/DX = 0.0 ! ! D93 D(16,18,20,23) 152.7058 -DE/DX = 0.0 ! ! D94 D(22,18,20,1) 102.959 -DE/DX = 0.0 ! ! D95 D(22,18,20,5) 104.2391 -DE/DX = 0.0 ! ! D96 D(22,18,20,17) -152.7356 -DE/DX = 0.0 ! ! D97 D(22,18,20,23) -0.0384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320537 1.365237 0.296361 2 6 0 -1.321758 -1.365744 0.296556 3 6 0 -0.953589 -0.701891 1.462426 4 6 0 -0.952925 0.701146 1.462390 5 1 0 -1.166696 2.439824 0.231409 6 1 0 -1.168570 -2.440402 0.231342 7 1 0 -0.454039 -1.241836 2.262271 8 1 0 -0.452582 1.240573 2.262091 9 6 0 -2.401430 0.779283 -0.588921 10 1 0 -2.321599 1.176065 -1.606495 11 1 0 -3.363467 1.141776 -0.203276 12 6 0 -2.401020 -0.778960 -0.590120 13 1 0 -3.363829 -1.142541 -0.207432 14 1 0 -2.318647 -1.174252 -1.608073 15 8 0 2.058449 0.000936 0.401926 16 6 0 1.502511 -1.141215 -0.186715 17 6 0 1.501242 1.142181 -0.187144 18 6 0 0.381963 -0.697347 -1.044741 19 8 0 1.929899 -2.241455 0.039048 20 6 0 0.381063 0.696638 -1.044936 21 8 0 1.927254 2.243024 0.038254 22 1 0 0.011784 -1.344121 -1.828756 23 1 0 0.010487 1.342436 -1.829566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730982 0.000000 3 C 2.401537 1.391222 0.000000 4 C 1.391323 2.401508 1.403038 0.000000 5 H 1.087485 3.809284 3.381005 2.141031 0.000000 6 H 3.809227 1.087478 2.141075 3.381022 4.880227 7 H 3.378232 2.152283 1.086666 2.159602 4.264611 8 H 2.152437 3.378118 2.159546 1.086668 2.464109 9 C 1.515056 2.559474 2.915158 2.512399 2.225962 10 H 2.158419 3.328976 3.849214 3.393651 2.511729 11 H 2.114978 3.272013 3.461384 2.962990 2.588375 12 C 2.559468 1.515031 2.512755 2.915560 3.543874 13 H 3.273805 2.115155 2.965106 3.464094 4.225319 14 H 3.327476 2.158256 3.393298 3.848384 4.215713 15 O 3.645546 3.647562 3.269709 3.268524 4.047074 16 C 3.805952 2.874101 2.990836 3.484682 4.485904 17 C 2.871579 3.806964 3.485380 2.989717 2.996157 18 C 2.991875 2.269030 2.840705 3.165978 3.724077 19 O 4.862075 3.377343 3.565216 4.358380 5.616073 20 C 2.267497 2.992093 3.166077 2.840110 2.657689 21 O 3.374208 4.862716 4.358904 3.563843 3.106214 22 H 3.692130 2.509134 3.489453 3.993172 4.466692 23 H 2.508328 3.691817 3.993235 3.489468 2.614888 6 7 8 9 10 6 H 0.000000 7 H 2.464099 0.000000 8 H 4.264523 2.482409 0.000000 9 C 3.543890 4.000819 3.484117 0.000000 10 H 4.217340 4.929643 4.296900 1.095110 0.000000 11 H 4.223561 4.497255 3.815895 1.098015 1.748052 12 C 2.225786 3.484412 4.001254 1.558244 2.204870 13 H 2.587689 3.817876 4.500349 2.182923 2.901647 14 H 2.511824 4.296614 4.928666 2.204955 2.350320 15 O 4.050047 3.364217 3.361872 4.634450 4.959789 16 C 2.999555 3.136199 3.935982 4.369307 4.691416 17 C 4.487530 3.937803 3.134623 3.940047 4.077967 18 C 2.659094 3.454229 3.922644 3.183628 3.336839 19 O 3.110798 3.409562 4.768925 5.317858 5.697586 20 C 3.724416 3.923353 3.453586 2.820824 2.801711 21 O 5.617463 4.770855 3.407929 4.612309 4.679354 22 H 2.615162 4.118732 4.861204 3.445235 3.441717 23 H 4.466249 4.861828 4.119037 2.770142 2.348631 11 12 13 14 15 11 H 0.000000 12 C 2.182929 0.000000 13 H 2.284320 1.098017 0.000000 14 H 2.903290 1.095112 1.747915 0.000000 15 O 5.573594 4.634572 5.574940 4.957835 0.000000 16 C 5.374948 3.941005 4.866384 4.077082 1.400027 17 C 4.864735 4.368160 5.374875 4.687904 1.399973 18 C 4.256605 2.821053 3.863968 2.799657 2.321863 19 O 6.286867 4.614283 5.412202 4.679965 2.275197 20 C 3.863683 3.181861 4.255375 3.332535 2.321860 21 O 5.409511 5.316127 6.286332 5.693491 2.275177 22 H 4.496019 2.770425 3.750212 2.347012 3.312696 23 H 3.750820 3.442661 4.493600 3.436225 3.312601 16 17 18 19 20 16 C 0.000000 17 C 2.283396 0.000000 18 C 1.479478 2.317783 0.000000 19 O 1.201730 3.418172 2.440281 0.000000 20 C 2.317735 1.479565 1.393986 3.493752 0.000000 21 O 3.418200 1.201727 3.493792 4.484479 2.440351 22 H 2.227046 3.330926 1.081679 2.823662 2.217079 23 H 3.330708 2.227106 2.216903 4.474386 1.081677 21 22 23 21 O 0.000000 22 H 4.474635 0.000000 23 H 2.823793 2.686558 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 6 0 -1.310134 1.365084 0.297954 2 6 0 -1.311421 -1.365897 0.297772 3 6 0 -0.934546 -0.702218 1.460955 4 6 0 -0.933846 0.700819 1.461113 5 1 0 -1.156754 2.439677 0.232009 6 1 0 -1.158752 -2.440550 0.231265 7 1 0 -0.429054 -1.242289 2.256974 8 1 0 -0.427535 1.240120 2.257135 9 6 0 -2.397618 0.779282 -0.579319 10 1 0 -2.325374 1.176206 -1.597404 11 1 0 -3.356741 1.141743 -0.186454 12 6 0 -2.397257 -0.778961 -0.580741 13 1 0 -3.357192 -1.142573 -0.190930 14 1 0 -2.322493 -1.174111 -1.599337 15 8 0 2.069511 0.000686 0.378106 16 6 0 1.509167 -1.141368 -0.206531 17 6 0 1.507952 1.142028 -0.206628 18 6 0 0.382259 -0.697351 -1.056108 19 8 0 1.938200 -2.241650 0.015880 20 6 0 0.381392 0.696634 -1.056099 21 8 0 1.935663 2.242829 0.015740 22 1 0 0.006222 -1.344005 -1.837430 23 1 0 0.004987 1.342552 -1.837850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241195 0.8477058 0.6467230 ********************************************************************** 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 -- -19.20130 -19.14544 -19.14542 -10.32361 -10.32358 Alpha occ. eigenvalues -- -10.23151 -10.23147 -10.22563 -10.22507 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20930 -1.12097 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87276 -0.81558 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68413 -0.64119 -0.62295 -0.61482 -0.57388 Alpha occ. eigenvalues -- -0.53481 -0.50386 -0.49401 -0.48970 -0.47058 Alpha occ. eigenvalues -- -0.46069 -0.44483 -0.43823 -0.43493 -0.42616 Alpha occ. eigenvalues -- -0.42027 -0.39955 -0.38856 -0.38176 -0.36459 Alpha occ. eigenvalues -- -0.35777 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01824 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10260 0.10573 0.12022 0.13759 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16667 0.17508 0.17704 Alpha virt. eigenvalues -- 0.19840 0.21244 0.22065 0.22443 0.25426 Alpha virt. eigenvalues -- 0.27492 0.27655 0.30574 0.32446 0.38983 Alpha virt. eigenvalues -- 0.39923 0.42227 0.44296 0.45560 0.46121 Alpha virt. eigenvalues -- 0.48480 0.49905 0.52375 0.54086 0.54209 Alpha virt. eigenvalues -- 0.55881 0.56251 0.57120 0.59321 0.61790 Alpha virt. eigenvalues -- 0.62012 0.63278 0.64375 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70070 0.71689 0.72984 0.75263 0.77416 Alpha virt. eigenvalues -- 0.77522 0.78678 0.81831 0.82092 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83573 0.84458 0.85550 0.86017 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92056 Alpha virt. eigenvalues -- 0.94367 0.94390 0.97256 0.99760 1.03104 Alpha virt. eigenvalues -- 1.04348 1.04431 1.07565 1.07803 1.08169 Alpha virt. eigenvalues -- 1.14945 1.15947 1.18260 1.19675 1.23765 Alpha virt. eigenvalues -- 1.24284 1.31782 1.35065 1.35633 1.37406 Alpha virt. eigenvalues -- 1.38497 1.40378 1.43682 1.45298 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51619 1.52380 1.61583 1.63381 Alpha virt. eigenvalues -- 1.69145 1.71417 1.72028 1.73014 1.76305 Alpha virt. eigenvalues -- 1.77757 1.77920 1.79649 1.80455 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84879 1.85990 1.86536 1.89839 Alpha virt. eigenvalues -- 1.92888 1.95313 1.96031 1.98630 2.01079 Alpha virt. eigenvalues -- 2.04054 2.05352 2.07174 2.08690 2.08814 Alpha virt. eigenvalues -- 2.13510 2.14458 2.22479 2.22564 2.26004 Alpha virt. eigenvalues -- 2.26707 2.29476 2.29547 2.31466 2.37110 Alpha virt. eigenvalues -- 2.37561 2.38756 2.41454 2.42271 2.46732 Alpha virt. eigenvalues -- 2.52132 2.57997 2.58153 2.62353 2.64354 Alpha virt. eigenvalues -- 2.65799 2.67080 2.67362 2.69215 2.69769 Alpha virt. eigenvalues -- 2.72641 2.81356 2.83409 2.89748 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03257 3.08479 3.14585 3.23702 Alpha virt. eigenvalues -- 4.03889 4.09583 4.10946 4.17761 4.30272 Alpha virt. eigenvalues -- 4.34168 4.40753 4.41732 4.50910 4.54858 Alpha virt. eigenvalues -- 4.55477 4.74089 4.93961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989540 -0.021656 -0.042841 0.546294 0.364712 0.000227 2 C -0.021656 4.988982 0.546554 -0.042792 0.000228 0.364731 3 C -0.042841 0.546554 4.895744 0.512292 0.006673 -0.038220 4 C 0.546294 -0.042792 0.512292 4.896279 -0.038226 0.006671 5 H 0.364712 0.000228 0.006673 -0.038226 0.559442 -0.000004 6 H 0.000227 0.364731 -0.038220 0.006671 -0.000004 0.559511 7 H 0.005501 -0.047019 0.372204 -0.045399 -0.000121 -0.006574 8 H -0.047010 0.005499 -0.045380 0.372196 -0.006572 -0.000121 9 C 0.372823 -0.031985 -0.028349 -0.031234 -0.045621 0.004713 10 H -0.033833 0.001410 0.000742 0.003603 -0.001308 -0.000142 11 H -0.035620 0.001672 0.001675 -0.005830 -0.000715 -0.000094 12 C -0.031942 0.372830 -0.031209 -0.028397 0.004712 -0.045665 13 H 0.001690 -0.035578 -0.005792 0.001661 -0.000094 -0.000721 14 H 0.001391 -0.033852 0.003591 0.000744 -0.000143 -0.001295 15 O -0.002040 -0.002018 0.003572 0.003611 0.000071 0.000070 16 C 0.000232 -0.005487 -0.002560 -0.000914 -0.000021 -0.000205 17 C -0.005501 0.000233 -0.000910 -0.002573 -0.000209 -0.000021 18 C -0.018699 0.100654 -0.003686 -0.030036 0.001420 -0.013627 19 O 0.000023 -0.002588 -0.002267 0.000144 0.000000 0.002761 20 C 0.100776 -0.018680 -0.029991 -0.003790 -0.013693 0.001415 21 O -0.002608 0.000023 0.000144 -0.002282 0.002800 0.000000 22 H 0.000943 -0.009868 0.000290 0.000618 -0.000042 -0.000243 23 H -0.009916 0.000944 0.000617 0.000296 -0.000242 -0.000042 7 8 9 10 11 12 1 C 0.005501 -0.047010 0.372823 -0.033833 -0.035620 -0.031942 2 C -0.047019 0.005499 -0.031985 0.001410 0.001672 0.372830 3 C 0.372204 -0.045380 -0.028349 0.000742 0.001675 -0.031209 4 C -0.045399 0.372196 -0.031234 0.003603 -0.005830 -0.028397 5 H -0.000121 -0.006572 -0.045621 -0.001308 -0.000715 0.004712 6 H -0.006574 -0.000121 0.004713 -0.000142 -0.000094 -0.045665 7 H 0.557678 -0.006171 -0.000087 0.000012 -0.000002 0.005057 8 H -0.006171 0.557612 0.005055 -0.000151 -0.000088 -0.000086 9 C -0.000087 0.005055 5.061450 0.364462 0.375156 0.327536 10 H 0.000012 -0.000151 0.364462 0.587002 -0.037909 -0.029467 11 H -0.000002 -0.000088 0.375156 -0.037909 0.570705 -0.032130 12 C 0.005057 -0.000086 0.327536 -0.029467 -0.032130 5.061571 13 H -0.000088 -0.000002 -0.032122 0.004225 -0.011440 0.375138 14 H -0.000151 0.000013 -0.029458 -0.009550 0.004239 0.364424 15 O -0.000305 -0.000306 -0.000007 0.000000 0.000000 -0.000007 16 C 0.001548 -0.000066 0.000133 -0.000019 0.000002 0.000741 17 C -0.000065 0.001554 0.000743 0.000254 -0.000028 0.000133 18 C 0.000666 -0.000077 -0.010356 0.001194 0.000186 -0.012726 19 O 0.000298 0.000002 0.000000 0.000000 0.000000 0.000088 20 C -0.000077 0.000665 -0.012766 -0.005193 0.002104 -0.010376 21 O 0.000002 0.000300 0.000090 0.000004 -0.000001 0.000000 22 H -0.000073 0.000007 -0.000385 -0.000241 0.000014 -0.003145 23 H 0.000007 -0.000073 -0.003135 0.004555 0.000061 -0.000390 13 14 15 16 17 18 1 C 0.001690 0.001391 -0.002040 0.000232 -0.005501 -0.018699 2 C -0.035578 -0.033852 -0.002018 -0.005487 0.000233 0.100654 3 C -0.005792 0.003591 0.003572 -0.002560 -0.000910 -0.003686 4 C 0.001661 0.000744 0.003611 -0.000914 -0.002573 -0.030036 5 H -0.000094 -0.000143 0.000071 -0.000021 -0.000209 0.001420 6 H -0.000721 -0.001295 0.000070 -0.000205 -0.000021 -0.013627 7 H -0.000088 -0.000151 -0.000305 0.001548 -0.000065 0.000666 8 H -0.000002 0.000013 -0.000306 -0.000066 0.001554 -0.000077 9 C -0.032122 -0.029458 -0.000007 0.000133 0.000743 -0.010356 10 H 0.004225 -0.009550 0.000000 -0.000019 0.000254 0.001194 11 H -0.011440 0.004239 0.000000 0.000002 -0.000028 0.000186 12 C 0.375138 0.364424 -0.000007 0.000741 0.000133 -0.012726 13 H 0.570679 -0.037931 0.000000 -0.000028 0.000002 0.002099 14 H -0.037931 0.587075 0.000000 0.000256 -0.000019 -0.005218 15 O 0.000000 0.000000 8.360625 0.215527 0.215557 -0.099393 16 C -0.000028 0.000256 0.215527 4.305751 -0.025555 0.325490 17 C 0.000002 -0.000019 0.215557 -0.025555 4.305830 -0.030448 18 C 0.002099 -0.005218 -0.099393 0.325490 -0.030448 5.396966 19 O -0.000001 0.000004 -0.065091 0.610189 0.000057 -0.074188 20 C 0.000188 0.001204 -0.099396 -0.030449 0.325343 0.368405 21 O 0.000000 0.000000 -0.065086 0.000057 0.610116 0.003666 22 H 0.000061 0.004562 0.002654 -0.026625 0.003712 0.356125 23 H 0.000014 -0.000244 0.002654 0.003712 -0.026625 -0.030368 19 20 21 22 23 1 C 0.000023 0.100776 -0.002608 0.000943 -0.009916 2 C -0.002588 -0.018680 0.000023 -0.009868 0.000944 3 C -0.002267 -0.029991 0.000144 0.000290 0.000617 4 C 0.000144 -0.003790 -0.002282 0.000618 0.000296 5 H 0.000000 -0.013693 0.002800 -0.000042 -0.000242 6 H 0.002761 0.001415 0.000000 -0.000243 -0.000042 7 H 0.000298 -0.000077 0.000002 -0.000073 0.000007 8 H 0.000002 0.000665 0.000300 0.000007 -0.000073 9 C 0.000000 -0.012766 0.000090 -0.000385 -0.003135 10 H 0.000000 -0.005193 0.000004 -0.000241 0.004555 11 H 0.000000 0.002104 -0.000001 0.000014 0.000061 12 C 0.000088 -0.010376 0.000000 -0.003145 -0.000390 13 H -0.000001 0.000188 0.000000 0.000061 0.000014 14 H 0.000004 0.001204 0.000000 0.004562 -0.000244 15 O -0.065091 -0.099396 -0.065086 0.002654 0.002654 16 C 0.610189 -0.030449 0.000057 -0.026625 0.003712 17 C 0.000057 0.325343 0.610116 0.003712 -0.026625 18 C -0.074188 0.368405 0.003666 0.356125 -0.030368 19 O 7.984570 0.003665 -0.000027 0.000418 -0.000034 20 C 0.003665 5.397207 -0.074195 -0.030379 0.356128 21 O -0.000027 -0.074195 7.984688 -0.000034 0.000419 22 H 0.000418 -0.030379 -0.000034 0.527669 -0.002601 23 H -0.000034 0.356128 0.000419 -0.002601 0.527671 Mulliken atomic charges: 1 1 C -0.132486 2 C -0.132236 3 C -0.112894 4 C -0.112935 5 H 0.166954 6 H 0.166875 7 H 0.163162 8 H 0.163199 9 C -0.286656 10 H 0.150351 11 H 0.168043 12 C -0.286692 13 H 0.168042 14 H 0.150359 15 O -0.470693 16 C 0.628292 17 C 0.628420 18 C -0.228050 19 O -0.458023 20 C -0.228115 21 O -0.458074 22 H 0.176564 23 H 0.176593 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034468 2 C 0.034639 3 C 0.050268 4 C 0.050264 9 C 0.031739 12 C 0.031710 15 O -0.470693 16 C 0.628292 17 C 0.628420 18 C -0.051486 19 O -0.458023 20 C -0.051522 21 O -0.458074 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1919.9028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9141 Y= -0.0024 Z= -1.5515 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1763 YY= -82.0839 ZZ= -69.1615 XY= 0.0069 XZ= -0.6972 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7024 YY= -4.6100 ZZ= 8.3124 XY= 0.0069 XZ= -0.6972 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7860 YYY= -0.0347 ZZZ= 1.7559 XYY= -27.6187 XXY= 0.0216 XXZ= -9.5742 XZZ= 7.9231 YZZ= -0.0007 YYZ= -1.0060 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7763 YYYY= -846.8725 ZZZZ= -371.7548 XXXY= 0.0963 XXXZ= -3.5582 YYYX= 0.0114 YYYZ= 0.0014 ZZZX= 14.3604 ZZZY= -0.0132 XXYY= -393.4821 XXZZ= -282.8054 YYZZ= -183.2000 XXYZ= 0.0081 YYXZ= 1.2345 ZZXY= -0.0075 N-N= 8.133734145542D+02 E-N=-3.054117793741D+03 KE= 6.071007412812D+02 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\25-Mar-20 11\0\\# opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connect ivity\\Title Card Required\\0,1\C,-1.3205373554,1.3652371677,0.2963607 223\C,-1.3217575143,-1.365744414,0.2965562993\C,-0.9535893934,-0.70189 13068,1.4624255924\C,-0.9529251328,0.7011462471,1.4623896691\H,-1.1666 957089,2.4398243601,0.2314094578\H,-1.1685698154,-2.4404022678,0.23134 24712\H,-0.4540389493,-1.2418363917,2.2622708879\H,-0.4525815698,1.240 5725404,2.2620911485\C,-2.4014302137,0.7792834687,-0.5889210854\H,-2.3 215990706,1.1760652708,-1.6064950446\H,-3.3634668675,1.141775916,-0.20 32764874\C,-2.4010204915,-0.7789601697,-0.590119946\H,-3.3638294686,-1 .1425406873,-0.2074321039\H,-2.3186467658,-1.1742524267,-1.6080731298\ O,2.0584486595,0.0009357819,0.4019263162\C,1.5025107364,-1.141215442,- 0.1867148472\C,1.5012416234,1.1421805165,-0.18714411\C,0.3819634041,-0 .697347019,-1.0447407722\O,1.9298989912,-2.241454605,0.0390484064\C,0. 