Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65230/Gau-22056.inp -scrdir=/home/scan-user-1/run/65230/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22057. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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-G09RevC.01 23-Sep-2011 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861410.cx1b/rwf --------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g --------------------------------------------- 1/5=1,11=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.36201 -0.70461 -1.1131 C 0.36034 0.70021 -1.12169 C 1.43639 1.15367 -0.21148 O 1.97011 0.01042 0.38668 C 1.44897 -1.14057 -0.20285 O 1.82585 2.24705 0.05938 O 1.84979 -2.22898 0.07086 H 0.12883 -1.31629 -1.95458 H 0.11315 1.30466 -1.96393 C -2.33026 0.66652 -0.65222 C -1.31849 -1.35689 0.08924 C -0.94205 -0.7756 1.4444 C -1.35911 1.34856 0.08792 C -0.95955 0.78288 1.44141 C -2.31214 -0.70374 -0.64984 H -2.93878 1.19899 -1.35732 H -1.2066 -2.42074 -0.00705 H 0.00723 -1.16089 1.78381 H -1.68867 -1.13103 2.146 H -1.26564 2.41287 -0.01996 H -0.01662 1.19206 1.77069 H -1.70797 1.12446 2.14829 H -2.90755 -1.25459 -1.35201 The following ModRedundant input section has been read: B 1 11 D B 2 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4049 estimate D2E/DX2 ! ! R2 R(1,5) 1.4833 estimate D2E/DX2 ! ! R3 R(1,8) 1.0661 estimate D2E/DX2 ! ! R4 R(1,11) 2.1668 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.714 estimate D2E/DX2 ! ! R6 R(1,17) 2.5747 estimate D2E/DX2 ! ! R7 R(2,3) 1.4805 estimate D2E/DX2 ! ! R8 R(2,9) 1.0658 estimate D2E/DX2 ! ! R9 R(2,10) 2.7315 estimate D2E/DX2 ! ! R10 R(2,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R11 R(2,20) 2.6059 estimate D2E/DX2 ! ! R12 R(3,4) 1.3963 estimate D2E/DX2 ! ! R13 R(3,6) 1.1919 estimate D2E/DX2 ! ! R14 R(3,21) 2.458 estimate D2E/DX2 ! ! R15 R(4,5) 1.3942 estimate D2E/DX2 ! ! R16 R(4,18) 2.679 estimate D2E/DX2 ! ! R17 R(4,21) 2.6942 estimate D2E/DX2 ! ! R18 R(5,7) 1.1917 estimate D2E/DX2 ! ! R19 R(5,11) 2.7912 estimate D2E/DX2 ! ! R20 R(5,18) 2.4548 estimate D2E/DX2 ! ! R21 R(6,21) 2.727 estimate D2E/DX2 ! ! R22 R(7,18) 2.7331 estimate D2E/DX2 ! ! R23 R(8,11) 2.5047 estimate D2E/DX2 ! ! R24 R(9,13) 2.5258 estimate D2E/DX2 ! ! R25 R(10,13) 1.3986 estimate D2E/DX2 ! ! R26 R(10,15) 1.3704 estimate D2E/DX2 ! ! R27 R(10,16) 1.0728 estimate D2E/DX2 ! ! R28 R(11,12) 1.5219 estimate D2E/DX2 ! ! R29 R(11,15) 1.4001 estimate D2E/DX2 ! ! R30 R(11,17) 1.074 estimate D2E/DX2 ! ! R31 R(12,14) 1.5586 estimate D2E/DX2 ! ! R32 R(12,18) 1.0792 estimate D2E/DX2 ! ! R33 R(12,19) 1.0844 estimate D2E/DX2 ! ! R34 R(13,14) 1.5204 estimate D2E/DX2 ! ! R35 R(13,20) 1.0738 estimate D2E/DX2 ! ! R36 R(14,21) 1.0793 estimate D2E/DX2 ! ! R37 R(14,22) 1.0847 estimate D2E/DX2 ! ! R38 R(15,23) 1.0728 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.3694 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.6558 estimate D2E/DX2 ! ! A3 A(2,1,11) 107.6673 estimate D2E/DX2 ! ! A4 A(2,1,15) 89.9742 estimate D2E/DX2 ! ! A5 A(2,1,17) 131.9459 estimate D2E/DX2 ! ! A6 A(5,1,8) 118.4259 estimate D2E/DX2 ! ! A7 A(5,1,15) 128.1267 estimate D2E/DX2 ! ! A8 A(5,1,17) 89.251 estimate D2E/DX2 ! ! A9 A(8,1,15) 85.3769 estimate D2E/DX2 ! ! A10 A(8,1,17) 79.8278 estimate D2E/DX2 ! ! A11 A(15,1,17) 47.6688 estimate D2E/DX2 ! ! A12 A(1,2,3) 107.5568 estimate D2E/DX2 ! ! A13 A(1,2,9) 124.9075 estimate D2E/DX2 ! ! A14 A(1,2,10) 89.3002 estimate D2E/DX2 ! ! A15 A(1,2,13) 106.9936 estimate D2E/DX2 ! ! A16 A(1,2,20) 130.9474 estimate D2E/DX2 ! ! A17 A(3,2,9) 118.7319 estimate D2E/DX2 ! ! A18 A(3,2,10) 127.8823 estimate D2E/DX2 ! ! A19 A(3,2,13) 98.0341 estimate D2E/DX2 ! ! A20 A(3,2,20) 89.5578 estimate D2E/DX2 ! ! A21 A(9,2,10) 85.0868 estimate D2E/DX2 ! ! A22 A(9,2,20) 79.4347 estimate D2E/DX2 ! ! A23 A(10,2,20) 47.2204 estimate D2E/DX2 ! ! A24 A(2,3,4) 106.8823 estimate D2E/DX2 ! ! A25 A(2,3,6) 131.1614 estimate D2E/DX2 ! ! A26 A(2,3,21) 94.0667 estimate D2E/DX2 ! ! A27 A(4,3,6) 121.9281 estimate D2E/DX2 ! ! A28 A(3,4,5) 110.6041 estimate D2E/DX2 ! ! A29 A(3,4,18) 107.538 estimate D2E/DX2 ! ! A30 A(5,4,21) 107.677 estimate D2E/DX2 ! ! A31 A(18,4,21) 51.9437 estimate D2E/DX2 ! ! A32 A(1,5,4) 106.9031 estimate D2E/DX2 ! ! A33 A(1,5,7) 130.984 estimate D2E/DX2 ! ! A34 A(1,5,18) 93.9386 estimate D2E/DX2 ! ! A35 A(4,5,7) 122.0825 estimate D2E/DX2 ! ! A36 A(4,5,11) 112.9745 estimate D2E/DX2 ! ! A37 A(7,5,11) 103.807 estimate D2E/DX2 ! ! A38 A(11,5,18) 48.1136 estimate D2E/DX2 ! ! A39 A(2,10,15) 89.9776 estimate D2E/DX2 ! ! A40 A(2,10,16) 116.0806 estimate D2E/DX2 ! ! A41 A(13,10,15) 118.5228 estimate D2E/DX2 ! ! A42 A(13,10,16) 119.9745 estimate D2E/DX2 ! ! A43 A(15,10,16) 120.3261 estimate D2E/DX2 ! ! A44 A(1,11,12) 100.7942 estimate D2E/DX2 ! ! A45 A(5,11,8) 48.7333 estimate D2E/DX2 ! ! A46 A(5,11,12) 79.5328 estimate D2E/DX2 ! ! A47 A(5,11,15) 127.7545 estimate D2E/DX2 ! ! A48 A(5,11,17) 87.942 estimate D2E/DX2 ! ! A49 A(8,11,12) 125.2736 estimate D2E/DX2 ! ! A50 A(8,11,15) 88.3834 estimate D2E/DX2 ! ! A51 A(8,11,17) 83.2639 estimate D2E/DX2 ! ! A52 A(12,11,15) 117.8678 estimate D2E/DX2 ! ! A53 A(12,11,17) 115.6194 estimate D2E/DX2 ! ! A54 A(15,11,17) 119.2551 estimate D2E/DX2 ! ! A55 A(11,12,14) 112.1756 estimate D2E/DX2 ! ! A56 A(11,12,18) 111.1773 estimate D2E/DX2 ! ! A57 A(11,12,19) 106.2965 estimate D2E/DX2 ! ! A58 A(14,12,18) 111.5587 estimate D2E/DX2 ! ! A59 A(14,12,19) 108.7379 estimate D2E/DX2 ! ! A60 A(18,12,19) 106.565 estimate D2E/DX2 ! ! A61 A(2,13,14) 100.0452 estimate D2E/DX2 ! ! A62 A(9,13,10) 88.0728 estimate D2E/DX2 ! ! A63 A(9,13,14) 124.301 estimate D2E/DX2 ! ! A64 A(9,13,20) 83.3892 estimate D2E/DX2 ! ! A65 A(10,13,14) 118.1739 estimate D2E/DX2 ! ! A66 A(10,13,20) 119.3801 estimate D2E/DX2 ! ! A67 A(14,13,20) 115.8054 estimate D2E/DX2 ! ! A68 A(12,14,13) 112.1289 estimate D2E/DX2 ! ! A69 A(12,14,21) 111.6344 estimate D2E/DX2 ! ! A70 A(12,14,22) 108.7472 estimate D2E/DX2 ! ! A71 A(13,14,21) 111.1078 estimate D2E/DX2 ! ! A72 A(13,14,22) 106.3601 estimate D2E/DX2 ! ! A73 A(21,14,22) 106.5347 estimate D2E/DX2 ! ! A74 A(1,15,10) 90.748 estimate D2E/DX2 ! ! A75 A(1,15,23) 115.782 estimate D2E/DX2 ! ! A76 A(10,15,11) 118.4749 estimate D2E/DX2 ! ! A77 A(10,15,23) 120.3269 estimate D2E/DX2 ! ! A78 A(11,15,23) 119.9897 estimate D2E/DX2 ! ! A79 A(4,18,7) 49.4626 estimate D2E/DX2 ! ! A80 A(4,18,12) 108.927 estimate D2E/DX2 ! ! A81 A(5,18,12) 105.0179 estimate D2E/DX2 ! ! A82 A(7,18,12) 122.3696 estimate D2E/DX2 ! ! A83 A(3,21,14) 105.3366 estimate D2E/DX2 ! ! A84 A(4,21,6) 49.389 estimate D2E/DX2 ! ! A85 A(4,21,14) 108.7371 estimate D2E/DX2 ! ! A86 A(6,21,14) 123.0574 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.4243 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 146.2535 estimate D2E/DX2 ! ! D3 D(5,1,2,10) -130.2329 estimate D2E/DX2 ! ! D4 D(5,1,2,13) -104.9003 estimate D2E/DX2 ! ! D5 D(5,1,2,20) -105.7203 estimate D2E/DX2 ! ! D6 D(8,1,2,3) -145.7676 estimate D2E/DX2 ! ! D7 D(8,1,2,9) 0.9102 estimate D2E/DX2 ! ! D8 D(8,1,2,10) 84.4238 estimate D2E/DX2 ! ! D9 D(8,1,2,13) 109.7564 estimate D2E/DX2 ! ! D10 D(8,1,2,20) 108.9365 estimate D2E/DX2 ! ! D11 D(11,1,2,3) 104.2223 estimate D2E/DX2 ! ! D12 D(11,1,2,9) -109.0998 estimate D2E/DX2 ! ! D13 D(11,1,2,10) -25.5863 estimate D2E/DX2 ! ! D14 D(11,1,2,13) -0.2537 estimate D2E/DX2 ! ! D15 D(11,1,2,20) -1.0736 estimate D2E/DX2 ! ! D16 D(15,1,2,3) 129.8734 estimate D2E/DX2 ! ! D17 D(15,1,2,9) -83.4487 estimate D2E/DX2 ! ! D18 D(15,1,2,10) 0.0649 estimate D2E/DX2 ! ! D19 D(15,1,2,13) 25.3975 estimate D2E/DX2 ! ! D20 D(15,1,2,20) 24.5775 estimate D2E/DX2 ! ! D21 D(17,1,2,3) 104.8056 estimate D2E/DX2 ! ! D22 D(17,1,2,9) -108.5166 estimate D2E/DX2 ! ! D23 D(17,1,2,10) -25.003 estimate D2E/DX2 ! ! D24 D(17,1,2,13) 0.3296 estimate D2E/DX2 ! ! D25 D(17,1,2,20) -0.4903 estimate D2E/DX2 ! ! D26 D(2,1,5,4) 5.2842 estimate D2E/DX2 ! ! D27 D(2,1,5,7) -176.7385 estimate D2E/DX2 ! ! D28 D(2,1,5,18) 89.5199 estimate D2E/DX2 ! ! D29 D(8,1,5,4) 153.1505 estimate D2E/DX2 ! ! D30 D(8,1,5,7) -28.8723 estimate D2E/DX2 ! ! D31 D(8,1,5,18) -122.6138 estimate D2E/DX2 ! ! D32 D(15,1,5,4) -98.8915 estimate D2E/DX2 ! ! D33 D(15,1,5,7) 79.0857 estimate D2E/DX2 ! ! D34 D(15,1,5,18) -14.6558 estimate D2E/DX2 ! ! D35 D(17,1,5,4) -128.8496 estimate D2E/DX2 ! ! D36 D(17,1,5,7) 49.1276 estimate D2E/DX2 ! ! D37 D(17,1,5,18) -44.6139 estimate D2E/DX2 ! ! D38 D(2,1,11,12) -62.4403 estimate D2E/DX2 ! ! D39 D(2,1,15,10) -0.1293 estimate D2E/DX2 ! ! D40 D(2,1,15,23) 124.4195 estimate D2E/DX2 ! ! D41 D(5,1,15,10) 112.1514 estimate D2E/DX2 ! ! D42 D(5,1,15,23) -123.2999 estimate D2E/DX2 ! ! D43 D(8,1,15,10) -124.9171 estimate D2E/DX2 ! ! D44 D(8,1,15,23) -0.3683 estimate D2E/DX2 ! ! D45 D(17,1,15,10) 154.6392 estimate D2E/DX2 ! ! D46 D(17,1,15,23) -80.8121 estimate D2E/DX2 ! ! D47 D(1,2,3,4) -4.5747 estimate D2E/DX2 ! ! D48 D(1,2,3,6) 177.3778 estimate D2E/DX2 ! ! D49 D(1,2,3,21) -89.3977 estimate D2E/DX2 ! ! D50 D(9,2,3,4) -153.66 estimate D2E/DX2 ! ! D51 D(9,2,3,6) 28.2925 estimate D2E/DX2 ! ! D52 D(9,2,3,21) 121.517 estimate D2E/DX2 ! ! D53 D(10,2,3,4) 98.7173 estimate D2E/DX2 ! ! D54 D(10,2,3,6) -79.3302 estimate D2E/DX2 ! ! D55 D(10,2,3,21) 13.8943 estimate D2E/DX2 ! ! D56 D(13,2,3,4) 106.1722 estimate D2E/DX2 ! ! D57 D(13,2,3,6) -71.8752 estimate D2E/DX2 ! ! D58 D(13,2,3,21) 21.3492 estimate D2E/DX2 ! ! D59 D(20,2,3,4) 128.658 estimate D2E/DX2 ! ! D60 D(20,2,3,6) -49.3895 estimate D2E/DX2 ! ! D61 D(20,2,3,21) 43.835 estimate D2E/DX2 ! ! D62 D(1,2,10,15) -0.1285 estimate D2E/DX2 ! ! D63 D(1,2,10,16) -124.3207 estimate D2E/DX2 ! ! D64 D(3,2,10,15) -112.0115 estimate D2E/DX2 ! ! D65 D(3,2,10,16) 123.7963 estimate D2E/DX2 ! ! D66 D(9,2,10,15) 125.0032 estimate D2E/DX2 ! ! D67 D(9,2,10,16) 0.8109 estimate D2E/DX2 ! ! D68 D(20,2,10,15) -154.8538 estimate D2E/DX2 ! ! D69 D(20,2,10,16) 80.954 estimate D2E/DX2 ! ! D70 D(1,2,13,14) 62.9132 estimate D2E/DX2 ! ! D71 D(3,2,13,14) -48.2906 estimate D2E/DX2 ! ! D72 D(2,3,4,5) 8.1499 estimate D2E/DX2 ! ! D73 D(2,3,4,18) -61.6457 estimate D2E/DX2 ! ! D74 D(6,3,4,5) -173.582 estimate D2E/DX2 ! ! D75 D(6,3,4,18) 116.6224 estimate D2E/DX2 ! ! D76 D(2,3,21,14) 5.6009 estimate D2E/DX2 ! ! D77 D(3,4,5,1) -8.4091 estimate D2E/DX2 ! ! D78 D(3,4,5,7) 173.393 estimate D2E/DX2 ! ! D79 D(3,4,5,11) -61.7383 estimate D2E/DX2 ! ! D80 D(21,4,5,1) 60.9735 estimate D2E/DX2 ! ! D81 D(21,4,5,7) -117.2243 estimate D2E/DX2 ! ! D82 D(21,4,5,11) 7.6444 estimate D2E/DX2 ! ! D83 D(3,4,18,7) 134.179 estimate D2E/DX2 ! ! D84 D(3,4,18,12) 17.3407 estimate D2E/DX2 ! ! D85 D(21,4,18,7) 170.278 estimate D2E/DX2 ! ! D86 D(21,4,18,12) 53.4397 estimate D2E/DX2 ! ! D87 D(5,4,21,6) -134.1957 estimate D2E/DX2 ! ! D88 D(5,4,21,14) -16.297 estimate D2E/DX2 ! ! D89 D(18,4,21,6) -170.9005 estimate D2E/DX2 ! ! D90 D(18,4,21,14) -53.0019 estimate D2E/DX2 ! ! D91 D(4,5,11,8) 122.626 estimate D2E/DX2 ! ! D92 D(4,5,11,12) -38.0052 estimate D2E/DX2 ! ! D93 D(4,5,11,15) 79.262 estimate D2E/DX2 ! ! D94 D(4,5,11,17) -154.533 estimate D2E/DX2 ! ! D95 D(7,5,11,8) -103.087 estimate D2E/DX2 ! ! D96 D(7,5,11,12) 96.2818 estimate D2E/DX2 ! ! D97 D(7,5,11,15) -146.451 estimate D2E/DX2 ! ! D98 D(7,5,11,17) -20.246 estimate D2E/DX2 ! ! D99 D(18,5,11,8) 179.3127 estimate D2E/DX2 ! ! D100 D(18,5,11,12) 18.6815 estimate D2E/DX2 ! ! D101 D(18,5,11,15) 135.9488 estimate D2E/DX2 ! ! D102 D(18,5,11,17) -97.8462 estimate D2E/DX2 ! ! D103 D(1,5,18,12) -4.7295 estimate D2E/DX2 ! ! D104 D(11,5,18,12) -27.378 estimate D2E/DX2 ! ! D105 D(15,10,13,9) 89.5032 estimate D2E/DX2 ! ! D106 D(15,10,13,14) -38.9315 estimate D2E/DX2 ! ! D107 D(15,10,13,20) 170.8105 estimate D2E/DX2 ! ! D108 D(16,10,13,9) -78.1448 estimate D2E/DX2 ! ! D109 D(16,10,13,14) 153.4205 estimate D2E/DX2 ! ! D110 D(16,10,13,20) 3.1625 estimate D2E/DX2 ! ! D111 D(2,10,15,1) 0.0665 estimate D2E/DX2 ! ! D112 D(2,10,15,11) 46.7379 estimate D2E/DX2 ! ! D113 D(2,10,15,23) -120.7028 estimate D2E/DX2 ! ! D114 D(13,10,15,1) -46.9328 estimate D2E/DX2 ! ! D115 D(13,10,15,11) -0.2614 estimate D2E/DX2 ! ! D116 D(13,10,15,23) -167.7021 estimate D2E/DX2 ! ! D117 D(16,10,15,1) 120.6704 estimate D2E/DX2 ! ! D118 D(16,10,15,11) 167.3418 estimate D2E/DX2 ! ! D119 D(16,10,15,23) -0.0989 estimate D2E/DX2 ! ! D120 D(1,11,12,14) 66.4087 estimate D2E/DX2 ! ! D121 D(1,11,12,18) -59.2852 estimate D2E/DX2 ! ! D122 D(1,11,12,19) -174.8678 estimate D2E/DX2 ! ! D123 D(5,11,12,14) 90.1266 estimate D2E/DX2 ! ! D124 D(5,11,12,18) -35.5673 estimate D2E/DX2 ! ! D125 D(5,11,12,19) -151.1499 estimate D2E/DX2 ! ! D126 D(8,11,12,14) 72.3479 estimate D2E/DX2 ! ! D127 D(8,11,12,18) -53.346 estimate D2E/DX2 ! ! D128 D(8,11,12,19) -168.9286 estimate D2E/DX2 ! ! D129 D(15,11,12,14) -37.2201 estimate D2E/DX2 ! ! D130 D(15,11,12,18) -162.9139 estimate D2E/DX2 ! ! D131 D(15,11,12,19) 81.5034 estimate D2E/DX2 ! ! D132 D(17,11,12,14) 172.7094 estimate D2E/DX2 ! ! D133 D(17,11,12,18) 47.0155 estimate D2E/DX2 ! ! D134 D(17,11,12,19) -68.5671 estimate D2E/DX2 ! ! D135 D(5,11,15,10) -59.1409 estimate D2E/DX2 ! ! D136 D(5,11,15,23) 108.3434 estimate D2E/DX2 ! ! D137 D(8,11,15,10) -90.2259 estimate D2E/DX2 ! ! D138 D(8,11,15,23) 77.2583 estimate D2E/DX2 ! ! D139 D(12,11,15,10) 39.4598 estimate D2E/DX2 ! ! D140 D(12,11,15,23) -153.0559 estimate D2E/DX2 ! ! D141 D(17,11,15,10) -171.5812 estimate D2E/DX2 ! ! D142 D(17,11,15,23) -4.0969 estimate D2E/DX2 ! ! D143 D(11,12,14,13) 0.4432 estimate D2E/DX2 ! ! D144 D(11,12,14,21) -124.9727 estimate D2E/DX2 ! ! D145 D(11,12,14,22) 117.7736 estimate D2E/DX2 ! ! D146 D(18,12,14,13) 125.9285 estimate D2E/DX2 ! ! D147 D(18,12,14,21) 0.5126 estimate D2E/DX2 ! ! D148 D(18,12,14,22) -116.741 estimate D2E/DX2 ! ! D149 D(19,12,14,13) -116.8308 estimate D2E/DX2 ! ! D150 D(19,12,14,21) 117.7533 estimate D2E/DX2 ! ! D151 D(19,12,14,22) 0.4996 estimate D2E/DX2 ! ! D152 D(11,12,18,4) 74.6611 estimate D2E/DX2 ! ! D153 D(11,12,18,5) 42.3285 estimate D2E/DX2 ! ! D154 D(11,12,18,7) 21.2553 estimate D2E/DX2 ! ! D155 D(14,12,18,4) -51.3753 estimate D2E/DX2 ! ! D156 D(14,12,18,5) -83.7079 estimate D2E/DX2 ! ! D157 D(14,12,18,7) -104.7811 estimate D2E/DX2 ! ! D158 D(19,12,18,4) -169.9223 estimate D2E/DX2 ! ! D159 D(19,12,18,5) 157.7451 estimate D2E/DX2 ! ! D160 D(19,12,18,7) 136.6719 estimate D2E/DX2 ! ! D161 D(2,13,14,12) -66.1985 estimate D2E/DX2 ! ! D162 D(2,13,14,21) 59.5057 estimate D2E/DX2 ! ! D163 D(2,13,14,22) 175.0531 estimate D2E/DX2 ! ! D164 D(9,13,14,12) -72.1436 estimate D2E/DX2 ! ! D165 D(9,13,14,21) 53.5606 estimate D2E/DX2 ! ! D166 D(9,13,14,22) 169.108 estimate D2E/DX2 ! ! D167 D(10,13,14,12) 36.471 estimate D2E/DX2 ! ! D168 D(10,13,14,21) 162.1751 estimate D2E/DX2 ! ! D169 D(10,13,14,22) -82.2774 estimate D2E/DX2 ! ! D170 D(20,13,14,12) -172.2257 estimate D2E/DX2 ! ! D171 D(20,13,14,21) -46.5216 estimate D2E/DX2 ! ! D172 D(20,13,14,22) 69.0259 estimate D2E/DX2 ! ! D173 D(12,14,21,3) 82.4216 estimate D2E/DX2 ! ! D174 D(12,14,21,4) 50.1322 estimate D2E/DX2 ! ! D175 D(12,14,21,6) 103.3097 estimate D2E/DX2 ! ! D176 D(13,14,21,3) -43.5575 estimate D2E/DX2 ! ! D177 D(13,14,21,4) -75.8469 estimate D2E/DX2 ! ! D178 D(13,14,21,6) -22.6694 estimate D2E/DX2 ! ! D179 D(22,14,21,3) -158.9969 estimate D2E/DX2 ! ! D180 D(22,14,21,4) 168.7137 estimate D2E/DX2 ! ! D181 D(22,14,21,6) -138.1088 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362011 -0.704614 -1.113101 2 6 0 0.360341 0.700210 -1.121688 3 6 0 1.436390 1.153665 -0.211485 4 8 0 1.970106 0.010420 0.386683 5 6 0 1.448975 -1.140571 -0.202849 6 8 0 1.825852 2.247054 0.059384 7 8 0 1.849786 -2.228976 0.070859 8 1 0 0.128827 -1.316289 -1.954578 9 1 0 0.113150 1.304664 -1.963931 10 6 0 -2.330263 0.666518 -0.652222 11 6 0 -1.318494 -1.356888 0.089238 12 6 0 -0.942047 -0.775604 1.444396 13 6 0 -1.359107 1.348556 0.087918 14 6 0 -0.959551 0.782884 1.441409 15 6 0 -2.312144 -0.703737 -0.649841 16 1 0 -2.938776 1.198991 -1.357315 17 1 0 -1.206600 -2.420744 -0.007051 18 1 0 0.007230 -1.160893 1.783809 19 1 0 -1.688673 -1.131035 2.145996 20 1 0 -1.265636 2.412874 -0.019961 21 1 0 -0.016621 1.192064 1.770687 22 1 0 -1.707967 1.124457 2.148291 23 1 0 -2.907547 -1.254592 -1.352012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404852 0.000000 3 C 2.328177 1.480532 0.000000 4 O 2.312271 2.311350 1.396305 0.000000 5 C 1.483276 2.327631 2.294287 1.394240 0.000000 6 O 3.497127 2.436264 1.191868 2.265053 3.418597 7 O 2.436989 3.495819 3.419485 2.264755 1.191718 8 H 1.066116 2.193986 3.293747 3.260670 2.200505 9 H 2.196142 1.065758 2.201098 3.263240 3.296211 10 C 3.056264 2.731462 3.823511 4.472467 4.213092 11 C 2.166835 2.918301 3.739344 3.573918 2.791235 12 C 2.871654 3.234042 3.481521 3.196439 2.926364 13 C 2.936018 2.200000 2.818232 3.600490 3.763725 14 C 3.238009 2.884166 2.934292 3.208120 3.493459 15 C 2.713985 3.055468 4.206378 4.463414 3.812695 16 H 3.818186 3.344918 4.522948 5.343346 5.104772 17 H 2.574682 3.665798 4.450123 4.019583 2.954532 18 H 2.954005 3.468473 3.373555 2.678958 2.454760 19 H 3.874126 4.269622 4.532504 4.217198 3.919438 20 H 3.682787 2.605920 2.987178 4.050577 4.475437 21 H 3.472317 2.958015 2.457991 2.694222 3.388805 22 H 4.273989 3.892382 3.931459 4.227594 4.541419 23 H 3.324088 3.814891 5.096106 5.330555 4.506979 6 7 8 9 10 6 O 0.000000 7 O 4.476109 0.000000 8 H 4.430954 2.810177 0.000000 9 H 2.813405 4.432029 2.621016 0.000000 10 C 4.503085 5.136102 3.416838 2.845713 0.000000 11 C 4.782907 3.286164 2.504710 3.653623 2.380675 12 C 4.326198 3.434127 3.604461 4.130091 2.898736 13 C 3.309393 4.805832 3.672484 2.525778 1.398616 14 C 3.436897 4.340747 4.138094 3.608224 2.505132 15 C 5.131587 4.490816 2.834766 3.412120 1.370377 16 H 5.080075 6.059783 4.011676 3.113423 1.072834 17 H 5.566733 3.063387 2.606923 4.410191 3.348141 18 H 4.230264 2.733132 3.743590 4.487287 3.838952 19 H 5.302577 4.246453 4.489135 5.105947 3.387160 20 H 3.096949 5.591143 4.426503 2.628346 2.140781 21 H 2.726953 4.251636 4.493394 3.738568 3.391110 22 H 4.255777 5.312141 5.115133 4.501034 2.905139 23 H 6.054637 5.060257 3.096201 4.006101 2.124530 11 12 13 14 15 11 C 0.000000 12 C 1.521859 0.000000 13 C 2.705749 2.554609 0.000000 14 C 2.556527 1.558590 1.520384 0.000000 15 C 1.400066 2.503630 2.380016 2.900497 0.000000 16 H 3.354154 3.966805 2.146258 3.453019 2.124514 17 H 1.074049 2.209790 3.773579 3.524529 2.140916 18 H 2.160446 1.079248 3.322688 2.197766 3.392807 19 H 2.101974 1.084446 3.239239 2.165906 2.896205 20 H 3.771714 3.523556 1.073847 2.210466 3.347416 21 H 3.319533 2.198772 2.158349 1.079337 3.836984 22 H 3.247839 2.166179 2.101680 1.084657 3.396596 23 H 2.147733 3.451452 3.353721 3.968527 1.072842 16 17 18 19 20 16 H 0.000000 17 H 4.233926 0.000000 18 H 4.910669 2.503554 0.000000 19 H 4.389187 2.555651 1.734405 0.000000 20 H 2.461996 4.833996 4.200665 4.174880 0.000000 21 H 4.280588 4.198664 2.353115 2.886763 2.501367 22 H 3.716143 4.179152 2.880551 2.255575 2.560663 23 H 2.453787 2.462124 4.282298 3.706343 4.233266 21 22 23 21 H 0.000000 22 H 1.734303 0.000000 23 H 4.908648 4.398976 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 0.362011 -0.704614 -1.113101 2 6 0 0.360341 0.700210 -1.121688 3 6 0 1.436390 1.153665 -0.211485 4 8 0 1.970106 0.010420 0.386683 5 6 0 1.448975 -1.140571 -0.202849 6 8 0 1.825852 2.247054 0.059384 7 8 0 1.849786 -2.228976 0.070859 8 1 0 0.128827 -1.316289 -1.954578 9 1 0 0.113150 1.304664 -1.963931 10 6 0 -2.330263 0.666518 -0.652222 11 6 0 -1.318494 -1.356888 0.089238 12 6 0 -0.942047 -0.775604 1.444396 13 6 0 -1.359107 1.348556 0.087918 14 6 0 -0.959551 0.782884 1.441409 15 6 0 -2.312144 -0.703737 -0.649841 16 1 0 -2.938776 1.198991 -1.357315 17 1 0 -1.206600 -2.420744 -0.007051 18 1 0 0.007230 -1.160893 1.783809 19 1 0 -1.688673 -1.131035 2.145996 20 1 0 -1.265636 2.412874 -0.019961 21 1 0 -0.016621 1.192064 1.770687 22 1 0 -1.707967 1.124457 2.148291 23 1 0 -2.907547 -1.254592 -1.352012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2090833 0.8966626 0.6831981 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8369348359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=46074925. SCF Done: E(RHF) = -605.606538512 A.U. after 15 cycles Convg = 0.6179D-08 -V/T = 2.0022 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52102 -20.47044 -20.46959 -11.35097 -11.34992 Alpha occ. eigenvalues -- -11.23270 -11.23128 -11.22221 -11.22048 -11.19867 Alpha occ. eigenvalues -- -11.19795 -11.19573 -11.19536 -1.50278 -1.43808 Alpha occ. eigenvalues -- -1.38588 -1.17981 -1.10867 -1.04650 -1.04458 Alpha occ. eigenvalues -- -0.93996 -0.87314 -0.85513 -0.83533 -0.78668 Alpha occ. eigenvalues -- -0.73306 -0.70527 -0.69619 -0.68999 -0.65383 Alpha occ. eigenvalues -- -0.63146 -0.62820 -0.61506 -0.61253 -0.60492 Alpha occ. eigenvalues -- -0.58457 -0.56995 -0.56922 -0.52015 -0.51926 Alpha occ. eigenvalues -- -0.49709 -0.48610 -0.46774 -0.45758 -0.43723 Alpha occ. eigenvalues -- -0.35161 -0.32849 Alpha virt. eigenvalues -- 0.06534 0.09630 0.20965 0.22575 0.24010 Alpha virt. eigenvalues -- 0.27448 0.28578 0.28839 0.30139 0.30944 Alpha virt. eigenvalues -- 0.33132 0.33912 0.35729 0.36035 0.38160 Alpha virt. eigenvalues -- 0.38566 0.39881 0.40889 0.42062 0.44799 Alpha virt. eigenvalues -- 0.47659 0.48036 0.56070 0.58143 0.63408 Alpha virt. eigenvalues -- 0.66829 0.68455 0.70762 0.83513 0.87747 Alpha virt. eigenvalues -- 0.88780 0.91155 0.93894 0.94609 0.98142 Alpha virt. eigenvalues -- 0.98168 1.00231 1.01017 1.02669 1.03034 Alpha virt. eigenvalues -- 1.06718 1.07759 1.08229 1.09526 1.11588 Alpha virt. eigenvalues -- 1.13608 1.16267 1.19207 1.20587 1.22968 Alpha virt. eigenvalues -- 1.25637 1.26189 1.29455 1.29641 1.30131 Alpha virt. eigenvalues -- 1.32143 1.32924 1.33638 1.34797 1.38365 Alpha virt. eigenvalues -- 1.40080 1.41632 1.42925 1.51103 1.55440 Alpha virt. eigenvalues -- 1.60932 1.64590 1.70022 1.76822 1.78038 Alpha virt. eigenvalues -- 1.82840 1.89516 1.90666 1.92462 1.93828 Alpha virt. eigenvalues -- 1.95804 1.97074 2.02043 2.03168 2.09391 Alpha virt. eigenvalues -- 2.15525 2.16660 2.32662 2.44919 2.52631 Alpha virt. eigenvalues -- 2.64597 3.34903 3.57510 3.71820 3.95391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.970481 0.166031 -0.075182 -0.103964 0.135330 0.003282 2 C 0.166031 5.963550 0.138032 -0.103862 -0.074573 -0.081884 3 C -0.075182 0.138032 4.417608 0.182838 -0.079654 0.566810 4 O -0.103964 -0.103862 0.182838 8.644098 0.183091 -0.045567 5 C 0.135330 -0.074573 -0.079654 0.183091 4.418224 -0.001225 6 O 0.003282 -0.081884 0.566810 -0.045567 -0.001225 8.143994 7 O -0.081909 0.003289 -0.001220 -0.045575 0.566685 -0.000001 8 H 0.394516 -0.026500 0.002247 0.001488 -0.027607 -0.000003 9 H -0.026290 0.394496 -0.027585 0.001482 0.002257 -0.000612 10 C -0.029393 -0.031182 0.000241 -0.000018 0.000336 0.000027 11 C 0.107853 -0.021822 0.001763 -0.000509 -0.010699 0.000000 12 C -0.022270 -0.003882 0.002064 0.001118 -0.017221 0.000035 13 C -0.019741 0.107262 -0.008779 -0.000449 0.001612 -0.000502 14 C -0.003639 -0.020689 -0.017123 0.000948 0.002092 -0.002361 15 C -0.033683 -0.030104 0.000328 -0.000020 0.000341 0.000002 16 H -0.000026 0.001147 -0.000018 0.000000 0.000002 0.000000 17 H -0.014082 0.000564 -0.000025 0.000023 0.000862 0.000000 18 H -0.004983 0.000791 -0.000227 0.000620 0.002932 -0.000010 19 H 0.001642 -0.000037 0.000005 0.000026 0.000003 0.000000 20 H 0.000477 -0.012753 0.000783 0.000020 -0.000022 0.001303 21 H 0.000742 -0.005226 0.002963 0.000522 -0.000208 0.002858 22 H -0.000036 0.001581 0.000017 0.000023 0.000005 -0.000022 23 H 0.001155 -0.000023 0.000002 0.000000 -0.000020 0.000000 7 8 9 10 11 12 1 C -0.081909 0.394516 -0.026290 -0.029393 0.107853 -0.022270 2 C 0.003289 -0.026500 0.394496 -0.031182 -0.021822 -0.003882 3 C -0.001220 0.002247 -0.027585 0.000241 0.001763 0.002064 4 O -0.045575 0.001488 0.001482 -0.000018 -0.000509 0.001118 5 C 0.566685 -0.027607 0.002257 0.000336 -0.010699 -0.017221 6 O -0.000001 -0.000003 -0.000612 0.000027 0.000000 0.000035 7 O 8.143137 -0.000564 -0.000003 0.000002 -0.000434 -0.002366 8 H -0.000564 0.389038 -0.000292 -0.000015 -0.010178 0.000249 9 H -0.000003 -0.000292 0.387740 -0.004194 0.000756 0.000006 10 C 0.000002 -0.000015 -0.004194 5.275433 -0.102240 0.011241 11 C -0.000434 -0.010178 0.000756 -0.102240 5.461621 0.262323 12 C -0.002366 0.000249 0.000006 0.011241 0.262323 5.491521 13 C -0.000001 0.000777 -0.008832 0.394682 -0.048041 -0.063496 14 C 0.000036 0.000003 0.000206 -0.106259 -0.063362 0.220294 15 C 0.000029 -0.004648 -0.000046 0.458267 0.392760 -0.106787 16 H 0.000000 0.000004 0.000069 0.403892 0.002473 -0.000006 17 H 0.001488 0.000210 -0.000009 0.003205 0.396530 -0.032586 18 H 0.002605 0.000048 -0.000008 -0.000349 -0.042878 0.381950 19 H -0.000023 0.000000 0.000001 0.000431 -0.052726 0.394765 20 H 0.000000 -0.000009 0.000207 -0.035532 0.000047 0.002287 21 H -0.000009 -0.000008 0.000044 0.004020 0.002880 -0.032892 22 H 0.000000 0.000001 0.000001 -0.001834 0.003604 -0.043333 23 H 0.000000 0.000074 0.000003 -0.034699 -0.034584 0.001757 13 14 15 16 17 18 1 C -0.019741 -0.003639 -0.033683 -0.000026 -0.014082 -0.004983 2 C 0.107262 -0.020689 -0.030104 0.001147 0.000564 0.000791 3 C -0.008779 -0.017123 0.000328 -0.000018 -0.000025 -0.000227 4 O -0.000449 0.000948 -0.000020 0.000000 0.000023 0.000620 5 C 0.001612 0.002092 0.000341 0.000002 0.000862 0.002932 6 O -0.000502 -0.002361 0.000002 0.000000 0.000000 -0.000010 7 O -0.000001 0.000036 0.000029 0.000000 0.001488 0.002605 8 H 0.000777 0.000003 -0.004648 0.000004 0.000210 0.000048 9 H -0.008832 0.000206 -0.000046 0.000069 -0.000009 -0.000008 10 C 0.394682 -0.106259 0.458267 0.403892 0.003205 -0.000349 11 C -0.048041 -0.063362 0.392760 0.002473 0.396530 -0.042878 12 C -0.063496 0.220294 -0.106787 -0.000006 -0.032586 0.381950 13 C 5.445803 0.262560 -0.102147 -0.034550 0.000057 0.002884 14 C 0.262560 5.492459 0.011197 0.001748 0.002306 -0.033119 15 C -0.102147 0.011197 5.275266 -0.034617 -0.035374 0.004047 16 H -0.034550 0.001748 -0.034617 0.416572 -0.000029 0.000001 17 H 0.000057 0.002306 -0.035374 -0.000029 0.416959 -0.000625 18 H 0.002884 -0.033119 0.004047 0.000001 -0.000625 0.453736 19 H 0.003593 -0.043393 -0.001948 -0.000007 -0.001111 -0.024673 20 H 0.396719 -0.032510 0.003154 -0.001915 0.000001 -0.000038 21 H -0.043003 0.381417 -0.000337 -0.000024 -0.000040 -0.003895 22 H -0.053042 0.394743 0.000395 -0.000016 -0.000023 0.001839 23 H 0.002490 -0.000009 0.403994 -0.001704 -0.001951 -0.000023 19 20 21 22 23 1 C 0.001642 0.000477 0.000742 -0.000036 0.001155 2 C -0.000037 -0.012753 -0.005226 0.001581 -0.000023 3 C 0.000005 0.000783 0.002963 0.000017 0.000002 4 O 0.000026 0.000020 0.000522 0.000023 0.000000 5 C 0.000003 -0.000022 -0.000208 0.000005 -0.000020 6 O 0.000000 0.001303 0.002858 -0.000022 0.000000 7 O -0.000023 0.000000 -0.000009 0.000000 0.000000 8 H 0.000000 -0.000009 -0.000008 0.000001 0.000074 9 H 0.000001 0.000207 0.000044 0.000001 0.000003 10 C 0.000431 -0.035532 0.004020 -0.001834 -0.034699 11 C -0.052726 0.000047 0.002880 0.003604 -0.034584 12 C 0.394765 0.002287 -0.032892 -0.043333 0.001757 13 C 0.003593 0.396719 -0.043003 -0.053042 0.002490 14 C -0.043393 -0.032510 0.381417 0.394743 -0.000009 15 C -0.001948 0.003154 -0.000337 0.000395 0.403994 16 H -0.000007 -0.001915 -0.000024 -0.000016 -0.001704 17 H -0.001111 0.000001 -0.000040 -0.000023 -0.001951 18 H -0.024673 -0.000038 -0.003895 0.001839 -0.000023 19 H 0.475305 -0.000025 0.001857 -0.005728 -0.000016 20 H -0.000025 0.416110 -0.000658 -0.001050 -0.000030 21 H 0.001857 -0.000658 0.454370 -0.024916 0.000001 22 H -0.005728 -0.001050 -0.024916 0.475643 -0.000006 23 H -0.000016 -0.000030 0.000001 -0.000006 0.416578 Mulliken atomic charges: 1 1 C -0.366310 2 C -0.364205 3 C 0.894110 4 O -0.716332 5 C 0.897456 6 O -0.586122 7 O -0.585166 8 H 0.281170 9 H 0.280603 10 C -0.206059 11 C -0.245135 12 C -0.444770 13 C -0.235857 14 C -0.447545 15 C -0.200068 16 H 0.247006 17 H 0.263651 18 H 0.259375 19 H 0.252058 20 H 0.263432 21 H 0.259540 22 H 0.252154 23 H 0.247013 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085140 2 C -0.083602 3 C 0.894110 4 O -0.716332 5 C 0.897456 6 O -0.586122 7 O -0.585166 10 C 0.040947 11 C 0.018516 12 C 0.066663 13 C 0.027576 14 C 0.064149 15 C 0.046945 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1852.1252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9559 Y= -0.0433 Z= -2.0796 Tot= 6.3087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.3836 YY= -84.7683 ZZ= -70.2825 XY= -0.0814 XZ= -2.3778 YZ= 0.0747 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2388 YY= -4.6235 ZZ= 9.8623 XY= -0.0814 XZ= -2.3778 YZ= 0.0747 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3876 YYY= -0.4266 ZZZ= 1.5526 XYY= -32.9125 XXY= 0.3793 XXZ= -14.5346 XZZ= 0.8189 YZZ= -0.0070 YYZ= -5.3609 XYZ= -0.0189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1225.7549 YYYY= -857.0640 ZZZZ= -404.6768 XXXY= 0.2323 XXXZ= 13.8077 YYYX= -0.8402 YYYZ= 0.3484 ZZZX= 5.1395 ZZZY= -0.0258 XXYY= -375.5086 XXZZ= -247.3771 YYZZ= -185.7523 XXYZ= 0.2879 YYXZ= 0.9401 ZZXY= -0.0060 N-N= 8.238369348359D+02 E-N=-3.064744786456D+03 KE= 6.042825367721D+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 -0.016567858 -0.006433131 0.011856562 2 6 -0.017327630 0.006570530 0.012150967 3 6 0.000002293 0.000000571 0.000007392 4 8 -0.000011179 0.000007902 0.000017642 5 6 0.000002333 0.000009040 -0.000017514 6 8 0.000001339 -0.000000094 0.000001744 7 8 0.000007689 -0.000031625 0.000013123 8 1 0.000005478 -0.000003938 0.000003008 9 1 0.000011448 -0.000009097 0.000006242 10 6 -0.000028680 -0.000001896 -0.000005518 11 6 0.016597817 0.006410120 -0.011823086 12 6 -0.000031200 0.000000120 -0.000034394 13 6 0.017339137 -0.006517337 -0.012174941 14 6 0.000016290 0.000011722 -0.000002967 15 6 -0.000022526 0.000000350 -0.000014500 16 1 -0.000000813 -0.000000038 -0.000000243 17 1 -0.000004650 0.000000720 0.000000194 18 1 0.000010723 -0.000006832 -0.000005802 19 1 0.000007655 0.000009323 0.000016159 20 1 -0.000003196 0.000000768 0.000002749 21 1 0.000002830 -0.000003772 -0.000002524 22 1 -0.000004587 -0.000012712 0.000002711 23 1 -0.000002711 -0.000000694 0.000002995 ------------------------------------------------------------------- Cartesian Forces: Max 0.017339137 RMS 0.005240924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006927633 RMS 0.000962086 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007759 RMS(Int)= 0.00024811 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361778 -0.704746 -1.112939 2 6 0 0.360217 0.700160 -1.121598 3 6 0 1.436354 1.153605 -0.211424 4 8 0 1.970113 0.010387 0.386747 5 6 0 1.448966 -1.140629 -0.202765 6 8 0 1.825860 2.247009 0.059394 7 8 0 1.849858 -2.228999 0.070926 8 1 0 0.128608 -1.316425 -1.954592 9 1 0 0.113074 1.304663 -1.963876 10 6 0 -2.330300 0.666540 -0.652243 11 6 0 -1.318220 -1.356779 0.089052 12 6 0 -0.941913 -0.775521 1.444342 13 6 0 -1.359143 1.348570 0.087943 14 6 0 -0.959517 0.782929 1.441395 15 6 0 -2.312096 -0.703679 -0.649933 16 1 0 -2.938845 1.199006 -1.357314 17 1 0 -1.206430 -2.420816 -0.007164 18 1 0 0.007267 -1.160859 1.783803 19 1 0 -1.688566 -1.130953 2.145911 20 1 0 -1.265713 2.412894 -0.019905 21 1 0 -0.016616 1.192075 1.770723 22 1 0 -1.707968 1.124500 2.148241 23 1 0 -2.907529 -1.254519 -1.352090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404933 0.000000 3 C 2.328285 1.480574 0.000000 4 O 2.312405 2.311418 1.396301 0.000000 5 C 1.483371 2.327689 2.294286 1.394258 0.000000 6 O 3.497250 2.436307 1.191884 2.265049 3.418606 7 O 2.437062 3.495872 3.419462 2.264742 1.191709 8 H 1.066255 2.194114 3.293916 3.260896 2.200716 9 H 2.196285 1.065802 2.201131 3.263307 3.296297 10 C 3.056133 2.731357 3.823511 4.472537 4.213163 11 C 2.166177 2.917846 3.738983 3.573639 2.790913 12 C 2.871290 3.233763 3.481271 3.196256 2.926187 13 C 2.935948 2.199915 2.818233 3.600551 3.763789 14 C 3.237842 2.884005 2.934180 3.208089 3.493441 15 C 2.713665 3.055240 4.206266 4.463396 3.812673 16 H 3.818127 3.344880 4.522996 5.343447 5.104876 17 H 2.574279 3.665630 4.450002 4.019495 2.954364 18 H 2.953783 3.468331 3.373420 2.678870 2.454660 19 H 3.873715 4.269322 4.532258 4.217019 3.919246 20 H 3.682815 2.605923 2.987249 4.050676 4.475539 21 H 3.472264 2.957956 2.457948 2.694228 3.388819 22 H 4.273790 3.892210 3.931364 4.227574 4.541396 23 H 3.323825 3.814717 5.096028 5.330566 4.506991 6 7 8 9 10 6 O 0.000000 7 O 4.476087 0.000000 8 H 4.431125 2.810377 0.000000 9 H 2.813410 4.432111 2.621150 0.000000 10 C 4.503108 5.136229 3.416795 2.845639 0.000000 11 C 4.782615 3.286003 2.504280 3.653271 2.380681 12 C 4.326007 3.434073 3.604350 4.129904 2.898763 13 C 3.309419 4.805932 3.672540 2.525730 1.398637 14 C 3.436827 4.340794 4.138119 3.608120 2.505178 15 C 5.131509 4.490891 2.834541 3.411939 1.370341 16 H 5.080136 6.059931 4.011658 3.113405 1.072834 17 H 5.566669 3.063297 2.606623 4.410103 3.348280 18 H 4.230180 2.733133 3.743597 4.487214 3.839001 19 H 5.302393 4.246377 4.488947 5.105730 3.387103 20 H 3.097036 5.591262 4.426620 2.628356 2.140782 21 H 2.726948 4.251680 4.493510 3.738545 3.391178 22 H 4.255731 5.312186 5.115111 4.500906 2.905123 23 H 6.054581 5.060368 3.095960 4.005963 2.124487 11 12 13 14 15 11 C 0.000000 12 C 1.521932 0.000000 13 C 2.705659 2.554538 0.000000 14 C 2.556531 1.558552 1.520357 0.000000 15 C 1.400153 2.503707 2.379980 2.900539 0.000000 16 H 3.354167 3.966834 2.146297 3.453061 2.124479 17 H 1.074211 2.209940 3.773678 3.524667 2.141077 18 H 2.160435 1.079195 3.322688 2.197777 3.392864 19 H 2.102100 1.084446 3.239103 2.165825 2.896221 20 H 3.771612 3.523472 1.073845 2.210416 3.347368 21 H 3.319465 2.198667 2.158383 1.079315 3.837015 22 H 3.247909 2.166194 2.101598 1.084657 3.396614 23 H 2.147848 3.451538 3.353694 3.968565 1.072842 16 17 18 19 20 16 H 0.000000 17 H 4.234062 0.000000 18 H 4.910718 2.503620 0.000000 19 H 4.389133 2.555765 1.734321 0.000000 20 H 2.462022 4.834090 4.200660 4.174735 0.000000 21 H 4.280664 4.198752 2.353091 2.886632 2.501398 22 H 3.716117 4.179304 2.880575 2.255538 2.560547 23 H 2.453730 2.462278 4.282363 3.706366 4.233224 21 22 23 21 H 0.000000 22 H 1.734289 0.000000 23 H 4.908682 4.398977 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 0.361875 -0.704686 -1.112952 2 6 0 0.360106 0.700220 -1.121611 3 6 0 1.436175 1.153825 -0.211437 4 8 0 1.970104 0.010686 0.386734 5 6 0 1.449129 -1.140407 -0.202778 6 8 0 1.825518 2.247287 0.059381 7 8 0 1.850183 -2.228718 0.070913 8 1 0 0.128796 -1.316400 -1.954605 9 1 0 0.112872 1.304685 -1.963889 10 6 0 -2.330407 0.666198 -0.652257 11 6 0 -1.318025 -1.356970 0.089039 12 6 0 -0.941805 -0.775656 1.444328 13 6 0 -1.359352 1.348374 0.087929 14 6 0 -0.959641 0.782792 1.441382 15 6 0 -2.311998 -0.704017 -0.649946 16 1 0 -2.939031 1.198574 -1.357327 17 1 0 -1.206076 -2.420990 -0.007177 18 1 0 0.007433 -1.160852 1.783790 19 1 0 -1.688405 -1.131198 2.145898 20 1 0 -1.266081 2.412711 -0.019918 21 1 0 -0.016801 1.192079 1.770709 22 1 0 -1.708143 1.124252 2.148228 23 1 0 -2.907349 -1.254946 -1.352103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2091181 0.8966941 0.6832130 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8437089250 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074925. SCF Done: E(RHF) = -605.606568649 A.U. after 9 cycles Convg = 0.6185D-08 -V/T = 2.0022 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 -0.016620155 -0.006516919 0.011840132 2 6 -0.017359214 0.006652394 0.012190963 3 6 0.000003121 0.000024314 -0.000021958 4 8 -0.000038077 -0.000008845 -0.000007752 5 6 -0.000005576 0.000016652 -0.000032302 6 8 -0.000010887 -0.000022996 -0.000001715 7 8 0.000004853 -0.000039247 0.000009951 8 1 0.000055294 0.000054193 0.000079615 9 1 0.000029261 -0.000037321 0.000023563 10 6 -0.000058240 -0.000069364 -0.000023544 11 6 0.016665075 0.006312430 -0.011832788 12 6 -0.000100309 -0.000019219 -0.000050556 13 6 0.017445748 -0.006503605 -0.012208044 14 6 -0.000006011 0.000005291 0.000007853 15 6 -0.000037890 0.000045045 -0.000020071 16 1 -0.000005412 0.000004822 0.000008771 17 1 -0.000016508 0.000118717 0.000012634 18 1 0.000049680 -0.000006650 0.000002733 19 1 0.000001598 -0.000000098 0.000005427 20 1 -0.000003826 0.000002718 0.000001454 21 1 0.000013112 0.000017417 -0.000008843 22 1 -0.000002773 -0.000021945 0.000013957 23 1 -0.000002864 -0.000007784 0.000010523 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445748 RMS 0.005256389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006948593 RMS 0.000963254 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00008831 RMS(Int)= 0.00024267 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361886 -0.704576 -1.113016 2 6 0 0.360113 0.700336 -1.121524 3 6 0 1.436270 1.153751 -0.211394 4 8 0 1.970053 0.010457 0.386734 5 6 0 1.448918 -1.140535 -0.202797 6 8 0 1.825808 2.247123 0.059445 7 8 0 1.849785 -2.228940 0.070883 8 1 0 0.128751 -1.316287 -1.954527 9 1 0 0.112941 1.304808 -1.963975 10 6 0 -2.330174 0.666438 -0.652305 11 6 0 -1.318534 -1.356899 0.089262 12 6 0 -0.942013 -0.775650 1.444388 13 6 0 -1.358730 1.348432 0.087721 14 6 0 -0.959376 0.782801 1.441370 15 6 0 -2.312167 -0.703761 -0.649858 16 1 0 -2.938720 1.198895 -1.357383 17 1 0 -1.206690 -2.420764 -0.007013 18 1 0 0.007222 -1.160911 1.783851 19 1 0 -1.688680 -1.131083 2.145942 20 1 0 -1.265384 2.412950 -0.020067 21 1 0 -0.016612 1.192043 1.770692 22 1 0 -1.707818 1.124385 2.148219 23 1 0 -2.907607 -1.254599 -1.352011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404939 0.000000 3 C 2.328218 1.480552 0.000000 4 O 2.312297 2.311424 1.396353 0.000000 5 C 1.483306 2.327737 2.294336 1.394241 0.000000 6 O 3.497178 2.436288 1.191871 2.265083 3.418631 7 O 2.437036 3.495943 3.419542 2.264756 1.191730 8 H 1.066154 2.194126 3.293813 3.260696 2.200520 9 H 2.196299 1.065929 2.201263 3.263440 3.296405 10 C 3.055997 2.731109 3.823346 4.472344 4.212926 11 C 2.166750 2.918231 3.739345 3.573927 2.791218 12 C 2.871501 3.233878 3.481441 3.196361 2.926245 13 C 2.935495 2.199255 2.817694 3.600053 3.763276 14 C 3.237732 2.883795 2.933999 3.207854 3.493191 15 C 2.713867 3.055329 4.206350 4.463411 3.812662 16 H 3.817972 3.344620 4.522816 5.343255 5.104641 17 H 2.574679 3.665824 4.450187 4.019647 2.954585 18 H 2.953957 3.468425 3.373549 2.678944 2.454724 19 H 3.873956 4.269424 4.532418 4.217138 3.919335 20 H 3.682595 2.605473 2.986825 4.050372 4.475274 21 H 3.472203 2.957805 2.457844 2.694128 3.388710 22 H 4.273689 3.891962 3.931148 4.227339 4.541158 23 H 3.324038 3.814825 5.096118 5.330588 4.506996 6 7 8 9 10 6 O 0.000000 7 O 4.476141 0.000000 8 H 4.431024 2.810192 0.000000 9 H 2.813556 4.432229 2.621160 0.000000 10 C 4.503037 5.135978 3.416620 2.845488 0.000000 11 C 4.782964 3.286189 2.504667 3.653709 2.380595 12 C 4.326206 3.434051 3.604365 4.130154 2.898747 13 C 3.309038 4.805460 3.672071 2.525307 1.398734 14 C 3.436744 4.340530 4.137911 3.608148 2.505216 15 C 5.131634 4.490823 2.834683 3.412097 1.370320 16 H 5.080050 6.059684 4.011495 3.113166 1.072834 17 H 5.566833 3.063479 2.606930 4.410330 3.348049 18 H 4.230310 2.733127 3.743578 4.487443 3.838943 19 H 5.302582 4.246398 4.489009 5.105960 3.387150 20 H 3.096657 5.591036 4.426393 2.628029 2.140983 21 H 2.726917 4.251577 4.493340 3.738615 3.391128 22 H 4.255588 5.311934 5.114918 4.500873 2.905164 23 H 6.054708 5.060311 3.096175 4.006092 2.124477 11 12 13 14 15 11 C 0.000000 12 C 1.521836 0.000000 13 C 2.705631 2.554589 0.000000 14 C 2.556464 1.558551 1.520457 0.000000 15 C 1.400070 2.503669 2.380034 2.900543 0.000000 16 H 3.354082 3.966810 2.146404 3.453108 2.124443 17 H 1.074051 2.209755 3.773451 3.524458 2.140894 18 H 2.160480 1.079217 3.322572 2.197640 3.392859 19 H 2.101888 1.084446 3.239312 2.165932 2.896177 20 H 3.771809 3.523687 1.074025 2.210616 3.347578 21 H 3.319535 2.198785 2.158271 1.079229 3.837019 22 H 3.247709 2.166095 2.101835 1.084657 3.396556 23 H 2.147763 3.451492 3.353747 3.968574 1.072842 16 17 18 19 20 16 H 0.000000 17 H 4.233834 0.000000 18 H 4.910662 2.503599 0.000000 19 H 4.389155 2.555544 1.734383 0.000000 20 H 2.462193 4.834088 4.200729 4.175039 0.000000 21 H 4.280609 4.198678 2.353111 2.886787 2.501373 22 H 3.716169 4.179023 2.880399 2.255550 2.560784 23 H 2.453697 2.462129 4.282363 3.706307 4.233425 21 22 23 21 H 0.000000 22 H 1.734152 0.000000 23 H 4.908685 4.398939 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 0.361784 -0.704636 -1.113029 2 6 0 0.360220 0.700276 -1.121537 3 6 0 1.436444 1.153531 -0.211408 4 8 0 1.970057 0.010157 0.386720 5 6 0 1.448751 -1.140756 -0.202811 6 8 0 1.826145 2.246845 0.059431 7 8 0 1.849457 -2.229221 0.070869 8 1 0 0.128558 -1.316312 -1.954541 9 1 0 0.113138 1.304785 -1.963989 10 6 0 -2.330072 0.666779 -0.652319 11 6 0 -1.318733 -1.356709 0.089248 12 6 0 -0.942126 -0.775516 1.444374 13 6 0 -1.358527 1.348628 0.087707 14 6 0 -0.959257 0.782938 1.441356 15 6 0 -2.312269 -0.703423 -0.649872 16 1 0 -2.938538 1.199326 -1.357397 17 1 0 -1.207047 -2.420590 -0.007027 18 1 0 0.007052 -1.160918 1.783837 19 1 0 -1.688846 -1.130838 2.145928 20 1 0 -1.265022 2.413132 -0.020081 21 1 0 -0.016432 1.192039 1.770679 22 1 0 -1.707648 1.124633 2.148205 23 1 0 -2.907791 -1.254173 -1.352025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2091027 0.8967307 0.6832305 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8490505142 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074925. SCF Done: E(RHF) = -605.606573125 A.U. after 10 cycles Convg = 0.1777D-08 -V/T = 2.0022 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 -0.016608027 -0.006524599 0.011900025 2 6 -0.017431650 0.006669242 0.012101091 3 6 0.000046904 -0.000007834 0.000005436 4 8 -0.000034910 0.000040297 0.000003016 5 6 0.000003694 0.000007860 -0.000045094 6 8 -0.000010905 -0.000014758 0.000001315 7 8 -0.000002881 -0.000014897 0.000009911 8 1 0.000021927 0.000023150 0.000013795 9 1 0.000067959 -0.000082015 0.000102151 10 6 -0.000036686 -0.000026341 -0.000009864 11 6 0.016730675 0.006385482 -0.011851967 12 6 -0.000054636 0.000005267 -0.000023665 13 6 0.017385564 -0.006415002 -0.012194750 14 6 -0.000086116 0.000017678 -0.000032088 15 6 -0.000066113 0.000071561 -0.000041354 16 1 -0.000000742 0.000010072 0.000008692 17 1 -0.000004301 0.000001170 0.000002639 18 1 0.000027417 -0.000032242 -0.000010532 19 1 0.000008878 0.000020864 0.000028091 20 1 -0.000012202 -0.000129305 0.000013719 21 1 0.000080139 0.000003230 0.000019020 22 1 -0.000015788 -0.000002793 -0.000012937 23 1 -0.000008198 -0.000006087 0.000013350 ------------------------------------------------------------------- Cartesian Forces: Max 0.017431650 RMS 0.005258741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006917077 RMS 0.000962861 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 --- -0.03046 0.00347 0.01315 0.01408 0.01717 Eigenvalues --- 0.01982 0.02140 0.02441 0.02612 0.02708 Eigenvalues --- 0.02908 0.02942 0.02980 0.03086 0.03288 Eigenvalues --- 0.03495 0.03556 0.03617 0.03977 0.04101 Eigenvalues --- 0.04208 0.04262 0.04510 0.04909 0.05182 Eigenvalues --- 0.05563 0.06323 0.06461 0.07053 0.07315 Eigenvalues --- 0.07528 0.07910 0.08762 0.09367 0.10006 Eigenvalues --- 0.11022 0.12086 0.13141 0.14870 0.16477 Eigenvalues --- 0.17281 0.18789 0.20471 0.21973 0.25457 Eigenvalues --- 0.26681 0.28227 0.28803 0.29360 0.29750 Eigenvalues --- 0.31280 0.31899 0.33190 0.34160 0.35438 Eigenvalues --- 0.35463 0.36873 0.36874 0.37135 0.38481 Eigenvalues --- 0.46526 0.90439 0.91762 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R24 R6 1 -0.37817 -0.35309 -0.24824 -0.24575 -0.23165 R23 R19 R9 R5 D2 1 -0.22669 -0.17831 -0.17158 -0.16052 -0.11827 RFO step: Lambda0=6.805393717D-03 Lambda=-4.65311288D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.00967069 RMS(Int)= 0.00026606 Iteration 2 RMS(Cart)= 0.00018951 RMS(Int)= 0.00017732 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65479 0.00141 0.00000 -0.03423 -0.03435 2.62044 R2 2.80299 0.00102 0.00000 -0.00468 -0.00442 2.79857 R3 2.01467 0.00143 0.00000 0.00095 0.00088 2.01555 R4 4.09473 -0.00603 0.00000 0.15427 0.15397 4.24869 R5 5.12869 -0.00356 0.00000 0.05661 0.05705 5.18574 R6 4.86544 -0.00327 0.00000 0.11084 0.11075 4.97619 R7 2.79780 0.00052 0.00000 0.00404 0.00405 2.80185 R8 2.01399 0.00178 0.00000 0.00250 0.00255 2.01654 R9 5.16171 -0.00379 0.00000 0.03431 0.03466 5.19637 R10 4.15740 -0.00693 0.00000 0.09747 0.09730 4.25470 R11 4.92448 -0.00372 0.00000 0.06633 0.06617 4.99065 R12 2.63863 0.00038 0.00000 -0.00071 -0.00085 2.63779 R13 2.25230 0.00016 0.00000 -0.00008 -0.00009 2.25222 R14 4.64493 -0.00159 0.00000 -0.01196 -0.01187 4.63306 R15 2.63473 0.00017 0.00000 0.00017 0.00004 2.63478 R16 5.06250 -0.00083 0.00000 0.00269 0.00279 5.06528 R17 5.09134 -0.00075 0.00000 -0.00975 -0.00969 5.08165 R18 2.25202 0.00006 0.00000 0.00097 0.00100 2.25302 R19 5.27467 -0.00273 0.00000 0.07678 0.07652 5.35119 R20 4.63882 -0.00112 0.00000 0.01014 0.01025 4.64907 R21 5.15319 -0.00035 0.00000 0.00174 0.00171 5.15490 R22 5.16487 -0.00003 0.00000 -0.00782 -0.00784 5.15703 R23 4.73322 -0.00383 0.00000 0.09355 0.09349 4.82671 R24 4.77303 -0.00433 0.00000 