3810631686,0.6966384867,-1.0449356069\O,1.9272540266,2.243023867,0.038 2542022\H,0.0117841775,-1.3441211703,-1.8287560314\H,0.0104872599,1.34 24361073,-1.8295656885\\Version=EM64L-G09RevB.01\State=1-A\HF=-612.683 3966\RMSD=7.441e-09\RMSF=1.855e-05\Dipole=-2.3221646,-0.0010945,-0.627 7496\Quadrupole=-2.7443951,-3.4274074,6.1718025,0.0050861,-0.5849388,0 .0011877\PG=C01 [X(C10H10O3)]\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 1 hours 6 minutes 54.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 25 14:45:02 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-1.3205373554,1.3652371677,0.2963607223 C,0,-1.3217575143,-1.365744414,0.2965562993 C,0,-0.9535893934,-0.7018913068,1.4624255924 C,0,-0.9529251328,0.7011462471,1.4623896691 H,0,-1.1666957089,2.4398243601,0.2314094578 H,0,-1.1685698154,-2.4404022678,0.2313424712 H,0,-0.4540389493,-1.2418363917,2.2622708879 H,0,-0.4525815698,1.2405725404,2.2620911485 C,0,-2.4014302137,0.7792834687,-0.5889210854 H,0,-2.3215990706,1.1760652708,-1.6064950446 H,0,-3.3634668675,1.141775916,-0.2032764874 C,0,-2.4010204915,-0.7789601697,-0.590119946 H,0,-3.3638294686,-1.1425406873,-0.2074321039 H,0,-2.3186467658,-1.1742524267,-1.6080731298 O,0,2.0584486595,0.0009357819,0.4019263162 C,0,1.5025107364,-1.141215442,-0.1867148472 C,0,1.5012416234,1.1421805165,-0.18714411 C,0,0.3819634041,-0.697347019,-1.0447407722 O,0,1.9298989912,-2.241454605,0.0390484064 C,0,0.3810631686,0.6966384867,-1.0449356069 O,0,1.9272540266,2.243023867,0.0382542022 H,0,0.0117841775,-1.3441211703,-1.8287560314 H,0,0.0104872599,1.3424361073,-1.8295656885 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3913 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5151 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.2675 calculate D2E/DX2 analytically ! ! R5 R(1,23) 2.5083 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3912 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0875 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.515 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.269 calculate D2E/DX2 analytically ! ! R10 R(2,22) 2.5091 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.403 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.0867 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0867 calculate D2E/DX2 analytically ! ! R14 R(5,20) 2.6577 calculate D2E/DX2 analytically ! ! R15 R(6,18) 2.6591 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0951 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.098 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.098 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.4795 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.2017 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.4796 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.2017 calculate D2E/DX2 analytically ! ! R27 R(18,20) 1.394 calculate D2E/DX2 analytically ! ! R28 R(18,22) 1.0817 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 118.9683 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 119.5778 calculate D2E/DX2 analytically ! ! A3 A(4,1,20) 99.0171 calculate D2E/DX2 analytically ! ! A4 A(4,1,23) 124.4552 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 116.6279 calculate D2E/DX2 analytically ! ! A6 A(5,1,23) 83.298 calculate D2E/DX2 analytically ! ! A7 A(9,1,20) 94.3414 calculate D2E/DX2 analytically ! ! A8 A(9,1,23) 83.0976 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 118.9812 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 119.6143 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 98.9813 calculate D2E/DX2 analytically ! ! A12 A(3,2,22) 124.4069 calculate D2E/DX2 analytically ! ! A13 A(6,2,12) 116.6151 calculate D2E/DX2 analytically ! ! A14 A(6,2,22) 83.2727 calculate D2E/DX2 analytically ! ! A15 A(12,2,18) 94.2918 calculate D2E/DX2 analytically ! ! A16 A(12,2,22) 83.0815 calculate D2E/DX2 analytically ! ! A17 A(2,3,4) 118.5077 calculate D2E/DX2 analytically ! ! A18 A(2,3,7) 120.0916 calculate D2E/DX2 analytically ! ! A19 A(4,3,7) 119.7808 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 118.503 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 120.0975 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 119.7755 calculate D2E/DX2 analytically ! ! A23 A(1,9,10) 110.5371 calculate D2E/DX2 analytically ! ! A24 A(1,9,11) 106.9883 calculate D2E/DX2 analytically ! ! A25 A(1,9,12) 112.7689 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 105.7005 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 111.1977 calculate D2E/DX2 analytically ! ! A28 A(11,9,12) 109.3073 calculate D2E/DX2 analytically ! ! A29 A(2,12,9) 112.7708 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 107.0033 calculate D2E/DX2 analytically ! ! A31 A(2,12,14) 110.5259 calculate D2E/DX2 analytically ! ! A32 A(9,12,13) 109.3068 calculate D2E/DX2 analytically ! ! A33 A(9,12,14) 111.2044 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 105.6883 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.2734 calculate D2E/DX2 analytically ! ! A36 A(15,16,18) 107.4479 calculate D2E/DX2 analytically ! ! A37 A(15,16,19) 121.7826 calculate D2E/DX2 analytically ! ! A38 A(18,16,19) 130.7678 calculate D2E/DX2 analytically ! ! A39 A(15,17,20) 107.4458 calculate D2E/DX2 analytically ! ! A40 A(15,17,21) 121.7855 calculate D2E/DX2 analytically ! ! A41 A(20,17,21) 130.7669 calculate D2E/DX2 analytically ! ! A42 A(2,18,16) 97.9026 calculate D2E/DX2 analytically ! ! A43 A(2,18,20) 107.1079 calculate D2E/DX2 analytically ! ! A44 A(6,18,16) 88.0895 calculate D2E/DX2 analytically ! ! A45 A(6,18,20) 130.9346 calculate D2E/DX2 analytically ! ! A46 A(6,18,22) 75.8967 calculate D2E/DX2 analytically ! ! A47 A(16,18,20) 107.4929 calculate D2E/DX2 analytically ! ! A48 A(16,18,22) 120.011 calculate D2E/DX2 analytically ! ! A49 A(20,18,22) 126.6991 calculate D2E/DX2 analytically ! ! A50 A(1,20,17) 97.8404 calculate D2E/DX2 analytically ! ! A51 A(1,20,18) 107.1734 calculate D2E/DX2 analytically ! ! A52 A(5,20,17) 87.9927 calculate D2E/DX2 analytically ! ! A53 A(5,20,18) 131.0116 calculate D2E/DX2 analytically ! ! A54 A(5,20,23) 75.9511 calculate D2E/DX2 analytically ! ! A55 A(17,20,18) 107.4913 calculate D2E/DX2 analytically ! ! A56 A(17,20,23) 120.0093 calculate D2E/DX2 analytically ! ! A57 A(18,20,23) 126.6808 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -169.9664 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -4.5209 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 35.4456 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -159.1089 calculate D2E/DX2 analytically ! ! D5 D(20,1,4,3) -64.8193 calculate D2E/DX2 analytically ! ! D6 D(20,1,4,8) 100.6263 calculate D2E/DX2 analytically ! ! D7 D(23,1,4,3) -67.3716 calculate D2E/DX2 analytically ! ! D8 D(23,1,4,8) 98.074 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,10) -158.7908 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,11) 86.5885 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -33.6212 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,10) 46.0425 calculate D2E/DX2 analytically ! ! D13 D(5,1,9,11) -68.5782 calculate D2E/DX2 analytically ! ! D14 D(5,1,9,12) 171.2121 calculate D2E/DX2 analytically ! ! D15 D(20,1,9,10) -55.8574 calculate D2E/DX2 analytically ! ! D16 D(20,1,9,11) -170.478 calculate D2E/DX2 analytically ! ! D17 D(20,1,9,12) 69.3122 calculate D2E/DX2 analytically ! ! D18 D(23,1,9,10) -32.8763 calculate D2E/DX2 analytically ! ! D19 D(23,1,9,11) -147.497 calculate D2E/DX2 analytically ! ! D20 D(23,1,9,12) 92.2933 calculate D2E/DX2 analytically ! ! D21 D(4,1,20,17) -54.8301 calculate D2E/DX2 analytically ! ! D22 D(4,1,20,18) 56.2769 calculate D2E/DX2 analytically ! ! D23 D(9,1,20,17) -175.7118 calculate D2E/DX2 analytically ! ! D24 D(9,1,20,18) -64.6049 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 169.9381 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) 4.474 calculate D2E/DX2 analytically ! ! D27 D(12,2,3,4) -35.386 calculate D2E/DX2 analytically ! ! D28 D(12,2,3,7) 159.15 calculate D2E/DX2 analytically ! ! D29 D(18,2,3,4) 64.8083 calculate D2E/DX2 analytically ! ! D30 D(18,2,3,7) -100.6558 calculate D2E/DX2 analytically ! ! D31 D(22,2,3,4) 67.4029 calculate D2E/DX2 analytically ! ! D32 D(22,2,3,7) -98.0611 calculate D2E/DX2 analytically ! ! D33 D(3,2,12,9) 33.4281 calculate D2E/DX2 analytically ! ! D34 D(3,2,12,13) -86.7921 calculate D2E/DX2 analytically ! ! D35 D(3,2,12,14) 158.5991 calculate D2E/DX2 analytically ! ! D36 D(6,2,12,9) -171.3133 calculate D2E/DX2 analytically ! ! D37 D(6,2,12,13) 68.4666 calculate D2E/DX2 analytically ! ! D38 D(6,2,12,14) -46.1423 calculate D2E/DX2 analytically ! ! D39 D(18,2,12,9) -69.4415 calculate D2E/DX2 analytically ! ! D40 D(18,2,12,13) 170.3384 calculate D2E/DX2 analytically ! ! D41 D(18,2,12,14) 55.7295 calculate D2E/DX2 analytically ! ! D42 D(22,2,12,9) -92.4292 calculate D2E/DX2 analytically ! ! D43 D(22,2,12,13) 147.3507 calculate D2E/DX2 analytically ! ! D44 D(22,2,12,14) 32.7418 calculate D2E/DX2 analytically ! ! D45 D(3,2,18,16) 54.7433 calculate D2E/DX2 analytically ! ! D46 D(3,2,18,20) -56.3718 calculate D2E/DX2 analytically ! ! D47 D(12,2,18,16) 175.6446 calculate D2E/DX2 analytically ! ! D48 D(12,2,18,20) 64.5295 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) 0.0015 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) -165.4921 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) 165.5119 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) 0.0183 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,2) 0.1232 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) 119.0111 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) -124.6782 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) 124.9331 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -116.1791 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.1316 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) -118.745 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.1429 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 116.4536 calculate D2E/DX2 analytically ! ! D62 D(17,15,16,18) -9.1668 calculate D2E/DX2 analytically ! ! D63 D(17,15,16,19) 171.26 calculate D2E/DX2 analytically ! ! D64 D(16,15,17,20) 9.1718 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,21) -171.2679 calculate D2E/DX2 analytically ! ! D66 D(15,16,18,2) -105.2602 calculate D2E/DX2 analytically ! ! D67 D(15,16,18,6) -127.0551 calculate D2E/DX2 analytically ! ! D68 D(15,16,18,20) 5.5418 calculate D2E/DX2 analytically ! ! D69 D(15,16,18,22) 160.4519 calculate D2E/DX2 analytically ! ! D70 D(19,16,18,2) 74.2607 calculate D2E/DX2 analytically ! ! D71 D(19,16,18,6) 52.4659 calculate D2E/DX2 analytically ! ! D72 D(19,16,18,20) -174.9372 calculate D2E/DX2 analytically ! ! D73 D(19,16,18,22) -20.0271 calculate D2E/DX2 analytically ! ! D74 D(15,17,20,1) 105.2919 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,5) 127.0846 calculate D2E/DX2 analytically ! ! D76 D(15,17,20,18) -5.5563 calculate D2E/DX2 analytically ! ! D77 D(15,17,20,23) -160.4177 calculate D2E/DX2 analytically ! ! D78 D(21,17,20,1) -74.2146 calculate D2E/DX2 analytically ! ! D79 D(21,17,20,5) -52.4219 calculate D2E/DX2 analytically ! ! D80 D(21,17,20,18) 174.9372 calculate D2E/DX2 analytically ! ! D81 D(21,17,20,23) 20.0758 calculate D2E/DX2 analytically ! ! D82 D(2,18,20,1) 0.0527 calculate D2E/DX2 analytically ! ! D83 D(2,18,20,5) 1.3327 calculate D2E/DX2 analytically ! ! D84 D(2,18,20,17) 104.358 calculate D2E/DX2 analytically ! ! D85 D(2,18,20,23) -102.9448 calculate D2E/DX2 analytically ! ! D86 D(6,18,20,1) -1.1723 calculate D2E/DX2 analytically ! ! D87 D(6,18,20,5) 0.1077 calculate D2E/DX2 analytically ! ! D88 D(6,18,20,17) 103.133 calculate D2E/DX2 analytically ! ! D89 D(6,18,20,23) -104.1698 calculate D2E/DX2 analytically ! ! D90 D(16,18,20,1) -104.2967 calculate D2E/DX2 analytically ! ! D91 D(16,18,20,5) -103.0167 calculate D2E/DX2 analytically ! ! D92 D(16,18,20,17) 0.0086 calculate D2E/DX2 analytically ! ! D93 D(16,18,20,23) 152.7058 calculate D2E/DX2 analytically ! ! D94 D(22,18,20,1) 102.959 calculate D2E/DX2 analytically ! ! D95 D(22,18,20,5) 104.2391 calculate D2E/DX2 analytically ! ! D96 D(22,18,20,17) -152.7356 calculate D2E/DX2 analytically ! ! D97 D(22,18,20,23) -0.0384 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320537 1.365237 0.296361 2 6 0 -1.321758 -1.365744 0.296556 3 6 0 -0.953589 -0.701891 1.462426 4 6 0 -0.952925 0.701146 1.462390 5 1 0 -1.166696 2.439824 0.231409 6 1 0 -1.168570 -2.440402 0.231342 7 1 0 -0.454039 -1.241836 2.262271 8 1 0 -0.452582 1.240573 2.262091 9 6 0 -2.401430 0.779283 -0.588921 10 1 0 -2.321599 1.176065 -1.606495 11 1 0 -3.363467 1.141776 -0.203276 12 6 0 -2.401020 -0.778960 -0.590120 13 1 0 -3.363829 -1.142541 -0.207432 14 1 0 -2.318647 -1.174252 -1.608073 15 8 0 2.058449 0.000936 0.401926 16 6 0 1.502511 -1.141215 -0.186715 17 6 0 1.501242 1.142181 -0.187144 18 6 0 0.381963 -0.697347 -1.044741 19 8 0 1.929899 -2.241455 0.039048 20 6 0 0.381063 0.696638 -1.044936 21 8 0 1.927254 2.243024 0.038254 22 1 0 0.011784 -1.344121 -1.828756 23 1 0 0.010487 1.342436 -1.829566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730982 0.000000 3 C 2.401537 1.391222 0.000000 4 C 1.391323 2.401508 1.403038 0.000000 5 H 1.087485 3.809284 3.381005 2.141031 0.000000 6 H 3.809227 1.087478 2.141075 3.381022 4.880227 7 H 3.378232 2.152283 1.086666 2.159602 4.264611 8 H 2.152437 3.378118 2.159546 1.086668 2.464109 9 C 1.515056 2.559474 2.915158 2.512399 2.225962 10 H 2.158419 3.328976 3.849214 3.393651 2.511729 11 H 2.114978 3.272013 3.461384 2.962990 2.588375 12 C 2.559468 1.515031 2.512755 2.915560 3.543874 13 H 3.273805 2.115155 2.965106 3.464094 4.225319 14 H 3.327476 2.158256 3.393298 3.848384 4.215713 15 O 3.645546 3.647562 3.269709 3.268524 4.047074 16 C 3.805952 2.874101 2.990836 3.484682 4.485904 17 C 2.871579 3.806964 3.485380 2.989717 2.996157 18 C 2.991875 2.269030 2.840705 3.165978 3.724077 19 O 4.862075 3.377343 3.565216 4.358380 5.616073 20 C 2.267497 2.992093 3.166077 2.840110 2.657689 21 O 3.374208 4.862716 4.358904 3.563843 3.106214 22 H 3.692130 2.509134 3.489453 3.993172 4.466692 23 H 2.508328 3.691817 3.993235 3.489468 2.614888 6 7 8 9 10 6 H 0.000000 7 H 2.464099 0.000000 8 H 4.264523 2.482409 0.000000 9 C 3.543890 4.000819 3.484117 0.000000 10 H 4.217340 4.929643 4.296900 1.095110 0.000000 11 H 4.223561 4.497255 3.815895 1.098015 1.748052 12 C 2.225786 3.484412 4.001254 1.558244 2.204870 13 H 2.587689 3.817876 4.500349 2.182923 2.901647 14 H 2.511824 4.296614 4.928666 2.204955 2.350320 15 O 4.050047 3.364217 3.361872 4.634450 4.959789 16 C 2.999555 3.136199 3.935982 4.369307 4.691416 17 C 4.487530 3.937803 3.134623 3.940047 4.077967 18 C 2.659094 3.454229 3.922644 3.183628 3.336839 19 O 3.110798 3.409562 4.768925 5.317858 5.697586 20 C 3.724416 3.923353 3.453586 2.820824 2.801711 21 O 5.617463 4.770855 3.407929 4.612309 4.679354 22 H 2.615162 4.118732 4.861204 3.445235 3.441717 23 H 4.466249 4.861828 4.119037 2.770142 2.348631 11 12 13 14 15 11 H 0.000000 12 C 2.182929 0.000000 13 H 2.284320 1.098017 0.000000 14 H 2.903290 1.095112 1.747915 0.000000 15 O 5.573594 4.634572 5.574940 4.957835 0.000000 16 C 5.374948 3.941005 4.866384 4.077082 1.400027 17 C 4.864735 4.368160 5.374875 4.687904 1.399973 18 C 4.256605 2.821053 3.863968 2.799657 2.321863 19 O 6.286867 4.614283 5.412202 4.679965 2.275197 20 C 3.863683 3.181861 4.255375 3.332535 2.321860 21 O 5.409511 5.316127 6.286332 5.693491 2.275177 22 H 4.496019 2.770425 3.750212 2.347012 3.312696 23 H 3.750820 3.442661 4.493600 3.436225 3.312601 16 17 18 19 20 16 C 0.000000 17 C 2.283396 0.000000 18 C 1.479478 2.317783 0.000000 19 O 1.201730 3.418172 2.440281 0.000000 20 C 2.317735 1.479565 1.393986 3.493752 0.000000 21 O 3.418200 1.201727 3.493792 4.484479 2.440351 22 H 2.227046 3.330926 1.081679 2.823662 2.217079 23 H 3.330708 2.227106 2.216903 4.474386 1.081677 21 22 23 21 O 0.000000 22 H 4.474635 0.000000 23 H 2.823793 2.686558 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 6 0 -1.310134 1.365084 0.297954 2 6 0 -1.311421 -1.365897 0.297772 3 6 0 -0.934546 -0.702218 1.460955 4 6 0 -0.933846 0.700819 1.461113 5 1 0 -1.156754 2.439677 0.232009 6 1 0 -1.158752 -2.440550 0.231265 7 1 0 -0.429054 -1.242289 2.256974 8 1 0 -0.427535 1.240120 2.257135 9 6 0 -2.397618 0.779282 -0.579319 10 1 0 -2.325374 1.176206 -1.597404 11 1 0 -3.356741 1.141743 -0.186454 12 6 0 -2.397257 -0.778961 -0.580741 13 1 0 -3.357192 -1.142573 -0.190930 14 1 0 -2.322493 -1.174111 -1.599337 15 8 0 2.069511 0.000686 0.378106 16 6 0 1.509167 -1.141368 -0.206531 17 6 0 1.507952 1.142028 -0.206628 18 6 0 0.382259 -0.697351 -1.056108 19 8 0 1.938200 -2.241650 0.015880 20 6 0 0.381392 0.696634 -1.056099 21 8 0 1.935663 2.242829 0.015740 22 1 0 0.006222 -1.344005 -1.837430 23 1 0 0.004987 1.342552 -1.837850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241195 0.8477058 0.6467230 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 813.3734145542 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=274985742. SCF Done: E(RB3LYP) = -612.683396614 A.U. after 1 cycles Convg = 0.6310D-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= 1.76D+02 8.45D+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= 3.25D+01 6.87D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.50D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.76D-15 1.12D-08. Inverted reduced A of dimension 413 with in-core refinement. Isotropic polarizability for W= 0.000000 110.24 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 -- -19.20130 -19.14544 -19.14542 -10.32361 -10.32358 Alpha occ. eigenvalues -- -10.23151 -10.23147 -10.22563 -10.22507 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20930 -1.12097 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87276 -0.81558 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68413 -0.64119 -0.62295 -0.61482 -0.57388 Alpha occ. eigenvalues -- -0.53481 -0.50386 -0.49401 -0.48970 -0.47058 Alpha occ. eigenvalues -- -0.46069 -0.44483 -0.43823 -0.43493 -0.42616 Alpha occ. eigenvalues -- -0.42027 -0.39955 -0.38856 -0.38176 -0.36459 Alpha occ. eigenvalues -- -0.35777 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01824 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10260 0.10573 0.12022 0.13759 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16667 0.17508 0.17704 Alpha virt. eigenvalues -- 0.19840 0.21244 0.22065 0.22443 0.25426 Alpha virt. eigenvalues -- 0.27492 0.27655 0.30574 0.32446 0.38983 Alpha virt. eigenvalues -- 0.39923 0.42227 0.44296 0.45560 0.46121 Alpha virt. eigenvalues -- 0.48480 0.49905 0.52375 0.54086 0.54209 Alpha virt. eigenvalues -- 0.55881 0.56251 0.57120 0.59321 0.61790 Alpha virt. eigenvalues -- 0.62012 0.63278 0.64375 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70070 0.71689 0.72984 0.75263 0.77416 Alpha virt. eigenvalues -- 0.77522 0.78678 0.81831 0.82092 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83573 0.84458 0.85550 0.86017 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92056 Alpha virt. eigenvalues -- 0.94367 0.94390 0.97256 0.99760 1.03104 Alpha virt. eigenvalues -- 1.04348 1.04431 1.07565 1.07803 1.08169 Alpha virt. eigenvalues -- 1.14945 1.15947 1.18260 1.19675 1.23765 Alpha virt. eigenvalues -- 1.24284 1.31782 1.35065 1.35633 1.37406 Alpha virt. eigenvalues -- 1.38497 1.40378 1.43682 1.45298 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51619 1.52380 1.61583 1.63381 Alpha virt. eigenvalues -- 1.69145 1.71417 1.72028 1.73014 1.76305 Alpha virt. eigenvalues -- 1.77757 1.77920 1.79649 1.80455 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84879 1.85990 1.86536 1.89839 Alpha virt. eigenvalues -- 1.92888 1.95313 1.96031 1.98630 2.01079 Alpha virt. eigenvalues -- 2.04054 2.05352 2.07174 2.08690 2.08814 Alpha virt. eigenvalues -- 2.13510 2.14458 2.22479 2.22564 2.26004 Alpha virt. eigenvalues -- 2.26707 2.29476 2.29547 2.31466 2.37110 Alpha virt. eigenvalues -- 2.37561 2.38756 2.41454 2.42271 2.46732 Alpha virt. eigenvalues -- 2.52132 2.57997 2.58153 2.62353 2.64354 Alpha virt. eigenvalues -- 2.65799 2.67080 2.67362 2.69215 2.69769 Alpha virt. eigenvalues -- 2.72641 2.81356 2.83409 2.89748 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03257 3.08479 3.14585 3.23702 Alpha virt. eigenvalues -- 4.03889 4.09583 4.10946 4.17761 4.30272 Alpha virt. eigenvalues -- 4.34168 4.40753 4.41732 4.50910 4.54858 Alpha virt. eigenvalues -- 4.55477 4.74089 4.93961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989539 -0.021656 -0.042841 0.546294 0.364712 0.000227 2 C -0.021656 4.988982 0.546554 -0.042792 0.000228 0.364731 3 C -0.042841 0.546554 4.895744 0.512292 0.006673 -0.038220 4 C 0.546294 -0.042792 0.512292 4.896280 -0.038226 0.006671 5 H 0.364712 0.000228 0.006673 -0.038226 0.559442 -0.000004 6 H 0.000227 0.364731 -0.038220 0.006671 -0.000004 0.559511 7 H 0.005501 -0.047019 0.372204 -0.045399 -0.000121 -0.006574 8 H -0.047010 0.005499 -0.045380 0.372196 -0.006572 -0.000121 9 C 0.372823 -0.031985 -0.028349 -0.031234 -0.045621 0.004713 10 H -0.033833 0.001410 0.000742 0.003603 -0.001308 -0.000142 11 H -0.035620 0.001672 0.001675 -0.005830 -0.000715 -0.000094 12 C -0.031942 0.372830 -0.031209 -0.028397 0.004712 -0.045665 13 H 0.001690 -0.035578 -0.005792 0.001661 -0.000094 -0.000721 14 H 0.001391 -0.033852 0.003591 0.000744 -0.000143 -0.001295 15 O -0.002040 -0.002018 0.003572 0.003611 0.000071 0.000070 16 C 0.000232 -0.005487 -0.002560 -0.000914 -0.000021 -0.000205 17 C -0.005501 0.000233 -0.000910 -0.002573 -0.000209 -0.000021 18 C -0.018699 0.100654 -0.003686 -0.030036 0.001420 -0.013627 19 O 0.000023 -0.002588 -0.002267 0.000144 0.000000 0.002761 20 C 0.100776 -0.018680 -0.029991 -0.003790 -0.013693 0.001415 21 O -0.002608 0.000023 0.000144 -0.002282 0.002800 0.000000 22 H 0.000943 -0.009868 0.000290 0.000618 -0.000042 -0.000243 23 H -0.009916 0.000944 0.000617 0.000296 -0.000242 -0.000042 7 8 9 10 11 12 1 C 0.005501 -0.047010 0.372823 -0.033833 -0.035620 -0.031942 2 C -0.047019 0.005499 -0.031985 0.001410 0.001672 0.372830 3 C 0.372204 -0.045380 -0.028349 0.000742 0.001675 -0.031209 4 C -0.045399 0.372196 -0.031234 0.003603 -0.005830 -0.028397 5 H -0.000121 -0.006572 -0.045621 -0.001308 -0.000715 0.004712 6 H -0.006574 -0.000121 0.004713 -0.000142 -0.000094 -0.045665 7 H 0.557678 -0.006171 -0.000087 0.000012 -0.000002 0.005057 8 H -0.006171 0.557612 0.005055 -0.000151 -0.000088 -0.000086 9 C -0.000087 0.005055 5.061450 0.364462 0.375156 0.327536 10 H 0.000012 -0.000151 0.364462 0.587002 -0.037909 -0.029467 11 H -0.000002 -0.000088 0.375156 -0.037909 0.570705 -0.032130 12 C 0.005057 -0.000086 0.327536 -0.029467 -0.032130 5.061570 13 H -0.000088 -0.000002 -0.032122 0.004225 -0.011440 0.375138 14 H -0.000151 0.000013 -0.029458 -0.009550 0.004239 0.364424 15 O -0.000305 -0.000306 -0.000007 0.000000 0.000000 -0.000007 16 C 0.001548 -0.000066 0.000133 -0.000019 0.000002 0.000741 17 C -0.000065 0.001554 0.000743 0.000254 -0.000028 0.000133 18 C 0.000666 -0.000077 -0.010356 0.001194 0.000186 -0.012726 19 O 0.000298 0.000002 0.000000 0.000000 0.000000 0.000088 20 C -0.000077 0.000665 -0.012766 -0.005193 0.002104 -0.010376 21 O 0.000002 0.000300 0.000090 0.000004 -0.000001 0.000000 22 H -0.000073 0.000007 -0.000385 -0.000241 0.000014 -0.003145 23 H 0.000007 -0.000073 -0.003135 0.004555 0.000061 -0.000390 13 14 15 16 17 18 1 C 0.001690 0.001391 -0.002040 0.000232 -0.005501 -0.018699 2 C -0.035578 -0.033852 -0.002018 -0.005487 0.000233 0.100654 3 C -0.005792 0.003591 0.003572 -0.002560 -0.000910 -0.003686 4 C 0.001661 0.000744 0.003611 -0.000914 -0.002573 -0.030036 5 H -0.000094 -0.000143 0.000071 -0.000021 -0.000209 0.001420 6 H -0.000721 -0.001295 0.000070 -0.000205 -0.000021 -0.013627 7 H -0.000088 -0.000151 -0.000305 0.001548 -0.000065 0.000666 8 H -0.000002 0.000013 -0.000306 -0.000066 0.001554 -0.000077 9 C -0.032122 -0.029458 -0.000007 0.000133 0.000743 -0.010356 10 H 0.004225 -0.009550 0.000000 -0.000019 0.000254 0.001194 11 H -0.011440 0.004239 0.000000 0.000002 -0.000028 0.000186 12 C 0.375138 0.364424 -0.000007 0.000741 0.000133 -0.012726 13 H 0.570679 -0.037931 0.000000 -0.000028 0.000002 0.002099 14 H -0.037931 0.587075 0.000000 0.000256 -0.000019 -0.005218 15 O 0.000000 0.000000 8.360626 0.215527 0.215557 -0.099393 16 C -0.000028 0.000256 0.215527 4.305752 -0.025555 0.325489 17 C 0.000002 -0.000019 0.215557 -0.025555 4.305829 -0.030448 18 C 0.002099 -0.005218 -0.099393 0.325489 -0.030448 5.396969 19 O -0.000001 0.000004 -0.065091 0.610189 0.000057 -0.074188 20 C 0.000188 0.001204 -0.099396 -0.030449 0.325343 0.368405 21 O 0.000000 0.000000 -0.065086 0.000057 0.610116 0.003666 22 H 0.000061 0.004562 0.002654 -0.026625 0.003712 0.356125 23 H 0.000014 -0.000244 0.002654 0.003712 -0.026625 -0.030368 19 20 21 22 23 1 C 0.000023 0.100776 -0.002608 0.000943 -0.009916 2 C -0.002588 -0.018680 0.000023 -0.009868 0.000944 3 C -0.002267 -0.029991 0.000144 0.000290 0.000617 4 C 0.000144 -0.003790 -0.002282 0.000618 0.000296 5 H 0.000000 -0.013693 0.002800 -0.000042 -0.000242 6 H 0.002761 0.001415 0.000000 -0.000243 -0.000042 7 H 0.000298 -0.000077 0.000002 -0.000073 0.000007 8 H 0.000002 0.000665 0.000300 0.000007 -0.000073 9 C 0.000000 -0.012766 0.000090 -0.000385 -0.003135 10 H 0.000000 -0.005193 0.000004 -0.000241 0.004555 11 H 0.000000 0.002104 -0.000001 0.000014 0.000061 12 C 0.000088 -0.010376 0.000000 -0.003145 -0.000390 13 H -0.000001 0.000188 0.000000 0.000061 0.000014 14 H 0.000004 0.001204 0.000000 0.004562 -0.000244 15 O -0.065091 -0.099396 -0.065086 0.002654 0.002654 16 C 0.610189 -0.030449 0.000057 -0.026625 0.003712 17 C 0.000057 0.325343 0.610116 0.003712 -0.026625 18 C -0.074188 0.368405 0.003666 0.356125 -0.030368 19 O 7.984568 0.003665 -0.000027 0.000418 -0.000034 20 C 0.003665 5.397206 -0.074195 -0.030379 0.356128 21 O -0.000027 -0.074195 7.984689 -0.000034 0.000419 22 H 0.000418 -0.030379 -0.000034 0.527669 -0.002601 23 H -0.000034 0.356128 0.000419 -0.002601 0.527671 Mulliken atomic charges: 1 1 C -0.132486 2 C -0.132237 3 C -0.112893 4 C -0.112936 5 H 0.166954 6 H 0.166875 7 H 0.163162 8 H 0.163199 9 C -0.286656 10 H 0.150351 11 H 0.168043 12 C -0.286690 13 H 0.168042 14 H 0.150359 15 O -0.470693 16 C 0.628291 17 C 0.628421 18 C -0.228052 19 O -0.458022 20 C -0.228114 21 O -0.458074 22 H 0.176564 23 H 0.176593 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034468 2 C 0.034638 3 C 0.050268 4 C 0.050264 9 C 0.031738 12 C 0.031710 15 O -0.470693 16 C 0.628291 17 C 0.628421 18 C -0.051488 19 O -0.458022 20 C -0.051521 21 O -0.458074 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.114263 2 C 0.114803 3 C -0.096300 4 C -0.096258 5 H 0.003914 6 H 0.003785 7 H 0.048026 8 H 0.048081 9 C 0.074920 10 H -0.020127 11 H -0.024444 12 C 0.074620 13 H -0.024359 14 H -0.020064 15 O -0.751961 16 C 1.079632 17 C 1.079540 18 C -0.141176 19 O -0.706727 20 C -0.140563 21 O -0.706611 22 H 0.043527 23 H 0.043478 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.118177 2 C 0.118588 3 C -0.048274 4 C -0.048177 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.030350 10 H 0.000000 11 H 0.000000 12 C 0.030197 13 H 0.000000 14 H 0.000000 15 O -0.751961 16 C 1.079632 17 C 1.079540 18 C -0.097649 19 O -0.706727 20 C -0.097085 21 O -0.706611 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1919.9027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9141 Y= -0.0024 Z= -1.5515 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1763 YY= -82.0839 ZZ= -69.1615 XY= 0.0069 XZ= -0.6972 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7024 YY= -4.6100 ZZ= 8.3124 XY= 0.0069 XZ= -0.6972 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7860 YYY= -0.0347 ZZZ= 1.7559 XYY= -27.6187 XXY= 0.0216 XXZ= -9.5742 XZZ= 7.9231 YZZ= -0.0007 YYZ= -1.0060 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7763 YYYY= -846.8725 ZZZZ= -371.7548 XXXY= 0.0962 XXXZ= -3.5582 YYYX= 0.0113 YYYZ= 0.0014 ZZZX= 14.3603 ZZZY= -0.0132 XXYY= -393.4821 XXZZ= -282.8054 YYZZ= -183.2000 XXYZ= 0.0081 YYXZ= 1.2345 ZZXY= -0.0075 N-N= 8.133734145542D+02 E-N=-3.054117794893D+03 KE= 6.071007404296D+02 Exact polarizability: 116.719 -0.007 120.931 -1.903 0.006 93.074 Approx polarizability: 182.100 -0.031 232.672 -16.779 0.034 170.746 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 --- -447.0628 -14.4365 -0.0008 -0.0004 0.0006 3.8969 Low frequencies --- 11.4138 59.5946 118.3029 ****** 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 -- -447.0622 59.5799 118.2819 Red. masses -- 7.5750 4.5312 6.0175 Frc consts -- 0.8920 0.0095 0.0496 IR Inten -- 1.4459 1.2842 0.2333 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.24 -0.05 0.03 -0.15 0.18 0.02 -0.08 2 6 0.28 0.09 -0.24 0.05 0.02 0.15 -0.19 0.02 0.08 3 6 0.01 0.06 0.02 0.04 0.16 0.07 -0.10 0.04 0.04 4 6 0.01 -0.06 0.02 -0.04 0.16 -0.07 0.09 0.04 -0.04 5 1 