0.04809 0.04798 4.82101 R25 2.64300 0.00118 0.00000 -0.03014 -0.03024 2.61276 R26 2.58964 -0.00076 0.00000 0.02435 0.02463 2.61427 R27 2.02736 0.00000 0.00000 0.00046 0.00046 2.02782 R28 2.87590 0.00038 0.00000 -0.00439 -0.00438 2.87152 R29 2.64574 0.00075 0.00000 -0.03295 -0.03294 2.61280 R30 2.02966 0.00132 0.00000 0.00023 0.00011 2.02977 R31 2.94531 -0.00062 0.00000 0.00121 0.00119 2.94650 R32 2.03948 -0.00068 0.00000 -0.00175 -0.00176 2.03773 R33 2.04931 0.00000 0.00000 -0.00072 -0.00072 2.04859 R34 2.87311 0.00039 0.00000 -0.00156 -0.00168 2.87143 R35 2.02928 0.00147 0.00000 -0.00021 -0.00018 2.02909 R36 2.03965 -0.00108 0.00000 -0.00363 -0.00359 2.03606 R37 2.04970 0.00000 0.00000 -0.00117 -0.00117 2.04853 R38 2.02738 0.00000 0.00000 0.00056 0.00056 2.02794 A1 1.87395 -0.00035 0.00000 0.00770 0.00749 1.88144 A2 2.17565 -0.00025 0.00000 0.01670 0.01628 2.19193 A3 1.87915 0.00006 0.00000 -0.00624 -0.00625 1.87290 A4 1.57035 -0.00020 0.00000 0.00330 0.00335 1.57369 A5 2.30289 0.00059 0.00000 -0.01507 -0.01496 2.28793 A6 2.06692 -0.00021 0.00000 0.00979 0.00859 2.07551 A7 2.23623 0.00135 0.00000 -0.03527 -0.03535 2.20089 A8 1.55772 0.00058 0.00000 -0.01890 -0.01900 1.53872 A9 1.49011 0.00020 0.00000 -0.02008 -0.01996 1.47015 A10 1.39326 0.00015 0.00000 -0.01985 -0.01972 1.37353 A11 0.83198 0.00086 0.00000 -0.01806 -0.01809 0.81388 A12 1.87722 -0.00019 0.00000 0.00103 0.00113 1.87835 A13 2.18005 -0.00031 0.00000 0.00836 0.00814 2.18819 A14 1.55858 -0.00023 0.00000 0.00822 0.00812 1.56671 A15 1.86739 0.00013 0.00000 0.00315 0.00308 1.87047 A16 2.28546 0.00071 0.00000 -0.00187 -0.00188 2.28358 A17 2.07226 -0.00022 0.00000 0.01179 0.01120 2.08346 A18 2.23197 0.00115 0.00000 -0.02473 -0.02482 2.20715 A19 1.71102 0.00050 0.00000 -0.01485 -0.01488 1.69614 A20 1.56308 0.00024 0.00000 -0.01027 -0.01037 1.55270 A21 1.48505 0.00027 0.00000 -0.01757 -0.01743 1.46761 A22 1.38640 0.00022 0.00000 -0.01939 -0.01926 1.36714 A23 0.82415 0.00102 0.00000 -0.01250 -0.01247 0.81168 A24 1.86545 0.00029 0.00000 0.00066 0.00062 1.86606 A25 2.28920 -0.00006 0.00000 0.00096 0.00083 2.29003 A26 1.64177 -0.00050 0.00000 0.01452 0.01450 1.65627 A27 2.12805 -0.00022 0.00000 -0.00088 -0.00098 2.12706 A28 1.93041 -0.00002 0.00000 -0.00714 -0.00720 1.92321 A29 1.87689 -0.00031 0.00000 -0.00249 -0.00247 1.87442 A30 1.87932 -0.00005 0.00000 -0.00201 -0.00204 1.87728 A31 0.90659 0.00010 0.00000 -0.00148 -0.00149 0.90510 A32 1.86581 0.00021 0.00000 0.00063 0.00065 1.86646 A33 2.28610 0.00001 0.00000 0.00115 0.00121 2.28731 A34 1.63954 -0.00078 0.00000 0.02070 0.02066 1.66020 A35 2.13074 -0.00023 0.00000 -0.00146 -0.00159 2.12916 A36 1.97178 0.00013 0.00000 0.00045 0.00029 1.97207 A37 1.81177 0.00078 0.00000 -0.01622 -0.01614 1.79563 A38 0.83974 0.00044 0.00000 -0.00886 -0.00887 0.83087 A39 1.57040 0.00032 0.00000 0.00032 0.00042 1.57082 A40 2.02599 0.00057 0.00000 -0.02084 -0.02105 2.00494 A41 2.06861 -0.00036 0.00000 0.00672 0.00660 2.07521 A42 2.09395 0.00044 0.00000 0.00133 0.00170 2.09565 A43 2.10009 -0.00017 0.00000 -0.00815 -0.00838 2.09170 A44 1.75919 0.00031 0.00000 -0.02182 -0.02170 1.73750 A45 0.85056 0.00097 0.00000 -0.01324 -0.01325 0.83731 A46 1.38811 -0.00008 0.00000 -0.01545 -0.01537 1.37273 A47 2.22974 0.00102 0.00000 -0.03392 -0.03381 2.19593 A48 1.53488 0.00063 0.00000 -0.01263 -0.01261 1.52226 A49 2.18644 0.00097 0.00000 -0.02952 -0.02941 2.15702 A50 1.54258 0.00021 0.00000 -0.02214 -0.02216 1.52043 A51 1.45323 0.00038 0.00000 -0.01168 -0.01158 1.44165 A52 2.05718 -0.00001 0.00000 0.01556 0.01473 2.07191 A53 2.01794 -0.00037 0.00000 0.00919 0.00853 2.02647 A54 2.08139 -0.00054 0.00000 0.01007 0.00913 2.09053 A55 1.95783 -0.00018 0.00000 0.00529 0.00528 1.96311 A56 1.94041 0.00027 0.00000 0.00701 0.00699 1.94740 A57 1.85522 -0.00002 0.00000 -0.00270 -0.00266 1.85257 A58 1.94707 0.00009 0.00000 -0.00382 -0.00386 1.94320 A59 1.89783 0.00008 0.00000 -0.00402 -0.00407 1.89377 A60 1.85991 -0.00025 0.00000 -0.00244 -0.00239 1.85752 A61 1.74612 0.00058 0.00000 -0.01540 -0.01526 1.73086 A62 1.53716 0.00033 0.00000 -0.01247 -0.01237 1.52479 A63 2.16946 0.00136 0.00000 -0.01895 -0.01888 2.15059 A64 1.45542 0.00049 0.00000 -0.01061 -0.01055 1.44487 A65 2.06252 -0.00018 0.00000 0.01237 0.01180 2.07433 A66 2.08358 -0.00049 0.00000 0.00719 0.00700 2.09058 A67 2.02118 -0.00051 0.00000 0.00254 0.00218 2.02336 A68 1.95702 -0.00033 0.00000 0.00575 0.00552 1.96254 A69 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0.00000 -0.00513 -0.00513 0.00382 D148 -2.03752 0.00019 0.00000 0.00283 0.00278 -2.03473 D149 -2.03908 -0.00007 0.00000 0.00112 0.00119 -2.03790 D150 2.05518 -0.00028 0.00000 -0.01284 -0.01278 2.04241 D151 0.00872 -0.00002 0.00000 -0.00488 -0.00486 0.00386 D152 1.30308 -0.00016 0.00000 0.02021 0.02017 1.32325 D153 0.73877 -0.00020 0.00000 0.01923 0.01922 0.75799 D154 0.37097 0.00006 0.00000 0.01440 0.01440 0.38537 D155 -0.89667 -0.00020 0.00000 0.01074 0.01076 -0.88591 D156 -1.46098 -0.00024 0.00000 0.00977 0.00981 -1.45117 D157 -1.82877 0.00003 0.00000 0.00493 0.00498 -1.82379 D158 -2.96570 -0.00019 0.00000 0.01921 0.01922 -2.94648 D159 2.75317 -0.00023 0.00000 0.01824 0.01827 2.77145 D160 2.38538 0.00003 0.00000 0.01340 0.01345 2.39883 D161 -1.15538 0.00022 0.00000 -0.01592 -0.01597 -1.17135 D162 1.03857 0.00064 0.00000 -0.00679 -0.00676 1.03181 D163 3.05525 0.00030 0.00000 -0.01010 -0.01004 3.04521 D164 -1.25914 -0.00007 0.00000 -0.01674 -0.01672 -1.27587 D165 0.93481 0.00035 0.00000 -0.00762 -0.00751 0.92730 D166 2.95149 0.00001 0.00000 -0.01093 -0.01080 2.94069 D167 0.63654 0.00132 0.00000 -0.03873 -0.03902 0.59752 D168 2.83049 0.00174 0.00000 -0.02961 -0.02980 2.80069 D169 -1.43601 0.00140 0.00000 -0.03292 -0.03309 -1.46910 D170 -3.00591 -0.00117 0.00000 0.00730 0.00718 -2.99873 D171 -0.81195 -0.00075 0.00000 0.01642 0.01640 -0.79556 D172 1.20473 -0.00108 0.00000 0.01311 0.01311 1.21784 D173 1.43853 0.00031 0.00000 0.00271 0.00271 1.44124 D174 0.87497 0.00024 0.00000 -0.00022 -0.00022 0.87476 D175 1.80309 0.00006 0.00000 0.00539 0.00537 1.80846 D176 -0.76022 0.00033 0.00000 -0.01008 -0.00995 -0.77017 D177 -1.32378 0.00027 0.00000 -0.01301 -0.01287 -1.33665 D178 -0.39566 0.00009 0.00000 -0.00739 -0.00729 -0.40294 D179 -2.77502 0.00028 0.00000 -0.00581 -0.00577 -2.78079 D180 2.94461 0.00021 0.00000 -0.00873 -0.00869 2.93592 D181 -2.41045 0.00003 0.00000 -0.00312 -0.00311 -2.41356 Item Value Threshold Converged? Maximum Force 0.006928 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.066228 0.001800 NO RMS Displacement 0.009668 0.001200 NO Predicted change in Energy= 3.562147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388095 -0.689382 -1.139097 2 6 0 0.379638 0.697268 -1.139689 3 6 0 1.439457 1.152983 -0.208327 4 8 0 1.973236 0.010385 0.389975 5 6 0 1.450505 -1.135197 -0.208660 6 8 0 1.832271 2.245761 0.059949 7 8 0 1.841241 -2.227007 0.068348 8 1 0 0.132516 -1.312014 -1.966506 9 1 0 0.111263 1.313049 -1.968847 10 6 0 -2.325882 0.669729 -0.648960 11 6 0 -1.353540 -1.368431 0.110105 12 6 0 -0.948436 -0.777266 1.450041 13 6 0 -1.383436 1.351723 0.098239 14 6 0 -0.960770 0.781884 1.441931 15 6 0 -2.310699 -0.713584 -0.642687 16 1 0 -2.921076 1.193992 -1.371722 17 1 0 -1.224813 -2.429430 0.003252 18 1 0 0.003663 -1.160388 1.780943 19 1 0 -1.684154 -1.123441 2.167036 20 1 0 -1.281136 2.414667 -0.014116 21 1 0 -0.016032 1.187371 1.764295 22 1 0 -1.699279 1.123280 2.158303 23 1 0 -2.893391 -1.257536 -1.361170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386676 0.000000 3 C 2.316463 1.482675 0.000000 4 O 2.310932 2.313273 1.395856 0.000000 5 C 1.480939 2.317650 2.288206 1.394263 0.000000 6 O 3.484023 2.438668 1.191821 2.263999 3.413029 7 O 2.435949 3.485258 3.415013 2.264242 1.192249 8 H 1.066582 2.186758 3.297802 3.269555 2.204174 9 H 2.185143 1.067105 2.211142 3.275349 3.299354 10 C 3.074588 2.749802 3.821710 4.471748 4.208649 11 C 2.248312 2.972037 3.776210 3.612049 2.831727 12 C 2.915077 3.262626 3.489710 3.206291 2.938422 13 C 2.972445 2.251489 2.846437 3.626505 3.782880 14 C 3.262785 2.910088 2.936350 3.210952 3.494839 15 C 2.744176 3.078218 4.211462 4.465716 3.809566 16 H 3.814686 3.345936 4.513249 5.334678 5.088080 17 H 2.633287 3.695513 4.469540 4.041011 2.979476 18 H 2.982661 3.481714 3.372000 2.680432 2.460184 19 H 3.925957 4.302167 4.536673 4.221375 3.933212 20 H 3.699600 2.640936 3.005194 4.066300 4.483442 21 H 3.480690 2.971511 2.451708 2.689096 3.381953 22 H 4.302989 3.921751 3.931092 4.225267 4.541406 23 H 3.337704 3.818773 5.090502 5.325241 4.495852 6 7 8 9 10 6 O 0.000000 7 O 4.472785 0.000000 8 H 4.433221 2.810264 0.000000 9 H 2.819189 4.435649 2.625150 0.000000 10 C 4.502961 5.125478 3.421543 2.845284 0.000000 11 C 4.818121 3.308402 2.554184 3.695676 2.382378 12 C 4.336286 3.434111 3.623148 4.145017 2.897750 13 C 3.337894 4.817338 3.695507 2.551169 1.382616 14 C 3.442947 4.334907 4.146941 3.614525 2.499586 15 C 5.139613 4.476005 2.842519 3.425178 1.383411 16 H 5.074466 6.037938 3.994779 3.092865 1.073076 17 H 5.586268 3.073418 2.640247 4.436262 3.352987 18 H 4.231722 2.728984 3.752728 4.493372 3.831518 19 H 5.306277 4.248618 4.519072 5.124990 3.399574 20 H 3.118865 5.594746 4.438287 2.640702 2.130570 21 H 2.727858 4.240716 4.493091 3.737425 3.380408 22 H 4.258508 5.303547 5.128370 4.510813 2.911883 23 H 6.051821 5.039855 3.086343 4.000640 2.131586 11 12 13 14 15 11 C 0.000000 12 C 1.519544 0.000000 13 C 2.720344 2.559138 0.000000 14 C 2.559665 1.559221 1.519497 0.000000 15 C 1.382633 2.497864 2.382075 2.899028 0.000000 16 H 3.349476 3.967305 2.133073 3.453878 2.131408 17 H 1.074108 2.213420 3.785671 3.528747 2.130848 18 H 2.162633 1.078319 3.326595 2.194876 3.380811 19 H 2.097687 1.084066 3.239875 2.163175 2.907762 20 H 3.785830 3.527448 1.073750 2.211038 3.352769 21 H 3.325266 2.197255 2.161608 1.077436 3.830495 22 H 3.243960 2.162747 2.096618 1.084037 3.404915 23 H 2.132625 3.452016 3.349338 3.968832 1.073140 16 17 18 19 20 16 H 0.000000 17 H 4.230491 0.000000 18 H 4.902703 2.505955 0.000000 19 H 4.407184 2.568767 1.731808 0.000000 20 H 2.454087 4.844456 4.201662 4.175890 0.000000 21 H 4.274801 4.200438 2.347900 2.878312 2.503896 22 H 3.736156 4.182238 2.873595 2.246788 2.561626 23 H 2.451707 2.453393 4.274954 3.732086 4.230720 21 22 23 21 H 0.000000 22 H 1.729933 0.000000 23 H 4.901560 4.413714 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 0.389544 -0.691549 -1.137632 2 6 0 0.393257 0.695122 -1.136704 3 6 0 1.451291 1.140508 -0.198344 4 8 0 1.971338 -0.007378 0.401927 5 6 0 1.442265 -1.147679 -0.201201 6 8 0 1.852022 2.229504 0.073574 7 8 0 1.821696 -2.243177 0.076962 8 1 0 0.133599 -1.311020 -1.967298 9 1 0 0.135394 1.314130 -1.966795 10 6 0 -2.315365 0.690811 -0.662612 11 6 0 -1.365625 -1.356626 0.100093 12 6 0 -0.963590 -0.770488 1.443158 13 6 0 -1.371579 1.363697 0.091125 14 6 0 -0.962193 0.788719 1.436738 15 6 0 -2.312358 -0.692588 -0.657813 16 1 0 -2.901484 1.221060 -1.388417 17 1 0 -1.245558 -2.418599 -0.007170 18 1 0 -0.016940 -1.162311 1.779460 19 1 0 -1.706708 -1.110962 2.155233 20 1 0 -1.259269 2.425822 -0.019396 21 1 0 -0.015932 1.185546 1.765351 22 1 0 -1.702065 1.135813 2.148953 23 1 0 -2.895375 -1.230626 -1.380473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2044539 0.8905273 0.6810632 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.3987991873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074925. SCF Done: E(RHF) = -605.603082788 A.U. after 14 cycles Convg = 0.7388D-08 -V/T = 2.0021 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 -0.005343424 0.000308001 0.003009718 2 6 -0.005716596 -0.000751964 0.003153693 3 6 0.001415476 0.001704526 -0.000301412 4 8 -0.001600875 0.000387202 -0.000423120 5 6 0.000386905 -0.002449826 0.001854070 6 8 -0.001361357 -0.000321848 0.000033590 7 8 -0.000518231 0.000789175 -0.000621411 8 1 -0.001908090 0.000333361 0.002194724 9 1 -0.000985107 -0.000137294 0.002767031 10 6 0.001518226 0.005245773 0.001747257 11 6 0.004084727 0.003074377 -0.006101483 12 6 0.001301110 0.000867930 -0.000614431 13 6 0.004300298 -0.003106739 -0.005713437 14 6 -0.000377675 -0.000839914 -0.000860237 15 6 0.001573153 -0.005264718 0.001304113 16 1 0.000846504 -0.000065454 -0.000626925 17 1 0.000039780 0.000226575 0.000198447 18 1 0.000658941 -0.000759009 -0.000250219 19 1 -0.000267122 -0.000436229 0.000043847 20 1 0.000181275 0.000046762 -0.000236556 21 1 0.001306620 0.000629150 -0.000096905 22 1 -0.000368573 0.000353101 0.000212324 23 1 0.000834035 0.000167063 -0.000672677 ------------------------------------------------------------------- Cartesian Forces: Max 0.006101483 RMS 0.002148096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002859155 RMS 0.000477118 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 --- -0.03071 0.00341 0.01341 0.01412 0.01743 Eigenvalues --- 0.01992 0.02132 0.02449 0.02661 0.02692 Eigenvalues --- 0.02889 0.02946 0.02986 0.03093 0.03258 Eigenvalues --- 0.03458 0.03510 0.03593 0.03928 0.04047 Eigenvalues --- 0.04208 0.04220 0.04544 0.04955 0.05269 Eigenvalues --- 0.05626 0.06316 0.06453 0.07156 0.07393 Eigenvalues --- 0.07570 0.07930 0.08752 0.09373 0.10151 Eigenvalues --- 0.11164 0.12038 0.13177 0.14763 0.16537 Eigenvalues --- 0.17372 0.18940 0.20583 0.22017 0.25518 Eigenvalues --- 0.26619 0.28513 0.29037 0.29452 0.30093 Eigenvalues --- 0.31554 0.32130 0.33372 0.34274 0.35438 Eigenvalues --- 0.35463 0.36873 0.36874 0.37136 0.38564 Eigenvalues --- 0.46576 0.90499 0.91576 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R6 R24 1 -0.36923 -0.34263 -0.24331 -0.22712 -0.21247 R23 R19 R9 R5 D2 1 -0.19199 -0.17087 -0.14699 -0.13649 -0.12823 RFO step: Lambda0=5.547118992D-04 Lambda=-5.89043815D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00654156 RMS(Int)= 0.00010333 Iteration 2 RMS(Cart)= 0.00007181 RMS(Int)= 0.00006472 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62044 -0.00032 0.00000 -0.01668 -0.01674 2.60370 R2 2.79857 0.00052 0.00000 -0.00100 -0.00091 2.79765 R3 2.01555 -0.00026 0.00000 -0.00425 -0.00420 2.01135 R4 4.24869 -0.00201 0.00000 0.05931 0.05919 4.30788 R5 5.18574 -0.00239 0.00000 0.00339 0.00350 5.18924 R6 4.97619 -0.00113 0.00000 0.04733 0.04725 5.02344 R7 2.80185 0.00004 0.00000 0.00018 0.00019 2.80204 R8 2.01654 -0.00083 0.00000 -0.00588 -0.00584 2.01069 R9 5.19637 -0.00239 0.00000 -0.01877 -0.01872 5.17765 R10 4.25470 -0.00210 0.00000 0.00950 0.00947 4.26417 R11 4.99065 -0.00120 0.00000 0.00346 0.00342 4.99406 R12 2.63779 -0.00004 0.00000 0.00066 0.00062 2.63840 R13 2.25222 -0.00046 0.00000 -0.00117 -0.00117 2.25104 R14 4.63306 -0.00068 0.00000 -0.01605 -0.01604 4.61702 R15 2.63478 0.00003 0.00000 0.00215 0.00210 2.63687 R16 5.06528 -0.00041 0.00000 -0.00740 -0.00733 5.05795 R17 5.08165 -0.00061 0.00000 -0.01943 -0.01943 5.06223 R18 2.25302 -0.00076 0.00000 -0.00091 -0.00090 2.25212 R19 5.35119 -0.00079 0.00000 0.02701 0.02691 5.37810 R20 4.64907 -0.00067 0.00000 -0.01325 -0.01322 4.63585 R21 5.15490 -0.00051 0.00000 -0.02645 -0.02643 5.12847 R22 5.15703 -0.00048 0.00000 -0.01416 -0.01415 5.14288 R23 4.82671 -0.00238 0.00000 0.00985 0.00984 4.83655 R24 4.82101 -0.00249 0.00000 -0.02804 -0.02809 4.79292 R25 2.61276 -0.00181 0.00000 -0.01598 -0.01597 2.59679 R26 2.61427 0.00286 0.00000 0.01747 0.01758 2.63185 R27 2.02782 -0.00008 0.00000 -0.00016 -0.00016 2.02766 R28 2.87152 0.00025 0.00000 -0.00293 -0.00288 2.86864 R29 2.61280 -0.00171 0.00000 -0.01795 -0.01787 2.59493 R30 2.02977 0.00019 0.00000 -0.00116 -0.00114 2.02863 R31 2.94650 0.00006 0.00000 0.00065 0.00064 2.94714 R32 2.03773 0.00004 0.00000 0.00050 0.00052 2.03824 R33 2.04859 0.00035 0.00000 0.00126 0.00126 2.04985 R34 2.87143 -0.00014 0.00000 -0.00081 -0.00089 2.87054 R35 2.02909 0.00053 0.00000 -0.00051 -0.00050 2.02860 R36 2.03606 0.00035 0.00000 0.00225 0.00224 2.03830 R37 2.04853 0.00050 0.00000 0.00153 0.00153 2.05006 R38 2.02794 -0.00009 0.00000 -0.00015 -0.00015 2.02779 A1 1.88144 -0.00001 0.00000 0.00439 0.00432 1.88576 A2 2.19193 -0.00007 0.00000 0.01087 0.01064 2.20257 A3 1.87290 0.00022 0.00000 -0.00285 -0.00289 1.87002 A4 1.57369 0.00037 0.00000 0.00064 0.00069 1.57438 A5 2.28793 0.00034 0.00000 -0.00702 -0.00700 2.28093 A6 2.07551 -0.00003 0.00000 0.00539 0.00488 2.08039 A7 2.20089 0.00020 0.00000 -0.01335 -0.01343 2.18746 A8 1.53872 0.00009 0.00000 -0.00973 -0.00973 1.52899 A9 1.47015 -0.00035 0.00000 -0.02115 -0.02104 1.44910 A10 1.37353 -0.00022 0.00000 -0.01866 -0.01859 1.35495 A11 0.81388 -0.00003 0.00000 -0.00614 -0.00619 0.80769 A12 1.87835 0.00025 0.00000 0.00333 0.00336 1.88171 A13 2.18819 0.00011 0.00000 0.00894 0.00891 2.19710 A14 1.56671 0.00024 0.00000 0.00592 0.00591 1.57261 A15 1.87047 0.00005 0.00000 0.00539 0.00537 1.87585 A16 2.28358 0.00025 0.00000 0.00520 0.00519 2.28877 A17 2.08346 -0.00045 0.00000 -0.00210 -0.00230 2.08116 A18 2.20715 0.00014 0.00000 -0.00492 -0.00499 2.20216 A19 1.69614 0.00020 0.00000 -0.00454 -0.00457 1.69157 A20 1.55270 -0.00006 0.00000 -0.00605 -0.00608 1.54662 A21 1.46761 -0.00014 0.00000 -0.01553 -0.01549 1.45212 A22 1.36714 -0.00022 0.00000 -0.01835 -0.01833 1.34881 A23 0.81168 -0.00001 0.00000 -0.00087 -0.00087 0.81081 A24 1.86606 -0.00026 0.00000 -0.00387 -0.00388 1.86218 A25 2.29003 -0.00051 0.00000 -0.00169 -0.00167 2.28836 A26 1.65627 -0.00017 0.00000 0.00393 0.00393 1.66021 A27 2.12706 0.00078 0.00000 0.00551 0.00549 2.13255 A28 1.92321 0.00033 0.00000 0.00091 0.00089 1.92410 A29 1.87442 0.00021 0.00000 0.00371 0.00370 1.87812 A30 1.87728 0.00023 0.00000 0.00117 0.00116 1.87844 A31 0.90510 0.00028 0.00000 0.00440 0.00440 0.90950 A32 1.86646 -0.00034 0.00000 -0.00401 -0.00400 1.86246 A33 2.28731 0.00001 0.00000 -0.00018 -0.00023 2.28708 A34 1.66020 -0.00026 0.00000 0.00960 0.00959 1.66978 A35 2.12916 0.00033 0.00000 0.00442 0.00441 2.13356 A36 1.97207 -0.00004 0.00000 0.00001 0.00001 1.97208 A37 1.79563 0.00025 0.00000 -0.00479 -0.00476 1.79087 A38 0.83087 0.00023 0.00000 -0.00238 -0.00240 0.82847 A39 1.57082 -0.00024 0.00000 0.00251 0.00253 1.57335 A40 2.00494 -0.00014 0.00000 -0.01776 -0.01783 1.98711 A41 2.07521 -0.00034 0.00000 0.00261 0.00259 2.07780 A42 2.09565 0.00019 0.00000 0.00129 0.00136 2.09702 A43 2.09170 0.00007 0.00000 -0.00572 -0.00581 2.08590 A44 1.73750 -0.00007 0.00000 -0.01390 -0.01384 1.72365 A45 0.83731 0.00029 0.00000 -0.00318 -0.00327 0.83404 A46 1.37273 -0.00014 0.00000 -0.01095 -0.01093 1.36181 A47 2.19593 0.00039 0.00000 -0.01958 -0.01952 2.17641 A48 1.52226 0.00009 0.00000 -0.00429 -0.00430 1.51797 A49 2.15702 0.00011 0.00000 -0.01493 -0.01499 2.14203 A50 1.52043 -0.00005 0.00000 -0.01692 -0.01686 1.50357 A51 1.44165 0.00030 0.00000 -0.00149 -0.00143 1.44022 A52 2.07191 0.00025 0.00000 0.00956 0.00926 2.08117 A53 2.02647 -0.00026 0.00000 0.00083 0.00065 2.02712 A54 2.09053 -0.00018 0.00000 0.00578 0.00557 2.09609 A55 1.96311 -0.00015 0.00000 0.00257 0.00258 1.96569 A56 1.94740 0.00013 0.00000 0.00211 0.00209 1.94948 A57 1.85257 -0.00015 0.00000 -0.00495 -0.00495 1.84762 A58 1.94320 0.00015 0.00000 0.00292 0.00288 1.94608 A59 1.89377 0.00015 0.00000 -0.00059 -0.00060 1.89317 A60 1.85752 -0.00015 0.00000 -0.00289 -0.00285 1.85467 A61 1.73086 0.00011 0.00000 -0.00389 -0.00385 1.72701 A62 1.52479 0.00011 0.00000 -0.00748 -0.00744 1.51735 A63 2.15059 0.00014 0.00000 -0.00247 -0.00249 2.14810 A64 1.44487 0.00022 0.00000 -0.00435 -0.00431 1.44056 A65 2.07433 0.00028 0.00000 0.00476 0.00464 2.07897 A66 2.09058 -0.00027 0.00000 0.00328 0.00331 2.09389 A67 2.02336 -0.00028 0.00000 -0.00103 -0.00108 2.02228 A68 1.96254 -0.00006 0.00000 0.00303 0.00298 1.96552 A69 1.94748 0.00019 0.00000 0.00059 0.00063 1.94811 A70 1.89322 0.00013 0.00000 0.00170 0.00170 1.89493 A71 1.94695 -0.00012 0.00000 -0.00039 -0.00040 1.94655 A72 1.85123 0.00001 0.00000 -0.00416 -0.00415 1.84708 A73 1.85575 -0.00016 0.00000 -0.00120 -0.00121 1.85454 A74 1.57195 -0.00037 0.00000 -0.00910 -0.00916 1.56280 A75 2.00133 -0.00004 0.00000 -0.01493 -0.01507 1.98626 A76 2.07562 -0.00037 0.00000 0.00305 0.00301 2.07863 A77 2.09191 0.00012 0.00000 -0.00601 -0.00624 2.08567 A78 2.09479 0.00016 0.00000 0.00141 0.00166 2.09646 A79 0.86357 0.00003 0.00000 0.00334 0.00332 0.86690 A80 1.91172 -0.00037 0.00000 -0.00017 -0.00020 1.91152 A81 1.84155 -0.00023 0.00000 0.00286 0.00283 1.84438 A82 2.14222 -0.00027 0.00000 0.00355 0.00354 2.14575 A83 1.84891 -0.00028 0.00000 0.00210 0.00209 1.85100 A84 0.86226 0.00021 0.00000 0.00546 0.00546 0.86772 A85 1.90817 -0.00040 0.00000 0.00135 0.00133 1.90950 A86 2.15700 -0.00044 0.00000 0.00143 0.00140 2.15840 D1 0.00066 -0.00004 0.00000 0.00845 0.00847 0.00914 D2 2.60026 -0.00034 0.00000 0.02627 0.02636 2.62661 D3 -2.24172 -0.00035 0.00000 0.01055 0.01061 -2.23111 D4 -1.80780 -0.00038 0.00000 0.01007 0.01010 -1.79770 D5 -1.82226 -0.00033 0.00000 0.01101 0.01105 -1.81121 D6 -2.59426 0.00016 0.00000 -0.03113 -0.03122 -2.62549 D7 0.00533 -0.00013 0.00000 -0.01331 -0.01334 -0.00801 D8 1.44654 -0.00015 0.00000 -0.02903 -0.02909 1.41745 D9 1.88046 -0.00018 0.00000 -0.02951 -0.02960 1.85086 D10 1.86600 -0.00012 0.00000 -0.02857 -0.02865 1.83735 D11 1.80081 0.00035 0.00000 -0.00269 -0.00270 1.79811 D12 -1.88278 0.00005 0.00000 0.01513 0.01518 -1.86759 D13 -0.44157 0.00004 0.00000 -0.00059 -0.00056 -0.44213 D14 -0.00765 0.00001 0.00000 -0.00107 -0.00108 -0.00872 D15 -0.02211 0.00006 0.00000 -0.00013 -0.00013 -0.02223 D16 2.23991 0.00032 0.00000 -0.00460 -0.00466 2.23525 D17 -1.44368 0.00002 0.00000 0.01322 0.01322 -1.43046 D18 -0.00248 0.00001 0.00000 -0.00250 -0.00252 -0.00500 D19 0.43145 -0.00002 0.00000 -0.00298 -0.00304 0.42841 D20 0.41699 0.00003 0.00000 -0.00203 -0.00209 0.41490 D21 1.80895 0.00027 0.00000 -0.00500 -0.00500 1.80395 D22 -1.87464 -0.00003 0.00000 0.01282 0.01288 -1.86176 D23 -0.43344 -0.00004 0.00000 -0.00290 -0.00286 -0.43630 D24 0.00049 -0.00007 0.00000 -0.00338 -0.00338 -0.00289 D25 -0.01397 -0.00002 0.00000 -0.00244 -0.00243 -0.01640 D26 0.07564 0.00019 0.00000 -0.01013 -0.01013 0.06551 D27 -3.09090 0.00023 0.00000 0.00102 0.00097 -3.08993 D28 1.54940 0.00015 0.00000 -0.00618 -0.00620 1.54319 D29 2.71319 -0.00002 0.00000 0.02840 0.02845 2.74164 D30 -0.45335 0.00002 0.00000 0.03955 0.03954 -0.41380 D31 -2.09624 -0.00005 0.00000 0.03235 0.03237 -2.06387 D32 -1.73535 -0.00040 0.00000 -0.00782 -0.00775 -1.74310 D33 1.38130 -0.00036 0.00000 0.00332 0.00334 1.38464 D34 -0.26159 -0.00043 0.00000 -0.00388 -0.00383 -0.26542 D35 -2.24336 -0.00022 0.00000 0.00031 0.00031 -2.24305 D36 0.87329 -0.00018 0.00000 0.01146 0.01141 0.88470 D37 -0.76960 -0.00025 0.00000 0.00426 0.00424 -0.76536 D38 -1.08882 -0.00004 0.00000 0.00028 0.00027 -1.08856 D39 0.00492 -0.00003 0.00000 0.00491 0.00491 0.00983 D40 2.15613 -0.00010 0.00000 -0.01147 -0.01135 2.14478 D41 1.96599 0.00031 0.00000 0.00697 0.00689 1.97288 D42 -2.16599 0.00023 0.00000 -0.00941 -0.00937 -2.17536 D43 -2.19030 0.00006 0.00000 -0.00743 -0.00736 -2.19766 D44 -0.03909 -0.00001 0.00000 -0.02381 -0.02363 -0.06271 D45 2.69858 0.00004 0.00000 -0.00124 -0.00123 2.69735 D46 -1.43340 -0.00003 0.00000 -0.01762 -0.01749 -1.45089 D47 -0.07664 -0.00012 0.00000 -0.00391 -0.00391 -0.08055 D48 3.07321 -0.00002 0.00000 0.00214 0.00215 3.07537 D49 -1.56180 -0.00005 0.00000 -0.00224 -0.00223 -1.56403 D50 -2.71453 -0.00003 0.00000 -0.02437 -0.02434 -2.73887 D51 0.43532 0.00007 0.00000 -0.01831 -0.01828 0.41704 D52 2.08349 0.00004 0.00000 -0.02270 -0.02266 2.06083 D53 1.72558 0.00048 0.00000 0.00434 0.00428 1.72985 D54 -1.40776 0.00059 0.00000 0.01040 0.01034 -1.39742 D55 0.24041 0.00056 0.00000 0.00601 0.00596 0.24638 D56 1.85410 0.00007 0.00000 0.00099 0.00097 1.85507 D57 -1.27923 0.00017 0.00000 0.00705 0.00703 -1.27220 D58 0.36894 0.00014 0.00000 0.00266 0.00265 0.37159 D59 2.24261 0.00019 0.00000 0.00009 0.00008 2.24269 D60 -0.89073 0.00029 0.00000 0.00615 0.00614 -0.88458 D61 0.75744 0.00026 0.00000 0.00177 0.00177 0.75921 D62 0.00491 -0.00003 0.00000 0.00493 0.00494 0.00985 D63 -2.14654 0.00007 0.00000 0.01547 0.01544 -2.13110 D64 -1.94854 -0.00058 0.00000 -0.00259 -0.00254 -1.95108 D65 2.18320 -0.00048 0.00000 0.00795 0.00796 2.19116 D66 2.19743 0.00006 0.00000 0.01440 0.01439 2.21182 D67 0.04598 0.00016 0.00000 0.02495 0.02489 0.07087 D68 -2.69802 -0.00011 0.00000 0.00369 0.00367 -2.69434 D69 1.43372 -0.00001 0.00000 0.01424 0.01417 1.44789 D70 1.10440 0.00008 0.00000 0.00101 0.00102 1.10542 D71 -0.83283 -0.00027 0.00000 -0.00222 -0.00222 -0.83504 D72 0.12717 0.00027 0.00000 -0.00271 -0.00272 0.12445 D73 -1.09213 0.00028 0.00000 -0.00094 -0.00094 -1.09307 D74 -3.02173 0.00017 0.00000 -0.00811 -0.00816 -3.02989 D75 2.04215 0.00018 0.00000 -0.00635 -0.00638 2.03578 D76 0.09416 0.00007 0.00000 -0.00347 -0.00349 0.09068 D77 -0.12677 -0.00029 0.00000 0.00781 0.00779 -0.11898 D78 3.03700 -0.00032 0.00000 -0.00203 -0.00204 3.03496 D79 -1.09231 0.00031 0.00000 -0.00512 -0.00511 -1.09742 D80 1.08075 -0.00023 0.00000 0.00853 0.00850 1.08925 D81 -2.03867 -0.00026 0.00000 -0.00132 -0.00133 -2.04000 D82 0.11521 0.00038 0.00000 -0.00440 -0.00440 0.11081 D83 2.33642 0.00001 0.00000 -0.00284 -0.00285 2.33357 D84 0.29698 0.00008 0.00000 -0.00753 -0.00753 0.28945 D85 2.96571 -0.00002 0.00000 -0.00188 -0.00187 2.96384 D86 0.92627 0.00005 0.00000 -0.00657 -0.00655 0.91972 D87 -2.33492 0.00016 0.00000 0.00169 0.00171 -2.33322 D88 -0.27319 -0.00013 0.00000 0.00219 0.00220 -0.27098 D89 -2.98280 0.00036 0.00000 0.00233 0.00235 -2.98045 D90 -0.92106 0.00007 0.00000 0.00283 0.00285 -0.91821 D91 2.14997 -0.00051 0.00000 -0.00024 -0.00028 2.14969 D92 -0.64479 -0.00044 0.00000 0.00508 0.00505 -0.63974 D93 1.40335 -0.00017 0.00000 0.00630 0.00631 1.40966 D94 -2.69259 -0.00017 0.00000 0.00141 0.00146 -2.69113 D95 -1.80450 0.00009 0.00000 0.00169 0.00165 -1.80285 D96 1.68392 0.00017 0.00000 0.00701 0.00698 1.69089 D97 -2.55113 0.00043 0.00000 0.00823 0.00824 -2.54289 D98 -0.36388 0.00044 0.00000 0.00333 0.00339 -0.36049 D99 3.12467 -0.00008 0.00000 -0.00070 -0.00070 3.12397 D100 0.32991 -0.00001 0.00000 0.00462 0.00462 0.33453 D101 2.37805 0.00026 0.00000 0.00584 0.00588 2.38394 D102 -1.71789 0.00026 0.00000 0.00094 0.00104 -1.71685 D103 -0.07462 -0.00002 0.00000 -0.00020 -0.00024 -0.07486 D104 -0.48308 0.00002 0.00000 -0.00567 -0.00564 -0.48872 D105 1.57573 -0.00008 0.00000 0.01182 0.01180 1.58753 D106 -0.63954 -0.00042 0.00000 0.01797 0.01800 -0.62154 D107 2.97447 0.00028 0.00000 0.00188 0.00187 2.97634 D108 -1.34883 0.00035 0.00000 0.02198 0.02197 -1.32686 D109 2.71909 0.00001 0.00000 0.02813 0.02818 2.74726 D110 0.04991 0.00071 0.00000 0.01205 0.01205 0.06196 D111 -0.00248 0.00001 0.00000 -0.00247 -0.00246 -0.00494 D112 0.84760 -0.00013 0.00000 0.01547 0.01552 0.86312 D113 -2.07610 0.00026 0.00000 0.02325 0.02323 -2.05287 D114 -0.85041 0.00012 0.00000 -0.01463 -0.01467 -0.86508 D115 -0.00032 -0.00002 0.00000 0.00332 0.00331 0.00299 D116 -2.92403 0.00037 0.00000 0.01109 0.01102 -2.91300 D117 2.07464 -0.00029 0.00000 -0.02388 -0.02387 2.05077 D118 2.92473 -0.00044 0.00000 -0.00594 -0.00589 2.91884 D119 0.00103 -0.00005 0.00000 0.00184 0.00182 0.00285 D120 1.16200 -0.00006 0.00000 0.00179 0.00179 1.16379 D121 -1.03625 -0.00024 0.00000 -0.00583 -0.00580 -1.04205 D122 -3.05274 -0.00005 0.00000 -0.00061 -0.00062 -3.05337 D123 1.57093 0.00013 0.00000 0.00107 0.00107 1.57200 D124 -0.62733 -0.00006 0.00000 -0.00656 -0.00652 -0.63385 D125 -2.64382 0.00013 0.00000 -0.00134 -0.00134 -2.64516 D126 1.26297 -0.00005 0.00000 0.00045 0.00048 1.26345 D127 -0.93529 -0.00024 0.00000 -0.00718 -0.00711 -0.94240 D128 -2.95178 -0.00004 0.00000 -0.00195 -0.00194 -2.95371 D129 -0.60713 -0.00027 0.00000 0.02802 0.02815 -0.57898 D130 -2.80538 -0.00046 0.00000 0.02039 0.02055 -2.78483 D131 1.46131 -0.00027 0.00000 0.02562 0.02573 1.48704 D132 2.98766 0.00023 0.00000 -0.00986 -0.00985 2.97781 D133 0.78941 0.00004 0.00000 -0.01749 -0.01744 0.77196 D134 -1.22709 0.00024 0.00000 -0.01227 -0.01227 -1.23935 D135 -1.04692 0.00006 0.00000 -0.00623 -0.00620 -1.05311 D136 1.87642 -0.00034 0.00000 -0.01497 -0.01496 1.86145 D137 -1.57648 0.00012 0.00000 -0.00091 -0.00088 -1.57736 D138 1.34686 -0.00028 0.00000 -0.00965 -0.00965 1.33721 D139 0.64279 0.00030 0.00000 -0.02635 -0.02651 0.61628 D140 -2.71706 -0.00010 0.00000 -0.03509 -0.03528 -2.75234 D141 -2.96891 -0.00024 0.00000 0.01170 0.01178 -2.95713 D142 -0.04558 -0.00063 0.00000 0.00296 0.00301 -0.04257 D143 0.00618 -0.00019 0.00000 -0.00885 -0.00883 -0.00265 D144 -2.19670 -0.00013 0.00000 -0.01119 -0.01117 -2.20787 D145 2.04793 -0.00012 0.00000 -0.01111 -0.01111 2.03683 D146 2.20670 -0.00001 0.00000 -0.00168 -0.00168 2.20502 D147 0.00382 0.00005 0.00000 -0.00403 -0.00402 -0.00020 D148 -2.03473 0.00006 0.00000 -0.00394 -0.00395 -2.03869 D149 -2.03790 -0.00001 0.00000 -0.00389 -0.00386 -2.04176 D150 2.04241 0.00005 0.00000 -0.00623 -0.00621 2.03620 D151 0.00386 0.00006 0.00000 -0.00615 -0.00614 -0.00229 D152 1.32325 0.00001 0.00000 0.01692 0.01691 1.34016 D153 0.75799 -0.00001 0.00000 0.01471 0.01473 0.77272 D154 0.38537 0.00017 0.00000 0.01315 0.01317 0.39854 D155 -0.88591 0.00000 0.00000 0.00957 0.00956 -0.87636 D156 -1.45117 -0.00003 0.00000 0.00736 0.00738 -1.44379 D157 -1.82379 0.00015 0.00000 0.00580 0.00582 -1.81797 D158 -2.94648 -0.00018 0.00000 0.01043 0.01044 -2.93604 D159 2.77145 -0.00021 0.00000 0.00823 0.00826 2.77971 D160 2.39883 -0.00003 0.00000 0.00666 0.00670 2.40552 D161 -1.17135 0.00019 0.00000 -0.00260 -0.00262 -1.17397 D162 1.03181 0.00030 0.00000 0.00028 0.00028 1.03209 D163 3.04521 0.00005 0.00000 -0.00373 -0.00372 3.04149 D164 -1.27587 0.00009 0.00000 -0.00485 -0.00485 -1.28071 D165 0.92730 0.00020 0.00000 -0.00198 -0.00195 0.92535 D166 2.94069 -0.00006 0.00000 -0.00599 -0.00595 2.93474 D167 0.59752 0.00060 0.00000 -0.01338 -0.01343 0.58409 D168 2.80069 0.00071 0.00000 -0.01051 -0.01054 2.79015 D169 -1.46910 0.00046 0.00000 -0.01452 -0.01454 -1.48364 D170 -2.99873 -0.00008 0.00000 0.00317 0.00314 -2.99558 D171 -0.79556 0.00003 0.00000 0.00605 0.00603 -0.78952 D172 1.21784 -0.00022 0.00000 0.00203 0.00203 1.21987 D173 1.44124 -0.00001 0.00000 0.00289 0.00287 1.44411 D174 0.87476 -0.00003 0.00000 0.00005 0.00004 0.87479 D175 1.80846 0.00001 0.00000 0.00729 0.00729 1.81575 D176 -0.77017 0.00001 0.00000 -0.00131 -0.00129 -0.77146 D177 -1.33665 -0.00001 0.00000 -0.00414 -0.00412 -1.34077 D178 -0.40294 0.00004 0.00000 0.00310 0.00313 -0.39982 D179 -2.78079 0.00015 0.00000 0.00453 0.00454 -2.77625 D180 2.93592 0.00013 0.00000 0.00170 0.00170 2.93762 D181 -2.41356 0.00018 0.00000 0.00894 0.00895 -2.40461 Item Value Threshold Converged? Maximum Force 0.002859 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.048144 0.001800 NO RMS Displacement 0.006542 0.001200 NO Predicted change in Energy=-1.948237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392970 -0.682400 -1.146683 2 6 0 0.379812 0.695348 -1.142067 3 6 0 1.435885 1.155950 -0.208698 4 8 0 1.968974 0.012601 0.389547 5 6 0 1.446175 -1.134124 -0.209427 6 8 0 1.819032 2.250943 0.061760 7 8 0 1.834755 -2.227322 0.063050 8 1 0 0.117597 -1.310926 -1.960309 9 1 0 0.097984 1.319094 -1.956707 10 6 0 -2.315529 0.672933 -0.650475 11 6 0 -1.370197 -1.375502 0.121223 12 6 0 -0.946880 -0.779144 1.451465 13 6 0 -1.385990 1.352081 0.099886 14 6 0 -0.957752 0.780339 1.440471 15 6 0 -2.305751 -0.719713 -0.640548 16 1 0 -2.895599 1.192204 -1.388843 17 1 0 -1.234788 -2.434949 0.013272 18 1 0 0.006232 -1.165573 1.776447 19 1 0 -1.677135 -1.122802 2.176221 20 1 0 -1.279069 2.414362 -0.011932 21 1 0 -0.010966 1.186598 1.759807 22 1 0 -1.694104 1.125788 2.158341 23 1 0 -2.876414 -1.257373 -1.373164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377819 0.000000 3 C 2.312362 1.482776 0.000000 4 O 2.307990 2.310287 1.396183 0.000000 5 C 1.480455 2.313853 2.290097 1.395373 0.000000 6 O 3.478288 2.437300 1.191200 2.267179 3.416319 7 O 2.434950 3.480110 3.417524 2.267569 1.191772 8 H 1.064360 2.182524 3.300227 3.271260 2.204987 9 H 2.179251 1.064013 2.207291 3.272986 3.299831 10 C 3.069058 2.739896 3.808094 4.458100 4.196475 11 C 2.279634 2.991129 3.793572 3.626140 2.845970 12 C 2.924881 3.265065 3.489741 3.202613 2.934500 13 C 2.976196 2.256502 2.845465 3.624071 3.781276 14 C 3.264571 2.909605 2.930928 3.203060 3.488008 15 C 2.746026 3.076713 4.207665 4.457651 3.799283 16 H 3.793082 3.322060 4.489523 5.312082 5.064961 17 H 2.658293 3.706818 4.480661 4.049219 2.988195 18 H 2.987927 3.481424 3.372562 2.676554 2.453186 19 H 3.939667 4.306708 4.535575 4.216094 3.930205 20 H 3.697743 2.642744 2.998882 4.059486 4.478583 21 H 3.479081 2.968991 2.443221 2.678814 3.374447 22 H 4.306809 3.921619 3.924362 4.217341 4.535954 23 H 3.327274 3.803883 5.077010 5.310157 4.478198 6 7 8 9 10 6 O 0.000000 7 O 4.478292 0.000000 8 H 4.435149 2.807561 0.000000 9 H 2.811505 4.435410 2.630095 0.000000 10 C 4.482409 5.113263 3.401685 2.819364 0.000000 11 C 4.829681 3.316730 2.559390 3.705968 2.384378 12 C 4.331625 3.429637 3.613324 4.136421 2.898255 13 C 3.328899 4.815255 3.687381 2.536305 1.374165 14 C 3.431333 4.329135 4.134618 3.598007 2.495426 15 C 5.131459 4.462255 2.822041 3.415692 1.392716 16 H 5.045089 6.014766 3.958735 3.049609 1.072991 17 H 5.593367 3.076960 2.643368 4.444090 3.356709 18 H 4.230718 2.721495 3.741240 4.485357 3.828920 19 H 5.298705 4.244858 4.513018 5.118105 3.409167 20 H 3.103283 5.589879 4.429968 2.622601 2.124750 21 H 2.713870 4.235625 4.482568 3.720471 3.374066 22 H 4.243083 5.299664 5.116944 4.492501 2.912163 23 H 6.034442 5.019823 3.051509 3.978159 2.136106 11 12 13 14 15 11 C 0.000000 12 C 1.518020 0.000000 13 C 2.727712 2.561582 0.000000 14 C 2.560894 1.559560 1.519027 0.000000 15 C 1.373177 2.495312 2.384646 2.897912 0.000000 16 H 3.346680 3.968762 2.126216 3.453969 2.136187 17 H 1.073507 2.212009 3.791037 3.528700 2.125200 18 H 2.162959 1.078593 3.329823 2.197435 3.374303 19 H 2.093104 1.084732 3.243606 2.163512 2.914073 20 H 3.793297 3.528507 1.073488 2.209694 3.357329 21 H 3.331189 2.198897 2.161808 1.078622 3.829068 22 H 3.242101 2.164898 2.093652 1.084844 3.407897 23 H 2.125050 3.454032 3.346713 3.968636 1.073061 16 17 18 19 20 16 H 0.000000 17 H 4.228530 0.000000 18 H 4.898857 2.502046 0.000000 19 H 4.421944 2.568219 1.730714 0.000000 20 H 2.450046 4.849579 4.203121 4.178277 0.000000 21 H 4.270262 4.202824 2.352292 2.877993 2.500910 22 H 3.745732 4.182241 2.878771 2.248725 2.557882 23 H 2.449702 2.450271 4.270612 3.748935 4.229196 21 22 23 21 H 0.000000 22 H 1.730746 0.000000 23 H 4.898907 4.421407 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 0.394730 -0.686107 -1.144881 2 6 0 0.399927 0.691685 -1.138015 3 6 0 1.455109 1.136640 -0.196086 4 8 0 1.968444 -0.014687 0.404132 5 6 0 1.434841 -1.153362 -0.200641 6 8 0 1.850820 2.225981 0.079060 7 8 0 1.806767 -2.252090 0.072836 8 1 0 0.117030 -1.309591 -1.961588 9 1 0 0.132492 1.320446 -1.953650 10 6 0 -2.299042 0.704486 -0.666386 11 6 0 -1.386874 -1.357630 0.108784 12 6 0 -0.965504 -0.769115 1.443131 13 6 0 -1.366106 1.369952 0.091978 14 6 0 -0.955482 0.790390 1.434713 15 6 0 -2.307923 -0.688180 -0.658759 16 1 0 -2.866644 1.232644 -1.408132 17 1 0 -1.264820 -2.418616 0.000031 18 1 0 -0.020068 -1.168762 1.774485 19 1 0 -1.705630 -1.104151 2.161885 20 1 0 -1.244192 2.430888 -0.017237 21 1 0 -0.005750 1.183452 1.761727 22 1 0 -1.692456 1.144491 2.147712 23 1 0 -2.880267 -1.216992 -1.396486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2014647 0.8934949 0.6823876 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.7264074597 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074925. SCF Done: E(RHF) = -605.603206543 A.U. after 14 cycles Convg = 0.3882D-08 -V/T = 2.0020 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 -0.000878936 0.001223938 0.001152947 2 6 -0.000367238 -0.002252241 0.000309983 3 6 -0.000243148 -0.000390129 0.000729885 4 8 -0.000269792 0.000492487 0.000468116 5 6 0.000186660 -0.000540244 0.000109714 6 8 -0.000354536 -0.000271862 0.000112998 7 8 -0.000239911 0.000794453 0.000249583 8 1 -0.002356870 -0.000197431 0.001269419 9 1 -0.001856371 0.000635005 0.000938884 10 6 0.000482216 0.003016383 0.001030063 11 6 0.001476830 0.001845502 -0.003004684 12 6 0.000464999 0.000767354 0.000267229 13 6 0.000133372 -0.001536161 -0.001815116 14 6 0.000282495 -0.000251389 -0.000161791 15 6 0.000523863 -0.002818684 0.000464815 16 1 0.000695185 0.000030712 -0.000607344 17 1 -0.000025088 -0.000211343 0.000014102 18 1 0.000565866 -0.000445301 -0.000480347 19 1 0.000040098 -0.000087067 0.000144731 20 1 0.000421966 0.000267425 -0.000520506 21 1 0.000502676 0.000122522 -0.000169862 22 1 0.000099044 -0.000189217 0.000100784 23 1 0.000716622 -0.000004712 -0.000603602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016383 RMS 0.000985469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001649433 RMS 0.000257912 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02469 0.00418 0.01341 0.01414 0.01716 Eigenvalues --- 0.01993 0.02138 0.02220 0.02566 0.02689 Eigenvalues --- 0.02795 0.02960 0.02991 0.03119 0.03228 Eigenvalues --- 0.03423 0.03495 0.03556 0.03819 0.04010 Eigenvalues --- 0.04200 0.04224 0.04542 0.04961 0.05278 Eigenvalues --- 0.05603 0.06286 0.06460 0.07207 0.07390 Eigenvalues --- 0.07626 0.07951 0.08754 0.09378 0.10182 Eigenvalues --- 0.11194 0.12014 0.13200 0.14727 0.16537 Eigenvalues --- 0.17414 0.18972 0.20598 0.22003 0.25528 Eigenvalues --- 0.26614 0.28594 0.29087 0.29463 0.30263 Eigenvalues --- 0.31684 0.32219 0.33440 0.34294 0.35439 Eigenvalues --- 0.35463 0.36873 0.36874 0.37111 0.38549 Eigenvalues --- 0.46553 0.90444 0.91555 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R24 R6 1 -0.38656 -0.29090 -0.25083 -0.20220 -0.18809 R19 D2 R9 D6 D106 1 -0.14927 -0.14051 -0.13818 0.13482 -0.12448 RFO step: Lambda0=2.759752230D-06 Lambda=-3.77508420D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00643127 RMS(Int)= 0.00004723 Iteration 2 RMS(Cart)= 0.00003414 RMS(Int)= 0.00002510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60370 -0.00102 0.00000 -0.00403 -0.00403 2.59967 R2 2.79765 0.00047 0.00000 0.00015 0.00017 2.79783 R3 2.01135 0.00022 0.00000 -0.00064 -0.00060 2.01075 R4 4.30788 -0.00085 0.00000 0.01031 0.01028 4.31817 R5 5.18924 -0.00108 0.00000 -0.01213 -0.01213 5.17711 R6 5.02344 -0.00041 0.00000 0.01420 0.01416 5.03761 R7 2.80204 0.00030 0.00000 0.00249 0.00250 2.80454 R8 2.01069 0.00042 0.00000 0.00029 0.00027 2.01096 R9 5.17765 -0.00105 0.00000 -0.03369 -0.03368 5.14397 R10 4.26417 -0.00054 0.00000 -0.03698 -0.03697 4.22720 R11 4.99406 -0.00030 0.00000 -0.03576 -0.03574 4.95832 R12 2.63840 -0.00067 0.00000 -0.00145 -0.00146 2.63694 R13 2.25104 -0.00009 0.00000 -0.00085 -0.00086 2.25019 R14 4.61702 -0.00031 0.00000 -0.02731 -0.02730 4.58972 R15 2.63687 -0.00019 0.00000 0.00070 0.00067 2.63755 R16 5.05795 -0.00036 0.00000 -0.01441 -0.01438 5.04357 R17 5.06223 -0.00040 0.00000 -0.02492 -0.02494 5.03729 R18 2.25212 -0.00047 0.00000 -0.00097 -0.00096 2.25116 R19 5.37810 -0.00011 0.00000 0.00638 0.00636 5.38447 R20 4.63585 -0.00027 0.00000 -0.01425 -0.01424 4.62161 R21 5.12847 -0.00038 0.00000 -0.03005 -0.03004 5.09843 R22 5.14288 -0.00042 0.00000 -0.02086 -0.02087 5.12201 R23 4.83655 -0.00125 0.00000 -0.02506 -0.02506 4.81148 R24 4.79292 -0.00085 0.00000 -0.05719 -0.05717 4.73575 R25 2.59679 -0.00101 0.00000 -0.00147 -0.00150 2.59530 R26 2.63185 0.00165 0.00000 0.00482 0.00485 2.63670 R27 2.02766 0.00006 0.00000 0.00018 0.00018 2.02784 R28 2.86864 0.00057 0.00000 0.00056 0.00058 2.86922 R29 2.59493 -0.00075 0.00000 -0.00288 -0.00286 2.59207 R30 2.02863 0.00030 0.00000 0.00089 0.00091 2.02955 R31 2.94714 -0.00044 0.00000 -0.00332 -0.00334 2.94380 R32 2.03824 0.00006 0.00000 0.00134 0.00134 2.03958 R33 2.04985 0.00010 0.00000 0.00074 0.00074 2.05058 R34 2.87054 0.00038 0.00000 0.00250 0.00247 2.87302 R35 2.02860 0.00037 0.00000 0.00074 0.00071 2.02931 R36 2.03830 -0.00006 0.00000 0.00027 0.00026 2.03856 R37 2.05006 -0.00006 0.00000 -0.00018 -0.00018 2.04988 R38 2.02779 0.00003 0.00000 0.00009 0.00009 2.02788 A1 1.88576 -0.00008 0.00000 0.00018 0.00016 1.88592 A2 2.20257 -0.00010 0.00000 0.00690 0.00673 2.20931 A3 1.87002 0.00012 0.00000 -0.00317 -0.00318 1.86684 A4 1.57438 0.00022 0.00000 -0.00231 -0.00229 1.57210 A5 2.28093 0.00022 0.00000 -0.00435 -0.00435 2.27658 A6 2.08039 0.00024 0.00000 0.00561 0.00544 2.08583 A7 2.18746 0.00012 0.00000 0.00016 0.00014 2.18760 A8 1.52899 0.00008 0.00000 -0.00151 -0.00151 1.52748 A9 1.44910 -0.00046 0.00000 -0.01936 -0.01927 1.42983 A10 1.35495 -0.00027 0.00000 -0.01577 -0.01571 1.33923 A11 0.80769 0.00001 0.00000 0.00008 0.00007 0.80776 A12 1.88171 -0.00004 0.00000 -0.00081 -0.00081 1.88090 A13 2.19710 0.00008 0.00000 0.00464 0.00462 2.20172 A14 1.57261 0.00030 0.00000 0.00400 0.00398 1.57659 A15 1.87585 0.00010 0.00000 0.00567 0.00567 1.88152 A16 2.28877 0.00021 0.00000 0.00909 0.00911 2.29788 A17 2.08116 0.00007 0.00000 0.00119 0.00117 2.08233 A18 2.20216 -0.00005 0.00000 0.00253 0.00254 2.20470 A19 1.69157 0.00001 0.00000 -0.00112 -0.00113 1.69045 A20 1.54662 -0.00006 0.00000 -0.00317 -0.00319 1.54344 A21 1.45212 -0.00041 0.00000 -0.01330 -0.01329 1.43883 A22 1.34881 -0.00033 0.00000 -0.01431 -0.01428 1.33453 A23 0.81081 -0.00007 0.00000 0.00579 0.00583 0.81664 A24 1.86218 0.00028 0.00000 0.00169 0.00169 1.86387 A25 2.28836 -0.00018 0.00000 -0.00096 -0.00096 2.28741 A26 1.66021 0.00005 0.00000 0.00263 0.00265 1.66285 A27 2.13255 -0.00010 0.00000 -0.00073 -0.00074 2.13181 A28 1.92410 -0.00027 0.00000 -0.00282 -0.00282 1.92128 A29 1.87812 -0.00009 0.00000 0.00089 0.00089 1.87901 A30 1.87844 -0.00004 0.00000 0.00278 0.00278 1.88122 A31 0.90950 -0.00003 0.00000 0.00518 0.00519 0.91469 A32 1.86246 0.00010 0.00000 0.00167 0.00169 1.86414 A33 2.28708 0.00013 0.00000 0.00077 0.00074 2.28782 A34 1.66978 -0.00008 0.00000 0.00260 0.00260 1.67239 A35 2.13356 -0.00023 0.00000 -0.00247 -0.00247 2.13110 A36 1.97208 0.00010 0.00000 -0.00077 -0.00077 1.97130 A37 1.79087 0.00020 0.00000 -0.00119 -0.00119 1.78968 A38 0.82847 0.00017 0.00000 0.00016 0.00015 0.82863 A39 1.57335 -0.00031 0.00000 0.00419 0.00420 1.57755 A40 1.98711 -0.00018 0.00000 -0.01269 -0.01267 1.97444 A41 2.07780 -0.00032 0.00000 -0.00152 -0.00151 2.07629 A42 2.09702 0.00011 0.00000 0.00219 0.00212 2.09914 A43 2.08590 0.00015 0.00000 -0.00345 -0.00348 2.08242 A44 1.72365 -0.00005 0.00000 -0.00722 -0.00720 1.71646 A45 0.83404 0.00028 0.00000 0.00223 0.00219 0.83622 A46 1.36181 -0.00015 0.00000 -0.00682 -0.00682 1.35499 A47 2.17641 0.00016 0.00000 -0.00935 -0.00932 2.16709 A48 1.51797 0.00003 0.00000 0.00126 0.00125 1.51921 A49 2.14203 0.00013 0.00000 -0.00452 -0.00456 2.13747 A50 1.50357 -0.00018 0.00000 -0.01103 -0.01098 1.49259 A51 1.44022 0.00010 0.00000 0.00229 0.00231 1.44253 A52 2.08117 0.00027 0.00000 0.00662 0.00655 2.08772 A53 2.02712 -0.00018 0.00000 -0.00261 -0.00262 2.02450 A54 2.09609 -0.00014 0.00000 0.00187 0.00184 2.09793 A55 1.96569 -0.00009 0.00000 -0.00020 -0.00019 1.96550 A56 1.94948 0.00008 0.00000 -0.00057 -0.00059 1.94890 A57 1.84762 0.00003 0.00000 0.00174 0.00174 1.84936 A58 1.94608 0.00001 0.00000 0.00443 0.00441 1.95049 A59 1.89317 0.00006 0.00000 -0.00202 -0.00202 1.89114 A60 1.85467 -0.00009 0.00000 -0.00386 -0.00383 1.85084 A61 1.72701 -0.00007 0.00000 0.00204 0.00204 1.72905 A62 1.51735 -0.00021 0.00000 -0.00273 -0.00276 1.51459 A63 2.14810 0.00010 0.00000 0.00750 0.00754 2.15564 A64 1.44056 -0.00010 0.00000 -0.00463 -0.00463 1.43593 A65 2.07897 0.00043 0.00000 0.00259 0.00258 2.08155 A66 2.09389 -0.00027 0.00000 0.00042 0.00042 2.09431 A67 2.02228 -0.00013 0.00000 -0.00309 -0.00308 2.01920 A68 1.96552 -0.00008 0.00000 0.00043 0.00041 1.96594 A69 1.94811 -0.00003 0.00000 0.00031 0.00031 1.94842 A70 1.89493 0.00004 0.00000 -0.00044 -0.00044 1.89449 A71 1.94655 0.00011 0.00000 0.00034 0.00034 1.94689 A72 1.84708 0.00007 0.00000 0.00029 0.00029 1.84737 A73 1.85454 -0.00011 0.00000 -0.00104 -0.00104 1.85350 A74 1.56280 -0.00020 0.00000 -0.00593 -0.00595 1.55684 A75 1.98626 -0.00014 0.00000 -0.00981 -0.00984 1.97642 A76 2.07863 -0.00026 0.00000 -0.00034 -0.00036 2.07826 A77 2.08567 0.00016 0.00000 -0.00359 -0.00369 2.08199 A78 2.09646 0.00005 0.00000 0.00173 0.00179 2.09825 A79 0.86690 -0.00011 0.00000 0.00255 0.00256 0.86946 A80 1.91152 -0.00004 0.00000 -0.00296 -0.00299 1.90853 A81 1.84438 -0.00007 0.00000 -0.00021 -0.00023 1.84415 A82 2.14575 -0.00003 0.00000 0.00344 0.00342 2.14917 A83 1.85100 -0.00012 0.00000 -0.00314 -0.00316 1.84784 A84 0.86772 -0.00010 0.00000 0.00439 0.00441 0.87213 A85 1.90950 0.00001 0.00000 -0.00144 -0.00145 1.90805 A86 2.15840 -0.00015 0.00000 -0.00196 -0.00196 2.15644 D1 0.00914 -0.00012 0.00000 0.00261 0.00262 0.01175 D2 2.62661 0.00012 0.00000 0.01248 0.01250 2.63912 D3 -2.23111 -0.00018 0.00000 -0.00156 -0.00156 -2.23267 D4 -1.79770 -0.00016 0.00000 0.00189 0.00190 -1.79580 D5 -1.81121 -0.00012 0.00000 0.00294 0.00296 -1.80825 D6 -2.62549 -0.00032 0.00000 -0.02464 -0.02468 -2.65017 D7 -0.00801 -0.00007 0.00000 -0.01477 -0.01479 -0.02281 D8 1.41745 -0.00037 0.00000 -0.02881 -0.02886 1.38859 D9 1.85086 -0.00035 0.00000 -0.02536 -0.02539 1.82546 D10 1.83735 -0.00031 0.00000 -0.02431 -0.02434 1.81301 D11 1.79811 0.00006 0.00000 0.00014 0.00012 1.79824 D12 -1.86759 0.00031 0.00000 0.01000 0.01001 -1.85758 D13 -0.44213 0.00001 0.00000 -0.00403 -0.00405 -0.44619 D14 -0.00872 0.00003 0.00000 -0.00058 -0.00059 -0.00931 D15 -0.02223 0.00007 0.00000 0.00046 0.00047 -0.02177 D16 2.23525 0.00008 0.00000 0.00188 0.00186 2.23711 D17 -1.43046 0.00033 0.00000 0.01174 0.01175 -1.41871 D18 -0.00500 0.00003 0.00000 -0.00229 -0.00231 -0.00731 D19 0.42841 0.00005 0.00000 0.00116 0.00115 0.42956 D20 0.41490 0.00008 0.00000 0.00221 0.00221 0.41711 D21 1.80395 0.00002 0.00000 -0.00166 -0.00167 1.80228 D22 -1.86176 0.00027 0.00000 0.00820 0.00822 -1.85354 D23 -0.43630 -0.00003 0.00000 -0.00583 -0.00585 -0.44214 D24 -0.00289 -0.00001 0.00000 -0.00238 -0.00238 -0.00527 D25 -0.01640 0.00003 0.00000 -0.00133 -0.00132 -0.01772 D26 0.06551 0.00015 0.00000 -0.00182 -0.00183 0.06369 D27 -3.08993 0.00008 0.00000 -0.00463 -0.00464 -3.09457 D28 1.54319 0.00011 0.00000 -0.00203 -0.00202 1.54117 D29 2.74164 0.00022 0.00000 0.02378 0.02379 2.76543 D30 -0.41380 0.00015 0.00000 0.02097 0.02098 -0.39283 D31 -2.06387 0.00018 0.00000 0.02357 0.02359 -2.04027 D32 -1.74310 -0.00014 0.00000 0.00101 0.00101 -1.74210 D33 1.38464 -0.00020 0.00000 -0.00180 -0.00181 1.38283 D34 -0.26542 -0.00017 0.00000 0.00080 0.00081 -0.26461 D35 -2.24305 -0.00010 0.00000 0.00343 0.00343 -2.23961 D36 0.88470 -0.00016 0.00000 0.00062 0.00062 0.88532 D37 -0.76536 -0.00013 0.00000 0.00322 0.00324 -0.76213 D38 -1.08856 -0.00009 0.00000 -0.00056 -0.00056 -1.08912 D39 0.00983 -0.00006 0.00000 0.00443 0.00443 0.01427 D40 2.14478 -0.00003 0.00000 -0.00533 -0.00527 2.13951 D41 1.97288 0.00004 0.00000 0.00293 0.00292 1.97580 D42 -2.17536 0.00007 0.00000 -0.00682 -0.00678 -2.18214 D43 -2.19766 0.00004 0.00000 -0.00456 -0.00460 -2.20227 D44 -0.06271 0.00007 0.00000 -0.01431 -0.01430 -0.07702 D45 2.69735 -0.00003 0.00000 -0.00112 -0.00112 2.69622 D46 -1.45089 0.00001 0.00000 -0.01087 -0.01082 -1.46171 D47 -0.08055 0.00004 0.00000 -0.00258 -0.00259 -0.08314 D48 3.07537 -0.00003 0.00000 -0.00182 -0.00182 3.07354 D49 -1.56403 -0.00006 0.00000 -0.00305 -0.00304 -1.56707 D50 -2.73887 -0.00020 0.00000 -0.01295 -0.01295 -2.75182 D51 0.41704 -0.00027 0.00000 -0.01219 -0.01219 0.40486 D52 2.06083 -0.00030 0.00000 -0.01341 -0.01341 2.04743 D53 1.72985 0.00038 0.00000 0.00339 0.00338 1.73323 D54 -1.39742 0.00031 0.00000 0.00415 0.00414 -1.39327 D55 0.24638 0.00028 0.00000 0.00293 0.00292 0.24930 D56 1.85507 0.00014 0.00000 0.00290 0.00290 1.85796 D57 -1.27220 0.00007 0.00000 0.00366 0.00366 -1.26854 D58 0.37159 0.00004 0.00000 0.00244 0.00244 0.37403 D59 2.24269 0.00023 0.00000 0.00573 0.00574 2.24842 D60 -0.88458 0.00016 0.00000 0.00648 0.00650 -0.87808 D61 0.75921 0.00013 0.00000 0.00526 0.00528 0.76449 D62 0.00985 -0.00006 0.00000 0.00448 0.00450 0.01436 D63 -2.13110 -0.00001 0.00000 0.00980 0.00982 -2.12127 D64 -1.95108 -0.00023 0.00000 0.00158 0.00159 -1.94948 D65 2.19116 -0.00018 0.00000 0.00691 0.00691 2.19807 D66 2.21182 0.00002 0.00000 0.00971 0.00973 2.22155 D67 0.07087 0.00007 0.00000 0.01504 0.01505 0.08592 D68 -2.69434 -0.00005 0.00000 0.00290 0.00289 -2.69146 D69 1.44789 0.00000 0.00000 0.00822 0.00820 1.45609 D70 1.10542 0.00008 0.00000 0.00068 0.00069 1.10611 D71 -0.83504 0.00009 0.00000 0.00056 0.00057 -0.83447 D72 0.12445 0.00004 0.00000 0.00118 0.00118 0.12564 D73 -1.09307 0.00009 0.00000 0.00234 0.00235 -1.09071 D74 -3.02989 0.00010 0.00000 0.00050 0.00050 -3.02939 D75 2.03578 0.00015 0.00000 0.00166 0.00167 2.03744 D76 0.09068 0.00006 0.00000 -0.00080 -0.00080 0.08988 D77 -0.11898 -0.00010 0.00000 0.00036 0.00036 -0.11862 D78 3.03496 -0.00005 0.00000 0.00284 0.00284 3.03780 D79 -1.09742 0.00014 0.00000 -0.00200 -0.00200 -1.09942 D80 1.08925 -0.00012 0.00000 -0.00185 -0.00186 1.08739 D81 -2.04000 -0.00007 0.00000 0.00063 0.00062 -2.03938 D82 0.11081 0.00012 0.00000 -0.00421 -0.00422 0.10659 D83 2.33357 -0.00020 0.00000 -0.00220 -0.00221 2.33137 D84 0.28945 -0.00019 0.00000 -0.00891 -0.00889 0.28056 D85 2.96384 0.00000 0.00000 0.00000 0.00000 2.96384 D86 0.91972 0.00000 0.00000 -0.00671 -0.00669 0.91304 D87 -2.33322 0.00018 0.00000 0.00363 0.00363 -2.32959 D88 -0.27098 -0.00002 0.00000 0.00193 0.00194 -0.26904 D89 -2.98045 0.00012 0.00000 0.00187 0.00187 -2.97857 D90 -0.91821 -0.00008 0.00000 0.00017 0.00018 -0.91803 D91 2.14969 -0.00003 0.00000 0.00460 0.00457 2.15426 D92 -0.63974 -0.00008 0.00000 0.00482 0.00481 -0.63494 D93 1.40966 0.00018 0.00000 0.00721 0.00722 1.41688 D94 -2.69113 0.00009 0.00000 0.00670 0.00670 -2.68443 D95 -1.80285 -0.00010 0.00000 -0.00010 -0.00012 -1.80297 D96 1.69089 -0.00015 0.00000 0.00012 0.00012 1.69101 D97 -2.54289 0.00010 0.00000 0.00252 0.00253 -2.54036 D98 -0.36049 0.00002 0.00000 0.00200 0.00201 -0.35848 D99 3.12397 0.00000 0.00000 0.00401 0.00400 3.12797 D100 0.33453 -0.00005 0.00000 0.00423 0.00424 0.33877 D101 2.38394 0.00021 0.00000 0.00663 0.00665 2.39059 D102 -1.71685 0.00012 0.00000 0.00611 0.00613 -1.71072 D103 -0.07486 -0.00008 0.00000 -0.00686 -0.00688 -0.08173 D104 -0.48872 0.00001 0.00000 -0.00543 -0.00541 -0.49414 D105 1.58753 0.00006 0.00000 0.01048 0.01049 1.59802 D106 -0.62154 -0.00008 0.00000 0.00239 0.00238 -0.61916 D107 2.97634 -0.00013 0.00000 0.00339 0.00338 2.97972 D108 -1.32686 0.00037 0.00000 0.02475 0.02479 -1.30207 D109 2.74726 0.00023 0.00000 0.01667 0.01667 2.76394 D110 0.06196 0.00018 0.00000 0.01766 0.01767 0.07963 D111 -0.00494 0.00003 0.00000 -0.00225 -0.00227 -0.00721 D112 0.86312 0.00002 0.00000 0.00344 0.00341 0.86654 D113 -2.05287 0.00029 0.00000 0.01413 0.01408 -2.03879 D114 -0.86508 -0.00003 0.00000 -0.00224 -0.00223 -0.86731 D115 0.00299 -0.00004 0.00000 0.00344 0.00345 0.00644 D116 -2.91300 0.00023 0.00000 0.01413 0.01412 -2.89888 D117 2.05077 -0.00034 0.00000 -0.01568 -0.01565 2.03513 D118 2.91884 -0.00035 0.00000 -0.00999 -0.00997 2.90887 D119 0.00285 -0.00008 0.00000 0.00070 0.00070 0.00355 D120 1.16379 -0.00003 0.00000 -0.00042 -0.00043 1.16337 D121 -1.04205 -0.00003 0.00000 -0.00576 -0.00574 -1.04779 D122 -3.05337 0.00002 0.00000 -0.00189 -0.00190 -3.05526 D123 1.57200 0.00003 0.00000 -0.00081 -0.00081 1.57119 D124 -0.63385 0.00002 0.00000 -0.00615 -0.00613 -0.63997 D125 -2.64516 0.00007 0.00000 -0.00228 -0.00228 -2.64744 D126 1.26345 -0.00004 0.00000 -0.00072 -0.00072 1.26273 D127 -0.94240 -0.00005 0.00000 -0.00606 -0.00603 -0.94843 D128 -2.95371 0.00000 0.00000 -0.00219 -0.00219 -2.95590 D129 -0.57898 -0.00011 0.00000 0.01282 0.01286 -0.56613 D130 -2.78483 -0.00011 0.00000 0.00748 0.00754 -2.77729 D131 1.48704 -0.00006 0.00000 0.01135 0.01139 1.49843 D132 2.97781 0.00004 0.00000 -0.00222 -0.00221 2.97560 D133 0.77196 0.00003 0.00000 -0.00756 -0.00753 0.76443 D134 -1.23935 0.00008 0.00000 -0.00369 -0.00368 -1.24303 D135 -1.05311 -0.00004 0.00000 -0.00066 -0.00064 -1.05375 D136 1.86145 -0.00029 0.00000 -0.01212 -0.01213 1.84932 D137 -1.57736 -0.00007 0.00000 -0.00060 -0.00056 -1.57792 D138 1.33721 -0.00032 0.00000 -0.01206 -0.01205 1.32516 D139 0.61628 0.00006 0.00000 -0.01093 -0.01098 0.60531 D140 -2.75234 -0.00020 0.00000 -0.02239 -0.02247 -2.77481 D141 -2.95713 -0.00010 0.00000 0.00371 0.00373 -2.95340 D142 -0.04257 -0.00035 0.00000 -0.00776 -0.00776 -0.05033 D143 -0.00265 0.00000 0.00000 -0.00815 -0.00814 -0.01079 D144 -2.20787 -0.00006 0.00000 -0.00920 -0.00919 -2.21706 D145 2.03683 0.00007 0.00000 -0.00783 -0.00782 2.02900 D146 2.20502 0.00005 0.00000 -0.00550 -0.00550 2.19952 D147 -0.00020 -0.00002 0.00000 -0.00654 -0.00655 -0.00675 D148 -2.03869 0.00011 0.00000 -0.00518 -0.00518 -2.04387 D149 -2.04176 -0.00002 0.00000 -0.00890 -0.00889 -2.05065 D150 2.03620 -0.00008 0.00000 -0.00994 -0.00993 2.02627 D151 -0.00229 0.00004 0.00000 -0.00857 -0.00857 -0.01085 D152 1.34016 -0.00006 0.00000 0.01282 0.01281 1.35297 D153 0.77272 -0.00004 0.00000 0.01084 0.01085 0.78357 D154 0.39854 0.00010 0.00000 0.01150 0.01152 0.41006 D155 -0.87636 -0.00001 0.00000 0.01002 0.01002 -0.86634 D156 -1.44379 0.00001 0.00000 0.00805 0.00805 -1.43574 D157 -1.81797 0.00014 0.00000 0.00870 0.00872 -1.80925 D158 -2.93604 -0.00003 0.00000 0.01239 0.01238 -2.92366 D159 2.77971 -0.00002 0.00000 0.01041 0.01042 2.79013 D160 2.40552 0.00012 0.00000 0.01106 0.01109 2.41662 D161 -1.17397 0.00011 0.00000 -0.00018 -0.00017 -1.17414 D162 1.03209 0.00010 0.00000 0.00084 0.00085 1.03294 D163 3.04149 0.00007 0.00000 -0.00006 -0.00005 3.04143 D164 -1.28071 0.00003 0.00000 -0.00288 -0.00289 -1.28361 D165 0.92535 0.00002 0.00000 -0.00186 -0.00187 0.92348 D166 2.93474 -0.00002 0.00000 -0.00276 -0.00277 2.93197 D167 0.58409 0.00018 0.00000 0.00127 0.00128 0.58537 D168 2.79015 0.00017 0.00000 0.00230 0.00230 2.79246 D169 -1.48364 0.00014 0.00000 0.00139 0.00140 -1.48224 D170 -2.99558 0.00019 0.00000 0.00114 0.00114 -2.99445 D171 -0.78952 0.00018 0.00000 0.00216 0.00216 -0.78736 D172 1.21987 0.00015 0.00000 0.00126 0.00126 1.22113 D173 1.44411 -0.00006 0.00000 0.00511 0.00510 1.44922 D174 0.87479 0.00007 0.00000 0.00294 0.00293 0.87772 D175 1.81575 -0.00004 0.00000 0.00750 0.00750 1.82325 D176 -0.77146 -0.00002 0.00000 0.00403 0.00403 -0.76742 D177 -1.34077 0.00011 0.00000 0.00186 0.00186 -1.33891 D178 -0.39982 0.00000 0.00000 0.00642 0.00643 -0.39339 D179 -2.77625 -0.00010 0.00000 0.00411 0.00411 -2.77213 D180 2.93762 0.00003 0.00000 0.00195 0.00194 2.93956 D181 -2.40461 -0.00007 0.00000 0.00651 0.00651 -2.39810 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.041102 0.001800 NO RMS Displacement 0.006429 0.001200 NO Predicted change in Energy=-1.926953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388527 -0.679236 -1.147093 2 6 0 0.370352 0.696298 -1.137786 3 6 0 1.427511 1.156873 -0.203526 4 8 0 1.963934 0.015021 0.392789 5 6 0 1.442494 -1.130568 -0.210360 6 8 0 1.807958 2.251909 0.068570 7 8 0 1.832274 -2.222779 0.062140 8 1 0 0.095846 -1.311903 -1.950994 9 1 0 0.077696 1.325691 -1.944412 10 6 0 -2.308680 0.673427 -0.656187 11 6 0 -1.376157 -1.377879 0.125448 12 6 0 -0.941971 -0.779675 1.451700 13 6 0 -1.378364 1.348869 0.095107 14 6 0 -0.951178 0.778029 1.437892 15 6 0 -2.303935 -0.721782 -0.642814 16 1 0 -2.876212 1.189712 -1.406439 17 1 0 -1.239730 -2.437939 0.020026 18 1 0 0.011301 -1.171248 1.772372 19 1 0 -1.667309 -1.119193 2.183890 20 1 0 -1.267873 2.411289 -0.015503 21 1 0 -0.004475 1.184234 1.758010 22 1 0 -1.687373 1.125081 2.155005 23 1 0 -2.865395 -1.255817 -1.385197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375686 0.000000 3 C 2.311083 1.484101 0.000000 4 O 2.309792 2.312207 1.395410 0.000000 5 C 1.480545 2.312368 2.287500 1.395730 0.000000 6 O 3.476239 2.437608 1.190748 2.265638 3.413578 7 O 2.434990 3.478225 3.414156 2.265923 1.191264 8 H 1.064042 2.183925 3.304819 3.277773 2.208200 9 H 2.179923 1.064156 2.209340 3.276928 3.301941 10 C 3.057059 2.722072 3.794437 4.448493 4.186223 11 C 2.285076 2.991365 3.793909 3.628754 2.849337 12 C 2.921307 3.256705 3.479143 3.193293 2.927668 13 C 2.962798 2.236936 2.828247 3.610918 3.768044 14 C 3.255853 2.896073 2.914779 3.189405 3.476944 15 C 2.739609 3.067208 4.200716 4.453096 3.793396 16 H 3.770775 3.294815 4.468792 5.295671 5.046337 17 H 2.665788 3.708954 4.481833 4.052089 2.992762 18 H 2.984568 3.476444 3.366003 2.668944 2.445648 19 H 3.938968 4.299023 4.523068 4.204808 3.924721 20 H 3.684495 2.623832 2.978927 4.043932 4.464169 21 H 3.473700 2.960441 2.428777 2.665619 3.365487 22 H 4.297531 3.906477 3.907197 4.203533 4.525370 23 H 3.313178 3.787086 5.064234 5.300819 4.466972 6 7 8 9 10 6 O 0.000000 7 O 4.474759 0.000000 8 H 4.439676 2.810265 0.000000 9 H 2.811367 4.438066 2.637664 0.000000 10 C 4.468064 5.104068 3.376360 2.789223 0.000000 11 C 4.828787 3.318417 2.546126 3.702337 2.385039 12 C 4.320377 3.421968 3.597035 4.123817 2.902169 13 C 3.311924 4.802703 3.665996 2.506050 1.373373 14 C 3.414703 4.318003 4.116871 3.577498 2.497783 15 C 5.124117 4.456251 2.796163 3.399775 1.395281 16 H 5.024476 5.997638 3.922722 3.005574 1.073089 17 H 5.593339 3.079818 2.633751 4.445171 3.358648 18 H 4.224799 2.710452 3.726981 4.478124 3.831845 19 H 5.283596 4.238727 4.499235 5.105426 3.419193 20 H 3.081105 5.575978 4.412257 2.590322 2.124599 21 H 2.697972 4.225796 4.471853 3.706035 3.376186 22 H 4.223777 5.289250 5.096861 4.467766 2.914244 23 H 6.021446 5.009780 3.015331 3.954578 2.136204 11 12 13 14 15 11 C 0.000000 12 C 1.518325 0.000000 13 C 2.726917 2.561539 0.000000 14 C 2.559503 1.557793 1.520334 0.000000 15 C 1.371663 2.499057 2.385121 2.899780 0.000000 16 H 3.345051 3.973503 2.126856 3.459111 2.136454 17 H 1.073990 2.210925 3.790088 3.526480 2.125343 18 H 2.163352 1.079299 3.330972 2.199529 3.375715 19 H 2.094963 1.085122 3.246203 2.160743 2.924633 20 H 3.793335 3.527201 1.073862 2.209115 3.359029 21 H 3.333345 2.197649 2.163313 1.078760 3.832019 22 H 3.237401 2.162951 2.094934 1.084748 3.408642 23 H 2.124801 3.460384 3.344689 3.971220 1.073109 16 17 18 19 20 16 H 0.000000 17 H 4.227615 0.000000 18 H 4.900683 2.498059 0.000000 19 H 4.436547 2.569868 1.729100 0.000000 20 H 2.452285 4.849440 4.203255 4.178658 0.000000 21 H 4.273246 4.203163 2.355578 2.872658 2.499438 22 H 3.755182 4.177754 2.881845 2.244549 2.557619 23 H 2.445645 2.452520 4.272326 3.767288 4.227978 21 22 23 21 H 0.000000 22 H 1.730101 0.000000 23 H 4.900863 4.425996 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 0.385037 -0.684661 -1.147437 2 6 0 0.389947 0.690967 -1.135812 3 6 0 1.451460 1.132143 -0.197137 4 8 0 1.966554 -0.019562 0.399037 5 6 0 1.428025 -1.155212 -0.207879 6 8 0 1.849311 2.220172 0.078157 7 8 0 1.798453 -2.254276 0.064066 8 1 0 0.084548 -1.310972 -1.953431 9 1 0 0.110699 1.326539 -1.942346 10 6 0 -2.290741 0.712327 -0.663442 11 6 0 -1.395527 -1.355669 0.117834 12 6 0 -0.955939 -0.767068 1.446601 13 6 0 -1.351809 1.370777 0.092205 14 6 0 -0.938921 0.790592 1.435457 15 6 0 -2.309488 -0.682785 -0.652467 16 1 0 -2.846919 1.239334 -1.414740 17 1 0 -1.276569 -2.417695 0.011046 18 1 0 -0.010496 -1.175146 1.769861 19 1 0 -1.689406 -1.095570 2.175710 20 1 0 -1.223099 2.431374 -0.016186 21 1 0 0.013362 1.180289 1.759522 22 1 0 -1.671655 1.148769 2.150641 23 1 0 -2.877272 -1.206063 -1.397695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026000 0.8977525 0.6852046 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6948758926 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074925. SCF Done: E(RHF) = -605.603442580 A.U. after 13 cycles Convg = 0.5500D-08 -V/T = 2.0020 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 -0.000376977 -0.000411007 0.001745614 2 6 0.000238355 -0.000590950 0.000019689 3 6 0.000245374 -0.000359572 0.000234283 4 8 -0.001024169 0.000615233 -0.000602096 5 6 -0.000081551 -0.000644428 -0.000204539 6 8 -0.000330635 0.000693979 0.000108926 7 8 0.000010691 -0.000393218 0.000216128 8 1 -0.001145714 0.000150074 0.000813457 9 1 -0.000707450 0.000145171 0.000590130 10 6 0.000313683 0.000668122 0.000846366 11 6 0.001970905 0.001183926 -0.002096824 12 6 -0.000476910 -0.000249244 0.000747355 13 6 -0.000190511 -0.000677655 -0.000310991 14 6 -0.000182515 0.000391748 -0.000146464 15 6 0.000271057 -0.000567053 0.000329436 16 1 0.000390528 0.000345378 -0.000035573 17 1 -0.000159453 0.000136821 -0.000230931 18 1 0.000250726 0.000040238 -0.000883937 19 1 -0.000056527 -0.000227213 -0.000194406 20 1 0.000386539 0.000059577 -0.000651280 21 1 0.000264725 0.000155920 -0.000292705 22 1 -0.000006517 -0.000116027 0.000037248 23 1 0.000396346 -0.000349818 -0.000038886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096824 RMS 0.000606627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000778125 RMS 0.000154768 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02366 0.00757 0.01352 0.01415 0.01535 Eigenvalues --- 0.01926 0.02004 0.02141 0.02542 0.02692 Eigenvalues --- 0.02787 0.02959 0.02995 0.03133 0.03207 Eigenvalues --- 0.03392 0.03487 0.03548 0.03781 0.04019 Eigenvalues --- 0.04193 0.04225 0.04541 0.04957 0.05267 Eigenvalues --- 0.05578 0.06266 0.06478 0.07231 0.07367 Eigenvalues --- 0.07659 0.07970 0.08758 0.09383 0.10165 Eigenvalues --- 0.11180 0.12014 0.13212 0.14715 0.16521 Eigenvalues --- 0.17398 0.18960 0.20583 0.21996 0.25510 Eigenvalues --- 0.26630 0.28586 0.29048 0.29439 0.30343 Eigenvalues --- 0.31709 0.32243 0.33445 0.34264 0.35439 Eigenvalues --- 0.35463 0.36873 0.36874 0.37070 0.38497 Eigenvalues --- 0.46529 0.90455 0.91466 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R24 R6 1 -0.41041 -0.26867 -0.26835 -0.22586 -0.16760 R9 D2 R19 D6 D106 1 -0.15181 -0.13849 -0.13740 0.12867 -0.12558 RFO step: Lambda0=4.261282298D-06 Lambda=-1.52498133D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00353339 RMS(Int)= 0.00001658 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59967 -0.00002 0.00000 -0.00032 -0.00032 2.59935 R2 2.79783 -0.00040 0.00000 -0.00100 -0.00100 2.79683 R3 2.01075 -0.00005 0.00000 -0.00120 -0.00119 2.00956 R4 4.31817 -0.00055 0.00000 -0.01277 -0.01277 4.30540 R5 5.17711 -0.00054 0.00000 -0.01237 -0.01237 5.16474 R6 5.03761 -0.00043 0.00000 -0.00812 -0.00812 5.02948 R7 2.80454 -0.00026 0.00000 -0.00220 -0.00220 2.80234 R8 2.01096 -0.00005 0.00000 -0.00081 -0.00080 2.01016 R9 5.14397 -0.00045 0.00000 -0.00868 -0.00868 5.13529 R10 4.22720 -0.00011 0.00000 -0.00027 -0.00028 4.22692 R11 4.95832 -0.00021 0.00000 -0.00879 -0.00879 4.94953 R12 2.63694 -0.00033 0.00000 -0.00116 -0.00117 2.63577 R13 2.25019 0.00049 0.00000 0.00063 0.00063 2.25081 R14 4.58972 -0.00018 0.00000 -0.01173 -0.01173 4.57799 R15 2.63755 0.00020 0.00000 0.00140 0.00140 2.63895 R16 5.04357 -0.00010 0.00000 -0.00860 -0.00860 5.03497 R17 5.03729 -0.00011 0.00000 -0.01145 -0.01144 5.02585 R18 2.25116 0.00028 0.00000 0.00007 0.00007 2.25123 R19 5.38447 -0.00040 0.00000 -0.00859 -0.00859 5.37588 R20 4.62161 -0.00021 0.00000 -0.01358 -0.01358 4.60802 R21 5.09843 -0.00003 0.00000 -0.01983 -0.01983 5.07860 R22 5.12201 0.00000 0.00000 -0.01223 -0.01222 5.10979 R23 4.81148 -0.00078 0.00000 -0.03455 -0.03456 4.77692 R24 4.73575 -0.00033 0.00000 -0.01905 -0.01905 4.71670 R25 2.59530 -0.00069 0.00000 -0.00265 -0.00264 2.59266 R26 2.63670 0.00048 0.00000 0.00109 0.00110 2.63780 R27 2.02784 -0.00002 0.00000 -0.00005 -0.00005 2.02779 R28 2.86922 -0.00019 0.00000 -0.00085 -0.00086 2.86836 R29 2.59207 -0.00064 0.00000 -0.00166 -0.00166 2.59040 R30 2.02955 0.00004 0.00000 -0.00032 -0.00032 2.02923 R31 2.94380 0.00024 0.00000 0.00098 0.00098 2.94478 R32 2.03958 -0.00007 0.00000 0.00020 0.00020 2.03978 R33 2.05058 -0.00002 0.00000 -0.00001 -0.00001 2.05057 R34 2.87302 -0.00033 0.00000 -0.00138 -0.00138 2.87164 R35 2.02931 0.00016 0.00000 0.00035 0.00035 2.02966 R36 2.03856 -0.00003 0.00000 0.00030 0.00030 2.03886 R37 2.04988 -0.00001 0.00000 0.00004 0.00004 2.04992 R38 2.02788 -0.00001 0.00000 -0.00004 -0.00004 2.02784 A1 1.88592 0.00008 0.00000 0.00056 0.00056 1.88647 A2 2.20931 -0.00014 0.00000 0.00110 0.00105 2.21036 A3 1.86684 0.00002 0.00000 0.00105 0.00104 1.86788 A4 1.57210 0.00004 0.00000 0.00009 0.00009 1.57218 A5 2.27658 0.00006 0.00000 0.00154 0.00153 2.27811 A6 2.08583 0.00008 0.00000 0.00388 0.00386 2.08969 A7 2.18760 0.00006 0.00000 0.00238 0.00238 2.18998 A8 1.52748 0.00008 0.00000 0.00072 0.00072 1.52820 A9 1.42983 -0.00017 0.00000 -0.01267 -0.01265 1.41718 A10 1.33923 -0.00011 0.00000 -0.01107 -0.01106 1.32817 A11 0.80776 -0.00004 0.00000 0.00134 0.00134 0.80910 A12 1.88090 0.00011 0.00000 0.00160 0.00160 1.88249 A13 2.20172 0.00005 0.00000 0.00473 0.00470 2.20642 A14 1.57659 0.00005 0.00000 0.00022 0.00022 1.57682 A15 1.88152 -0.00002 0.00000 0.00008 0.00008 1.88160 A16 2.29788 0.00004 0.00000 0.00129 0.00129 2.29916 A17 2.08233 -0.00008 0.00000 0.00016 0.00010 2.08243 A18 2.20470 -0.00011 0.00000 -0.00120 -0.00120 2.20349 A19 1.69045 -0.00003 0.00000 -0.00201 -0.00202 1.68843 A20 1.54344 -0.00006 0.00000 -0.00286 -0.00286 1.54058 A21 1.43883 -0.00009 0.00000 -0.00940 -0.00938 1.42944 A22 1.33453 -0.00017 0.00000 -0.01054 -0.01052 1.32401 A23 0.81664 -0.00007 0.00000 0.00130 0.00130 0.81794 A24 1.86387 -0.00020 0.00000 -0.00210 -0.00210 1.86177 A25 2.28741 -0.00030 0.00000 -0.00164 -0.00164 2.28576 A26 1.66285 0.00000 0.00000 0.00198 0.00198 1.66483 A27 2.13181 0.00050 0.00000 0.00368 0.00367 2.13548 A28 1.92128 0.00027 0.00000 0.00278 0.00278 1.92406 A29 1.87901 0.00012 0.00000 0.00177 0.00177 1.88078 A30 1.88122 0.00017 0.00000 0.00233 0.00233 1.88355 A31 0.91469 0.00014 0.00000 0.00362 0.00363 0.91832 A32 1.86414 -0.00027 0.00000 -0.00279 -0.00279 1.86136 A33 2.28782 0.00006 0.00000 0.00067 0.00067 2.28849 A34 1.67239 -0.00013 0.00000 -0.00099 -0.00099 1.67140 A35 2.13110 0.00020 0.00000 0.00212 0.00212 2.13322 A36 1.97130 -0.00018 0.00000 -0.00152 -0.00153 1.96978 A37 1.78968 0.00006 0.00000 0.00171 0.00171 1.79138 A38 0.82863 -0.00004 0.00000 0.00054 0.00053 0.82916 A39 1.57755 -0.00009 0.00000 -0.00161 -0.00161 1.57594 A40 1.97444 -0.00016 0.00000 -0.00758 -0.00759 1.96685 A41 2.07629 0.00002 0.00000 0.00076 0.00076 2.07705 A42 2.09914 -0.00013 0.00000 -0.00162 -0.00162 2.09752 A43 2.08242 0.00008 0.00000 -0.00091 -0.00094 2.08148 A44 1.71646 0.00006 0.00000 -0.00004 -0.00003 1.71642 A45 0.83622 0.00003 0.00000 0.00371 0.00370 0.83993 A46 1.35499 0.00012 0.00000 -0.00048 -0.00048 1.35451 A47 2.16709 0.00010 0.00000 0.00055 0.00055 2.16764 A48 1.51921 0.00000 0.00000 0.00124 0.00124 1.52046 A49 2.13747 0.00013 0.00000 0.00328 0.00328 2.14075 A50 1.49259 0.00005 0.00000 -0.00239 -0.00239 1.49020 A51 1.44253 0.00004 0.00000 0.00107 0.00108 1.44361 A52 2.08772 -0.00005 0.00000 0.00073 0.00073 2.08845 A53 2.02450 -0.00002 0.00000 -0.00139 -0.00139 2.02311 A54 2.09793 -0.00002 0.00000 -0.00011 -0.00011 2.09782 A55 1.96550 -0.00001 0.00000 0.00004 0.00004 1.96554 A56 1.94890 -0.00016 0.00000 -0.00376 -0.00376 1.94514 A57 1.84936 -0.00001 0.00000 -0.00103 -0.00104 1.84832 A58 1.95049 0.00007 0.00000 0.00288 0.00288 1.95337 A59 1.89114 0.00005 0.00000 0.00216 0.00216 1.89330 A60 1.85084 0.00007 0.00000 -0.00031 -0.00032 1.85051 A61 1.72905 0.00003 0.00000 -0.00236 -0.00236 1.72669 A62 1.51459 -0.00001 0.00000 -0.00377 -0.00376 1.51083 A63 2.15564 0.00005 0.00000 -0.00056 -0.00057 2.15507 A64 1.43593 -0.00014 0.00000 -0.00606 -0.00605 1.42988 A65 2.08155 0.00004 0.00000 0.00158 0.00157 2.08312 A66 2.09431 -0.00007 0.00000 0.00106 0.00103 2.09534 A67 2.01920 0.00006 0.00000 0.00209 0.00207 2.02127 A68 1.96594 -0.00009 0.00000 0.00000 0.00001 1.96594 A69 1.94842 0.00011 0.00000 0.00048 0.00047 1.94889 A70 1.89449 0.00000 0.00000 -0.00079 -0.00078 1.89371 A71 1.94689 -0.00007 0.00000 -0.00023 -0.00023 1.94667 A72 1.84737 0.00008 0.00000 0.00044 0.00044 1.84781 A73 1.85350 -0.00002 0.00000 0.00006 0.00006 1.85356 A74 1.55684 -0.00001 0.00000 0.00133 0.00133 1.55817 A75 1.97642 -0.00011 0.00000 -0.00691 -0.00692 1.96950 A76 2.07826 -0.00004 0.00000 -0.00023 -0.00023 2.07804 A77 2.08199 0.00015 0.00000 0.00026 0.00025 2.08224 A78 2.09825 -0.00013 0.00000 -0.00152 -0.00153 2.09671 A79 0.86946 0.00015 0.00000 0.00274 0.00274 0.87220 A80 1.90853 -0.00007 0.00000 -0.00143 -0.00144 1.90709 A81 1.84415 0.00009 0.00000 0.00220 0.00220 1.84634 A82 2.14917 0.00015 0.00000 0.00428 0.00428 2.15346 A83 1.84784 0.00000 0.00000 0.00028 0.00028 1.84812 A84 0.87213 0.00017 0.00000 0.00373 0.00373 0.87586 A85 1.90805 -0.00011 0.00000 -0.00005 -0.00005 1.90800 A86 2.15644 -0.00004 0.00000 0.00016 0.00015 2.15659 D1 0.01175 -0.00013 0.00000 -0.00253 -0.00253 0.00922 D2 2.63912 0.00001 0.00000 0.01032 0.01033 2.64945 D3 -2.23267 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-0.00148 -2.68590 D95 -1.80297 -0.00003 0.00000 0.00099 0.00098 -1.80200 D96 1.69101 -0.00001 0.00000 -0.00016 -0.00016 1.69085 D97 -2.54036 0.00001 0.00000 0.00047 0.00047 -2.53989 D98 -0.35848 0.00003 0.00000 0.00154 0.00154 -0.35694 D99 3.12797 0.00000 0.00000 0.00248 0.00247 3.13044 D100 0.33877 0.00001 0.00000 0.00133 0.00133 0.34010 D101 2.39059 0.00004 0.00000 0.00197 0.00197 2.39256 D102 -1.71072 0.00005 0.00000 0.00304 0.00304 -1.70768 D103 -0.08173 -0.00003 0.00000 -0.00374 -0.00375 -0.08548 D104 -0.49414 -0.00003 0.00000 -0.00210 -0.00210 -0.49624 D105 1.59802 -0.00005 0.00000 0.00098 0.00097 1.59899 D106 -0.61916 -0.00012 0.00000 0.00358 0.00358 -0.61558 D107 2.97972 -0.00021 0.00000 -0.00853 -0.00853 2.97119 D108 -1.30207 0.00010 0.00000 0.00940 0.00939 -1.29268 D109 2.76394 0.00003 0.00000 0.01200 0.01200 2.77594 D110 0.07963 -0.00006 0.00000 -0.00011 -0.00011 0.07952 D111 -0.00721 0.00004 0.00000 0.00100 0.00100 -0.00621 D112 0.86654 -0.00001 0.00000 0.00105 0.00105 0.86758 D113 -2.03879 0.00014 0.00000 0.00824 0.00824 -2.03054 D114 -0.86731 0.00000 0.00000 -0.00083 -0.00083 -0.86813 D115 0.00644 -0.00005 0.00000 -0.00078 -0.00078 0.00566 D116 -2.89888 0.00010 0.00000 0.00641 0.00642 -2.89246 D117 2.03513 -0.00018 0.00000 -0.00926 -0.00926 2.02586 D118 2.90887 -0.00023 0.00000 -0.00922 -0.00922 2.89965 D119 0.00355 -0.00008 0.00000 -0.00202 -0.00202 0.00153 D120 1.16337 0.00003 0.00000 0.00053 0.00054 1.16391 D121 -1.04779 0.00007 0.00000 -0.00032 -0.00031 -1.04811 D122 -3.05526 0.00008 0.00000 0.00253 0.00253 -3.05273 D123 1.57119 0.00002 0.00000 0.00104 0.00104 1.57223 D124 -0.63997 0.00006 0.00000 0.00019 0.00019 -0.63978 D125 -2.64744 0.00007 0.00000 0.00303 0.00304 -2.64441 D126 1.26273 -0.00003 0.00000 0.00031 0.00030 1.26303 D127 -0.94843 0.00001 0.00000 -0.00055 -0.00055 -0.94898 D128 -2.95590 0.00002 0.00000 0.00230 0.00229 -2.95361 D129 -0.56613 -0.00015 0.00000 0.00059 0.00059 -0.56553 D130 -2.77729 -0.00011 0.00000 -0.00026 -0.00026 -2.77754 D131 1.49843 -0.00010 0.00000 0.00259 0.00259 1.50102 D132 2.97560 0.00009 0.00000 0.00264 0.00264 2.97824 D133 0.76443 0.00013 0.00000 0.00179 0.00179 0.76623 D134 -1.24303 0.00014 0.00000 0.00464 0.00464 -1.23840 D135 -1.05375 -0.00003 0.00000 -0.00170 -0.00170 -1.05545 D136 1.84932 -0.00014 0.00000 -0.00871 -0.00871 1.84062 D137 -1.57792 -0.00002 0.00000 -0.00407 -0.00406 -1.58198 D138 1.32516 -0.00013 0.00000 -0.01108 -0.01107 1.31408 D139 0.60531 0.00015 0.00000 -0.00147 -0.00147 0.60383 D140 -2.77481 0.00004 0.00000 -0.00849 -0.00848 -2.78329 D141 -2.95340 -0.00010 0.00000 -0.00389 -0.00389 -2.95729 D142 -0.05033 -0.00021 0.00000 -0.01091 -0.01090 -0.06123 D143 -0.01079 0.00005 0.00000 0.00209 0.00209 -0.00870 D144 -2.21706 0.00013 0.00000 0.00200 0.00200 -2.21506 D145 2.02900 0.00009 0.00000 0.00214 0.00214 2.03114 D146 2.19952 -0.00012 0.00000 -0.00061 -0.00061 2.19890 D147 -0.00675 -0.00003 0.00000 -0.00069 -0.00070 -0.00745 D148 -2.04387 -0.00008 0.00000 -0.00056 -0.00056 -2.04444 D149 -2.05065 0.00004 0.00000 0.00197 0.00197 -2.04868 D150 2.02627 0.00012 0.00000 0.00188 0.00189 2.02815 D151 -0.01085 0.00008 0.00000 0.00202 0.00202 -0.00884 D152 1.35297 0.00003 0.00000 0.00362 0.00361 1.35658 D153 0.78357 -0.00005 0.00000 0.00160 0.00160 0.78517 D154 0.41006 -0.00011 0.00000 0.00131 0.00131 0.41137 D155 -0.86634 0.00011 0.00000 0.00428 0.00428 -0.86206 D156 -1.43574 0.00003 0.00000 0.00225 0.00226 -1.43347 D157 -1.80925 -0.00003 0.00000 0.00197 0.00198 -1.80727 D158 -2.92366 -0.00003 0.00000 0.00033 0.00033 -2.92334 D159 2.79013 -0.00012 0.00000 -0.00170 -0.00169 2.78844 D160 2.41662 -0.00017 0.00000 -0.00198 -0.00198 2.41464 D161 -1.17414 0.00003 0.00000 0.00057 0.00057 -1.17357 D162 1.03294 0.00004 0.00000 0.00103 0.00103 1.03397 D163 3.04143 0.00003 0.00000 0.00124 0.00124 3.04268 D164 -1.28361 0.00001 0.00000 0.00023 0.00023 -1.28338 D165 0.92348 0.00002 0.00000 0.00069 0.00069 0.92417 D166 2.93197 0.00001 0.00000 0.00090 0.00090 2.93287 D167 0.58537 0.00008 0.00000 -0.00426 -0.00426 0.58111 D168 2.79246 0.00009 0.00000 -0.00380 -0.00381 2.78865 D169 -1.48224 0.00008 0.00000 -0.00359 -0.00359 -1.48583 D170 -2.99445 0.00013 0.00000 0.00708 0.00709 -2.98735 D171 -0.78736 0.00014 0.00000 0.00755 0.00755 -0.77981 D172 1.22113 0.00013 0.00000 0.00776 0.00776 1.22889 D173 1.44922 -0.00014 0.00000 -0.00081 -0.00081 1.44840 D174 0.87772 -0.00008 0.00000 -0.00202 -0.00203 0.87570 D175 1.82325 0.00006 0.00000 0.00242 0.00242 1.82567 D176 -0.76742 -0.00004 0.00000 -0.00101 -0.00102 -0.76844 D177 -1.33891 0.00002 0.00000 -0.00223 -0.00223 -1.34114 D178 -0.39339 0.00016 0.00000 0.00221 0.00222 -0.39117 D179 -2.77213 -0.00009 0.00000 -0.00146 -0.00146 -2.77360 D180 2.93956 -0.00003 0.00000 -0.00267 -0.00268 2.93688 D181 -2.39810 0.00012 0.00000 0.00177 0.00177 -2.39633 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.027185 0.001800 NO RMS Displacement 0.003534 0.001200 NO Predicted change in Energy=-7.485922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385899 -0.680794 -1.144108 2 6 0 0.368571 0.694595 -1.136661 3 6 0 1.423765 1.157655 -0.203257 4 8 0 1.960228 0.016182 0.392295 5 6 0 1.440556 -1.132099 -0.208974 6 8 0 1.797880 2.254931 0.070045 7 8 0 1.831220 -2.224065 0.063399 8 1 0 0.081461 -1.315064 -1.941523 9 1 0 0.067711 1.326712 -1.937557 10 6 0 -2.306015 0.674664 -0.656160 11 6 0 -1.374026 -1.376843 0.124321 12 6 0 -0.939708 -0.779448 1.450373 13 6 0 -1.378753 1.350035 0.096419 14 6 0 -0.948801 0.778783 1.437321 15 6 0 -2.300719 -0.721136 -0.644011 16 1 0 -2.866282 1.190466 -1.412140 17 1 0 -1.239479 -2.437154 0.020736 18 1 0 0.013455 -1.174198 1.767816 19 1 0 -1.664322 -1.121489 2.182097 20 1 0 -1.262852 2.411615 -0.018447 21 1 0 -0.001408 1.185279 1.755557 22 1 0 -1.683509 1.124765 2.156505 23 1 0 -2.855632 -1.254979 -1.391408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375518 0.000000 3 C 2.311332 1.482937 0.000000 4 O 2.307557 2.308966 1.394789 0.000000 5 C 1.480018 2.312264 2.289823 1.396472 0.000000 6 O 3.476540 2.435921 1.191080 2.267642 3.417237 7 O 2.434895 3.478227 3.416600 2.267934 1.191300 8 H 1.063415 2.183795 3.307217 3.278519 2.209602 9 H 2.181945 1.063731 2.207999 3.275260 3.304309 10 C 3.053156 2.717478 3.788094 4.442261 4.183439 11 C 2.278318 2.986231 3.789277 3.623476 2.844794 12 C 2.915184 3.252252 3.474602 3.187818 2.922918 13 C 2.962629 2.236790 2.825052 3.607700 3.768654 14 C 3.252009 2.892739 2.909314 3.183723 3.474303 15 C 2.733065 3.061390 4.194746 4.446711 3.788837 16 H 3.761666 3.284212 4.457238 5.284896 5.038925 17 H 2.661488 3.705839 4.479474 4.049079 2.989736 18 H 2.976821 3.471957 3.363278 2.664393 2.438460 19 H 3.932081 4.294761 4.518926 4.199411 3.918877 20 H 3.680827 2.619180 2.970603 4.036714 4.461236 21 H 3.469912 2.956786 2.422567 2.659565 3.362868 22 H 4.293779 3.903976 3.901886 4.197406 4.522025 23 H 3.301268 3.776403 5.054279 5.290553 4.457631 6 7 8 9 10 6 O 0.000000 7 O 4.479125 0.000000 8 H 4.442675 2.812055 0.000000 9 H 2.808120 4.440925 2.641815 0.000000 10 C 4.457192 5.102657 3.363215 2.775197 0.000000 11 C 4.822210 3.315886 2.527838 3.693123 2.384625 12 C 4.313600 3.418868 3.582544 4.114471 2.901502 13 C 3.303108 4.804082 3.658986 2.495969 1.371975 14 C 3.404807 4.316628 4.106363 3.566977 2.497104 15 C 5.115209 4.453330 2.776881 3.387684 1.395863 16 H 5.008429 5.991892 3.904755 2.983779 1.073060 17 H 5.589601 3.078380 2.618097 4.439634 3.358436 18 H 4.222028 2.703984 3.712636 4.470715 3.830651 19 H 5.277103 4.233600 4.482128 5.095604 3.419596 20 H 3.066017 5.574004 4.403809 2.574956 2.124115 21 H 2.687479 4.224400 4.463964 3.696467 3.374658 22 H 4.213153 5.286689 5.085442 4.457455 2.915680 23 H 6.009200 5.002217 2.988770 3.938190 2.136865 11 12 13 14 15 11 C 0.000000 12 C 1.517870 0.000000 13 C 2.727025 2.561376 0.000000 14 C 2.559592 1.558312 1.519607 0.000000 15 C 1.370783 2.498439 2.384955 2.899894 0.000000 16 H 3.343444 3.973189 2.124608 3.459139 2.136377 17 H 1.073821 2.209460 3.790504 3.526110 2.124344 18 H 2.160381 1.079406 3.332201 2.202112 3.373067 19 H 2.093782 1.085117 3.246542 2.162798 2.924410 20 H 3.792777 3.527710 1.074048 2.209984 3.358962 21 H 3.333089 2.198566 2.162628 1.078919 3.831341 22 H 3.237839 2.162843 2.094654 1.084770 3.410453 23 H 2.123074 3.460147 3.343786 3.971637 1.073089 16 17 18 19 20 16 H 0.000000 17 H 4.226020 0.000000 18 H 4.898637 2.493430 0.000000 19 H 4.439413 2.565725 1.728972 0.000000 20 H 2.450423 4.848984 4.204492 4.181674 0.000000 21 H 4.271046 4.202909 2.359555 2.875482 2.498446 22 H 3.760120 4.176833 2.883747 2.246482 2.561904 23 H 2.445557 2.450232 4.268359 3.769215 4.226806 21 22 23 21 H 0.000000 22 H 1.730285 0.000000 23 H 4.899474 4.429983 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 0.383644 -0.685938 -1.145002 2 6 0 0.385935 0.689546 -1.135771 3 6 0 1.445589 1.136285 -0.199469 4 8 0 1.964400 -0.013501 0.395732 5 6 0 1.429704 -1.153466 -0.208184 6 8 0 1.834731 2.227753 0.076097 7 8 0 1.804144 -2.251250 0.063588 8 1 0 0.071927 -1.314765 -1.943915 9 1 0 0.095881 1.326931 -1.936479 10 6 0 -2.289706 0.707184 -0.661094 11 6 0 -1.388806 -1.358430 0.118685 12 6 0 -0.948904 -0.769013 1.446466 13 6 0 -1.354545 1.368272 0.094387 14 6 0 -0.935724 0.789205 1.435460 15 6 0 -2.304363 -0.688564 -0.650784 16 1 0 -2.840899 1.231911 -1.417603 17 1 0 -1.269184 -2.420418 0.013988 18 1 0 -0.002170 -1.177742 1.765452 19 1 0 -1.679925 -1.101620 2.176165 20 1 0 -1.223251 2.428237 -0.018821 21 1 0 0.016677 1.181720 1.756286 22 1 0 -1.666989 1.144711 2.153508 23 1 0 -2.865205 -1.213462 -1.400088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020166 0.9009018 0.6864315 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2277338817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074925. SCF Done: E(RHF) = -605.603534115 A.U. after 12 cycles Convg = 0.5299D-08 -V/T = 2.0019 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 -0.000972484 0.000069101 0.001266440 2 6 0.000070128 -0.000610985 -0.000312726 3 6 -0.000356082 -0.000507647 -0.000071914 4 8 0.000332779 0.000172952 0.000328175 5 6 -0.000081732 0.000186327 -0.000610858 6 8 0.000120963 -0.000099708 0.000230373 7 8 0.000065598 0.000171845 0.000397675 8 1 -0.000312463 0.000053937 0.000175230 9 1 -0.000362733 -0.000160902 -0.000008405 10 6 -0.000170495 0.000177010 -0.000071032 11 6 0.001429744 0.001033770 -0.001287051 12 6 -0.000442422 -0.000556163 0.000663123 13 6 0.000484808 -0.000445164 0.000043803 14 6 -0.000267139 0.000140543 0.000510694 15 6 -0.000005829 -0.000231531 0.000029341 16 1 0.000023864 0.000334819 0.000115631 17 1 0.000052551 0.000004504 -0.000450376 18 1 0.000200182 0.000497510 -0.000515141 19 1 -0.000059999 0.000111627 -0.000037077 20 1 0.000142501 -0.000070442 -0.000335866 21 1 0.000059531 0.000060181 -0.000238601 22 1 0.000019060 -0.000100374 0.000083826 23 1 0.000029669 -0.000231210 0.000094736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429744 RMS 0.000424734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000610969 RMS 0.000100535 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02339 0.00890 0.01124 0.01374 0.01423 Eigenvalues --- 0.01839 0.02001 0.02146 0.02553 0.02694 Eigenvalues --- 0.02760 0.02962 0.02996 0.03134 0.03192 Eigenvalues --- 0.03335 0.03488 0.03562 0.03775 0.04036 Eigenvalues --- 0.04197 0.04235 0.04533 0.04953 0.05257 Eigenvalues --- 0.05576 0.06252 0.06471 0.07225 0.07373 Eigenvalues --- 0.07666 0.07997 0.08753 0.09388 0.10180 Eigenvalues --- 0.11197 0.12016 0.13231 0.14716 0.16512 Eigenvalues --- 0.17410 0.18962 0.20580 0.22018 0.25502 Eigenvalues --- 0.26646 0.28567 0.29067 0.29415 0.30382 Eigenvalues --- 0.31717 0.32286 0.33437 0.34264 0.35439 Eigenvalues --- 0.35463 0.36873 0.36875 0.37042 0.38454 Eigenvalues --- 0.46528 0.90407 0.91453 Eigenvectors required to have negative eigenvalues: R10 R11 R4 R24 R6 1 -0.42053 -0.28548 -0.28034 -0.25726 -0.17202 R9 R23 R19 D2 D106 1 -0.16745 -0.15083 -0.14615 -0.12704 -0.12218 RFO step: Lambda0=7.402341647D-06 Lambda=-6.55341949D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234677 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59935 -0.00061 0.00000 -0.00317 -0.00317 2.59618 R2 2.79683 0.00011 0.00000 0.00109 0.00109 2.79792 R3 2.00956 0.00004 0.00000 -0.00056 -0.00057 2.00900 R4 4.30540 -0.00042 0.00000 -0.01503 -0.01503 4.29037 R5 5.16474 -0.00021 0.00000 -0.00662 -0.00663 5.15812 R6 5.02948 -0.00034 0.00000 -0.01550 -0.01550 5.01399 R7 2.80234 0.00011 0.00000 -0.00109 -0.00108 2.80126 R8 2.01016 0.00003 0.00000 -0.00037 -0.00036 2.00980 R9 5.13529 -0.00010 0.00000 0.00502 0.00502 5.14031 R10 4.22692 -0.00007 0.00000 0.01547 0.01546 4.24238 R11 4.94953 -0.00013 0.00000 0.00523 0.00522 4.95476 R12 2.63577 -0.00037 0.00000 -0.00147 -0.00147 2.63430 R13 2.25081 0.00010 0.00000 0.00016 0.00016 2.25098 R14 4.57799 0.00001 0.00000 -0.00356 -0.00356 4.57443 R15 2.63895 -0.00013 0.00000 -0.00025 -0.00025 2.63869 R16 5.03497 -0.00011 0.00000 -0.00906 -0.00906 5.02591 R17 5.02585 -0.00005 0.00000 -0.00529 -0.00529 5.02056 R18 2.25123 -0.00003 0.00000 -0.00039 -0.00039 2.25084 R19 5.37588 -0.00011 0.00000 -0.00790 -0.00790 5.36798 R20 4.60802 -0.00005 0.00000 -0.00808 -0.00808 4.59994 R21 5.07860 -0.00011 0.00000 -0.01287 -0.01287 5.06573 R22 5.10979 -0.00005 0.00000 -0.01083 -0.01083 5.09896 R23 4.77692 -0.00040 0.00000 -0.02645 -0.02644 4.75048 R24 4.71670 -0.00005 0.00000 0.00162 0.00162 4.71832 R25 2.59266 -0.00002 0.00000 -0.00145 -0.00144 2.59121 R26 2.63780 0.00016 0.00000 0.00082 0.00083 2.63863 R27 2.02779 0.00007 0.00000 0.00028 0.00028 2.02806 R28 2.86836 0.00018 0.00000 0.00127 0.00126 2.86962 R29 2.59040 -0.00015 0.00000 -0.00046 -0.00046 2.58994 R30 2.02923 0.00015 0.00000 0.00019 0.00019 2.02941 R31 2.94478 -0.00020 0.00000 -0.00035 -0.00035 2.94443 R32 2.03978 -0.00009 0.00000 -0.00002 -0.00002 2.03977 R33 2.05057 -0.00002 0.00000 -0.00016 -0.00016 2.05041 R34 2.87164 0.00005 0.00000 -0.00038 -0.00037 2.87127 R35 2.02966 0.00001 0.00000 -0.00013 -0.00012 2.02954 R36 2.03886 -0.00006 0.00000 0.00020 0.00019 2.03906 R37 2.04992 0.00001 0.00000 0.00014 0.00014 2.05006 R38 2.02784 0.00003 0.00000 0.00013 0.00013 2.02797 A1 1.88647 -0.00007 0.00000 -0.00113 -0.00114 1.88534 A2 2.21036 -0.00007 0.00000 -0.00018 -0.00019 2.21017 A3 1.86788 0.00004 0.00000 0.00210 0.00210 1.86999 A4 1.57218 0.00006 0.00000 0.00132 0.00132 1.57350 A5 2.27811 0.00011 0.00000 0.00355 0.00355 2.28166 A6 2.08969 0.00010 0.00000 0.00320 0.00320 2.09289 A7 2.18998 0.00007 0.00000 0.00235 0.00235 2.19233 A8 1.52820 0.00009 0.00000 0.00193 0.00193 1.53013 A9 1.41718 -0.00007 0.00000 -0.00709 -0.00709 1.41009 A10 1.32817 -0.00005 0.00000 -0.00724 -0.00724 1.32094 A11 0.80910 0.00001 0.00000 0.00138 0.00138 0.81048 A12 1.88249 -0.00003 0.00000 0.00050 0.00050 1.88299 A13 2.20642 -0.00005 0.00000 0.00257 0.00253 2.20895 A14 1.57682 0.00008 0.00000 -0.00050 -0.00051 1.57631 A15 1.88160 0.00003 0.00000 -0.00211 -0.00211 1.87949 A16 2.29916 0.00004 0.00000 -0.00226 -0.00227 2.29689 A17 2.08243 0.00010 0.00000 0.00309 0.00305 2.08547 A18 2.20349 -0.00004 0.00000 -0.00347 -0.00347 2.20002 A19 1.68843 -0.00006 0.00000 -0.00294 -0.00294 1.68549 A20 1.54058 -0.00001 0.00000 -0.00237 -0.00237 1.53821 A21 1.42944 -0.00010 0.00000 -0.00724 -0.00722 1.42222 A22 1.32401 -0.00002 0.00000 -0.00598 -0.00597 1.31804 A23 0.81794 -0.00004 0.00000 -0.00126 -0.00126 0.81668 A24 1.86177 0.00020 0.00000 0.00168 0.00168 1.86345 A25 2.28576 0.00015 0.00000 0.00024 0.00024 2.28600 A26 1.66483 0.00006 0.00000 0.00298 0.00298 1.66781 A27 2.13548 -0.00035 0.00000 -0.00198 -0.00198 2.13350 A28 1.92406 -0.00026 0.00000 -0.00232 -0.00232 1.92174 A29 1.88078 -0.00014 0.00000 -0.00007 -0.00007 1.88070 A30 1.88355 -0.00007 0.00000 0.00106 0.00106 1.88461 A31 0.91832 -0.00008 0.00000 0.00125 0.00124 0.91956 A32 1.86136 0.00016 0.00000 0.00119 0.00118 1.86254 A33 2.28849 0.00009 0.00000 0.00123 0.00123 2.28972 A34 1.67140 -0.00007 0.00000 -0.00109 -0.00109 1.67031 A35 2.13322 -0.00025 0.00000 -0.00248 -0.00248 2.13073 A36 1.96978 0.00008 0.00000 -0.00056 -0.00057 1.96921 A37 1.79138 0.00011 0.00000 0.00140 0.00140 1.79278 A38 0.82916 0.00003 0.00000 0.00127 0.00127 0.83044 A39 1.57594 -0.00013 0.00000 -0.00390 -0.00390 1.57204 A40 1.96685 -0.00001 0.00000 -0.00351 -0.00351 1.96334 A41 2.07705 -0.00014 0.00000 -0.00036 -0.00036 2.07669 A42 2.09752 0.00000 0.00000 -0.00118 -0.00118 2.09635 A43 2.08148 0.00012 0.00000 0.00074 0.00073 2.08221 A44 1.71642 0.00007 0.00000 0.00236 0.00236 1.71879 A45 0.83993 0.00009 0.00000 0.00348 0.00348 0.84341 A46 1.35451 0.00002 0.00000 0.00069 0.00069 1.35520 A47 2.16764 0.00014 0.00000 0.00396 0.00396 2.17159 A48 1.52046 0.00001 0.00000 -0.00044 -0.00044 1.52001 A49 2.14075 0.00012 0.00000 0.00480 0.00480 2.14555 A50 1.49020 0.00004 0.00000 0.00132 0.00131 1.49151 A51 1.44361 -0.00005 0.00000 -0.00237 -0.00237 1.44124 A52 2.08845 0.00005 0.00000 0.00037 0.00036 2.08882 A53 2.02311 0.00000 0.00000 -0.00063 -0.00063 2.02248 A54 2.09782 -0.00012 0.00000 -0.00154 -0.00154 2.09628 A55 1.96554 0.00000 0.00000 -0.00030 -0.00029 1.96524 A56 1.94514 -0.00002 0.00000 -0.00129 -0.00130 1.94385 A57 1.84832 0.00007 0.00000 0.00122 0.00122 1.84955 A58 1.95337 -0.00009 0.00000 -0.00041 -0.00041 1.95296 A59 1.89330 -0.00001 0.00000 -0.00033 -0.00033 1.89297 A60 1.85051 0.00007 0.00000 0.00134 0.00134 1.85185 A61 1.72669 0.00007 0.00000 -0.00282 -0.00282 1.72388 A62 1.51083 -0.00009 0.00000 -0.00444 -0.00443 1.50640 A63 2.15507 0.00009 0.00000 -0.00283 -0.00284 2.15222 A64 1.42988 -0.00006 0.00000 -0.00440 -0.00439 1.42549 A65 2.08312 0.00016 0.00000 0.00304 0.00303 2.08615 A66 2.09534 -0.00022 0.00000 -0.00029 -0.00033 2.09501 A67 2.02127 0.00005 0.00000 0.00219 0.00217 2.02344 A68 1.96594 -0.00013 0.00000 -0.00094 -0.00093 1.96501 A69 1.94889 -0.00001 0.00000 0.00017 0.00016 1.94905 A70 1.89371 0.00006 0.00000 -0.00105 -0.00105 1.89266 A71 1.94667 0.00003 0.00000 0.00010 0.00010 1.94676 A72 1.84781 0.00008 0.00000 0.00190 0.00190 1.84971 A73 1.85356 -0.00001 0.00000 -0.00007 -0.00007 1.85349 A74 1.55817 -0.00002 0.00000 0.00313 0.00313 1.56130 A75 1.96950 0.00000 0.00000 -0.00401 -0.00401 1.96549 A76 2.07804 -0.00009 0.00000 -0.00105 -0.00105 2.07699 A77 2.08224 0.00009 0.00000 0.00056 0.00057 2.08281 A78 2.09671 -0.00002 0.00000 -0.00044 -0.00046 2.09625 A79 0.87220 -0.00008 0.00000 0.00108 0.00108 0.87328 A80 1.90709 0.00012 0.00000 0.00167 0.00167 1.90876 A81 1.84634 0.00006 0.00000 0.00185 0.00185 1.84819 A82 2.15346 0.00010 0.00000 0.00300 0.00299 2.15645 A83 1.84812 -0.00003 0.00000 0.00121 0.00121 1.84933 A84 0.87586 -0.00013 0.00000 0.00094 0.00094 0.87680 A85 1.90800 0.00008 0.00000 0.00167 0.00167 1.90967 A86 2.15659 0.00005 0.00000 0.00189 0.00189 2.15847 D1 0.00922 -0.00008 0.00000 -0.00476 -0.00475 0.00447 D2 2.64945 -0.00001 0.00000 0.00881 0.00882 2.65827 D3 -2.23441 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-0.00122 1.80089 D22 -1.84085 0.00011 0.00000 0.01234 0.01235 -1.82850 D23 -0.44153 0.00005 0.00000 0.00262 0.00262 -0.43890 D24 -0.00386 0.00010 0.00000 0.00275 0.00276 -0.00110 D25 -0.01606 0.00006 0.00000 0.00298 0.00298 -0.01308 D26 0.06560 0.00009 0.00000 0.00456 0.00456 0.07015 D27 -3.09289 0.00003 0.00000 0.00043 0.00043 -3.09247 D28 1.54364 0.00007 0.00000 0.00343 0.00343 1.54707 D29 2.77863 -0.00001 0.00000 0.00826 0.00827 2.78689 D30 -0.37986 -0.00007 0.00000 0.00414 0.00414 -0.37572 D31 -2.02651 -0.00003 0.00000 0.00713 0.00714 -2.01937 D32 -1.74196 0.00002 0.00000 0.00253 0.00254 -1.73942 D33 1.38274 -0.00004 0.00000 -0.00159 -0.00159 1.38114 D34 -0.26391 0.00000 0.00000 0.00141 0.00141 -0.26250 D35 -2.23977 -0.00005 0.00000 0.00022 0.00022 -2.23955 D36 0.88492 -0.00010 0.00000 -0.00390 -0.00391 0.88101 D37 -0.76173 -0.00006 0.00000 -0.00090 -0.00090 -0.76263 D38 -1.09048 -0.00004 0.00000 -0.00210 -0.00210 -1.09258 D39 0.01227 -0.00004 0.00000 -0.00366 -0.00366 0.00861 D40 2.13674 0.00006 0.00000 -0.00249 -0.00250 2.13425 D41 1.97527 -0.00005 0.00000 -0.00338 -0.00338 1.97189 D42 -2.18345 0.00004 0.00000 -0.00221 -0.00221 -2.18566 D43 -2.20671 0.00004 0.00000 -0.00403 -0.00404 -2.21075 D44 -0.08224 0.00013 0.00000 -0.00287 -0.00287 -0.08511 D45 2.69509 0.00005 0.00000 -0.00073 -0.00073 2.69435 D46 -1.46363 0.00014 0.00000 0.00044 0.00043 -1.46319 D47 -0.08091 0.00004 0.00000 0.00323 0.00323 -0.07768 D48 3.08055 0.00001 0.00000 0.00670 0.00671 3.08726 D49 -1.56488 -0.00003 0.00000 0.00295 0.00296 -1.56193 D50 -2.76294 0.00002 0.00000 -0.00910 -0.00911 -2.77205 D51 0.39852 -0.00001 0.00000 -0.00562 -0.00563 0.39289 D52 2.03627 -0.00005 0.00000 -0.00938 -0.00938 2.02689 D53 1.73647 0.00011 0.00000 0.00118 0.00118 1.73765 D54 -1.38525 0.00007 0.00000 0.00465 0.00465 -1.38060 D55 0.25250 0.00004 0.00000 0.00090 0.00090 0.25340 D56 1.85989 0.00004 0.00000 -0.00008 -0.00007 1.85981 D57 -1.26184 0.00001 0.00000 0.00340 0.00340 -1.25843 D58 0.37592 -0.00003 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1.50102 -0.00018 0.00000 -0.00335 -0.00336 1.49766 D132 2.97824 -0.00002 0.00000 0.00146 0.00146 2.97970 D133 0.76623 0.00012 0.00000 0.00330 0.00330 0.76953 D134 -1.23840 0.00001 0.00000 0.00167 0.00167 -1.23673 D135 -1.05545 0.00003 0.00000 -0.00154 -0.00154 -1.05699 D136 1.84062 -0.00003 0.00000 -0.00574 -0.00574 1.83488 D137 -1.58198 0.00000 0.00000 -0.00450 -0.00450 -1.58648 D138 1.31408 -0.00006 0.00000 -0.00870 -0.00870 1.30539 D139 0.60383 0.00018 0.00000 0.00217 0.00217 0.60601 D140 -2.78329 0.00012 0.00000 -0.00203 -0.00202 -2.78531 