0.16 -0.07 -0.14 -0.12 0.03 -0.23 0.32 0.00 -0.13 6 1 0.16 0.07 -0.14 0.12 0.03 0.23 -0.32 0.00 0.14 7 1 -0.23 -0.01 0.12 0.09 0.27 0.11 -0.19 0.01 0.08 8 1 -0.23 0.01 0.12 -0.09 0.27 -0.11 0.18 0.01 -0.08 9 6 0.01 0.00 -0.01 0.01 -0.11 -0.12 0.04 0.12 0.03 10 1 -0.13 -0.01 -0.02 0.08 -0.27 -0.18 -0.07 0.15 0.03 11 1 0.10 0.02 0.17 -0.02 -0.04 -0.25 0.11 0.16 0.17 12 6 0.01 0.00 -0.01 -0.01 -0.11 0.12 -0.04 0.12 -0.03 13 1 0.10 -0.02 0.17 0.02 -0.04 0.25 -0.11 0.16 -0.17 14 1 -0.13 0.01 -0.02 -0.08 -0.27 0.18 0.07 0.15 -0.03 15 8 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 16 6 -0.04 -0.01 0.02 -0.01 -0.03 -0.10 0.10 -0.05 -0.02 17 6 -0.04 0.01 0.02 0.01 -0.03 0.10 -0.10 -0.05 0.02 18 6 -0.27 -0.08 0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 19 8 0.01 0.00 -0.01 0.00 -0.04 -0.20 0.28 0.00 -0.10 20 6 -0.27 0.08 0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 21 8 0.01 0.00 -0.01 0.00 -0.04 0.20 -0.28 0.00 0.10 22 1 0.13 0.07 -0.08 -0.08 0.10 -0.04 0.03 -0.20 0.07 23 1 0.13 -0.07 -0.08 0.08 0.10 0.04 -0.03 -0.20 -0.07 4 5 6 A A A Frequencies -- 126.1324 164.6027 175.4556 Red. masses -- 6.9819 4.9134 15.1531 Frc consts -- 0.0654 0.0784 0.2748 IR Inten -- 4.0364 0.0021 2.3898 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 0.23 -0.13 -0.12 0.02 0.00 0.00 2 6 0.14 0.00 -0.05 -0.23 -0.13 0.12 0.01 0.00 0.00 3 6 0.26 0.00 -0.09 -0.07 -0.11 0.04 0.05 0.00 -0.01 4 6 0.27 0.00 -0.09 0.07 -0.11 -0.04 0.05 0.00 -0.01 5 1 0.16 -0.01 -0.08 0.25 -0.14 -0.09 -0.01 0.01 0.01 6 1 0.14 0.01 -0.08 -0.25 -0.14 0.09 -0.01 -0.01 0.01 7 1 0.36 0.00 -0.15 -0.11 -0.13 0.05 0.07 0.00 -0.02 8 1 0.37 0.00 -0.16 0.11 -0.13 -0.05 0.07 0.00 -0.02 9 6 0.05 0.00 0.07 0.14 -0.05 -0.08 0.00 0.00 0.02 10 1 -0.06 0.00 0.06 0.23 -0.18 -0.13 -0.01 0.00 0.02 11 1 0.09 0.00 0.17 0.19 0.16 -0.15 0.01 0.00 0.04 12 6 0.04 0.00 0.06 -0.14 -0.05 0.08 0.00 0.00 0.02 13 1 0.08 0.00 0.16 -0.19 0.16 0.15 0.01 0.00 0.04 14 1 -0.06 0.01 0.06 -0.23 -0.18 0.13 -0.02 0.00 0.02 15 8 -0.20 0.00 0.08 0.00 0.07 0.00 -0.53 0.00 0.55 16 6 -0.11 -0.01 0.01 -0.04 0.07 -0.02 -0.08 0.02 0.06 17 6 -0.12 0.01 0.01 0.04 0.07 0.02 -0.08 -0.02 0.06 18 6 0.03 0.00 -0.17 0.05 0.10 -0.08 0.00 0.00 -0.03 19 8 -0.20 -0.01 0.15 -0.08 0.07 0.03 0.26 0.08 -0.30 20 6 0.03 0.00 -0.17 -0.05 0.10 0.08 0.00 0.00 -0.03 21 8 -0.21 0.01 0.15 0.08 0.07 -0.03 0.26 -0.08 -0.31 22 1 0.06 -0.02 -0.17 -0.02 0.13 -0.06 0.09 0.02 -0.09 23 1 0.06 0.01 -0.17 0.02 0.13 0.06 0.09 -0.02 -0.09 7 8 9 A A A Frequencies -- 208.6175 242.3196 365.1824 Red. masses -- 1.9734 3.9026 3.2793 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0720 2.7866 0.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.07 0.08 0.01 0.10 -0.10 0.02 0.05 2 6 -0.05 -0.02 0.07 0.08 -0.01 0.10 -0.10 -0.02 0.05 3 6 -0.05 0.04 0.04 -0.07 0.00 0.15 0.17 0.00 -0.06 4 6 0.05 0.04 -0.04 -0.07 0.00 0.15 0.17 0.00 -0.06 5 1 0.03 -0.02 -0.13 0.10 0.00 0.12 -0.17 0.03 0.08 6 1 -0.03 -0.02 0.13 0.10 0.00 0.12 -0.17 -0.03 0.08 7 1 -0.11 0.05 0.08 -0.20 0.00 0.23 0.36 -0.01 -0.19 8 1 0.11 0.05 -0.08 -0.20 0.00 0.23 0.36 0.01 -0.19 9 6 -0.09 -0.05 0.11 0.23 0.00 -0.08 0.03 0.00 -0.11 10 1 -0.40 0.09 0.14 0.40 0.00 -0.06 0.23 0.00 -0.09 11 1 -0.03 -0.22 0.42 0.15 -0.02 -0.25 -0.04 0.01 -0.30 12 6 0.09 -0.05 -0.11 0.23 0.00 -0.08 0.03 0.00 -0.11 13 1 0.03 -0.22 -0.42 0.15 0.01 -0.25 -0.04 -0.01 -0.31 14 1 0.40 0.09 -0.14 0.40 0.00 -0.06 0.23 0.00 -0.09 15 8 0.00 0.00 0.00 -0.07 0.00 -0.02 0.05 0.00 0.02 16 6 -0.02 0.01 -0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 17 6 0.02 0.01 0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 18 6 0.02 0.03 -0.03 -0.03 0.01 -0.04 -0.09 0.01 0.15 19 8 -0.05 0.00 0.00 -0.10 -0.02 -0.06 -0.04 -0.02 -0.06 20 6 -0.02 0.03 0.03 -0.03 -0.01 -0.04 -0.09 -0.01 0.15 21 8 0.05 0.00 0.00 -0.10 0.02 -0.06 -0.04 0.02 -0.06 22 1 -0.01 0.04 -0.02 -0.07 -0.01 0.00 -0.11 0.00 0.18 23 1 0.01 0.04 0.02 -0.07 0.01 0.00 -0.11 0.00 0.18 10 11 12 A A A Frequencies -- 409.0886 414.7920 537.5185 Red. masses -- 9.1831 6.2831 4.5711 Frc consts -- 0.9055 0.6369 0.7781 IR Inten -- 7.9950 1.0993 0.4757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.06 0.02 -0.02 0.03 0.13 0.03 0.09 2 6 -0.05 0.00 0.06 -0.02 -0.02 -0.03 -0.13 0.03 -0.09 3 6 0.06 0.00 0.02 -0.11 -0.02 0.03 0.06 0.16 -0.20 4 6 0.06 0.00 0.02 0.11 -0.02 -0.03 -0.06 0.16 0.20 5 1 -0.12 0.02 0.11 0.04 -0.03 -0.04 -0.06 0.05 -0.08 6 1 -0.12 -0.02 0.11 -0.04 -0.03 0.04 0.05 0.05 0.08 7 1 0.10 -0.02 -0.01 -0.23 -0.07 0.07 0.23 0.06 -0.38 8 1 0.10 0.02 -0.01 0.23 -0.07 -0.07 -0.23 0.06 0.38 9 6 0.05 0.00 -0.07 0.04 -0.08 0.02 0.15 -0.16 0.11 10 1 0.20 0.00 -0.05 0.02 -0.06 0.03 0.11 -0.10 0.13 11 1 -0.02 0.00 -0.23 0.04 -0.07 0.03 0.21 -0.10 0.18 12 6 0.05 0.00 -0.07 -0.04 -0.08 -0.02 -0.15 -0.16 -0.11 13 1 -0.02 0.00 -0.23 -0.04 -0.07 -0.03 -0.21 -0.10 -0.18 14 1 0.20 0.00 -0.05 -0.02 -0.06 -0.03 -0.11 -0.10 -0.13 15 8 -0.20 0.00 -0.24 0.00 0.06 0.00 0.00 -0.03 0.00 16 6 -0.08 0.02 -0.09 -0.12 0.07 0.13 -0.01 -0.02 0.00 17 6 -0.08 -0.02 -0.09 0.12 0.07 -0.13 0.01 -0.02 0.00 18 6 -0.18 -0.02 -0.07 -0.25 -0.03 0.29 -0.02 0.02 -0.01 19 8 0.25 0.22 0.24 -0.03 0.06 -0.14 0.03 0.00 0.02 20 6 -0.18 0.02 -0.07 0.25 -0.03 -0.29 0.02 0.02 0.01 21 8 0.25 -0.22 0.24 0.03 0.06 0.14 -0.03 0.00 -0.02 22 1 -0.26 0.01 -0.06 -0.20 -0.14 0.36 -0.04 0.04 -0.02 23 1 -0.26 -0.01 -0.06 0.20 -0.14 -0.36 0.04 0.04 0.02 13 14 15 A A A Frequencies -- 552.2466 593.2307 600.6319 Red. masses -- 3.0960 6.0103 4.7770 Frc consts -- 0.5563 1.2462 1.0154 IR Inten -- 0.4118 0.1638 5.8946 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.10 0.02 0.31 -0.01 0.01 -0.02 -0.06 2 6 -0.07 -0.05 0.10 0.02 -0.31 -0.01 -0.01 -0.02 0.06 3 6 0.23 -0.04 -0.03 -0.10 -0.03 -0.21 0.08 -0.05 0.03 4 6 -0.23 -0.04 0.03 -0.10 0.03 -0.21 -0.08 -0.05 -0.03 5 1 0.05 -0.04 0.02 0.12 0.30 -0.01 0.00 -0.01 0.04 6 1 -0.05 -0.04 -0.02 0.12 -0.30 -0.01 0.00 -0.01 -0.04 7 1 0.48 0.04 -0.13 -0.06 0.21 -0.07 0.17 0.01 0.01 8 1 -0.48 0.04 0.13 -0.06 -0.21 -0.07 -0.17 0.01 -0.01 9 6 -0.02 0.08 -0.02 0.16 0.06 0.13 -0.03 0.04 -0.01 10 1 -0.21 0.09 -0.03 -0.08 -0.04 0.07 -0.15 0.05 -0.02 11 1 0.06 0.06 0.19 0.13 -0.11 0.21 0.01 0.00 0.12 12 6 0.02 0.08 0.02 0.16 -0.06 0.13 0.03 0.04 0.01 13 1 -0.06 0.06 -0.20 0.13 0.11 0.21 -0.01 0.00 -0.12 14 1 0.21 0.09 0.03 -0.08 0.04 0.07 0.15 0.05 0.02 15 8 0.00 0.04 0.00 0.05 0.00 -0.01 0.00 -0.13 0.00 16 6 -0.01 0.03 0.05 -0.05 0.08 0.05 -0.15 -0.11 -0.08 17 6 0.01 0.03 -0.05 -0.05 -0.08 0.05 0.15 -0.11 0.08 18 6 0.02 -0.04 0.06 -0.05 0.03 0.05 -0.20 0.12 -0.02 19 8 -0.04 0.00 -0.05 -0.01 0.10 -0.02 0.15 0.06 0.10 20 6 -0.02 -0.04 -0.06 -0.05 -0.03 0.05 0.20 0.12 0.02 21 8 0.04 0.00 0.05 -0.01 -0.09 -0.02 -0.15 0.06 -0.10 22 1 0.00 -0.15 0.16 -0.11 -0.04 0.14 -0.40 0.33 -0.10 23 1 0.00 -0.15 -0.16 -0.11 0.04 0.14 0.40 0.33 0.09 16 17 18 A A A Frequencies -- 625.2664 717.8112 730.8338 Red. masses -- 9.3281 8.0380 4.1151 Frc consts -- 2.1487 2.4402 1.2950 IR Inten -- 3.6203 22.4743 17.4019 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.02 0.14 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 3 6 0.02 0.00 0.08 -0.02 -0.03 0.02 0.03 0.00 0.00 4 6 0.02 0.00 0.08 0.02 -0.03 -0.02 0.03 0.00 0.00 5 1 0.11 -0.16 -0.09 -0.12 0.03 0.11 -0.15 0.03 0.09 6 1 0.11 0.16 -0.09 0.12 0.03 -0.11 -0.15 -0.03 0.09 7 1 0.06 -0.09 0.00 -0.03 -0.03 0.03 -0.19 -0.04 0.11 8 1 0.06 0.09 0.00 0.03 -0.03 -0.03 -0.19 0.04 0.11 9 6 -0.05 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 10 1 0.00 0.03 -0.02 -0.04 -0.02 -0.03 -0.01 0.01 0.01 11 1 -0.02 0.04 -0.02 0.02 0.00 0.02 0.01 -0.02 0.03 12 6 -0.05 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 0.00 13 1 -0.02 -0.04 -0.02 -0.02 0.00 -0.02 0.01 0.02 0.03 14 1 0.00 -0.03 -0.02 0.04 -0.02 0.03 -0.01 -0.01 0.01 15 8 0.22 0.00 0.09 0.00 -0.10 0.00 0.06 0.00 -0.15 16 6 -0.04 0.33 0.08 0.12 -0.04 0.27 -0.21 -0.06 0.24 17 6 -0.04 -0.33 0.08 -0.12 -0.04 -0.27 -0.21 0.06 0.23 18 6 0.01 0.05 -0.07 0.14 0.35 0.14 0.04 -0.01 -0.06 19 8 -0.10 0.35 -0.07 0.10 -0.18 0.00 0.07 -0.02 -0.05 20 6 0.01 -0.05 -0.07 -0.14 0.35 -0.14 0.04 0.01 -0.06 21 8 -0.10 -0.35 -0.07 -0.10 -0.18 0.00 0.07 0.02 -0.05 22 1 0.26 -0.22 0.04 -0.01 0.29 0.28 0.44 0.04 -0.30 23 1 0.26 0.22 0.04 0.01 0.29 -0.28 0.44 -0.04 -0.30 19 20 21 A A A Frequencies -- 746.9914 759.7530 814.3998 Red. masses -- 1.2782 8.4102 1.2309 Frc consts -- 0.4202 2.8602 0.4810 IR Inten -- 15.5870 1.8853 30.6829 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 0.00 -0.02 0.01 0.05 0.01 2 6 0.01 0.03 0.00 -0.02 0.00 0.02 0.01 -0.05 0.01 3 6 -0.06 -0.01 0.02 0.01 -0.02 0.02 -0.02 0.00 0.01 4 6 -0.06 0.01 0.02 -0.01 -0.02 -0.02 -0.02 0.00 0.01 5 1 0.39 -0.11 -0.25 0.00 0.00 0.01 0.10 0.04 -0.02 6 1 0.40 0.11 -0.25 0.00 0.00 -0.01 0.10 -0.04 -0.02 7 1 0.41 0.06 -0.23 0.07 0.00 -0.01 0.13 0.08 -0.03 8 1 0.41 -0.06 -0.23 -0.07 0.00 0.01 0.13 -0.08 -0.03 9 6 0.01 0.02 0.00 0.04 0.00 0.00 -0.05 0.03 0.04 10 1 0.03 0.01 0.00 -0.06 0.01 0.00 0.27 -0.20 -0.03 11 1 -0.01 0.01 -0.02 0.08 0.01 0.10 -0.11 0.22 -0.29 12 6 0.01 -0.02 0.00 -0.04 0.00 0.00 -0.05 -0.03 0.04 13 1 -0.01 -0.01 -0.02 -0.08 0.01 -0.10 -0.11 -0.21 -0.29 14 1 0.03 -0.01 0.00 0.06 0.01 0.00 0.27 0.20 -0.02 15 8 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 16 6 -0.04 -0.02 0.04 0.38 0.06 -0.32 0.02 0.01 -0.02 17 6 -0.04 0.02 0.04 -0.38 0.05 0.32 0.02 -0.01 -0.02 18 6 0.01 0.02 0.00 -0.13 0.05 0.21 -0.02 -0.02 0.01 19 8 0.02 -0.01 -0.01 -0.07 -0.06 0.09 -0.01 0.00 0.00 20 6 0.01 -0.02 0.00 0.13 0.05 -0.21 -0.02 0.02 0.01 21 8 0.02 0.01 -0.01 0.08 -0.06 -0.09 -0.01 0.00 0.00 22 1 -0.14 -0.01 0.11 -0.28 0.11 0.23 0.34 0.10 -0.28 23 1 -0.14 0.01 0.11 0.28 0.11 -0.23 0.34 -0.10 -0.27 22 23 24 A A A Frequencies -- 838.6660 847.2608 863.7198 Red. masses -- 2.7123 1.5552 1.3078 Frc consts -- 1.1240 0.6577 0.5748 IR Inten -- 0.6811 0.5575 20.7076 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 0.05 -0.02 -0.07 0.02 -0.05 -0.02 0.01 2 6 0.05 -0.11 0.05 0.02 -0.07 -0.02 -0.05 0.02 0.00 3 6 0.04 -0.01 0.07 0.05 0.04 -0.09 -0.04 0.01 0.01 4 6 0.04 0.01 0.07 -0.05 0.04 0.09 -0.04 -0.01 0.01 5 1 0.26 0.09 0.13 0.46 -0.16 -0.33 -0.14 -0.01 0.03 6 1 0.27 -0.09 0.12 -0.46 -0.16 0.33 -0.14 0.01 0.03 7 1 0.05 0.04 0.10 -0.26 -0.02 0.06 0.27 0.03 -0.17 8 1 0.05 -0.04 0.10 0.26 -0.02 -0.06 0.27 -0.03 -0.17 9 6 -0.08 0.16 -0.14 -0.07 0.02 0.00 0.07 -0.03 -0.01 10 1 -0.32 0.40 -0.07 0.10 0.01 0.01 -0.14 0.17 0.06 11 1 -0.06 -0.09 0.14 -0.14 0.02 -0.16 0.07 -0.25 0.20 12 6 -0.08 -0.16 -0.14 0.07 0.02 0.00 0.07 0.03 -0.01 13 1 -0.06 0.09 0.14 0.14 0.01 0.16 0.07 0.25 0.20 14 1 -0.31 -0.40 -0.07 -0.11 0.01 -0.01 -0.14 -0.17 0.06 15 8 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 -0.03 17 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.03 18 6 -0.01 0.00 0.00 -0.01 0.03 0.02 -0.02 -0.01 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 -0.01 0.00 0.00 0.01 0.03 -0.02 -0.02 0.01 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.08 0.04 -0.08 0.00 0.04 0.00 0.34 0.13 -0.27 23 1 0.08 -0.04 -0.08 0.00 0.04 0.00 0.34 -0.13 -0.27 25 26 27 A A A Frequencies -- 893.7969 902.6088 915.5563 Red. masses -- 8.3358 3.5558 2.5938 Frc consts -- 3.9235 1.7068 1.2810 IR Inten -- 4.6058 135.4403 13.4522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 2 6 0.00 0.00 0.00 -0.05 0.06 -0.01 0.08 -0.10 0.01 3 6 -0.03 0.01 0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 4 6 -0.03 -0.01 0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 5 1 -0.06 0.01 0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 6 1 -0.06 -0.01 0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 7 1 0.17 0.04 -0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 8 1 0.17 -0.04 -0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 9 6 0.03 -0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 10 1 0.01 0.02 0.01 -0.02 -0.12 -0.06 0.14 0.21 0.14 11 1 0.01 -0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 12 6 0.03 0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 13 1 0.00 0.08 -0.01 0.14 -0.10 0.13 -0.18 0.16 -0.14 14 1 0.01 -0.02 0.01 0.01 -0.12 0.06 -0.13 0.21 -0.14 15 8 0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 16 6 0.01 -0.08 0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 17 6 0.01 0.08 0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 18 6 -0.31 -0.04 -0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 19 8 0.07 -0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 20 6 -0.31 0.04 -0.28 -0.01 0.02 0.03 0.06 0.01 0.01 21 8 0.07 0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 22 1 -0.29 -0.14 -0.22 -0.48 -0.03 0.25 0.18 0.20 -0.29 23 1 -0.29 0.15 -0.22 0.49 -0.02 -0.25 -0.18 0.19 0.29 28 29 30 A A A Frequencies -- 939.1072 983.5016 988.9858 Red. masses -- 1.4661 1.7889 1.2803 Frc consts -- 0.7618 1.0195 0.7378 IR Inten -- 0.3002 5.7730 4.2268 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.01 0.00 -0.09 0.00 0.07 -0.02 -0.01 2 6 -0.03 0.08 -0.01 0.00 -0.09 0.00 0.07 0.02 -0.01 3 6 0.01 -0.03 0.00 -0.13 0.04 -0.02 -0.05 0.03 0.00 4 6 -0.01 -0.03 0.00 0.13 0.04 0.02 -0.05 -0.03 0.00 5 1 0.24 0.05 -0.01 -0.05 -0.08 -0.03 -0.35 0.07 0.41 6 1 -0.24 0.05 0.01 0.05 -0.08 0.03 -0.35 -0.07 0.41 7 1 0.04 -0.09 -0.06 0.51 0.12 -0.37 0.28 0.11 -0.16 8 1 -0.04 -0.09 0.06 -0.51 0.12 0.37 0.27 -0.11 -0.15 9 6 -0.02 -0.03 -0.05 -0.07 0.04 -0.02 -0.02 0.04 0.00 10 1 -0.20 -0.12 -0.10 0.04 0.04 -0.01 0.01 -0.01 -0.02 11 1 -0.01 -0.11 0.04 -0.09 0.07 -0.08 0.04 0.17 0.01 12 6 0.02 -0.03 0.05 0.07 0.04 0.02 -0.02 -0.04 0.00 13 1 0.01 -0.11 -0.04 0.09 0.07 0.08 0.04 -0.17 0.01 14 1 0.20 -0.12 0.10 -0.04 0.04 0.01 0.01 0.01 -0.02 15 8 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 16 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 17 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 18 6 -0.07 0.00 0.01 -0.02 0.00 0.02 0.02 -0.02 -0.01 19 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.07 -0.01 -0.01 0.02 0.00 -0.02 0.02 0.02 -0.01 21 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.38 0.19 -0.38 0.10 0.06 -0.09 -0.03 -0.18 0.14 23 1 -0.39 0.19 0.38 -0.10 0.06 0.09 -0.03 0.18 0.14 31 32 33 A A A Frequencies -- 1024.4684 1029.0969 1053.0855 Red. masses -- 1.6598 2.6731 1.8128 Frc consts -- 1.0264 1.6679 1.1845 IR Inten -- 1.7026 2.4722 7.7531 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.02 -0.05 -0.13 0.04 0.08 0.02 -0.05 2 6 -0.04 -0.07 0.02 -0.05 0.13 0.04 -0.08 0.02 0.05 3 6 0.00 0.05 -0.10 -0.01 0.10 -0.13 0.05 -0.01 0.03 4 6 0.00 0.05 0.10 -0.01 -0.10 -0.13 -0.05 0.00 -0.03 5 1 -0.44 0.02 0.27 0.25 -0.17 0.24 -0.21 0.07 0.16 6 1 0.44 0.02 -0.26 0.24 0.17 0.24 0.20 0.07 -0.16 7 1 -0.37 -0.05 0.07 -0.23 0.06 -0.04 -0.02 -0.01 0.07 8 1 0.37 -0.05 -0.07 -0.23 -0.06 -0.04 0.03 0.00 -0.07 9 6 -0.04 0.03 -0.08 0.04 0.15 0.05 -0.07 -0.01 0.13 10 1 -0.16 0.02 -0.10 0.21 0.31 0.13 0.35 -0.13 0.11 11 1 0.02 0.03 0.07 0.03 0.17 0.03 -0.22 0.07 -0.32 12 6 0.04 0.03 0.08 0.04 -0.15 0.05 0.07 -0.01 -0.13 13 1 -0.02 0.02 -0.07 0.04 -0.17 0.03 0.22 0.07 0.32 14 1 0.16 0.02 0.10 0.20 -0.31 0.13 -0.35 -0.13 -0.11 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 17 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 18 6 -0.03 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.10 0.05 -0.11 0.01 0.15 -0.11 0.26 0.02 -0.10 23 1 -0.10 0.05 0.11 0.01 -0.15 -0.11 -0.26 0.02 0.10 34 35 36 A A A Frequencies -- 1063.0528 1084.1118 1114.6073 Red. masses -- 1.2495 2.4706 1.7503 Frc consts -- 0.8319 1.7108 1.2812 IR Inten -- 6.4683 35.4249 0.7832 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.03 0.00 0.02 -0.04 0.01 -0.07 2 6 0.04 0.00 -0.01 0.03 0.00 -0.02 -0.04 -0.01 -0.07 3 6 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.10 0.05 4 6 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 0.10 0.05 5 1 -0.12 0.03 0.08 0.05 -0.02 -0.04 -0.26 0.03 -0.24 6 1 -0.12 -0.03 0.08 -0.05 -0.02 0.04 -0.26 -0.03 -0.24 7 1 0.05 -0.02 -0.03 -0.01 0.01 -0.01 -0.03 -0.44 -0.15 8 1 0.05 0.02 -0.03 0.01 0.01 0.01 -0.03 0.44 -0.14 9 6 -0.01 -0.01 -0.01 0.04 0.00 -0.03 0.04 0.11 0.03 10 1 -0.04 -0.07 -0.03 -0.10 0.04 -0.03 0.11 0.16 0.05 11 1 0.03 0.08 0.01 0.07 -0.02 0.08 0.10 0.26 0.06 12 6 -0.01 0.01 -0.01 -0.04 0.00 0.03 0.04 -0.11 0.03 13 1 0.03 -0.08 0.01 -0.07 -0.02 -0.08 0.10 -0.27 0.06 14 1 -0.03 0.07 -0.03 0.10 0.04 0.03 0.11 -0.16 0.05 15 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 16 6 -0.03 -0.01 -0.01 -0.11 -0.09 -0.13 0.00 0.00 0.00 17 6 -0.03 0.01 -0.01 0.11 -0.09 0.13 0.00 0.00 0.00 18 6 0.03 0.07 0.02 0.09 0.07 0.11 0.00 0.00 0.00 19 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 20 6 0.03 -0.07 0.02 -0.09 0.07 -0.11 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 22 1 -0.31 0.56 -0.21 0.54 -0.28 0.19 0.00 -0.02 0.01 23 1 -0.31 -0.56 -0.21 -0.54 -0.28 -0.18 0.00 0.02 0.01 37 38 39 A A A Frequencies -- 1186.9782 1192.3649 1236.3530 Red. masses -- 1.1898 1.0423 1.1242 Frc consts -- 0.9876 0.8731 1.0125 IR Inten -- 1.0490 2.0901 18.9829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.06 0.00 0.00 -0.02 -0.04 -0.01 0.03 2 6 0.03 0.04 0.06 0.00 0.00 -0.02 -0.04 0.01 0.03 3 6 -0.01 -0.04 -0.03 0.01 0.02 0.01 0.01 0.02 0.00 4 6 0.01 -0.04 0.03 0.01 -0.02 0.01 0.01 -0.02 0.00 5 1 -0.28 0.05 -0.47 -0.25 0.02 -0.32 0.02 -0.03 -0.12 6 1 0.28 0.05 0.46 -0.25 -0.02 -0.32 0.02 0.03 -0.12 7 1 -0.07 -0.35 -0.21 0.08 0.41 0.23 0.02 0.18 0.10 8 1 0.07 -0.36 0.21 0.07 -0.41 0.23 0.02 -0.18 0.10 9 6 0.00 0.01 0.01 -0.01 0.01 0.01 0.02 0.00 -0.04 10 1 0.03 0.06 0.03 0.15 0.27 0.12 -0.18 -0.23 -0.14 11 1 0.04 0.11 0.01 -0.03 0.00 -0.03 0.29 0.43 0.24 12 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.04 13 1 -0.04 0.11 -0.01 -0.03 0.00 -0.03 0.29 -0.43 0.24 14 1 -0.03 0.05 -0.03 0.15 -0.27 0.12 -0.18 0.23 -0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 18 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.03 0.01 -0.03 -0.06 0.02 0.01 0.08 -0.04 0.00 23 1 -0.03 0.01 0.03 -0.06 -0.02 0.01 0.08 0.04 0.00 40 41 42 A A A Frequencies -- 1266.9756 1291.2219 1318.7364 Red. masses -- 7.5945 1.0896 1.9934 Frc consts -- 7.1827 1.0703 2.0425 IR Inten -- 254.5968 1.4099 3.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.02 0.00 0.01 -0.07 -0.02 -0.08 2 6 0.01 0.01 0.03 0.02 0.00 -0.02 -0.07 0.02 -0.08 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.03 0.06 0.06 4 6 0.00 0.01 -0.01 0.01 0.00 0.01 0.03 -0.06 0.06 5 1 -0.03 -0.01 -0.08 0.03 -0.01 0.02 -0.04 -0.01 0.03 6 1 -0.03 0.01 -0.08 -0.04 -0.01 -0.02 -0.03 0.01 0.03 7 1 0.02 0.09 0.04 -0.01 0.03 0.02 0.05 0.15 0.12 8 1 0.02 -0.09 0.04 0.01 0.03 -0.01 0.05 -0.15 0.12 9 6 0.00 -0.01 -0.02 -0.04 0.00 0.04 0.07 0.13 0.04 10 1 -0.03 -0.02 -0.03 -0.11 -0.43 -0.13 -0.24 -0.42 -0.19 11 1 0.11 0.18 0.09 0.18 0.48 0.13 -0.16 -0.29 -0.13 12 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 0.06 -0.12 0.04 13 1 0.11 -0.18 0.09 -0.18 0.49 -0.13 -0.16 0.28 -0.13 14 1 -0.03 0.03 -0.03 0.11 -0.42 0.12 -0.24 0.43 -0.20 15 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.31 0.18 0.28 0.00 0.00 0.00 0.01 0.01 0.02 17 6 0.31 -0.18 0.28 0.00 0.00 0.00 0.01 -0.01 0.02 18 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 0.02 -0.04 -0.01 19 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 20 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 0.02 0.04 -0.01 21 8 -0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 1 -0.20 0.24 -0.22 0.00 -0.04 0.03 -0.13 0.06 -0.02 23 1 -0.20 -0.24 -0.22 0.00 -0.05 -0.03 -0.13 -0.06 -0.02 43 44 45 A A A Frequencies -- 1340.3622 1371.5829 1407.2346 Red. masses -- 1.8403 1.3197 1.5853 Frc consts -- 1.9480 1.4627 1.8497 IR Inten -- 0.5787 0.4865 2.6833 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.01 -0.03 0.07 0.04 0.08 2 6 -0.01 0.00 0.00 0.02 0.01 0.03 -0.07 0.04 -0.08 3 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 -0.06 -0.01 4 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 -0.06 0.01 5 1 -0.01 0.00 0.00 0.18 0.01 0.27 -0.18 0.05 -0.32 6 1 0.01 0.00 0.00 -0.18 0.01 -0.27 0.18 0.05 0.32 7 1 0.01 0.01 0.01 -0.04 -0.24 -0.13 0.06 0.39 0.25 8 1 -0.01 0.01 -0.01 0.04 -0.24 0.13 -0.06 0.39 -0.25 9 6 -0.01 -0.01 -0.01 -0.05 -0.08 -0.04 -0.07 -0.05 -0.06 10 1 0.03 0.08 0.03 0.19 0.35 0.15 0.12 0.24 0.06 11 1 -0.02 -0.02 -0.01 0.15 0.29 0.11 0.08 0.19 0.09 12 6 0.01 -0.01 0.01 0.05 -0.08 0.04 0.07 -0.05 0.06 13 1 0.02 -0.02 0.01 -0.15 0.29 -0.11 -0.08 0.19 -0.09 14 1 -0.03 0.08 -0.03 -0.19 0.35 -0.15 -0.12 0.24 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.04 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.12 0.07 -0.12 0.01 0.00 0.01 0.01 0.00 0.01 19 8 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.12 0.07 0.12 -0.01 0.00 -0.01 -0.01 0.00 -0.01 21 8 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.26 -0.58 0.23 0.00 0.02 -0.01 -0.02 0.03 -0.01 23 1 -0.26 -0.58 -0.23 0.00 0.02 0.01 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1436.6795 1482.4105 1516.1013 Red. masses -- 3.0439 1.9548 1.1119 Frc consts -- 3.7017 2.5310 1.5058 IR Inten -- 26.2126 3.3188 3.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.05 0.08 -0.01 0.13 0.00 -0.01 0.02 2 6 0.06 0.06 0.05 0.08 0.01 0.13 0.00 -0.01 -0.02 3 6 -0.01 -0.07 -0.04 -0.02 0.09 -0.05 0.01 0.01 0.03 4 6 -0.01 0.07 -0.04 -0.02 -0.08 -0.05 -0.01 0.01 -0.03 5 1 -0.22 -0.03 -0.14 -0.27 0.00 -0.46 -0.02 -0.01 -0.03 6 1 -0.22 0.03 -0.14 -0.27 0.00 -0.46 0.02 -0.01 0.03 7 1 -0.01 0.09 0.06 -0.08 -0.21 -0.23 -0.01 -0.07 -0.02 8 1 -0.01 -0.10 0.07 -0.08 0.21 -0.23 0.01 -0.07 0.02 9 6 0.00 0.07 0.00 -0.01 0.04 -0.01 -0.03 0.04 -0.03 10 1 -0.09 -0.22 -0.12 -0.12 -0.14 -0.10 0.45 -0.22 -0.07 11 1 -0.14 -0.24 -0.06 -0.08 -0.10 -0.05 0.07 -0.24 0.42 12 6 0.00 -0.07 0.00 -0.01 -0.04 -0.02 0.03 0.04 0.03 13 1 -0.14 0.24 -0.06 -0.08 0.10 -0.05 -0.07 -0.23 -0.42 14 1 -0.09 0.22 -0.12 -0.12 0.14 -0.10 -0.44 -0.22 0.07 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 17 6 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 18 6 -0.05 0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 19 8 0.02 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 -0.05 -0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 21 8 0.02 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.35 -0.15 0.18 -0.06 0.03 -0.07 0.01 0.00 0.00 23 1 0.35 0.15 0.18 -0.06 -0.03 -0.07 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5043 1558.3255 1589.3800 Red. masses -- 1.3471 2.6258 3.3573 Frc consts -- 1.8713 3.7569 4.9968 IR Inten -- 7.8695 3.2406 9.4485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.03 0.08 -0.05 0.09 -0.08 0.19 2 6 0.00 0.02 0.02 -0.03 -0.08 -0.05 -0.09 -0.08 -0.19 3 6 0.00 -0.08 -0.03 0.02 0.21 0.07 0.08 0.11 0.20 4 6 0.00 0.08 -0.03 0.02 -0.21 0.07 -0.08 0.11 -0.20 5 1 -0.01 -0.02 0.03 -0.01 0.08 -0.08 -0.17 -0.09 -0.23 6 1 -0.01 0.02 0.03 -0.01 -0.08 -0.08 0.17 -0.09 0.23 7 1 0.02 0.08 0.07 -0.03 -0.21 -0.19 0.00 -0.44 -0.11 8 1 0.02 -0.08 0.07 -0.03 0.21 -0.19 0.00 -0.44 0.11 9 6 -0.04 0.04 -0.03 -0.03 -0.01 -0.02 -0.01 0.00 -0.02 10 1 0.42 -0.23 -0.08 0.42 -0.07 0.00 -0.25 0.02 -0.04 11 1 0.05 -0.25 0.40 0.10 -0.10 0.35 -0.04 0.08 -0.15 12 6 -0.04 -0.04 -0.03 -0.03 0.01 -0.02 0.01 0.00 0.02 13 1 0.05 0.25 0.41 0.10 0.10 0.35 0.04 0.08 0.15 14 1 0.42 0.23 -0.08 0.42 0.07 0.00 0.25 0.02 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 -0.05 0.00 0.00 0.11 -0.01 0.01 0.00 0.00 19 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.05 0.00 0.00 -0.11 -0.01 -0.01 0.00 0.00 21 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.05 0.02 -0.05 0.03 -0.03 0.10 -0.03 0.00 0.02 23 1 -0.05 -0.02 -0.05 0.03 0.03 0.10 0.03 0.00 -0.02 52 53 54 A A A Frequencies -- 1853.8869 1913.4140 3034.4772 Red. masses -- 12.7586 12.5316 1.0701 Frc consts -- 25.8356 27.0317 5.8055 IR Inten -- 569.9563 271.4940 16.8446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 6 1 -0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 7 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 10 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.06 -0.18 11 1 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.59 0.21 0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 13 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.59 0.21 -0.25 14 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 0.18 15 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 16 6 -0.26 0.50 -0.15 -0.23 0.53 -0.13 0.00 0.00 0.00 17 6 0.25 0.50 0.15 -0.23 -0.53 -0.13 0.00 0.00 0.00 18 6 0.03 -0.05 0.03 0.04 -0.05 0.02 0.00 0.00 0.00 19 8 0.14 -0.34 0.08 0.13 -0.32 0.07 0.00 0.00 0.00 20 6 -0.03 -0.05 -0.03 0.04 0.05 0.02 0.00 0.00 0.00 21 8 -0.14 -0.34 -0.08 0.13 0.32 0.07 0.00 0.00 0.00 22 1 -0.05 0.11 -0.04 -0.06 0.12 -0.03 0.00 0.00 0.00 23 1 0.05 0.11 0.04 -0.06 -0.12 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6263 3076.3176 3095.5464 Red. masses -- 1.0665 1.0948 1.0976 Frc consts -- 5.8476 6.1042 6.1971 IR Inten -- 35.8428 9.0345 30.9197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 6 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.03 0.00 0.02 0.01 -0.06 0.02 0.01 -0.06 10 1 -0.03 -0.09 0.25 -0.05 -0.24 0.63 -0.05 -0.23 0.61 11 1 0.57 -0.20 -0.25 -0.16 0.06 0.05 -0.23 0.09 0.08 12 6 -0.04 -0.03 0.00 -0.02 0.01 0.06 0.02 -0.01 -0.06 13 1 0.57 0.20 -0.24 0.16 0.06 -0.05 -0.23 -0.09 0.08 14 1 -0.03 0.09 0.25 0.05 -0.24 -0.64 -0.05 0.23 0.61 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4767 3189.9263 3200.6713 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4928 6.5267 6.5931 IR Inten -- 1.5982 1.0696 10.2866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 2 6 0.01 -0.04 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 3 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 4 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 5 1 0.08 0.53 -0.03 0.10 0.64 -0.04 0.07 0.45 -0.03 6 1 -0.08 0.52 0.03 0.10 -0.64 -0.04 -0.07 0.45 0.03 7 1 0.21 -0.23 0.34 -0.13 0.14 -0.20 -0.25 0.26 -0.39 8 1 -0.21 -0.23 -0.34 -0.13 -0.14 -0.20 0.25 0.26 0.40 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 23 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 61 62 63 A A A Frequencies -- 3212.0831 3250.5457 3264.9171 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6698 6.7819 6.9019 IR Inten -- 5.6835 0.8534 0.6253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 6 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 7 1 0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 11 1 -0.01 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.25 -0.42 -0.50 0.25 0.42 0.50 23 1 0.00 0.00 0.00 0.26 -0.42 0.51 0.25 -0.42 0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 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 -- 1474.317852128.971152790.59379 X 0.99985 0.00001 0.01721 Y -0.00001 1.00000 0.00002 Z -0.01721 -0.00002 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04068 0.03104 Rotational constants (GHZ): 1.22412 0.84771 0.64672 1 imaginary frequencies ignored. Zero-point vibrational energy 475889.2 (Joules/Mol) 113.74025 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.72 170.18 181.48 236.83 252.44 (Kelvin) 300.15 348.64 525.42 588.59 596.79 773.37 794.56 853.53 864.17 899.62 1032.77 1051.51 1074.75 1093.11 1171.74 1206.65 1219.02 1242.70 1285.97 1298.65 1317.28 1351.16 1415.04 1422.93 1473.98 1480.64 1515.15 1529.49 1559.79 1603.67 1707.79 1715.54 1778.83 1822.89 1857.78 1897.37 1928.48 1973.40 2024.69 2067.06 2132.86 2181.33 2209.25 2242.08 2286.76 2667.33 2752.97 4365.93 4389.17 4426.13 4453.80 4583.18 4589.59 4605.05 4621.47 4676.80 4697.48 Zero-point correction= 0.181257 (Hartree/Particle) Thermal correction to Energy= 0.191611 Thermal correction to Enthalpy= 0.192555 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502140 Sum of electronic and thermal Energies= -612.491786 Sum of electronic and thermal Enthalpies= -612.490842 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.238 40.808 99.945 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.460 34.846 27.957 Vibration 1 0.597 1.974 4.471 Vibration 2 0.608 1.934 3.128 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.496 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.450 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.461 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187747D-66 -66.726427 -153.643276 Total V=0 0.442236D+17 16.645654 38.328036 Vib (Bot) 0.189750D-80 -80.721818 -185.868854 Vib (Bot) 1 0.346615D+01 0.539847 1.243044 Vib (Bot) 2 0.172840D+01 0.237644 0.547196 Vib (Bot) 3 0.161783D+01 0.208932 0.481083 Vib (Bot) 4 0.122644D+01 0.088647 0.204117 Vib (Bot) 5 0.114651D+01 0.059379 0.136725 Vib (Bot) 6 0.952585D+00 -0.021096 -0.048576 Vib (Bot) 7 0.808324D+00 -0.092414 -0.212792 Vib (Bot) 8 0.500175D+00 -0.300878 -0.692797 Vib (Bot) 9 0.432774D+00 -0.363739 -0.837540 Vib (Bot) 10 0.424998D+00 -0.371613 -0.855670 Vib (Bot) 11 0.295444D+00 -0.529525 -1.219277 Vib (Bot) 12 0.283558D+00 -0.547358 -1.260339 Vib (Bot) 13 0.253457D+00 -0.596096 -1.372561 Vib (Bot) 14 0.248443D+00 -0.604773 -1.392542 Vib (V=0) 0.446955D+03 2.650263 6.102457 Vib (V=0) 1 0.400202D+01 0.602280 1.386800 Vib (V=0) 2 0.229927D+01 0.361590 0.832591 Vib (V=0) 3 0.219333D+01 0.341104 0.785420 Vib (V=0) 4 0.182445D+01 0.261131 0.601277 Vib (V=0) 5 0.175080D+01 0.243236 0.560071 Vib (V=0) 6 0.157583D+01 0.197510 0.454785 Vib (V=0) 7 0.145047D+01 0.161508 0.371886 Vib (V=0) 8 0.120723D+01 0.081790 0.188329 Vib (V=0) 9 0.116128D+01 0.064937 0.149524 Vib (V=0) 10 0.115622D+01 0.063040 0.145155 Vib (V=0) 11 0.108076D+01 0.033731 0.077668 Vib (V=0) 12 0.107481D+01 0.031331 0.072143 Vib (V=0) 13 0.106057D+01 0.025540 0.058808 Vib (V=0) 14 0.105832D+01 0.024618 0.056685 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105944D+07 6.025075 13.873248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011996 -0.000002378 0.000036425 2 6 0.000019458 -0.000022993 -0.000034014 3 6 0.000001329 -0.000025640 -0.000004334 4 6 0.000025617 0.000030603 -0.000030269 5 1 -0.000010014 0.000002553 0.000007595 6 1 -0.000006361 -0.000009631 0.000029352 7 1 -0.000005340 0.000001100 0.000005449 8 1 -0.000014135 0.000005217 0.000004192 9 6 0.000011113 -0.000008118 -0.000028186 10 1 -0.000000552 0.000000385 -0.000010652 11 1 -0.000002696 -0.000003732 -0.000021255 12 6 0.000002322 0.000010638 -0.000017595 13 1 0.000002296 0.000003551 -0.000005491 14 1 -0.000007469 0.000003963 -0.000012994 15 8 -0.000031553 0.000005253 -0.000023746 16 6 -0.000005285 -0.000059148 0.000007166 17 6 0.000019035 0.000036572 -0.000001276 18 6 -0.000006919 -0.000001468 0.000043089 19 8 -0.000006914 -0.000023712 0.000020319 20 6 0.000015442 0.000016276 0.000030877 21 8 -0.000005031 0.000022485 0.000010809 22 1 0.000011947 0.000031744 -0.000002345 23 1 0.000005706 -0.000013524 -0.000003116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059148 RMS 0.000018556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044530 RMS 0.000010142 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 --- -0.01471 0.00096 0.00179 0.00469 0.00832 Eigenvalues --- 0.00891 0.00944 0.01090 0.01097 0.01267 Eigenvalues --- 0.01323 0.01348 0.01888 0.02035 0.02076 Eigenvalues --- 0.02638 0.03142 0.03445 0.03564 0.03680 Eigenvalues --- 0.03830 0.04048 0.04825 0.06139 0.06435 Eigenvalues --- 0.06581 0.06843 0.07129 0.07751 0.08457 Eigenvalues --- 0.08509 0.10224 0.11131 0.11764 0.11872 Eigenvalues --- 0.13376 0.14499 0.17173 0.18402 0.22427 Eigenvalues --- 0.24147 0.25198 0.25652 0.26897 0.27781 Eigenvalues --- 0.28715 0.29014 0.29751 0.31590 0.32418 Eigenvalues --- 0.32585 0.32912 0.33803 0.33835 0.34060 Eigenvalues --- 0.34658 0.36052 0.36169 0.40601 0.41577 Eigenvalues --- 0.44233 0.90874 0.91795 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 -0.41460 -0.41417 -0.28119 -0.28099 -0.20012 R10 D93 D96 D81 D73 1 -0.19996 -0.15638 0.15638 0.13215 -0.13194 Angle between quadratic step and forces= 76.