D141 -2.95729 0.00001 0.00000 -0.00283 -0.00283 -2.96012 D142 -0.06123 -0.00005 0.00000 -0.00703 -0.00702 -0.06825 D143 -0.00870 0.00004 0.00000 0.00442 0.00442 -0.00428 D144 -2.21506 0.00012 0.00000 0.00491 0.00491 -2.21015 D145 2.03114 0.00010 0.00000 0.00554 0.00554 2.03668 D146 2.19890 -0.00006 0.00000 0.00210 0.00210 2.20100 D147 -0.00745 0.00001 0.00000 0.00259 0.00258 -0.00486 D148 -2.04444 0.00000 0.00000 0.00322 0.00322 -2.04122 D149 -2.04868 -0.00003 0.00000 0.00330 0.00330 -2.04538 D150 2.02815 0.00004 0.00000 0.00378 0.00378 2.03193 D151 -0.00884 0.00002 0.00000 0.00442 0.00442 -0.00442 D152 1.35658 -0.00013 0.00000 -0.00204 -0.00203 1.35455 D153 0.78517 -0.00012 0.00000 -0.00342 -0.00342 0.78175 D154 0.41137 -0.00010 0.00000 -0.00413 -0.00413 0.40724 D155 -0.86206 -0.00004 0.00000 -0.00028 -0.00028 -0.86234 D156 -1.43347 -0.00003 0.00000 -0.00166 -0.00166 -1.43513 D157 -1.80727 -0.00001 0.00000 -0.00237 -0.00238 -1.80965 D158 -2.92334 -0.00002 0.00000 -0.00047 -0.00047 -2.92381 D159 2.78844 -0.00001 0.00000 -0.00186 -0.00186 2.78658 D160 2.41464 0.00001 0.00000 -0.00257 -0.00257 2.41207 D161 -1.17357 0.00008 0.00000 0.00089 0.00089 -1.17268 D162 1.03397 -0.00001 0.00000 0.00045 0.00045 1.03442 D163 3.04268 0.00003 0.00000 0.00149 0.00149 3.04416 D164 -1.28338 0.00008 0.00000 0.00181 0.00181 -1.28156 D165 0.92417 -0.00001 0.00000 0.00137 0.00137 0.92553 D166 2.93287 0.00004 0.00000 0.00241 0.00241 2.93528 D167 0.58111 0.00015 0.00000 -0.00416 -0.00417 0.57694 D168 2.78865 0.00006 0.00000 -0.00460 -0.00462 2.78403 D169 -1.48583 0.00010 0.00000 -0.00356 -0.00357 -1.48941 D170 -2.98735 0.00007 0.00000 0.00769 0.00770 -2.97965 D171 -0.77981 -0.00002 0.00000 0.00725 0.00725 -0.77256 D172 1.22889 0.00002 0.00000 0.00829 0.00830 1.23719 D173 1.44840 -0.00011 0.00000 -0.00398 -0.00398 1.44442 D174 0.87570 -0.00002 0.00000 -0.00447 -0.00447 0.87123 D175 1.82567 -0.00013 0.00000 -0.00248 -0.00248 1.82319 D176 -0.76844 0.00005 0.00000 -0.00294 -0.00294 -0.77138 D177 -1.34114 0.00014 0.00000 -0.00343 -0.00343 -1.34457 D178 -0.39117 0.00003 0.00000 -0.00144 -0.00144 -0.39261 D179 -2.77360 -0.00005 0.00000 -0.00520 -0.00520 -2.77880 D180 2.93688 0.00004 0.00000 -0.00569 -0.00569 2.93120 D181 -2.39633 -0.00007 0.00000 -0.00370 -0.00370 -2.40003 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.015647 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-2.925948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384277 -0.682599 -1.142824 2 6 0 0.369588 0.691157 -1.139028 3 6 0 1.422373 1.155161 -0.204283 4 8 0 1.959428 0.016312 0.393928 5 6 0 1.440587 -1.131983 -0.207720 6 8 0 1.793541 2.252905 0.071526 7 8 0 1.831769 -2.222626 0.068284 8 1 0 0.073181 -1.318121 -1.936263 9 1 0 0.061965 1.323675 -1.936778 10 6 0 -2.307184 0.676202 -0.655504 11 6 0 -1.370548 -1.374075 0.120905 12 6 0 -0.938274 -0.778602 1.449253 13 6 0 -1.382676 1.351094 0.099497 14 6 0 -0.948308 0.779456 1.438586 15 6 0 -2.299392 -0.720045 -0.645820 16 1 0 -2.864168 1.193091 -1.413373 17 1 0 -1.236322 -2.434468 0.016722 18 1 0 0.015549 -1.172850 1.765310 19 1 0 -1.662943 -1.121837 2.180239 20 1 0 -1.262047 2.411584 -0.019881 21 1 0 -0.000027 1.186225 1.754167 22 1 0 -1.680562 1.122878 2.161602 23 1 0 -2.850567 -1.254121 -1.395909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373840 0.000000 3 C 2.309949 1.482364 0.000000 4 O 2.308936 2.309321 1.394010 0.000000 5 C 1.480594 2.310458 2.287219 1.396337 0.000000 6 O 3.475320 2.435598 1.191167 2.265792 3.414678 7 O 2.435919 3.476451 3.413407 2.266095 1.191093 8 H 1.063115 2.181888 3.307143 3.281528 2.211856 9 H 2.181600 1.063539 2.209218 3.277461 3.304617 10 C 3.054141 2.720134 3.787162 4.443055 4.185192 11 C 2.270365 2.980049 3.781956 3.618903 2.840613 12 C 2.911567 3.251138 3.470774 3.184694 2.920517 13 C 2.966713 2.244970 2.828246 3.610816 3.772383 14 C 3.252240 2.896333 2.908659 3.182550 3.474298 15 C 2.729559 3.059117 4.190809 4.445317 3.788016 16 H 3.760824 3.283958 4.453961 5.283770 5.038898 17 H 2.653287 3.699221 4.472464 4.044925 2.985411 18 H 2.972129 3.469157 3.358286 2.659598 2.434184 19 H 3.927695 4.293678 4.515511 4.196172 3.915910 20 H 3.680401 2.621944 2.969631 4.035649 4.460536 21 H 3.468825 2.958427 2.420685 2.656768 3.361319 22 H 4.294477 3.909432 3.902135 4.195079 4.521024 23 H 3.294677 3.770874 5.048031 5.287113 4.454291 6 7 8 9 10 6 O 0.000000 7 O 4.475696 0.000000 8 H 4.443318 2.815843 0.000000 9 H 2.809823 4.441703 2.641819 0.000000 10 C 4.453146 5.104704 3.359137 2.770153 0.000000 11 C 4.813406 3.313252 2.513846 3.682934 2.384059 12 C 4.307085 3.415467 3.574330 4.109167 2.901788 13 C 3.301878 4.806777 3.659036 2.496829 1.371211 14 C 3.399653 4.314980 4.102788 3.565095 2.498484 15 C 5.109316 4.453558 2.766232 3.379255 1.396302 16 H 5.002237 5.992850 3.899694 2.975442 1.073206 17 H 5.581625 3.075827 2.602917 4.430050 3.357812 18 H 4.214968 2.698256 3.704870 4.465450 3.830721 19 H 5.270942 4.229078 4.471939 5.089760 3.418981 20 H 3.061070 5.572735 4.400687 2.571196 2.123177 21 H 2.680667 4.221131 4.460536 3.694023 3.374850 22 H 4.208892 5.283071 5.081986 4.457963 2.920319 23 H 6.001694 5.000613 2.973950 3.926883 2.137664 11 12 13 14 15 11 C 0.000000 12 C 1.518538 0.000000 13 C 2.725280 2.560262 0.000000 14 C 2.559740 1.558128 1.519410 0.000000 15 C 1.370538 2.499080 2.384424 2.901496 0.000000 16 H 3.342941 3.973823 2.123336 3.460532 2.137335 17 H 1.073920 2.209722 3.789294 3.526182 2.123282 18 H 2.160052 1.079398 3.331705 2.201651 3.373059 19 H 2.095227 1.085033 3.243983 2.162329 2.924570 20 H 3.789830 3.527105 1.073984 2.211198 3.357824 21 H 3.331818 2.198596 2.162599 1.079022 3.831563 22 H 3.239650 2.161957 2.095971 1.084844 3.414810 23 H 2.122632 3.460914 3.343364 3.973460 1.073156 16 17 18 19 20 16 H 0.000000 17 H 4.225428 0.000000 18 H 4.898415 2.493275 0.000000 19 H 4.440257 2.566284 1.729769 0.000000 20 H 2.448129 4.846259 4.203251 4.181663 0.000000 21 H 4.270440 4.201971 2.359153 2.876452 2.498288 22 H 3.766470 4.177627 2.881701 2.244861 2.568031 23 H 2.447312 2.448373 4.267848 3.770515 4.225428 21 22 23 21 H 0.000000 22 H 1.730379 0.000000 23 H 4.899371 4.435641 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 0.383680 -0.686743 -1.144340 2 6 0 0.382976 0.687088 -1.139479 3 6 0 1.439606 1.139623 -0.203451 4 8 0 1.964511 -0.005099 0.394335 5 6 0 1.434536 -1.147585 -0.208667 6 8 0 1.821688 2.233317 0.073543 7 8 0 1.814349 -2.242368 0.066823 8 1 0 0.066829 -1.318448 -1.938548 9 1 0 0.082511 1.323324 -1.937000 10 6 0 -2.294235 0.699014 -0.658304 11 6 0 -1.379207 -1.361296 0.117313 12 6 0 -0.942063 -0.771286 1.446506 13 6 0 -1.363570 1.363871 0.098033 14 6 0 -0.936224 0.786802 1.437052 15 6 0 -2.300668 -0.697247 -0.649708 16 1 0 -2.845260 1.222136 -1.416253 17 1 0 -1.255692 -2.422919 0.012415 18 1 0 0.007417 -1.175470 1.763086 19 1 0 -1.670833 -1.107691 2.176589 20 1 0 -1.232044 2.423171 -0.020407 21 1 0 0.015871 1.183649 1.753780 22 1 0 -1.665580 1.137101 2.159698 23 1 0 -2.856591 -1.225101 -1.400697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2029468 0.9014699 0.6872101 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4920065309 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) 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=46074925. SCF Done: E(RHF) = -605.603564174 A.U. after 12 cycles Convg = 0.8556D-08 -V/T = 2.0019 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 -0.000660306 -0.000347189 0.000936765 2 6 0.000311329 0.000212773 -0.000191428 3 6 -0.000287371 0.000746034 0.000308149 4 8 -0.000113558 -0.000249920 -0.000596952 5 6 0.000053721 -0.000438407 0.000301785 6 8 0.000103050 0.000235800 -0.000092176 7 8 -0.000058499 -0.000357638 -0.000065996 8 1 0.000284955 -0.000122113 -0.000080525 9 1 -0.000123153 -0.000168013 -0.000064822 10 6 0.000084987 0.000347734 -0.000156710 11 6 0.000398219 0.000395278 -0.000361713 12 6 -0.000283292 -0.000658846 0.000267283 13 6 0.000505162 -0.000095611 0.000031144 14 6 -0.000325119 0.000144688 0.000470222 15 6 0.000155578 -0.000345217 0.000111097 16 1 -0.000072951 0.000187916 0.000225627 17 1 0.000195315 0.000033468 -0.000419850 18 1 0.000065983 0.000474195 -0.000301721 19 1 -0.000038572 -0.000021508 -0.000135342 20 1 -0.000050363 0.000015369 0.000013116 21 1 -0.000067347 0.000086081 -0.000285647 22 1 -0.000001880 0.000071600 -0.000089596 23 1 -0.000075888 -0.000146475 0.000177288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936765 RMS 0.000299620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000432502 RMS 0.000078665 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02399 0.00529 0.00999 0.01364 0.01423 Eigenvalues --- 0.01787 0.01998 0.02151 0.02587 0.02688 Eigenvalues --- 0.02724 0.02971 0.03016 0.03152 0.03187 Eigenvalues --- 0.03270 0.03480 0.03554 0.03774 0.04023 Eigenvalues --- 0.04197 0.04226 0.04543 0.04952 0.05257 Eigenvalues --- 0.05576 0.06238 0.06456 0.07176 0.07383 Eigenvalues --- 0.07677 0.08008 0.08744 0.09389 0.10213 Eigenvalues --- 0.11216 0.12040 0.13264 0.14719 0.16518 Eigenvalues --- 0.17405 0.18954 0.20586 0.22028 0.25509 Eigenvalues --- 0.26654 0.28560 0.29105 0.29407 0.30400 Eigenvalues --- 0.31706 0.32338 0.33429 0.34280 0.35439 Eigenvalues --- 0.35463 0.36873 0.36875 0.37022 0.38444 Eigenvalues --- 0.46536 0.90380 0.91473 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R24 R6 1 -0.39776 -0.31524 -0.27706 -0.24729 -0.20164 R23 R19 R9 R5 D2 1 -0.19178 -0.16301 -0.15731 -0.12298 -0.12127 RFO step: Lambda0=3.142784087D-06 Lambda=-3.51994366D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197517 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59618 0.00043 0.00000 0.00098 0.00097 2.59716 R2 2.79792 -0.00012 0.00000 0.00054 0.00053 2.79845 R3 2.00900 0.00006 0.00000 0.00006 0.00005 2.00905 R4 4.29037 -0.00014 0.00000 -0.01484 -0.01484 4.27553 R5 5.15812 -0.00008 0.00000 -0.00497 -0.00497 5.15315 R6 5.01399 -0.00019 0.00000 -0.01737 -0.01737 4.99662 R7 2.80126 -0.00006 0.00000 -0.00172 -0.00172 2.79954 R8 2.00980 -0.00001 0.00000 -0.00015 -0.00015 2.00964 R9 5.14031 -0.00002 0.00000 0.00840 0.00840 5.14870 R10 4.24238 -0.00005 0.00000 0.01864 0.01864 4.26102 R11 4.95476 -0.00003 0.00000 0.01458 0.01458 4.96933 R12 2.63430 0.00032 0.00000 0.00117 0.00117 2.63547 R13 2.25098 0.00012 0.00000 0.00037 0.00037 2.25135 R14 4.57443 -0.00008 0.00000 -0.00071 -0.00071 4.57372 R15 2.63869 0.00012 0.00000 0.00016 0.00016 2.63885 R16 5.02591 0.00000 0.00000 -0.00422 -0.00422 5.02169 R17 5.02056 0.00013 0.00000 0.00370 0.00370 5.02427 R18 2.25084 0.00015 0.00000 0.00007 0.00007 2.25091 R19 5.36798 -0.00015 0.00000 -0.00995 -0.00995 5.35803 R20 4.59994 -0.00009 0.00000 -0.00794 -0.00794 4.59200 R21 5.06573 0.00010 0.00000 -0.00090 -0.00090 5.06482 R22 5.09896 0.00009 0.00000 -0.00313 -0.00313 5.09584 R23 4.75048 -0.00007 0.00000 -0.01649 -0.01648 4.73400 R24 4.71832 0.00001 0.00000 0.00982 0.00982 4.72814 R25 2.59121 -0.00007 0.00000 -0.00101 -0.00101 2.59021 R26 2.63863 0.00040 0.00000 0.00106 0.00107 2.63970 R27 2.02806 -0.00003 0.00000 -0.00008 -0.00008 2.02798 R28 2.86962 -0.00010 0.00000 0.00020 0.00020 2.86982 R29 2.58994 -0.00021 0.00000 -0.00001 0.00000 2.58994 R30 2.02941 0.00008 0.00000 0.00002 0.00002 2.02943 R31 2.94443 0.00032 0.00000 0.00186 0.00186 2.94629 R32 2.03977 -0.00010 0.00000 -0.00036 -0.00036 2.03940 R33 2.05041 -0.00006 0.00000 -0.00040 -0.00040 2.05001 R34 2.87127 -0.00015 0.00000 -0.00138 -0.00138 2.86989 R35 2.02954 0.00002 0.00000 -0.00013 -0.00013 2.02940 R36 2.03906 -0.00005 0.00000 0.00015 0.00015 2.03921 R37 2.05006 -0.00004 0.00000 -0.00006 -0.00006 2.05000 R38 2.02797 -0.00001 0.00000 -0.00004 -0.00004 2.02794 A1 1.88534 0.00005 0.00000 0.00025 0.00025 1.88559 A2 2.21017 0.00002 0.00000 -0.00025 -0.00026 2.20991 A3 1.86999 0.00000 0.00000 0.00267 0.00266 1.87265 A4 1.57350 0.00001 0.00000 0.00146 0.00146 1.57496 A5 2.28166 0.00004 0.00000 0.00432 0.00432 2.28597 A6 2.09289 -0.00010 0.00000 -0.00088 -0.00088 2.09201 A7 2.19233 -0.00002 0.00000 0.00143 0.00143 2.19375 A8 1.53013 -0.00001 0.00000 0.00081 0.00080 1.53094 A9 1.41009 0.00006 0.00000 -0.00090 -0.00090 1.40920 A10 1.32094 -0.00002 0.00000 -0.00328 -0.00328 1.31765 A11 0.81048 0.00000 0.00000 0.00155 0.00156 0.81204 A12 1.88299 0.00009 0.00000 0.00161 0.00161 1.88460 A13 2.20895 -0.00006 0.00000 0.00138 0.00136 2.21030 A14 1.57631 -0.00002 0.00000 -0.00142 -0.00142 1.57489 A15 1.87949 -0.00003 0.00000 -0.00280 -0.00280 1.87669 A16 2.29689 -0.00003 0.00000 -0.00404 -0.00403 2.29286 A17 2.08547 -0.00001 0.00000 0.00170 0.00168 2.08715 A18 2.20002 -0.00006 0.00000 -0.00366 -0.00367 2.19635 A19 1.68549 -0.00005 0.00000 -0.00284 -0.00284 1.68265 A20 1.53821 -0.00007 0.00000 -0.00233 -0.00233 1.53588 A21 1.42222 0.00000 0.00000 -0.00413 -0.00412 1.41810 A22 1.31804 0.00004 0.00000 -0.00247 -0.00247 1.31558 A23 0.81668 -0.00001 0.00000 -0.00210 -0.00210 0.81458 A24 1.86345 -0.00024 0.00000 -0.00211 -0.00211 1.86133 A25 2.28600 0.00003 0.00000 0.00055 0.00055 2.28656 A26 1.66781 -0.00002 0.00000 0.00185 0.00185 1.66966 A27 2.13350 0.00021 0.00000 0.00162 0.00162 2.13512 A28 1.92174 0.00025 0.00000 0.00296 0.00295 1.92469 A29 1.88070 0.00005 0.00000 -0.00088 -0.00089 1.87982 A30 1.88461 0.00009 0.00000 -0.00038 -0.00038 1.88423 A31 0.91956 0.00008 0.00000 0.00013 0.00013 0.91969 A32 1.86254 -0.00014 0.00000 -0.00221 -0.00221 1.86033 A33 2.28972 -0.00005 0.00000 -0.00020 -0.00020 2.28953 A34 1.67031 -0.00006 0.00000 -0.00106 -0.00106 1.66925 A35 2.13073 0.00020 0.00000 0.00245 0.00244 2.13318 A36 1.96921 -0.00007 0.00000 0.00040 0.00039 1.96960 A37 1.79278 -0.00004 0.00000 0.00163 0.00163 1.79442 A38 0.83044 -0.00004 0.00000 0.00147 0.00147 0.83191 A39 1.57204 -0.00001 0.00000 -0.00365 -0.00365 1.56838 A40 1.96334 0.00003 0.00000 0.00033 0.00034 1.96368 A41 2.07669 -0.00002 0.00000 0.00053 0.00053 2.07722 A42 2.09635 -0.00001 0.00000 -0.00116 -0.00116 2.09518 A43 2.08221 0.00003 0.00000 0.00086 0.00086 2.08306 A44 1.71879 0.00003 0.00000 0.00253 0.00253 1.72131 A45 0.84341 -0.00002 0.00000 0.00207 0.00207 0.84548 A46 1.35520 0.00006 0.00000 0.00147 0.00147 1.35667 A47 2.17159 0.00007 0.00000 0.00473 0.00473 2.17632 A48 1.52001 -0.00006 0.00000 -0.00184 -0.00184 1.51817 A49 2.14555 0.00005 0.00000 0.00398 0.00399 2.14954 A50 1.49151 0.00009 0.00000 0.00341 0.00341 1.49492 A51 1.44124 -0.00009 0.00000 -0.00382 -0.00382 1.43743 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Maximum Force 0.000433 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.009209 0.001800 NO RMS Displacement 0.001975 0.001200 NO Predicted change in Energy=-1.611531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383803 -0.685392 -1.140483 2 6 0 0.372342 0.688916 -1.140806 3 6 0 1.422014 1.155195 -0.205138 4 8 0 1.959471 0.015452 0.392456 5 6 0 1.440278 -1.134885 -0.205168 6 8 0 1.792681 2.253637 0.069412 7 8 0 1.831141 -2.225677 0.070861 8 1 0 0.071975 -1.322347 -1.932519 9 1 0 0.060648 1.320824 -1.937349 10 6 0 -2.308356 0.677823 -0.653922 11 6 0 -1.366592 -1.372336 0.117766 12 6 0 -0.937811 -0.778335 1.448023 13 6 0 -1.386955 1.353598 0.103117 14 6 0 -0.949563 0.780710 1.439859 15 6 0 -2.297824 -0.718988 -0.646636 16 1 0 -2.865569 1.195711 -1.410877 17 1 0 -1.232025 -2.432524 0.011849 18 1 0 0.016715 -1.170536 1.763846 19 1 0 -1.663305 -1.124485 2.176498 20 1 0 -1.264845 2.413621 -0.018260 21 1 0 -0.000755 1.188702 1.752539 22 1 0 -1.680281 1.122932 2.164945 23 1 0 -2.847942 -1.253200 -1.397377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374355 0.000000 3 C 2.310955 1.481453 0.000000 4 O 2.307339 2.307255 1.394630 0.000000 5 C 1.480877 2.311310 2.290153 1.396421 0.000000 6 O 3.476589 2.435229 1.191363 2.267520 3.417845 7 O 2.436107 3.477223 3.416702 2.267719 1.191131 8 H 1.063142 2.182249 3.308272 3.279918 2.211591 9 H 2.182734 1.063458 2.209368 3.276815 3.306711 10 C 3.056602 2.724577 3.787473 4.443871 4.188024 11 C 2.262513 2.976013 3.777433 3.614430 2.835346 12 C 2.907863 3.251363 3.469907 3.184111 2.918129 13 C 2.973148 2.254833 2.832789 3.615649 3.778999 14 C 3.253534 2.900981 2.910435 3.185145 3.476630 15 C 2.726929 3.058788 4.188637 4.443385 3.786987 16 H 3.764317 3.288441 4.454079 5.284509 5.042393 17 H 2.644096 3.694048 4.467968 4.040185 2.978618 18 H 2.967364 3.467136 3.355709 2.657363 2.429984 19 H 3.922477 4.293808 4.515343 4.196042 3.912119 20 H 3.685282 2.629657 2.972839 4.039321 4.465929 21 H 3.468385 2.959803 2.420309 2.658727 3.362775 22 H 4.296084 3.915306 3.904174 4.197145 4.522507 23 H 3.291288 3.769332 5.045228 5.284335 4.452436 6 7 8 9 10 6 O 0.000000 7 O 4.479479 0.000000 8 H 4.444797 2.814996 0.000000 9 H 2.810190 4.443560 2.643200 0.000000 10 C 4.452516 5.107941 3.361766 2.769984 0.000000 11 C 4.809472 3.309967 2.505123 3.676088 2.384445 12 C 4.306856 3.414450 3.569830 4.106597 2.901201 13 C 3.304738 4.813355 3.665103 2.502025 1.370678 14 C 3.401108 4.317966 4.103575 3.566200 2.498164 15 C 5.107000 4.453455 2.762877 3.374783 1.396870 16 H 5.000975 5.996710 3.904087 2.975831 1.073161 17 H 5.577837 3.070709 2.591038 4.422443 3.357976 18 H 4.213089 2.696602 3.699894 4.461799 3.829881 19 H 5.272130 4.225812 4.464793 5.086776 3.416970 20 H 3.062963 5.578186 4.405558 2.575663 2.122729 21 H 2.680190 4.223963 4.459856 3.692764 3.372992 22 H 4.210845 5.284738 5.083209 4.460809 2.922091 23 H 5.998729 4.999525 2.969355 3.921359 2.138394 11 12 13 14 15 11 C 0.000000 12 C 1.518642 0.000000 13 C 2.726049 2.560399 0.000000 14 C 2.560752 1.559111 1.518681 0.000000 15 C 1.370535 2.498150 2.384832 2.901786 0.000000 16 H 3.343434 3.973213 2.122122 3.459769 2.138334 17 H 1.073930 2.210317 3.790390 3.527587 2.122672 18 H 2.159593 1.079206 3.331600 2.201368 3.372152 19 H 2.094719 1.084821 3.242865 2.163754 2.921837 20 H 3.789766 3.527821 1.073915 2.211767 3.357848 21 H 3.331202 2.200009 2.160864 1.079103 3.830385 22 H 3.242793 2.163344 2.095324 1.084811 3.417458 23 H 2.122322 3.459826 3.343854 3.973731 1.073138 16 17 18 19 20 16 H 0.000000 17 H 4.225720 0.000000 18 H 4.897505 2.494286 0.000000 19 H 4.438244 2.565673 1.730569 0.000000 20 H 2.446427 4.846350 4.202913 4.182574 0.000000 21 H 4.267834 4.202298 2.359329 2.880043 2.496814 22 H 3.767852 4.180673 2.881089 2.247511 2.569990 23 H 2.449012 2.447020 4.266899 3.767296 4.225368 21 22 23 21 H 0.000000 22 H 1.730668 0.000000 23 H 4.898095 4.438421 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 0.386143 -0.688184 -1.141825 2 6 0 0.383348 0.686169 -1.141500 3 6 0 1.434924 1.145376 -0.204473 4 8 0 1.964535 0.001984 0.393155 5 6 0 1.438747 -1.144773 -0.205583 6 8 0 1.812212 2.241328 0.071005 7 8 0 1.822424 -2.238139 0.070345 8 1 0 0.071165 -1.322785 -1.934504 9 1 0 0.076510 1.320407 -1.938076 10 6 0 -2.297893 0.691751 -0.657523 11 6 0 -1.369913 -1.364672 0.114199 12 6 0 -0.938839 -0.774017 1.445205 13 6 0 -1.373071 1.361343 0.100838 14 6 0 -0.940751 0.785075 1.437777 15 6 0 -2.296177 -0.705102 -0.650896 16 1 0 -2.851007 1.213501 -1.414831 17 1 0 -1.241919 -2.425637 0.007919 18 1 0 0.012852 -1.172378 1.761872 19 1 0 -1.667291 -1.115929 2.172728 20 1 0 -1.244147 2.420633 -0.019898 21 1 0 0.010271 1.186928 1.751680 22 1 0 -1.670082 1.131556 2.162236 23 1 0 -2.848837 -1.235479 -1.402488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019450 0.9017521 0.6868954 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4008311974 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) 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=46074925. SCF Done: E(RHF) = -605.603578153 A.U. after 12 cycles Convg = 0.4614D-08 -V/T = 2.0019 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 -0.000808047 0.000532544 0.000394528 2 6 -0.000127857 -0.000494932 -0.000125063 3 6 -0.000112155 0.000002079 -0.000481515 4 8 0.000548318 -0.000349346 0.000461073 5 6 0.000079001 0.000582126 -0.000198899 6 8 0.000077756 -0.000352603 0.000185076 7 8 -0.000077555 0.000123969 0.000139439 8 1 0.000408370 -0.000008209 -0.000222258 9 1 -0.000092273 -0.000242526 -0.000089335 10 6 0.000111036 0.000289784 -0.000116343 11 6 -0.000235392 0.000379681 -0.000137808 12 6 -0.000050833 -0.000210291 0.000057375 13 6 0.000458387 -0.000401281 -0.000420343 14 6 -0.000153233 -0.000072193 0.000414948 15 6 0.000155865 -0.000183080 0.000081517 16 1 -0.000127244 0.000044700 0.000110003 17 1 0.000251694 0.000011238 -0.000275353 18 1 0.000036110 0.000370915 -0.000027314 19 1 -0.000009618 0.000077374 0.000041156 20 1 -0.000113290 0.000060489 0.000183746 21 1 -0.000114492 -0.000072695 -0.000094932 22 1 -0.000000208 -0.000024016 0.000012955 23 1 -0.000104342 -0.000063726 0.000107346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808047 RMS 0.000262211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000627938 RMS 0.000079350 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02563 0.00278 0.00896 0.01411 0.01427 Eigenvalues --- 0.01762 0.01995 0.02151 0.02649 0.02682 Eigenvalues --- 0.02705 0.02976 0.03005 0.03158 0.03180 Eigenvalues --- 0.03228 0.03475 0.03546 0.03777 0.04005 Eigenvalues --- 0.04203 0.04219 0.04540 0.04954 0.05259 Eigenvalues --- 0.05614 0.06231 0.06446 0.07151 0.07396 Eigenvalues --- 0.07685 0.08020 0.08728 0.09392 0.10245 Eigenvalues --- 0.11235 0.12079 0.13301 0.14732 0.16521 Eigenvalues --- 0.17420 0.18972 0.20600 0.22108 0.25516 Eigenvalues --- 0.26662 0.28554 0.29136 0.29400 0.30401 Eigenvalues --- 0.31700 0.32379 0.33421 0.34300 0.35439 Eigenvalues --- 0.35463 0.36873 0.36875 0.37023 0.38497 Eigenvalues --- 0.46551 0.90297 0.91470 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R24 R6 1 -0.38168 -0.32445 -0.26433 -0.22310 -0.20939 R23 R19 R9 D2 R5 1 -0.18729 -0.16814 -0.14543 -0.12792 -0.12131 RFO step: Lambda0=3.205354875D-07 Lambda=-2.24662212D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197843 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59716 -0.00063 0.00000 -0.00227 -0.00228 2.59488 R2 2.79845 0.00022 0.00000 0.00154 0.00154 2.79999 R3 2.00905 0.00001 0.00000 0.00008 0.00008 2.00913 R4 4.27553 -0.00005 0.00000 -0.01278 -0.01279 4.26275 R5 5.15315 -0.00006 0.00000 -0.00251 -0.00251 5.15064 R6 4.99662 -0.00010 0.00000 -0.01808 -0.01808 4.97854 R7 2.79954 0.00011 0.00000 -0.00047 -0.00047 2.79908 R8 2.00964 -0.00002 0.00000 -0.00020 -0.00020 2.00944 R9 5.14870 -0.00003 0.00000 0.00926 0.00926 5.15796 R10 4.26102 -0.00006 0.00000 0.01552 0.01552 4.27654 R11 4.96933 0.00003 0.00000 0.01564 0.01564 4.98497 R12 2.63547 -0.00006 0.00000 0.00059 0.00059 2.63606 R13 2.25135 -0.00017 0.00000 -0.00022 -0.00022 2.25113 R14 4.57372 0.00009 0.00000 0.00540 0.00540 4.57912 