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080104 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62922 -0.00002 0.00000 -0.00014 -0.00014 2.62908 R2 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R3 2.86304 0.00002 0.00000 0.00004 0.00004 2.86308 R4 4.28495 -0.00001 0.00000 0.00160 0.00160 4.28655 R5 4.74005 0.00000 0.00000 0.00102 0.00102 4.74108 R6 2.62903 0.00001 0.00000 0.00005 0.00005 2.62908 R7 2.05504 0.00000 0.00000 0.00002 0.00002 2.05506 R8 2.86299 0.00002 0.00000 0.00009 0.00009 2.86308 R9 4.28785 -0.00002 0.00000 -0.00132 -0.00132 4.28653 R10 4.74158 -0.00001 0.00000 -0.00052 -0.00052 4.74106 R11 2.65136 0.00003 0.00000 0.00006 0.00006 2.65142 R12 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R13 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R14 5.02230 0.00000 0.00000 0.00212 0.00212 5.02443 R15 5.02496 0.00000 0.00000 -0.00056 -0.00056 5.02440 R16 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R17 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R18 2.94465 -0.00001 0.00000 -0.00003 -0.00003 2.94463 R19 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R20 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R21 2.64567 0.00002 0.00000 0.00003 0.00003 2.64570 R22 2.64556 0.00002 0.00000 0.00014 0.00014 2.64570 R23 2.79581 -0.00001 0.00000 0.00004 0.00004 2.79585 R24 2.27094 0.00002 0.00000 0.00000 0.00000 2.27094 R25 2.79597 -0.00001 0.00000 -0.00012 -0.00012 2.79585 R26 2.27093 0.00002 0.00000 0.00001 0.00001 2.27094 R27 2.63425 0.00002 0.00000 -0.00002 -0.00002 2.63424 R28 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04405 R29 2.04407 0.00000 0.00000 -0.00002 -0.00002 2.04405 A1 2.07639 0.00000 0.00000 -0.00003 -0.00003 2.07636 A2 2.08703 0.00001 0.00000 0.00042 0.00042 2.08745 A3 1.72817 -0.00001 0.00000 -0.00056 -0.00056 1.72762 A4 2.17215 -0.00001 0.00000 -0.00069 -0.00069 2.17146 A5 2.03554 0.00000 0.00000 -0.00007 -0.00007 2.03547 A6 1.45382 0.00001 0.00000 0.00027 0.00027 1.45409 A7 1.64657 0.00000 0.00000 -0.00055 -0.00055 1.64602 A8 1.45033 -0.00001 0.00000 -0.00033 -0.00033 1.44999 A9 2.07661 -0.00001 0.00000 -0.00026 -0.00026 2.07636 A10 2.08766 0.00000 0.00000 -0.00022 -0.00022 2.08744 A11 1.72755 -0.00001 0.00000 0.00007 0.00007 1.72762 A12 2.17131 -0.00001 0.00000 0.00016 0.00016 2.17147 A13 2.03532 0.00001 0.00000 0.00015 0.00015 2.03547 A14 1.45338 0.00002 0.00000 0.00071 0.00071 1.45409 A15 1.64570 0.00000 0.00000 0.00033 0.00033 1.64604 A16 1.45005 -0.00001 0.00000 -0.00004 -0.00004 1.45000 A17 2.06835 -0.00001 0.00000 0.00001 0.00001 2.06836 A18 2.09599 0.00001 0.00000 0.00004 0.00004 2.09604 A19 2.09057 0.00000 0.00000 -0.00004 -0.00004 2.09053 A20 2.06827 0.00000 0.00000 0.00009 0.00009 2.06836 A21 2.09610 0.00000 0.00000 -0.00006 -0.00006 2.09603 A22 2.09048 0.00000 0.00000 0.00006 0.00006 2.09053 A23 1.92924 0.00001 0.00000 -0.00002 -0.00002 1.92921 A24 1.86730 0.00000 0.00000 0.00012 0.00012 1.86741 A25 1.96819 0.00000 0.00000 0.00006 0.00006 1.96825 A26 1.84482 0.00000 0.00000 -0.00017 -0.00017 1.84465 A27 1.94077 0.00000 0.00000 0.00006 0.00006 1.94082 A28 1.90777 0.00000 0.00000 -0.00006 -0.00006 1.90771 A29 1.96822 0.00000 0.00000 0.00003 0.00003 1.96825 A30 1.86756 0.00000 0.00000 -0.00015 -0.00015 1.86741 A31 1.92904 0.00001 0.00000 0.00018 0.00018 1.92922 A32 1.90776 0.00000 0.00000 -0.00005 -0.00005 1.90771 A33 1.94088 -0.00001 0.00000 -0.00006 -0.00006 1.94082 A34 1.84461 0.00000 0.00000 0.00004 0.00004 1.84465 A35 1.90718 0.00004 0.00000 0.00019 0.00019 1.90737 A36 1.87532 -0.00004 0.00000 -0.00017 -0.00017 1.87515 A37 2.12551 0.00003 0.00000 0.00009 0.00009 2.12560 A38 2.28233 0.00001 0.00000 0.00008 0.00008 2.28241 A39 1.87528 -0.00004 0.00000 -0.00014 -0.00014 1.87515 A40 2.12556 0.00003 0.00000 0.00004 0.00004 2.12560 A41 2.28231 0.00001 0.00000 0.00010 0.00010 2.28241 A42 1.70872 -0.00001 0.00000 -0.00052 -0.00052 1.70820 A43 1.86939 0.00000 0.00000 0.00060 0.00060 1.86998 A44 1.53745 -0.00002 0.00000 -0.00085 -0.00085 1.53660 A45 2.28524 0.00000 0.00000 0.00061 0.00061 2.28585 A46 1.32465 0.00001 0.00000 0.00071 0.00071 1.32536 A47 1.87610 0.00002 0.00000 0.00007 0.00007 1.87618 A48 2.09459 0.00000 0.00000 0.00014 0.00014 2.09473 A49 2.21132 -0.00002 0.00000 -0.00046 -0.00046 2.21086 A50 1.70764 0.00000 0.00000 0.00057 0.00057 1.70821 A51 1.87053 0.00000 0.00000 -0.00055 -0.00055 1.86998 A52 1.53576 0.00000 0.00000 0.00085 0.00085 1.53661 A53 2.28658 0.00000 0.00000 -0.00074 -0.00074 2.28584 A54 1.32560 0.00001 0.00000 -0.00024 -0.00024 1.32536 A55 1.87608 0.00001 0.00000 0.00010 0.00010 1.87618 A56 2.09456 0.00000 0.00000 0.00017 0.00017 2.09473 A57 2.21100 -0.00001 0.00000 -0.00013 -0.00013 2.21086 D1 -2.96647 -0.00001 0.00000 -0.00011 -0.00011 -2.96658 D2 -0.07890 0.00000 0.00000 0.00029 0.00029 -0.07862 D3 0.61864 -0.00001 0.00000 -0.00088 -0.00088 0.61776 D4 -2.77697 0.00000 0.00000 -0.00049 -0.00049 -2.77746 D5 -1.13131 -0.00001 0.00000 -0.00001 -0.00001 -1.13132 D6 1.75626 0.00000 0.00000 0.00038 0.00038 1.75664 D7 -1.17586 -0.00001 0.00000 -0.00025 -0.00025 -1.17611 D8 1.71171 0.00000 0.00000 0.00014 0.00014 1.71186 D9 -2.77142 0.00001 0.00000 0.00194 0.00194 -2.76948 D10 1.51125 0.00000 0.00000 0.00209 0.00209 1.51334 D11 -0.58680 0.00001 0.00000 0.00205 0.00205 -0.58475 D12 0.80359 0.00000 0.00000 0.00118 0.00118 0.80477 D13 -1.19692 0.00000 0.00000 0.00132 0.00132 -1.19559 D14 2.98821 0.00001 0.00000 0.00128 0.00128 2.98950 D15 -0.97490 0.00000 0.00000 0.00105 0.00105 -0.97384 D16 -2.97540 0.00000 0.00000 0.00120 0.00120 -2.97420 D17 1.20973 0.00000 0.00000 0.00116 0.00116 1.21088 D18 -0.57380 0.00000 0.00000 0.00104 0.00104 -0.57276 D19 -2.57431 -0.00001 0.00000 0.00118 0.00118 -2.57312 D20 1.61082 0.00000 0.00000 0.00114 0.00114 1.61196 D21 -0.95697 0.00000 0.00000 0.00070 0.00070 -0.95627 D22 0.98222 0.00001 0.00000 0.00088 0.00088 0.98310 D23 -3.06675 -0.00001 0.00000 0.00049 0.00049 -3.06626 D24 -1.12757 0.00000 0.00000 0.00067 0.00067 -1.12689 D25 2.96598 0.00001 0.00000 0.00061 0.00061 2.96659 D26 0.07809 0.00000 0.00000 0.00054 0.00054 0.07862 D27 -0.61760 0.00001 0.00000 -0.00016 -0.00016 -0.61776 D28 2.77769 0.00001 0.00000 -0.00024 -0.00024 2.77746 D29 1.13112 0.00001 0.00000 0.00021 0.00021 1.13133 D30 -1.75677 0.00000 0.00000 0.00014 0.00014 -1.75663 D31 1.17640 0.00000 0.00000 -0.00029 -0.00029 1.17611 D32 -1.71149 -0.00001 0.00000 -0.00036 -0.00036 -1.71185 D33 0.58343 -0.00001 0.00000 0.00137 0.00137 0.58480 D34 -1.51481 0.00000 0.00000 0.00151 0.00151 -1.51330 D35 2.76808 -0.00001 0.00000 0.00145 0.00145 2.76953 D36 -2.98998 -0.00001 0.00000 0.00051 0.00051 -2.98947 D37 1.19497 -0.00001 0.00000 0.00065 0.00065 1.19562 D38 -0.80534 -0.00001 0.00000 0.00060 0.00060 -0.80474 D39 -1.21198 0.00000 0.00000 0.00113 0.00113 -1.21085 D40 2.97297 0.00001 0.00000 0.00127 0.00127 2.97424 D41 0.97266 0.00000 0.00000 0.00122 0.00122 0.97388 D42 -1.61319 0.00001 0.00000 0.00126 0.00126 -1.61193 D43 2.57176 0.00001 0.00000 0.00140 0.00140 2.57316 D44 0.57145 0.00001 0.00000 0.00135 0.00135 0.57280 D45 0.95545 0.00002 0.00000 0.00082 0.00082 0.95627 D46 -0.98387 0.00000 0.00000 0.00078 0.00078 -0.98309 D47 3.06558 0.00002 0.00000 0.00068 0.00068 3.06626 D48 1.12625 0.00000 0.00000 0.00064 0.00064 1.12690 D49 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D50 -2.88838 -0.00001 0.00000 -0.00040 -0.00040 -2.88879 D51 2.88873 0.00001 0.00000 0.00005 0.00005 2.88878 D52 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D53 0.00215 0.00000 0.00000 -0.00218 -0.00218 -0.00003 D54 2.07714 -0.00001 0.00000 -0.00238 -0.00238 2.07475 D55 -2.17605 -0.00001 0.00000 -0.00240 -0.00240 -2.17844 D56 2.18049 0.00000 0.00000 -0.00212 -0.00212 2.17838 D57 -2.02771 0.00000 0.00000 -0.00232 -0.00232 -2.03003 D58 0.00230 0.00000 0.00000 -0.00233 -0.00233 -0.00003 D59 -2.07249 0.00000 0.00000 -0.00232 -0.00232 -2.07482 D60 0.00249 0.00000 0.00000 -0.00253 -0.00253 -0.00003 D61 2.03250 -0.00001 0.00000 -0.00254 -0.00254 2.02996 D62 -0.15999 0.00000 0.00000 0.00021 0.00021 -0.15978 D63 2.98905 0.00000 0.00000 0.00044 0.00044 2.98949 D64 0.16008 0.00000 0.00000 -0.00030 -0.00030 0.15978 D65 -2.98919 0.00000 0.00000 -0.00029 -0.00029 -2.98948 D66 -1.83714 -0.00001 0.00000 -0.00050 -0.00050 -1.83764 D67 -2.21753 -0.00001 0.00000 -0.00037 -0.00037 -2.21790 D68 0.09672 -0.00001 0.00000 -0.00004 -0.00004 0.09669 D69 2.80041 -0.00001 0.00000 -0.00065 -0.00065 2.79976 D70 1.29609 -0.00001 0.00000 -0.00075 -0.00075 1.29534 D71 0.91570 0.00000 0.00000 -0.00062 -0.00062 0.91508 D72 -3.05323 0.00000 0.00000 -0.00029 -0.00029 -3.05352 D73 -0.34954 -0.00001 0.00000 -0.00090 -0.00090 -0.35044 D74 1.83769 0.00000 0.00000 -0.00006 -0.00006 1.83763 D75 2.21804 0.00000 0.00000 -0.00015 -0.00015 2.21790 D76 -0.09698 0.00000 0.00000 0.00029 0.00029 -0.09669 D77 -2.79982 0.00000 0.00000 0.00005 0.00005 -2.79976 D78 -1.29529 0.00000 0.00000 -0.00006 -0.00006 -1.29535 D79 -0.91493 0.00000 0.00000 -0.00015 -0.00015 -0.91509 D80 3.05323 0.00000 0.00000 0.00029 0.00029 3.05352 D81 0.35039 0.00001 0.00000 0.00005 0.00005 0.35044 D82 0.00092 0.00000 0.00000 -0.00092 -0.00092 -0.00001 D83 0.02326 0.00000 0.00000 -0.00138 -0.00138 0.02188 D84 1.82139 0.00000 0.00000 -0.00046 -0.00046 1.82093 D85 -1.79673 0.00000 0.00000 -0.00010 -0.00010 -1.79682 D86 -0.02046 0.00000 0.00000 -0.00144 -0.00144 -0.02190 D87 0.00188 -0.00001 0.00000 -0.00189 -0.00189 -0.00001 D88 1.80001 0.00000 0.00000 -0.00097 -0.00098 1.79904 D89 -1.81811 0.00000 0.00000 -0.00061 -0.00061 -1.81872 D90 -1.82032 0.00000 0.00000 -0.00061 -0.00061 -1.82093 D91 -1.79798 0.00000 0.00000 -0.00107 -0.00107 -1.79905 D92 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D93 2.66522 0.00001 0.00000 0.00021 0.00021 2.66543 D94 1.79697 0.00000 0.00000 -0.00015 -0.00015 1.79682 D95 1.81932 0.00000 0.00000 -0.00061 -0.00061 1.81871 D96 -2.66574 0.00000 0.00000 0.00031 0.00031 -2.66543 D97 -0.00067 0.00000 0.00000 0.00067 0.00067 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004056 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-1.843041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\25-Mar-2 011\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\Title Card Required\\0,1\C,-1.3205373554,1.3652371677,0.2963607 223\C,-1.3217575143,-1.365744414,0.2965562993\C,-0.9535893934,-0.70189 13068,1.4624255924\C,-0.9529251328,0.7011462471,1.4623896691\H,-1.1666 957089,2.4398243601,0.2314094578\H,-1.1685698154,-2.4404022678,0.23134 24712\H,-0.4540389493,-1.2418363917,2.2622708879\H,-0.4525815698,1.240 5725404,2.2620911485\C,-2.4014302137,0.7792834687,-0.5889210854\H,-2.3 215990706,1.1760652708,-1.6064950446\H,-3.3634668675,1.141775916,-0.20 32764874\C,-2.4010204915,-0.7789601697,-0.590119946\H,-3.3638294686,-1 .1425406873,-0.2074321039\H,-2.3186467658,-1.1742524267,-1.6080731298\ O,2.0584486595,0.0009357819,0.4019263162\C,1.5025107364,-1.141215442,- 0.1867148472\C,1.5012416234,1.1421805165,-0.18714411\C,0.3819634041,-0 .697347019,-1.0447407722\O,1.9298989912,-2.241454605,0.0390484064\C,0. 3810631686,0.6966384867,-1.0449356069\O,1.9272540266,2.243023867,0.038 2542022\H,0.0117841775,-1.3441211703,-1.8287560314\H,0.0104872599,1.34 24361073,-1.8295656885\\Version=EM64L-G09RevB.01\State=1-A\HF=-612.683 3966\RMSD=6.310e-09\RMSF=1.856e-05\ZeroPoint=0.1812566\Thermal=0.19161 07\Dipole=-2.3221664,-0.0010938,-0.6277476\DipoleDeriv=0.2739042,-0.13 51831,0.0304056,-0.0518379,0.1163508,-0.0281427,0.2247892,-0.1277462,- 0.0474665,0.2746466,0.1351315,0.0305431,0.0512893,0.1165426,0.0284056, 0.2245602,0.1284726,-0.0467813,-0.2474357,-0.2612188,0.1138941,-0.2597 74,-0.0541438,0.0247136,-0.0348909,-0.0471521,0.0126795,-0.2472368,0.2 612563,0.1142111,0.2604664,-0.0537956,-0.0253019,-0.0342693,0.0465542, 0.0122583,0.0200678,0.0008411,-0.0217563,-0.0083892,-0.0602618,0.00032 65,-0.0238,-0.0210896,0.0519365,0.0199198,-0.0009289,-0.0216487,0.0082 852,-0.060418,-0.0002532,-0.023702,0.021056,0.0518534,0.0953706,0.0532 317,-0.100029,0.0173204,0.0361323,0.0400522,-0.0609021,0.0264298,0.012 5751,0.0953288,-0.0532903,-0.1000993,-0.0173987,0.0362095,-0.0398708,- 0.0610419,-0.0262976,0.0127034,0.0390399,-0.0205096,-0.0714054,-0.0038 555,0.0129496,-0.0089861,-0.0027208,-0.0780769,0.1727713,0.047625,-0.0 274146,0.0443662,-0.0018847,-0.0008117,0.0463812,-0.056178,0.0930155,- 0.1071934,-0.1321957,0.0921308,0.0136404,-0.0021786,0.0341285,-0.01975 45,0.0136197,-0.0097443,0.0247359,0.0385978,0.0203939,-0.0718651,0.003 5493,0.0128923,0.0089405,-0.0031307,0.0777554,0.1723701,-0.1323261,-0. 092197,0.0133838,0.0020339,0.0340905,0.0196321,0.0131275,0.009581,0.02 51589,0.0477873,0.0276514,0.0448833,0.0022999,-0.0006758,-0.0461186,-0 .0558602,-0.0928652,-0.1073039,-0.5652949,0.0004505,-0.1825764,0.00006 3,-1.4015304,0.0003,-0.3814423,0.0001185,-0.2890562,1.2363278,-0.21298 87,0.0953807,-0.4671486,1.7258816,0.0912957,0.7062916,-0.0113088,0.276 6858,1.2351057,0.2121142,0.0958627,0.4668534,1.7263789,-0.091899,0.704 8168,0.0110855,0.2771357,-0.4027777,0.1737196,0.0151738,0.3954591,-0.0 36577,-0.0777408,-0.2666082,0.0130947,0.0158273,-0.7008981,0.3153938,- 0.0069906,0.5004516,-1.1119805,-0.0482953,-0.239881,0.1700149,-0.30730 29,-0.4010889,-0.1738049,0.0145054,-0.3956182,-0.0367926,0.0776117,-0. 2663663,-0.0129922,0.0161913,-0.699817,-0.3147,-0.0069998,-0.4998863,- 1.1126948,0.0486438,-0.2392451,-0.169874,-0.3073207,0.0526945,-0.00468 98,-0.021484,0.0003856,0.0390617,-0.0409043,-0.0685881,-0.0460497,0.03 88254,0.052655,0.0046108,-0.0213956,-0.0004855,0.0390636,0.0409642,-0. 0685781,0.0460184,0.0387169\Polar=116.7459828,-0.0075137,120.9305421,- 1.7258892,0.0021791,93.0471432\PG=C01 [X(C10H10O3)]\NImag=1\\0.2731410 2,0.05688276,0.67322040,0.21296559,-0.13016189,0.44718045,-0.00759805, 0.00207277,0.01265664,0.27281557,-0.00206736,-0.00609316,-0.00417503,- 0.05652645,0.67334198,0.01266311,0.00415908,-0.04293460,0.21306302,0.1 3005728,0.44774078,0.00230802,0.01023595,0.01145907,-0.09153846,-0.028 27916,-0.08362585,0.25890864,-0.00947773,-0.03353790,0.06817523,-0.040 87495,-0.16855702,-0.06419846,-0.04948422,0.66214160,-0.00315238,0.027 06052,0.02655440,-0.10358813,-0.12217149,-0.26847214,0.22251046,-0.012 94548,0.61768872,-0.09148952,0.02819389,-0.08349619,0.00231812,-0.0102 6601,0.01139172,-0.07364966,-0.02220271,-0.03376842,0.25915560,0.04079 778,-0.16857346,0.06413223,0.00944491,-0.03356604,-0.06816834,0.021948 34,-0.32106088,0.02885557,0.04993760,0.66198482,-0.10346158,0.12216555 ,-0.26826460,-0.00317017,-0.02704620,0.02652633,-0.03379918,-0.0287707 7,-0.10966524,0.22250709,0.01276078,0.61749427,-0.04611656,-0.04301542 ,-0.00745914,-0.00057404,0.00178629,-0.00030476,0.00582840,0.00149525, -0.00235777,0.00335322,0.00721871,-0.00067346,0.04520404,-0.04462583,- 0.33399175,0.02149518,-0.00014492,0.00037789,-0.00040490,-0.00064463,0 .00073011,0.00314635,-0.00236964,-0.01027651,-0.00149157,0.04755863,0. 35036283,-0.00854915,0.01500685,-0.05145527,-0.00058380,-0.00090443,-0 .00105578,-0.00491629,0.00108351,-0.00417464,0.00313711,0.03052620,0.0 0320929,0.00949033,-0.02226404,0.05134765,-0.00057229,-0.00178600,-0.0 0029579,-0.04604440,0.04283610,-0.00744484,0.00335469,-0.00723994,-0.0 0068905,0.00583197,-0.00149197,-0.00236343,-0.00014482,0.00019157,0.00 027039,0.04511486,0.00014618,0.00037917,0.00040792,0.04445278,-0.33404 665,-0.02153486,0.00236609,-0.01027456,0.00148652,0.00064076,0.0007352 0,-0.00314546,-0.00019131,0.00004309,0.00013484,-0.04738194,0.35042477 ,-0.00058461,0.00090261,-0.00105797,-0.00854265,-0.01506618,-0.0514953 3,0.00311672,-0.03051554,0.00321656,-0.00491769,-0.00108086,-0.0041723 8,0.00027032,-0.00013502,0.00000844,0.00950702,0.02231346,0.05135822,0 .00595428,0.00029643,-0.00316464,0.00095084,0.00365462,-0.00847266,-0. 10062155,0.07344994,-0.10482023,0.00238036,-0.00510956,-0.00020390,0.0 0007529,-0.00008869,-0.00001576,-0.00307974,-0.00098849,0.00249256,0.0 9562886,-0.00057916,-0.00570535,-0.00189536,-0.01003008,0.01105936,-0. 01284215,0.06837039,-0.12766119,0.10084326,0.01492024,-0.01159994,0.02 512564,0.00012612,-0.00049425,0.00168489,-0.00063166,0.00072083,0.0006 8780,-0.07208338,0.13330561,-0.00332456,-0.00094859,0.00308547,-0.0159 7343,0.01418303,-0.01295624,-0.10144994,0.09936253,-0.20850051,0.00131 910,0.00001859,0.00464158,-0.00001674,-0.00017636,0.00020533,0.0019195 9,0.00030219,-0.00006326,0.11537914,-0.10912761,0.21626354,0.00097047, -0.00364479,-0.00846024,0.00595560,-0.00031075,-0.00316026,0.00237546, 0.00510349,-0.00022841,-0.10081990,-0.07351909,-0.10496393,-0.00307560 ,0.00098971,0.00249146,0.00007454,0.00008752,-0.00001793,-0.00234008,- 0.00032953,0.00191350,0.09583406,0.01003772,0.01105304,0.01283899,0.00 056616,-0.00570478,0.00189827,-0.01494086,-0.01159453,-0.02512050,-0.0 6842723,-0.12751342,-0.10071037,0.00063585,0.00071914,-0.00069074,-0.0 0012543,-0.00049412,-0.00168492,0.00033336,0.00121928,0.00007627,0.072 15595,0.13315969,-0.01599728,-0.01416649,-0.01293610,-0.00332558,0.000 95366,0.00308469,0.00131722,-0.00002218,0.00464244,-0.10157723,-0.0992 3729,-0.20844361,0.00191911,-0.00030390,-0.00006405,-0.00001636,0.0001 7670,0.00020594,0.00191398,-0.00007867,-0.00036054,0.11552185,0.108990 86,0.21619542,-0.12446835,-0.03539709,-0.06583758,0.00256003,0.0238391 3,0.00028223,-0.00013151,-0.00064171,0.00348704,-0.00574579,-0.0036520 1,-0.00780723,-0.00041701,0.00053534,-0.00053934,-0.00338208,0.0009504 1,-0.00262799,-0.00082352,-0.00023713,0.00059462,0.00411692,-0.0005047 8,0.00001657,0.51449305,-0.03216769,-0.10833381,-0.01575251,0.01219414 ,-0.01621273,0.01021655,0.00035213,-0.00458480,-0.00528654,0.01054752, 0.01828296,0.00226020,-0.02366902,-0.00662022,-0.01725018,-0.00201642, 0.00065784,0.00178258,-0.00062986,-0.00028897,-0.00032338,-0.00127236, -0.00099642,0.00385715,-0.02869975,0.45826256,-0.05825888,-0.02307118, -0.11210863,0.00413008,0.01920729,0.00603450,0.00265648,-0.00621975,-0 .00403631,-0.02388065,-0.00378870,-0.02350282,0.00050425,0.00164119,0. 00307594,-0.00379584,0.00076219,-0.00094998,0.00041594,-0.00031181,-0. 00004531,-0.00493621,0.00337455,-0.00097675,-0.02912046,-0.03560147,0. 57268866,-0.00126884,0.01088063,-0.02535531,-0.00024087,0.00075970,0.0 0009633,0.00017630,-0.00031332,0.00022543,-0.00177044,-0.00352308,-0.0 0303161,0.00043050,0.00001017,0.00108463,-0.00013802,0.00008709,-0.000 04185,0.00001700,0.00004732,0.00003448,-0.00073017,0.00076098,-0.00095 174,-0.05002245,-0.00789558,0.02432168,0.05686396,0.00375003,0.0061334 6,-0.01119317,-0.00206660,-0.00354224,-0.00050374,0.00015002,-0.000767 44,-0.00058326,-0.00266171,0.00058230,-0.00156472,0.00055593,0.0003665 3,0.00024091,0.00077573,-0.00043220,0.00079865,0.00008710,0.00010391,0 .00000927,-0.00047696,0.00030494,-0.00028376,-0.00845824,-0.08341007,0 .08657944,0.01011072,0.09047611,0.00092889,0.00685927,-0.01668005,-0.0 0072206,-0.00024265,0.00104673,0.00018981,-0.00140517,-0.00000802,-0.0 0234293,-0.00247818,-0.00206322,-0.00021667,-0.00031060,0.00044469,0.0 0023151,-0.00004597,-0.00013586,0.00015393,0.00009178,-0.00006658,-0.0 0085901,0.00070167,-0.00038676,0.02082121,0.08714579,-0.27614511,-0.02 242666,-0.09152266,0.29947906,-0.02467890,0.00579480,0.00165223,0.0003 4922,-0.00047843,-0.00113546,0.00020881,0.00196920,0.00114772,0.000851 05,-0.00346318,0.00188083,0.00040411,-0.00047433,-0.00018155,-0.000089 65,-0.00008352,0.00012272,-0.00011421,-0.00000859,0.00003314,0.0006893 7,-0.00011475,-0.00037110,-0.24392510,0.07494175,0.08415398,-0.0021645 6,0.00036815,0.00221668,0.26606307,-0.01032520,0.00488903,0.00307247,- 0.00155453,-0.00338132,-0.00238254,-0.00029900,0.00071533,0.00094766,- 0.00080702,-0.00105801,0.00063242,0.00068236,0.00000870,0.00016635,0.0 0150819,-0.00008458,0.00027384,0.00001376,0.00005094,0.00008391,0.0005 0469,-0.00008641,-0.00013551,0.07003800,-0.06974354,-0.02824039,-0.010 28062,0.00379838,0.00384949,-0.07472040,0.08334072,-0.01942625,0.00643 238,0.00413376,-0.00045671,0.00044746,-0.00037478,-0.00004097,-0.00036 730,0.00058256,-0.00135502,-0.00109838,0.00023454,0.00060834,-0.000041 97,0.00056512,-0.00005697,0.00000552,0.00012621,-0.00007520,-0.0000025 9,0.00003189,0.00095320,-0.00015441,-0.00035153,0.08041665,-0.02901239 ,-0.08265184,0.02901127,-0.00954398,-0.01196255,-0.08782117,0.03204879 ,0.08710650,0.00256791,-0.02389616,0.00024767,-0.12430042,0.03538219,- 0.06578696,-0.00568397,0.00367774,-0.00779669,-0.00013668,0.00062445,0 .00349841,-0.00339458,-0.00094980,-0.00263217,-0.00041728,-0.00053330, -0.00053692,0.00413453,0.00050154,0.00000895,-0.00082798,0.00023890,0. 00059707,-0.07131543,-0.00536758,-0.00278808,-0.00108426,-0.00254910,0 .00073122,0.00216353,0.02599946,-0.00035114,0.51470289,-0.01223428,-0. 01618634,-0.01020434,0.03220154,-0.10841766,0.01587933,-0.01052839,0.0 1827502,-0.00227182,-0.00034979,-0.00457449,0.00527901,0.00201410,0.00 065894,-0.00177943,0.02365890,-0.00664993,0.01727540,0.00126772,-0.000 99945,-0.00385605,0.00063100,-0.00028978,0.00032292,0.00545338,-0.1598 9933,0.00214380,0.00021676,-0.01163612,-0.00240792,-0.00159803,-0.0160 9336,0.00214867,0.02871011,0.45830625,0.00411818,-0.01914262,0.0059842 8,-0.05823586,0.02315674,-0.11229766,-0.02384470,0.00382097,-0.0234961 2,0.00266335,0.00620920,-0.00402557,-0.00377514,-0.00075209,-0.0009403 0,0.00050885,-0.00165025,0.00309211,-0.00494315,-0.00336696,-0.0009660 0,0.00041423,0.00031149,-0.00004360,-0.00274655,-0.00231700,-0.0819461 2,-0.00131309,0.02702432,0.00323550,-0.00030588,-0.01032385,-0.0002779 3,-0.02919539,0.03547892,0.57245033,0.00035770,0.00048505,-0.00113560, -0.02463657,-0.00580902,0.00159187,0.00084394,0.00346411,0.00187881,0. 00020648,-0.00196709,0.00114645,-0.00008832,0.00008444,0.00012326,0.00 040887,0.00047534,-0.00018133,0.00068918,0.00011257,-0.00037299,-0.000 11367,0.00000873,0.00003317,0.00218263,0.00161075,-0.00029623,0.000140 06,0.00027564,-0.00061752,0.00253690,0.00092396,-0.00041976,-0.2442496 2,-0.07521996,0.08362221,0.26640792,0.00156490,-0.00341327,0.00238732, 0.01034792,0.00490622,-0.00305564,0.00081003,-0.00106782,-0.00062956,0 .00029705,0.00071733,-0.00094522,-0.00151498,-0.00008478,-0.00027711,- 0.00068144,0.00001224,-0.00016909,-0.00050613,-0.00008517,0.00013647,- 0.00001375,0.00005097,-0.00008403,-0.02602878,-0.01611739,0.01019666,- 0.00061255,-0.00386946,-0.00009793,-0.00092475,0.00135402,0.00002304,- 0.07031042,-0.06988635,0.02815802,0.07502828,0.08350382,-0.00045839,-0 .00045464,-0.00037648,-0.01948281,-0.00646223,0.00408689,-0.00133905,0 .00111465,0.00023147,-0.00004094,0.00035570,0.00058758,-0.00006089,-0. 00000560,0.00012696,0.00060978,0.00004118,0.00056863,0.00095614,0.0001 5275,-0.00035564,-0.00007669,0.00000296,0.00003249,-0.00038697,-0.0021 9132,-0.00026744,-0.00026398,0.00060767,0.00048760,-0.00041880,-0.0000 2799,0.00205355,0.07989312,0.02892097,-0.08213100,-0.08726521,-0.03190 446,0.08655344,-0.00023729,-0.00075670,0.00009507,-0.00121914,-0.01082 372,-0.02534595,-0.00176086,0.00351536,-0.00302831,0.00017712,0.000313 48,0.00022429,-0.00013791,-0.00008715,-0.00004132,0.00042633,-0.000009 91,0.00108245,-0.00073396,-0.00075834,-0.00094829,0.00001681,-0.000047 26,0.00003453,-0.00109904,-0.00018981,-0.00130529,0.00124231,0.0002883 2,-0.00015085,0.00014621,0.00062003,-0.00026318,-0.05012015,0.00803602 ,0.02489250,-0.00224746,0.01023610,0.02905147,0.05702635,0.00206147,-0 .00351333,0.00048945,-0.00379399,0.00612942,0.01119147,0.00265910,0.00 058375,0.00156796,-0.00015309,-0.00077317,0.00058295,-0.00077102,-0.00 043008,-0.00079363,-0.00055434,0.00036474,-0.00024426,0.00047915,0.000 30486,0.00028206,-0.00008674,0.00010380,-0.00000902,0.00264614,-0.0115 8708,-0.02702860,-0.00028469,0.00136849,-0.00021688,-0.00028037,-0.003 89696,-0.00061706,0.00862422,-0.08319952,-0.08624992,-0.00039864,0.003 79537,0.00958095,-0.01030708,0.09021690,-0.00072671,0.00023132,0.00104 997,0.00094453,-0.00685037,-0.01672939,-0.00233187,0.00248907,-0.00207 048,0.00019147,0.00140606,-0.00000549,0.00023018,0.00004393,-0.0001380 3,-0.00022013,0.00030954,0.00044725,-0.00086267,-0.00070159,-0.0003868 4,0.00015343,-0.00009174,-0.00006659,0.00072383,0.00238549,0.00319372, -0.00015217,0.00021542,0.00202895,-0.00061852,0.00009759,0.00049459,0. 02139877,-0.08683495,-0.27627422,0.00224602,-0.00380064,-0.01188954,-0 .02304911,0.09118456,0.29961612,0.00215947,-0.00056992,-0.00180946,0.0 0214658,0.00056728,-0.00179205,0.00077701,0.00046009,0.00056000,0.0007 8034,-0.00045893,0.00056220,-0.00042215,0.00002275,0.00010475,-0.00041 955,-0.00002292,0.00010394,-0.00025605,-0.00002602,0.00022725,-0.00025 858,0.00002579,0.00022782,-0.00014462,-0.00020910,-0.00012870,0.000183 65,-0.00015182,0.00016405,-0.00017377,-0.00000394,0.00007401,-0.000142 41,0.00021019,-0.00012954,-0.00017321,0.00000277,0.00007476,0.00018408 ,0.00015231,0.00016483,0.23327602,-0.00393231,0.00069685,0.00635174,0. 00394332,0.00069815,-0.00634324,0.00137085,0.00094015,-0.00130194,-0.0 0136671,0.00093258,0.00130965,-0.00028595,0.00055280,-0.00014089,0.000 28131,0.00055041,0.00014155,0.00000563,0.00006174,-0.00032601,-0.00000 440,0.00005974,0.00032673,0.00171157,-0.00075256,-0.00077926,-0.000063 07,0.00023657,-0.00033141,0.00050610,0.00059337,0.00031184,-0.00171370 ,-0.00075700,0.00076847,-0.00050483,0.00059562,-0.00031002,0.00006034, 0.00023647,0.00033268,-0.00007138,0.36794947,0.00019897,0.00032825,-0. 00196619,0.00020417,-0.00033160,-0.00196863,0.00045339,0.00142733,0.00 093527,0.00044574,-0.00142648,0.00093301,0.00002447,-0.00007729,-0.000 02400,0.00002273,0.00007691,-0.00002350,-0.00019944,-0.00060968,0.0005 1239,-0.00019672,0.00061049,0.00051330,-0.00057442,0.00011761,0.000026 10,0.00012715,-0.00012461,0.00034454,-0.00028114,-0.00017373,0.0002936 2,-0.00057904,-0.00011899,0.00002247,-0.00028243,0.00017416,0.00029352 ,0.00012590,0.00012548,0.00034738,0.17136067,0.00005034,0.21079804,0.0 0091503,0.00017079,-0.00560114,-0.01924459,-0.00211623,0.01026932,-0.0 0171610,-0.00240885,0.00186797,0.00251227,-0.00058068,-0.00171245,0.00 026353,-0.00018644,0.00012639,0.00208255,0.00032011,-0.00063543,-0.000 02885,0.00023644,-0.00052374,0.00004766,-0.00044083,-0.00025130,-0.001 29428,0.00022070,0.00018461,-0.00013566,-0.00023784,0.00043475,0.00000 244,-0.00017371,-0.00017484,0.00109077,0.00093781,-0.00130882,0.000606 22,-0.00066141,0.00062525,-0.00047081,-0.00004725,0.00039817,-0.125704 58,-0.02246719,-0.06275062,0.44885303,0.00281873,-0.00284493,-0.002340 77,0.00592715,0.00190116,-0.00311983,-0.00006744,0.00181546,0.00117372 ,0.00033489,-0.00087480,0.00017505,0.00013541,-0.00018159,0.00004191,- 0.00402957,-0.00173876,0.00086478,-0.00020036,0.00038087,0.00124695,0. 00029630,-0.00051166,-0.00058168,-0.00066424,0.00032280,0.00063166,0.0 0009052,-0.00019959,-0.00007322,-0.00052094,-0.00044024,-0.00022500,-0 .00158704,-0.00100136,-0.00063280,-0.00034889,0.00035262,0.00029475,0. 00008690,0.00027799,0.00033151,-0.01677068,-0.07904720,-0.01924328,-0. 25777066,0.93297594,0.00476262,-0.00014437,-0.01174965,-0.00062285,-0. 00132333,0.00408892,0.00270751,-0.00066425,0.00152323,0.00387267,-0.00 581333,0.00028379,0.00006903,-0.00027045,0.00006171,0.00095711,0.00024 928,-0.00002591,0.00036653,0.00079526,-0.00127389,-0.00027878,-0.00036 550,0.00000184,-0.00211498,0.00048269,0.00085507,-0.00001426,-0.000042 27,0.00046981,-0.00035384,-0.00014883,-0.00029728,0.00295285,0.0010364 4,-0.00071077,0.00110242,-0.00081632,0.00012378,0.00016349,-0.00006396 ,-0.00021228,-0.06256810,-0.02559958,-0.11434994,0.17989399,-0.1341011 7,0.33885091,-0.01929389,0.00213776,0.01030638,0.00091280,-0.00016644, -0.00558270,0.00250777,0.00057736,-0.00170829,-0.00171394,0.00239476,0 .00187852,0.00208141,-0.00032194,-0.00063611,0.00026204,0.00018575,0.0 0012611,0.00004899,0.00044150,-0.00025187,-0.00003076,-0.00023587,-0.0 0052248,0.00108745,-0.00093828,-0.00131583,-0.00046686,0.00004665,0.00 039646,0.00060773,0.00066024,0.00062622,-0.00129194,-0.00022046,0.0001 8088,0.00000368,0.00017501,-0.00017335,-0.00013861,0.00023808,0.000433 61,-0.12577088,0.02241222,-0.06279739,0.03133759,0.02313327,0.03692329 ,0.44823874,-0.00595048,0.00192864,0.00313785,-0.00282173,-0.00284504, 0.00232803,-0.00032775,-0.00087496,-0.00017729,0.00006167,0.00180501,- 0.00117653,0.00405144,-0.00175012,-0.00087267,-0.00013322,-0.00017996, -0.00004197,-0.00029714,-0.00051117,0.00057958,0.00020021,0.00038526,- 0.00124832,0.00158800,-0.00100749,0.00062434,-0.00008747,0.00027685,-0 .00032656,0.00034927,0.00035453,-0.00029235,0.00066298,0.00032423,-0.0 0062360,0.00052098,-0.00044276,0.00022271,-0.00009073,-0.00020035,0.00 007190,0.01671705,-0.07903956,0.01917578,-0.02296890,-0.10204836,-0.02 377230,0.25721030,0.93378971,-0.00056953,0.00133501,0.00406591,0.00475 905,0.00014532,-0.01172081,0.00386345,0.00581402,0.00029353,0.00272465 ,0.00064043,0.00152738,0.00095339,-0.00024775,-0.00002442,0.00006977,0 .00026951,0.00006019,-0.00027752,0.00036504,0.00000154,0.00036660,-0.0 0079473,-0.00127745,0.00293911,-0.00102647,-0.00072649,0.00015770,0.00 006282,-0.00020969,0.00110180,0.00081227,0.00012324,-0.00211236,-0.000 48247,0.00084575,-0.00035049,0.00014934,-0.00029687,-0.00001893,0.0000 4047,0.00046910,-0.06260174,0.02555593,-0.11439175,0.03688744,0.023855 53,0.02558597,0.17960622,0.13409060,0.33878478,0.00496619,0.00457403,- 0.01243433,0.02759761,0.00963840,-0.05170141,-0.00008912,0.02897573,0. 02340951,0.00218577,-0.02087563,0.01206986,-0.00103132,-0.00003675,0.0 0052831,-0.00304395,-0.00065324,0.00137533,-0.00172988,0.00002820,0.00 134807,-0.00084047,-0.00011256,0.00045537,-0.00050335,-0.00085855,0.00 071948,0.00014484,0.00006019,0.00028878,-0.00005927,-0.00020499,0.0003 3486,-0.02180275,-0.00396416,0.00626496,-0.00289944,0.00241592,-0.0011 1210,-0.00036419,0.00003663,0.00179976,-0.01698263,-0.02102538,-0.0289 0221,-0.13961012,0.01205446,-0.06413685,-0.00841419,-0.01848029,-0.011 88027,0.30987809,0.02449525,-0.00463250,-0.04956366,0.02643471,-0.0099 3174,-0.04750853,0.00461239,0.03566958,0.02777266,0.00863403,-0.040143 64,0.02146646,-0.00093024,-0.00024079,0.00048690,-0.00604887,-0.000984 41,0.00441214,-0.00214323,0.00040224,0.00085855,-0.00219083,-0.0002463 3,0.00133281,-0.00510414,-0.00005229,0.00274395,0.00048031,-0.00009247 ,0.00133739,-0.00163354,-0.00049359,-0.00009565,-0.00375984,0.00152628 ,0.00271414,-0.00046488,0.00020095,-0.00027650,0.00015711,0.00007238,0 .00038265,-0.02416865,-0.00992571,-0.01243938,0.03471402,-0.09058958,0 .00366573,-0.01792730,-0.02406696,-0.02820867,0.00001979,0.67529459,-0 .00679214,-0.00234227,0.01371291,-0.02004991,-0.00461167,0.02403547,0. 00280280,-0.02499280,-0.02478200,-0.00009531,0.01705720,-0.01229300,0. 00090758,-0.00006423,-0.00055198,0.00103084,-0.00028783,-0.00058221,0. 00121033,-0.00008026,-0.00068520,0.00058244,0.00040555,-0.00013026,0.0 0105431,-0.00016013,-0.00092623,0.00039952,0.00033156,-0.00039182,0.00 032288,0.00014389,-0.00012184,0.00347199,-0.00030096,-0.00153198,-0.00 052600,0.00015658,-0.00021052,-0.00231922,0.00031370,-0.00040548,-0.03 167266,-0.01196400,-0.01439129,-0.07476460,0.00331802,-0.12296157,-0.0 0187648,-0.01903112,0.00158190,0.25496228,0.16728294,0.42225327,-0.000 06467,0.00014272,0.00185642,0.00240201,0.00185568,-0.00208844,-0.00072 412,-0.00045402,-0.00089911,-0.00088882,0.00114402,-0.00011350,-0.0001 0954,0.00002847,0.00000696,0.00033939,0.00017157,-0.00026280,0.0000230 3,0.00003812,0.00002163,0.00011365,0.00013493,-0.00000325,0.00021525,- 0.00010210,-0.00004205,0.00008390,0.00004068,-0.00011712,-0.00005865,0 .00003190,0.00001843,-0.00064182,-0.00034746,0.00077591,-0.00036849,0. 00029171,-0.00023591,0.00016085,0.00000818,-0.00010222,0.02736579,-0.0 0974741,0.01008442,-0.18643368,0.23650083,-0.06814914,-0.00265693,0.00 063018,-0.00709443,-0.00637803,0.03714150,-0.01100777,0.16992450,-0.00 010775,0.00055590,-0.00286864,-0.00505517,-0.00228072,0.00113982,0.001 04263,0.00152385,0.00109592,0.00114288,-0.00265011,0.00140023,0.000041 94,0.00007697,-0.00006312,0.00228684,0.00105594,-0.00054270,-0.0000032 6,-0.00011559,-0.00076454,-0.00032637,0.00012396,0.00032121,-0.0003005 5,-0.00018368,0.00001386,-0.00007469,0.00004778,0.00016680,0.00016538, 0.00025637,0.00008383,0.00122008,0.00100421,-0.00004431,0.00029694,-0. 00037976,0.00016096,-0.00008626,-0.00006413,0.00015848,0.00766551,-0.1 0049616,-0.00235464,0.24219820,-0.65540996,0.13134989,-0.01709146,0.01 926979,-0.01930170,0.02706692,-0.02203291,0.01261498,-0.26629980,0.766 86476,-0.00076668,0.00004940,0.00308117,0.00091089,0.00050737,0.000295 22,-0.00020173,-0.00053069,-0.00125991,-0.00095543,0.00215058,-0.00045 570,-0.00018885,0.00004980,0.00010266,-0.00063297,-0.00028911,-0.00019 537,-0.00015440,-0.00022933,0.00079335,0.00013486,0.00007516,-0.000081 58,0.00056133,-0.00005451,-0.00023939,0.00003254,-0.00005517,-0.000103 27,0.00004057,-0.00003503,0.00006132,-0.00054447,-0.00028782,-0.000125 54,-0.00018733,0.00015665,0.00002420,0.00004724,0.00000655,0.00008016, 0.01268773,-0.01932264,0.02328927,-0.07130218,0.12833211,-0.11277060,- 0.00807985,0.00252766,-0.00252133,-0.01417304,0.02789713,0.00916585,0. 08106021,-0.13375278,0.08142975,0.02760563,-0.00970245,-0.05186301,0.0 0498646,-0.00457525,-0.01248971,0.00222072,0.02091736,0.01209513,-0.00 010751,-0.02901045,0.02346488,-0.00305202,0.00065825,0.00138385,-0.001 02982,0.00004006,0.00052761,-0.00084194,0.00011451,0.00045620,-0.00173 741,-0.00002698,0.00135184,-0.02180468,0.00396436,0.00633773,-0.000339 96,-0.00003572,0.00179246,-0.00290626,-0.00240997,-0.00111915,-0.00051 909,0.00086584,0.00073156,-0.00006504,0.00020466,0.00033236,0.00014833 ,-0.00005797,0.00029384,-0.01704650,0.02099657,-0.02891250,-0.00847014 ,0.01849209,-0.01194159,-0.13951229,-0.01213917,-0.06413917,-0.0755377 9,-0.02980651,-0.02237244,-0.00306592,0.00313606,-0.00264808,0.3098213 4,-0.02649944,-0.00993339,0.04764266,-0.02447152,-0.00459753,0.0494897 2,-0.00866768,-0.04014216,-0.02145648,-0.00459717,0.03570028,-0.027810 56,0.00606930,-0.00099872,-0.00443295,0.00092624,-0.00024406,-0.000483 84,0.00218691,-0.00024936,-0.00133019,0.00215098,0.00039961,-0.0008618 8,0.00376315,0.00151544,-0.00271768,-0.00015583,0.00006494,-0.00038243 ,0.00046308,0.00020246,0.00027569,0.00510851,-0.00006011,-0.00273331,0 .00163320,-0.00049337,0.00009665,-0.00047697,-0.00009281,-0.00134327,0 .02415343,-0.00988769,0.01240027,0.01799121,-0.02400581,0.02821879,-0. 03485654,-0.09064095,-0.00373971,0.03008790,-0.34550988,-0.02121670,-0 .00124082,0.00481557,-0.00326301,-0.00018819,0.67497888,-0.02010434,0. 00465400,0.02410515,-0.00677914,0.00234077,0.01368724,-0.00012061,-0.0 1706062,-0.01228806,0.00283658,0.02499886,-0.02482863,0.00103966,0.000 28225,-0.00058916,0.00090408,0.00006219,-0.00054900,0.00057799,-0.0004 0703,-0.00012788,0.00121325,0.00008005,-0.00068812,0.00348768,0.000288 05,-0.00153195,-0.00231153,-0.00031087,-0.00040379,-0.00052664,-0.0001 5427,-0.00021077,0.00105509,0.00015590,-0.00092098,0.00032332,-0.00014 405,-0.00012212,0.00040194,-0.00033275,-0.00039486,-0.03170574,0.01189 644,-0.01439950,-0.00188008,0.01905254,0.00159651,-0.07474348,-0.00339 542,-0.12289963,-0.02242389,0.02130779,-0.09451707,-0.00668857,0.00485 649,-0.00225121,0.25510102,-0.16718618,0.42242962,0.00238424,-0.001864 53,-0.00209408,-0.00006236,-0.00014390,0.00184695,-0.00088693,-0.00113 866,-0.00011323,-0.00072618,0.00045327,-0.00089947,0.00034566,-0.00017 781,-0.00026612,-0.00010923,-0.00002852,0.00000698,0.00011293,-0.00013 539,-0.00000262,0.00002380,-0.00003863,0.00001994,-0.00064003,0.000345 43,0.00078312,0.00016046,-0.00000760,-0.00010211,-0.00036944,-0.000291 06,-0.00023638,0.00021285,0.00010161,-0.00004138,-0.00005873,-0.000032 70,0.00001795,0.00008490,-0.00004025,-0.00011665,0.02736447,0.00990350 ,0.01007884,-0.00267392,-0.00065978,-0.00711840,-0.18584596,-0.2359420 7,-0.06791210,-0.00307123,0.00121860,-0.00667340,0.00059444,0.00211924 ,0.00143004,-0.00629713,-0.03709639,-0.01096231,0.16928423,0.00505846, -0.00230420,-0.00114207,0.00011511,0.00055616,0.00286212,-0.00114507,- 0.00264947,-0.00140109,-0.00104305,0.00153744,-0.00109810,-0.00229366, 0.00106254,0.00054462,-0.00004350,0.00007648,0.00006362,0.00032606,0.0 0012383,-0.00032008,0.00000497,-0.00011879,0.00076419,-0.00122043,0.00 100624,0.00005384,0.00008590,-0.00006345,-0.00016026,-0.00029793,-0.00 037956,-0.00016294,0.00030095,-0.00018492,-0.00001674,-0.00016585,0.00 025758,-0.00008330,0.00007603,0.00004807,-0.00016652,-0.00751345,-0.10 050355,0.00241869,0.01707285,0.01930130,0.01929489,-0.24166002,-0.6561 2007,-0.13128023,-0.00315729,0.00480272,-0.00486362,-0.00210601,-0.011 10118,-0.00369073,-0.02702530,-0.02209613,-0.01260062,0.26559198,0.767 63506,0.00090529,-0.00051151,0.00030580,-0.00076578,-0.00004914,0.0030 7479,-0.00095208,-0.00215029,-0.00045839,-0.00020338,0.00054169,-0.001 26182,-0.00063362,0.00029017,-0.00019702,-0.00018915,-0.00004965,0.000 10299,0.00013459,-0.00007508,-0.00008134,-0.00015461,0.00022775,0.0007 9625,-0.00054173,0.00028594,-0.00012360,0.00004806,-0.00000663,0.00007 936,-0.00018669,-0.00015584,0.00002450,0.00056214,0.00005446,-0.000238 26,0.00003994,0.00003515,0.00006150,0.00003373,0.00005575,-0.00010299, 0.01266448,0.01938022,0.02328568,-0.00807864,-0.00254436,-0.00252568,- 0.07107334,-0.12824421,-0.11270235,-0.00265525,0.00325622,-0.00224622, 0.00142599,0.00369497,0.00062360,-0.01410811,-0.02789693,0.00917817,0. 08079968,0.13361678,0.08134494,-0.00183141,0.00038537,0.00530022,-0.00 570617,0.00162433,0.01242252,-0.00145022,-0.00426350,-0.00308858,-0.00 125147,0.00510190,-0.00194010,-0.00009223,0.00001284,-0.00006873,0.000 66762,-0.00001769,-0.00031331,0.00029629,-0.00010714,-0.00020190,0.000 25784,0.00001011,-0.00018933,0.00061289,0.00037130,-0.00027248,-0.0001 4834,0.00000488,-0.00008471,0.00007294,-0.00015045,-0.00001250,0.00044 401,0.00053102,0.00193957,0.00044385,-0.00023758,-0.00023304,-0.000935 17,-0.00012450,-0.00071324,-0.00337064,-0.00155108,-0.00382581,-0.0037 4757,-0.01535102,-0.01239722,0.00180824,0.00190907,-0.00407429,-0.0673 0607,-0.04858782,-0.08903561,0.00041695,0.00007804,0.00215645,0.004908 02,-0.00482720,0.00047134,-0.00024350,-0.00088312,0.00077373,0.0781445 3,-0.00109222,-0.00053394,0.00124903,-0.00145007,0.00074206,0.00208270 ,0.00014604,-0.00078662,-0.00075680,-0.00032051,0.00116886,-0.00015411 ,0.00020570,-0.00001212,-0.00013519,-0.00009466,0.00012072,0.00031284, 0.00002470,-0.00000009,-0.00000379,0.00007525,-0.00002302,-0.00003726, 0.00018880,-0.00009359,-0.00024827,0.00006592,-0.00008366,0.00003685,0 .00005927,0.00004417,0.00009901,-0.00019473,-0.00016538,-0.00003872,0. 00001811,0.00004947,0.00026380,0.00031114,0.00033990,0.00018687,0.0038 2545,0.00315443,0.00143208,0.00021319,0.00819265,0.00904677,0.00402214 ,-0.00661592,0.00101610,-0.05725725,-0.16021696,-0.13357845,-0.0002677 5,-0.00027090,-0.00124903,-0.01165496,-0.00882577,-0.02184805,-0.00240 251,-0.00061402,-0.00100762,0.06582559,0.16319244,0.00096386,0.0002622 0,-0.00307005,0.00466756,-0.00150065,-0.01062892,0.00066662,0.00321496 ,0.00235075,0.00087583,-0.00334493,0.00119286,-0.00000931,0.00001366,0 .00006821,-0.00031825,0.00041870,-0.00000393,-0.00025796,0.00003730,0. 00019216,-0.00015349,0.00005589,0.00014204,-0.00023332,-0.00037067,0.0 0010822,0.00000748,0.00005553,0.00009562,-0.00005476,0.00006892,0.0000 4760,-0.00185846,-0.00052463,0.00018697,-0.00041740,0.00041951,0.00037 022,0.00031013,0.00018918,0.00085244,-0.00328583,-0.00116469,-0.000039 71,0.00207021,-0.01253058,-0.00718536,-0.00378001,0.00392655,0.0006184 0,-0.09654047,-0.14067386,-0.20247972,0.00015675,0.00234961,0.00091128 ,0.00240326,0.00816015,0.00846218,0.00139805,-0.00028438,0.00014769,0. 09186890,0.14227722,0.20849184,-0.00571018,-0.00161990,0.01246722,-0.0 0182976,-0.00038099,0.00530399,-0.00125724,-0.00510603,-0.00194345,-0. 00145240,0.00427246,-0.00309251,0.00066994,0.00001577,-0.00031711,-0.0 0009205,-0.00001282,-0.00006923,0.00025821,-0.00001051,-0.00018958,0.0 0029843,0.00010668,-0.00020282,0.00044902,-0.00053199,0.00193336,-0.00 093253,0.00013154,-0.00071010,0.00044444,0.00023831,-0.00023373,0.0006 1189,-0.00037347,-0.00027270,0.00007313,0.00015015,-0.00001269,-0.0001 4871,-0.00000536,-0.00008515,-0.00337185,0.00154201,-0.00382475,0.0018 1921,-0.00189993,-0.00407549,-0.00376017,0.01533781,-0.01239837,0.0048 9130,0.00485814,0.00044058,-0.00024909,0.00088465,0.00077315,-0.067357 01,0.04854382,-0.08916561,0.00041667,-0.00007763,0.00215475,-0.0019903 7,-0.00024663,0.00152062,0.07821909,0.00144618,0.00074086,-0.00208262, 0.00108952,-0.00053577,-0.00124216,0.00032023,0.00116449,0.00015212,-0 .00014587,-0.00078232,0.00075569,0.00009457,0.00012140,-0.00031260,-0. 00020592,-0.00001219,0.00013509,-0.00007527,-0.00002295,0.00003722,-0. 00002451,-0.00000018,0.00000376,0.00019492,-0.00016386,0.00003436,-0.0 0030513,0.00033642,-0.00018719,-0.00001824,0.00004955,-0.00026224,-0.0 0018945,-0.00009380,0.00024992,-0.00005894,0.00004392,-0.00009963,-0.0 0006690,-0.00008471,-0.00003798,-0.00383583,0.00315108,-0.00143771,-0. 00401532,-0.00662694,-0.00101408,-0.00021673,0.00820966,-0.00907066,0. 01166793,-0.00880898,0.02186962,0.00240489,-0.00061001,0.00100743,0.05 724314,-0.15989941,0.13346451,0.00026617,-0.00027208,0.00125217,0.0002 4664,0.00123730,-0.00105501,-0.06581607,0.16285854,0.00466599,0.001497 16,-0.01065968,0.00096295,-0.00026395,-0.00306728,0.00087876,0.0033410 2,0.00119287,0.00066788,-0.00321662,0.00235144,-0.00032029,-0.00041675 ,-0.00000136,-0.00000888,-0.00001355,0.00006816,-0.00015359,-0.0000555 8,0.00014199,-0.00025853,-0.00003706,0.00019252,-0.00185400,0.00052451 ,0.00019575,0.00031591,-0.00019074,0.00084485,-0.00041701,-0.00041963, 0.00036952,-0.00023559,0.00037355,0.00010866,-0.00005517,-0.00006886,0 .00004778,0.00000772,-0.00005442,0.00009652,-0.00328270,0.00115807,-0. 00004009,-0.00377425,-0.00392582,0.00062139,0.00206350,0.01251734,-0.0 0718691,0.00240325,-0.00815123,0.00845899,0.00139761,0.00028539,0.0001 4608,-0.09667799,0.14057120,-0.20273614,0.00015669,-0.00234804,0.00091 237,0.00151811,0.00105404,-0.00083080,0.09199962,-0.14216001,0.2087733 7\\0.00001200,0.00000238,-0.00003643,-0.00001946,0.00002299,0.00003401 ,-0.00000133,0.00002564,0.00000433,-0.00002562,-0.00003060,0.00003027, 0.00001001,-0.00000255,-0.00000760,0.00000636,0.00000963,-0.00002935,0 .00000534,-0.00000110,-0.00000545,0.00001414,-0.00000522,-0.00000419,- 0.00001111,0.00000812,0.00002819,0.00000055,-0.00000039,0.00001065,0.0 0000270,0.00000373,0.00002125,-0.00000232,-0.00001064,0.00001760,-0.00 000230,-0.00000355,0.00000549,0.00000747,-0.00000396,0.00001299,0.0000 3155,-0.00000525,0.00002375,0.00000529,0.00005915,-0.00000717,-0.00001 904,-0.00003657,0.00000128,0.00000692,0.00000147,-0.00004309,0.0000069 1,0.00002371,-0.00002032,-0.00001544,-0.00001628,-0.00003088,0.0000050 3,-0.00002249,-0.00001081,-0.00001195,-0.00003174,0.00000235,-0.000005 71,0.00001352,0.00000312\\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 28 minutes 17.2 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 25 14:52:10 2011.