R15 2.63885 -0.00033 0.00000 -0.00148 -0.00148 2.63737 R16 5.02169 -0.00006 0.00000 -0.00598 -0.00598 5.01571 R17 5.02427 0.00000 0.00000 0.00328 0.00327 5.02754 R18 2.25091 -0.00005 0.00000 -0.00021 -0.00021 2.25070 R19 5.35803 0.00008 0.00000 -0.00703 -0.00703 5.35099 R20 4.59200 0.00001 0.00000 -0.00434 -0.00433 4.58767 R21 5.06482 -0.00005 0.00000 -0.00264 -0.00264 5.06219 R22 5.09584 -0.00005 0.00000 -0.00461 -0.00461 5.09123 R23 4.73400 0.00003 0.00000 -0.00829 -0.00828 4.72572 R24 4.72814 -0.00002 0.00000 0.01050 0.01050 4.73864 R25 2.59021 -0.00012 0.00000 -0.00061 -0.00061 2.58960 R26 2.63970 0.00003 0.00000 -0.00011 -0.00010 2.63960 R27 2.02798 0.00001 0.00000 0.00002 0.00002 2.02800 R28 2.86982 0.00008 0.00000 0.00081 0.00081 2.87063 R29 2.58994 -0.00016 0.00000 0.00021 0.00022 2.59016 R30 2.02943 0.00006 0.00000 0.00014 0.00014 2.02957 R31 2.94629 -0.00031 0.00000 -0.00082 -0.00083 2.94546 R32 2.03940 -0.00008 0.00000 -0.00043 -0.00043 2.03897 R33 2.05001 0.00001 0.00000 -0.00018 -0.00018 2.04984 R34 2.86989 0.00009 0.00000 -0.00018 -0.00019 2.86970 R35 2.02940 0.00003 0.00000 0.00006 0.00006 2.02947 R36 2.03921 -0.00007 0.00000 -0.00019 -0.00019 2.03901 R37 2.05000 0.00000 0.00000 0.00002 0.00002 2.05002 R38 2.02794 0.00001 0.00000 0.00003 0.00003 2.02797 A1 1.88559 -0.00004 0.00000 -0.00097 -0.00097 1.88462 A2 2.20991 0.00001 0.00000 -0.00077 -0.00078 2.20913 A3 1.87265 0.00004 0.00000 0.00236 0.00236 1.87500 A4 1.57496 0.00006 0.00000 0.00150 0.00150 1.57646 A5 2.28597 0.00006 0.00000 0.00421 0.00421 2.29018 A6 2.09201 0.00001 0.00000 -0.00084 -0.00084 2.09117 A7 2.19375 -0.00003 0.00000 0.00134 0.00133 2.19509 A8 1.53094 0.00000 0.00000 0.00131 0.00131 1.53224 A9 1.40920 0.00004 0.00000 0.00239 0.00239 1.41159 A10 1.31765 0.00001 0.00000 -0.00023 -0.00023 1.31742 A11 0.81204 -0.00001 0.00000 0.00148 0.00148 0.81352 A12 1.88460 -0.00004 0.00000 0.00001 0.00001 1.88461 A13 2.21030 -0.00007 0.00000 0.00012 0.00010 2.21041 A14 1.57489 0.00006 0.00000 -0.00108 -0.00108 1.57381 A15 1.87669 0.00002 0.00000 -0.00270 -0.00271 1.87399 A16 2.29286 0.00002 0.00000 -0.00412 -0.00412 2.28875 A17 2.08715 0.00010 0.00000 0.00293 0.00293 2.09008 A18 2.19635 -0.00002 0.00000 -0.00246 -0.00246 2.19389 A19 1.68265 0.00000 0.00000 -0.00147 -0.00147 1.68118 A20 1.53588 0.00000 0.00000 -0.00090 -0.00090 1.53497 A21 1.41810 -0.00004 0.00000 -0.00289 -0.00288 1.41521 A22 1.31558 0.00005 0.00000 -0.00007 -0.00007 1.31551 A23 0.81458 -0.00003 0.00000 -0.00223 -0.00222 0.81236 A24 1.86133 0.00017 0.00000 0.00162 0.00162 1.86296 A25 2.28656 0.00021 0.00000 0.00129 0.00129 2.28785 A26 1.66966 -0.00001 0.00000 0.00077 0.00077 1.67044 A27 2.13512 -0.00039 0.00000 -0.00299 -0.00299 2.13213 A28 1.92469 -0.00029 0.00000 -0.00250 -0.00250 1.92219 A29 1.87982 -0.00014 0.00000 -0.00066 -0.00067 1.87915 A30 1.88423 -0.00014 0.00000 -0.00104 -0.00104 1.88319 A31 0.91969 -0.00013 0.00000 -0.00106 -0.00106 0.91863 A32 1.86033 0.00020 0.00000 0.00174 0.00174 1.86208 A33 2.28953 -0.00002 0.00000 -0.00038 -0.00038 2.28914 A34 1.66925 -0.00001 0.00000 -0.00073 -0.00073 1.66852 A35 2.13318 -0.00018 0.00000 -0.00139 -0.00139 2.13178 A36 1.96960 0.00014 0.00000 0.00098 0.00097 1.97057 A37 1.79442 -0.00001 0.00000 0.00036 0.00036 1.79478 A38 0.83191 0.00001 0.00000 0.00163 0.00163 0.83353 A39 1.56838 -0.00008 0.00000 -0.00339 -0.00339 1.56499 A40 1.96368 0.00006 0.00000 0.00222 0.00222 1.96590 A41 2.07722 -0.00011 0.00000 -0.00041 -0.00041 2.07681 A42 2.09518 0.00007 0.00000 0.00011 0.00011 2.09529 A43 2.08306 0.00003 0.00000 0.00074 0.00075 2.08381 A44 1.72131 0.00001 0.00000 0.00265 0.00265 1.72396 A45 0.84548 0.00004 0.00000 0.00144 0.00144 0.84693 A46 1.35667 -0.00004 0.00000 0.00102 0.00102 1.35768 A47 2.17632 0.00007 0.00000 0.00477 0.00477 2.18109 A48 1.51817 -0.00004 0.00000 -0.00270 -0.00270 1.51547 A49 2.14954 0.00001 0.00000 0.00321 0.00321 2.15274 A50 1.49492 0.00003 0.00000 0.00405 0.00405 1.49897 A51 1.43743 -0.00006 0.00000 -0.00490 -0.00490 1.43253 A52 2.08741 0.00005 0.00000 -0.00072 -0.00074 2.08667 A53 2.02322 -0.00002 0.00000 0.00040 0.00040 2.02362 A54 2.09525 -0.00003 0.00000 -0.00090 -0.00089 2.09436 A55 1.96536 -0.00003 0.00000 -0.00039 -0.00038 1.96498 A56 1.94327 0.00007 0.00000 0.00143 0.00142 1.94469 A57 1.84896 0.00004 0.00000 0.00060 0.00060 1.84955 A58 1.95153 -0.00007 0.00000 -0.00266 -0.00266 1.94887 A59 1.89394 0.00001 0.00000 0.00005 0.00004 1.89398 A60 1.85358 0.00000 0.00000 0.00124 0.00124 1.85482 A61 1.72103 0.00003 0.00000 -0.00129 -0.00129 1.71973 A62 1.50279 -0.00002 0.00000 -0.00257 -0.00256 1.50023 A63 2.14868 0.00004 0.00000 -0.00204 -0.00204 2.14664 A64 1.42525 0.00007 0.00000 0.00235 0.00235 1.42761 A65 2.08721 0.00007 0.00000 0.00096 0.00096 2.08817 A66 2.09515 -0.00006 0.00000 -0.00020 -0.00020 2.09495 A67 2.02537 -0.00006 0.00000 0.00018 0.00018 2.02555 A68 1.96491 -0.00004 0.00000 -0.00049 -0.00049 1.96443 A69 1.94972 -0.00005 0.00000 0.00007 0.00007 1.94979 A70 1.89339 0.00004 0.00000 -0.00004 -0.00004 1.89336 A71 1.94513 0.00003 0.00000 -0.00112 -0.00112 1.94401 A72 1.84972 0.00002 0.00000 0.00135 0.00135 1.85107 A73 1.85387 0.00000 0.00000 0.00038 0.00038 1.85425 A74 1.56495 -0.00005 0.00000 0.00298 0.00298 1.56793 A75 1.96443 0.00003 0.00000 0.00045 0.00045 1.96488 A76 2.07684 -0.00004 0.00000 -0.00074 -0.00074 2.07610 A77 2.08319 0.00002 0.00000 0.00045 0.00045 2.08365 A78 2.09576 0.00002 0.00000 0.00027 0.00027 2.09603 A79 0.87463 -0.00011 0.00000 0.00029 0.00029 0.87491 A80 1.91071 0.00012 0.00000 0.00308 0.00307 1.91378 A81 1.85010 0.00001 0.00000 0.00079 0.00078 1.85089 A82 2.15747 -0.00001 0.00000 -0.00020 -0.00021 2.15726 A83 1.85174 0.00000 0.00000 0.00145 0.00144 1.85318 A84 0.87726 -0.00014 0.00000 -0.00074 -0.00074 0.87652 A85 1.91048 0.00010 0.00000 0.00135 0.00135 1.91183 A86 2.16110 0.00005 0.00000 0.00223 0.00222 2.16332 D1 0.00009 0.00002 0.00000 -0.00310 -0.00310 -0.00301 D2 2.66446 0.00002 0.00000 0.00446 0.00446 2.66891 D3 -2.23556 0.00002 0.00000 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-0.11955 0.00001 0.00000 -0.00148 -0.00148 -0.12103 D78 3.03874 0.00001 0.00000 0.00023 0.00023 3.03897 D79 -1.09124 -0.00003 0.00000 0.00050 0.00050 -1.09074 D80 1.08601 -0.00005 0.00000 -0.00122 -0.00122 1.08479 D81 -2.03889 -0.00005 0.00000 0.00049 0.00049 -2.03839 D82 0.11432 -0.00009 0.00000 0.00076 0.00076 0.11508 D83 2.33366 -0.00015 0.00000 -0.00169 -0.00168 2.33198 D84 0.27391 -0.00006 0.00000 0.00092 0.00093 0.27483 D85 2.96899 -0.00004 0.00000 -0.00026 -0.00026 2.96873 D86 0.90923 0.00006 0.00000 0.00235 0.00235 0.91159 D87 -2.33170 0.00010 0.00000 0.00076 0.00077 -2.33094 D88 -0.26717 0.00010 0.00000 0.00268 0.00268 -0.26449 D89 -2.97489 -0.00002 0.00000 -0.00007 -0.00006 -2.97495 D90 -0.91035 -0.00002 0.00000 0.00185 0.00185 -0.90850 D91 2.15082 0.00013 0.00000 0.00114 0.00114 2.15196 D92 -0.64504 0.00008 0.00000 -0.00195 -0.00195 -0.64699 D93 1.40853 0.00013 0.00000 -0.00159 -0.00160 1.40694 D94 -2.69320 0.00008 0.00000 -0.00292 -0.00292 -2.69613 D95 -1.80117 -0.00001 0.00000 0.00032 0.00032 -1.80085 D96 1.68616 -0.00006 0.00000 -0.00277 -0.00277 1.68338 D97 -2.54346 -0.00001 0.00000 -0.00242 -0.00242 -2.54587 D98 -0.36201 -0.00006 0.00000 -0.00375 -0.00375 -0.36575 D99 3.13267 0.00000 0.00000 0.00040 0.00040 3.13307 D100 0.33681 -0.00005 0.00000 -0.00269 -0.00269 0.33412 D101 2.39039 0.00000 0.00000 -0.00234 -0.00234 2.38805 D102 -1.71135 -0.00005 0.00000 -0.00367 -0.00366 -1.71501 D103 -0.08384 0.00001 0.00000 0.00284 0.00284 -0.08100 D104 -0.49240 0.00004 0.00000 0.00362 0.00362 -0.48878 D105 1.59344 -0.00005 0.00000 -0.00354 -0.00354 1.58990 D106 -0.60959 -0.00010 0.00000 0.00025 0.00025 -0.60934 D107 2.95540 0.00004 0.00000 -0.00230 -0.00230 2.95310 D108 -1.29584 -0.00005 0.00000 -0.00564 -0.00564 -1.30149 D109 2.78431 -0.00011 0.00000 -0.00185 -0.00185 2.78246 D110 0.06612 0.00003 0.00000 -0.00440 -0.00440 0.06172 D111 -0.00240 0.00000 0.00000 0.00180 0.00180 -0.00060 D112 0.86740 -0.00002 0.00000 -0.00075 -0.00075 0.86665 D113 -2.02521 -0.00001 0.00000 -0.00070 -0.00071 -2.02592 D114 -0.86942 0.00002 0.00000 0.00050 0.00050 -0.86892 D115 0.00038 0.00000 0.00000 -0.00205 -0.00205 -0.00167 D116 -2.89224 0.00001 0.00000 -0.00200 -0.00201 -2.89424 D117 2.02164 0.00004 0.00000 0.00250 0.00250 2.02413 D118 2.89143 0.00002 0.00000 -0.00005 -0.00005 2.89138 D119 -0.00118 0.00002 0.00000 -0.00001 -0.00001 -0.00119 D120 1.16735 -0.00003 0.00000 0.00201 0.00201 1.16936 D121 -1.04053 0.00004 0.00000 0.00474 0.00474 -1.03579 D122 -3.04822 -0.00002 0.00000 0.00222 0.00222 -3.04599 D123 1.57613 -0.00003 0.00000 0.00194 0.00194 1.57806 D124 -0.63176 0.00004 0.00000 0.00467 0.00467 -0.62709 D125 -2.63944 -0.00001 0.00000 0.00215 0.00215 -2.63729 D126 1.26838 0.00000 0.00000 0.00359 0.00360 1.27198 D127 -0.93950 0.00007 0.00000 0.00632 0.00633 -0.93317 D128 -2.94719 0.00002 0.00000 0.00381 0.00381 -2.94337 D129 -0.57272 -0.00009 0.00000 -0.00404 -0.00404 -0.57675 D130 -2.78060 -0.00002 0.00000 -0.00131 -0.00131 -2.78190 D131 1.49490 -0.00007 0.00000 -0.00382 -0.00382 1.49108 D132 2.98060 -0.00009 0.00000 -0.00075 -0.00075 2.97985 D133 0.77272 -0.00002 0.00000 0.00198 0.00198 0.77470 D134 -1.23496 -0.00007 0.00000 -0.00054 -0.00054 -1.23550 D135 -1.05809 0.00006 0.00000 -0.00015 -0.00015 -1.05824 D136 1.83270 0.00005 0.00000 -0.00017 -0.00017 1.83252 D137 -1.59012 0.00004 0.00000 -0.00248 -0.00249 -1.59261 D138 1.30066 0.00003 0.00000 -0.00250 -0.00251 1.29816 D139 0.60888 0.00009 0.00000 0.00374 0.00374 0.61262 D140 -2.78352 0.00008 0.00000 0.00372 0.00372 -2.77980 D141 -2.96155 0.00009 0.00000 0.00063 0.00063 -2.96093 D142 -0.07077 0.00008 0.00000 0.00061 0.00061 -0.07016 D143 -0.00021 -0.00001 0.00000 0.00253 0.00253 0.00232 D144 -2.20434 0.00002 0.00000 0.00437 0.00437 -2.19998 D145 2.04118 0.00001 0.00000 0.00389 0.00389 2.04507 D146 2.20324 0.00000 0.00000 0.00199 0.00199 2.20523 D147 -0.00089 0.00003 0.00000 0.00383 0.00383 0.00293 D148 -2.03855 0.00002 0.00000 0.00335 0.00335 -2.03521 D149 -2.04127 -0.00004 0.00000 0.00199 0.00199 -2.03927 D150 2.03778 -0.00002 0.00000 0.00383 0.00383 2.04162 D151 0.00012 -0.00002 0.00000 0.00335 0.00335 0.00348 D152 1.34990 -0.00012 0.00000 -0.00572 -0.00573 1.34417 D153 0.77608 -0.00005 0.00000 -0.00618 -0.00618 0.76990 D154 0.39992 -0.00005 0.00000 -0.00781 -0.00781 0.39211 D155 -0.86555 -0.00007 0.00000 -0.00424 -0.00424 -0.86980 D156 -1.43938 0.00000 0.00000 -0.00470 -0.00470 -1.44407 D157 -1.81554 -0.00001 0.00000 -0.00633 -0.00632 -1.82186 D158 -2.92847 -0.00004 0.00000 -0.00360 -0.00360 -2.93206 D159 2.78090 0.00003 0.00000 -0.00406 -0.00406 2.77684 D160 2.40474 0.00003 0.00000 -0.00569 -0.00568 2.39906 D161 -1.17113 0.00003 0.00000 0.00201 0.00201 -1.16913 D162 1.03547 -0.00004 0.00000 0.00081 0.00081 1.03628 D163 3.04486 0.00000 0.00000 0.00147 0.00147 3.04633 D164 -1.27838 0.00006 0.00000 0.00379 0.00379 -1.27460 D165 0.92822 -0.00001 0.00000 0.00260 0.00259 0.93081 D166 2.93761 0.00003 0.00000 0.00326 0.00325 2.94086 D167 0.57309 0.00012 0.00000 -0.00064 -0.00064 0.57245 D168 2.77969 0.00005 0.00000 -0.00183 -0.00184 2.77786 D169 -1.49410 0.00008 0.00000 -0.00118 -0.00118 -1.49528 D170 -2.97551 -0.00002 0.00000 0.00172 0.00172 -2.97379 D171 -0.76891 -0.00009 0.00000 0.00052 0.00052 -0.76839 D172 1.24048 -0.00005 0.00000 0.00118 0.00118 1.24166 D173 1.43979 0.00000 0.00000 -0.00442 -0.00442 1.43537 D174 0.86619 0.00001 0.00000 -0.00437 -0.00437 0.86182 D175 1.81906 -0.00010 0.00000 -0.00459 -0.00459 1.81447 D176 -0.77511 0.00006 0.00000 -0.00294 -0.00294 -0.77805 D177 -1.34871 0.00008 0.00000 -0.00289 -0.00289 -1.35160 D178 -0.39584 -0.00003 0.00000 -0.00311 -0.00311 -0.39895 D179 -2.78194 0.00002 0.00000 -0.00420 -0.00420 -2.78614 D180 2.92765 0.00003 0.00000 -0.00415 -0.00415 2.92350 D181 -2.40267 -0.00008 0.00000 -0.00437 -0.00437 -2.40704 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.010554 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-1.111797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383074 -0.687104 -1.139482 2 6 0 0.374603 0.686013 -1.143766 3 6 0 1.423327 1.152640 -0.207597 4 8 0 1.960655 0.014320 0.393545 5 6 0 1.440595 -1.135064 -0.203325 6 8 0 1.792915 2.250625 0.069719 7 8 0 1.830542 -2.225465 0.075048 8 1 0 0.073529 -1.325003 -1.931711 9 1 0 0.059837 1.316299 -1.940243 10 6 0 -2.310334 0.679196 -0.652746 11 6 0 -1.363334 -1.369661 0.114539 12 6 0 -0.937364 -0.777465 1.446993 13 6 0 -1.390059 1.354710 0.105310 14 6 0 -0.950903 0.781138 1.441067 15 6 0 -2.297573 -0.717550 -0.647456 16 1 0 -2.869613 1.197974 -1.407581 17 1 0 -1.226963 -2.429454 0.006264 18 1 0 0.018022 -1.166260 1.763650 19 1 0 -1.663260 -1.125517 2.174018 20 1 0 -1.267963 2.414784 -0.015923 21 1 0 -0.001857 1.189796 1.751793 22 1 0 -1.680468 1.121467 2.168222 23 1 0 -2.848168 -1.252003 -1.397701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373150 0.000000 3 C 2.309804 1.481207 0.000000 4 O 2.308881 2.308692 1.394943 0.000000 5 C 1.481691 2.310214 2.287773 1.395636 0.000000 6 O 3.475640 2.435604 1.191248 2.265847 3.414905 7 O 2.436555 3.475913 3.414279 2.266055 1.191018 8 H 1.063184 2.180755 3.306544 3.280525 2.211846 9 H 2.181587 1.063350 2.210871 3.279455 3.306441 10 C 3.059108 2.729475 3.789793 4.447262 4.190822 11 C 2.255748 2.971457 3.772433 3.611392 2.831624 12 C 2.905439 3.251931 3.469269 3.183581 2.916524 13 C 2.976998 2.263046 2.837936 3.620360 3.782437 14 C 3.254914 2.906436 2.914288 3.187865 3.477804 15 C 2.725599 3.058895 4.187623 4.444303 3.787542 16 H 3.769001 3.294941 4.457729 5.289289 5.046899 17 H 2.634528 3.686966 4.461072 4.035211 2.972413 18 H 2.964968 3.465709 3.352312 2.654201 2.427691 19 H 3.919052 4.294440 4.515429 4.195482 3.909701 20 H 3.689176 2.637934 2.978722 4.043991 4.469097 21 H 3.468486 2.963069 2.423166 2.660457 3.362756 22 H 4.297679 3.922015 3.908840 4.199170 4.522964 23 H 3.290397 3.769170 5.044236 5.285538 4.453504 6 7 8 9 10 6 O 0.000000 7 O 4.476251 0.000000 8 H 4.443774 2.815139 0.000000 9 H 2.813622 4.443071 2.641351 0.000000 10 C 4.452864 5.110146 3.366804 2.771509 0.000000 11 C 4.803165 3.306782 2.500742 3.669050 2.383978 12 C 4.303561 3.411779 3.568941 4.105072 2.901001 13 C 3.306849 4.815687 3.670478 2.507581 1.370356 14 C 3.401254 4.317650 4.106205 3.569488 2.498499 15 C 5.104557 4.453892 2.764134 3.371235 1.396815 16 H 5.002964 6.000798 3.911804 2.979834 1.073172 17 H 5.570173 3.065074 2.582022 4.413095 3.357334 18 H 4.206514 2.694165 3.699186 4.459111 3.829611 19 H 5.269872 4.221636 4.462425 5.085142 3.415594 20 H 3.066473 5.580405 4.410879 2.583163 2.122345 21 H 2.678794 4.222933 4.460728 3.694717 3.372178 22 H 4.212256 5.283041 5.086371 4.466106 2.924072 23 H 5.996780 5.000694 2.970995 3.917528 2.138634 11 12 13 14 15 11 C 0.000000 12 C 1.519072 0.000000 13 C 2.724518 2.559534 0.000000 14 C 2.560412 1.558673 1.518581 0.000000 15 C 1.370653 2.498095 2.384220 2.901985 0.000000 16 H 3.343422 3.972975 2.121906 3.459767 2.138750 17 H 1.074003 2.211026 3.788972 3.527431 2.122304 18 H 2.160806 1.078979 3.329876 2.198917 3.372945 19 H 2.095475 1.084726 3.241252 2.163331 2.920532 20 H 3.787894 3.527020 1.073947 2.211820 3.357149 21 H 3.329421 2.199589 2.159908 1.079000 3.829449 22 H 3.244057 2.162942 2.096269 1.084824 3.419189 23 H 2.122603 3.459572 3.343663 3.973899 1.073154 16 17 18 19 20 16 H 0.000000 17 H 4.225576 0.000000 18 H 4.897422 2.496809 0.000000 19 H 4.436411 2.567054 1.731118 0.000000 20 H 2.445939 4.844463 4.200538 4.181606 0.000000 21 H 4.266817 4.200801 2.356170 2.880835 2.495684 22 H 3.769123 4.181958 2.877888 2.247057 2.571638 23 H 2.450091 2.446592 4.268083 3.765259 4.225125 21 22 23 21 H 0.000000 22 H 1.730843 0.000000 23 H 4.897262 4.439898 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 0.387236 -0.688523 -1.141092 2 6 0 0.382644 0.684614 -1.145013 3 6 0 1.432052 1.148029 -0.208016 4 8 0 1.965761 0.008037 0.393182 5 6 0 1.442859 -1.139715 -0.204345 6 8 0 1.804552 2.244893 0.069841 7 8 0 1.829540 -2.231286 0.073998 8 1 0 0.076424 -1.325335 -1.933698 9 1 0 0.070194 1.315997 -1.941533 10 6 0 -2.302631 0.685246 -0.655797 11 6 0 -1.361934 -1.366480 0.111575 12 6 0 -0.935189 -0.775842 1.444473 13 6 0 -1.380962 1.357959 0.103057 14 6 0 -0.944324 0.782794 1.438954 15 6 0 -2.293817 -0.711532 -0.650873 16 1 0 -2.859936 1.205802 -1.410868 17 1 0 -1.228482 -2.426625 0.003108 18 1 0 0.018882 -1.167417 1.761667 19 1 0 -1.662552 -1.122037 2.170917 20 1 0 -1.255792 2.417715 -0.017811 21 1 0 0.005663 1.188689 1.750426 22 1 0 -1.673413 1.124988 2.165711 23 1 0 -2.845414 -1.244229 -1.401629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028557 0.9012257 0.6870336 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4382311444 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) 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=46074925. SCF Done: E(RHF) = -605.603583906 A.U. after 12 cycles Convg = 0.3518D-08 -V/T = 2.0019 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 -0.000331439 -0.000243779 0.000240766 2 6 -0.000028702 0.000337627 0.000215017 3 6 -0.000207132 0.000724751 0.000355920 4 8 -0.000141973 -0.000309789 -0.000520547 5 6 0.000171471 -0.000134966 0.000296015 6 8 0.000101944 0.000181645 -0.000213392 7 8 -0.000149086 -0.000338347 -0.000124732 8 1 0.000359842 -0.000082056 -0.000168209 9 1 0.000010673 -0.000069375 0.000009530 10 6 0.000154763 0.000440201 -0.000027165 11 6 -0.000390711 -0.000155935 0.000117072 12 6 0.000068528 -0.000065297 -0.000093826 13 6 0.000295706 -0.000067977 -0.000392629 14 6 -0.000064599 0.000064398 0.000112610 15 6 0.000204266 -0.000306949 0.000086588 16 1 -0.000051271 -0.000012449 0.000041528 17 1 0.000166990 0.000012564 -0.000079902 18 1 0.000011054 0.000000400 -0.000011067 19 1 0.000007021 -0.000021270 0.000003683 20 1 -0.000086466 0.000032989 0.000187674 21 1 -0.000042580 -0.000043094 0.000006192 22 1 -0.000026913 0.000099953 -0.000105075 23 1 -0.000031386 -0.000043246 0.000063947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724751 RMS 0.000207457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000462827 RMS 0.000066312 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02585 0.00156 0.00911 0.01401 0.01436 Eigenvalues --- 0.01745 0.01993 0.02152 0.02677 0.02687 Eigenvalues --- 0.02705 0.02986 0.02997 0.03166 0.03178 Eigenvalues --- 0.03213 0.03467 0.03546 0.03780 0.03990 Eigenvalues --- 0.04205 0.04213 0.04548 0.04954 0.05261 Eigenvalues --- 0.05607 0.06229 0.06437 0.07158 0.07401 Eigenvalues --- 0.07686 0.08025 0.08718 0.09398 0.10262 Eigenvalues --- 0.11259 0.12111 0.13344 0.14745 0.16531 Eigenvalues --- 0.17411 0.18962 0.20613 0.22179 0.25526 Eigenvalues --- 0.26668 0.28557 0.29153 0.29398 0.30387 Eigenvalues --- 0.31682 0.32412 0.33418 0.34315 0.35439 Eigenvalues --- 0.35463 0.36873 0.36875 0.37019 0.38572 Eigenvalues --- 0.46586 0.90254 0.91530 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R6 R24 1 -0.36742 -0.33689 -0.25251 -0.22671 -0.21300 R23 R19 R9 D2 R5 1 -0.19634 -0.17361 -0.13704 -0.12396 -0.12309 RFO step: Lambda0=5.343151445D-07 Lambda=-1.02595395D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063267 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59488 0.00046 0.00000 0.00049 0.00049 2.59537 R2 2.79999 -0.00011 0.00000 -0.00040 -0.00040 2.79959 R3 2.00913 0.00004 0.00000 0.00018 0.00018 2.00930 R4 4.26275 0.00002 0.00000 0.00377 0.00377 4.26652 R5 5.15064 -0.00005 0.00000 0.00120 0.00120 5.15183 R6 4.97854 -0.00002 0.00000 0.00211 0.00211 4.98065 R7 2.79908 -0.00005 0.00000 0.00006 0.00007 2.79914 R8 2.00944 -0.00001 0.00000 0.00001 0.00001 2.00945 R9 5.15796 -0.00006 0.00000 0.00025 0.00025 5.15821 R10 4.27654 -0.00010 0.00000 0.00042 0.00042 4.27696 R11 4.98497 -0.00002 0.00000 0.00280 0.00280 4.98777 R12 2.63606 0.00034 0.00000 0.00081 0.00081 2.63687 R13 2.25113 0.00004 0.00000 0.00003 0.00003 2.25117 R14 4.57912 -0.00008 0.00000 0.00044 0.00044 4.57956 R15 2.63737 0.00007 0.00000 0.00004 0.00004 2.63741 R16 5.01571 0.00001 0.00000 0.00172 0.00172 5.01743 R17 5.02754 0.00010 0.00000 0.00309 0.00309 5.03062 R18 2.25070 0.00015 0.00000 0.00018 0.00018 2.25087 R19 5.35099 -0.00006 0.00000 0.00172 0.00172 5.35271 R20 4.58767 -0.00005 0.00000 0.00082 0.00082 4.58849 R21 5.06219 0.00012 0.00000 0.00557 0.00557 5.06776 R22 5.09123 0.00005 0.00000 0.00138 0.00138 5.09261 R23 4.72572 0.00009 0.00000 0.00674 0.00674 4.73245 R24 4.73864 -0.00007 0.00000 0.00155 0.00155 4.74019 R25 2.58960 -0.00010 0.00000 -0.00049 -0.00049 2.58911 R26 2.63960 0.00035 0.00000 0.00093 0.00093 2.64053 R27 2.02800 -0.00001 0.00000 -0.00002 -0.00002 2.02798 R28 2.87063 -0.00004 0.00000 -0.00012 -0.00012 2.87051 R29 2.59016 -0.00012 0.00000 -0.00062 -0.00062 2.58954 R30 2.02957 0.00001 0.00000 -0.00003 -0.00003 2.02954 R31 2.94546 0.00025 0.00000 0.00054 0.00054 2.94600 R32 2.03897 -0.00001 0.00000 0.00010 0.00010 2.03907 R33 2.04984 0.00000 0.00000 0.00005 0.00005 2.04988 R34 2.86970 -0.00002 0.00000 0.00002 0.00002 2.86972 R35 2.02947 0.00002 0.00000 0.00002 0.00002 2.02949 R36 2.03901 0.00001 0.00000 0.00001 0.00000 2.03902 R37 2.05002 -0.00002 0.00000 -0.00005 -0.00005 2.04997 R38 2.02797 -0.00001 0.00000 -0.00002 -0.00002 2.02795 A1 1.88462 0.00005 0.00000 0.00053 0.00053 1.88515 A2 2.20913 0.00004 0.00000 0.00009 0.00009 2.20922 A3 1.87500 -0.00001 0.00000 -0.00014 -0.00014 1.87486 A4 1.57646 -0.00001 0.00000 0.00006 0.00006 1.57653 A5 2.29018 -0.00001 0.00000 -0.00028 -0.00028 2.28990 A6 2.09117 -0.00010 0.00000 -0.00130 -0.00130 2.08987 A7 2.19509 -0.00002 0.00000 -0.00074 -0.00074 2.19434 A8 1.53224 -0.00003 0.00000 -0.00070 -0.00070 1.53155 A9 1.41159 0.00007 0.00000 0.00196 0.00196 1.41355 A10 1.31742 0.00001 0.00000 0.00162 0.00162 1.31904 A11 0.81352 -0.00001 0.00000 -0.00029 -0.00029 0.81323 A12 1.88461 0.00006 0.00000 0.00042 0.00042 1.88502 A13 2.21041 -0.00004 0.00000 -0.00049 -0.00049 2.20992 A14 1.57381 -0.00001 0.00000 0.00002 0.00002 1.57383 A15 1.87399 -0.00001 0.00000 0.00017 0.00017 1.87415 A16 2.28875 -0.00001 0.00000 -0.00016 -0.00016 2.28858 A17 2.09008 -0.00003 0.00000 -0.00038 -0.00038 2.08970 A18 2.19389 -0.00001 0.00000 -0.00007 -0.00007 2.19383 A19 1.68118 0.00001 0.00000 0.00007 0.00007 1.68125 A20 1.53497 -0.00004 0.00000 -0.00003 -0.00003 1.53494 A21 1.41521 0.00001 0.00000 0.00075 0.00075 1.41596 A22 1.31551 0.00004 0.00000 0.00090 0.00090 1.31641 A23 0.81236 0.00001 0.00000 -0.00025 -0.00025 0.81211 A24 1.86296 -0.00023 0.00000 -0.00126 -0.00126 1.86169 A25 2.28785 -0.00002 0.00000 0.00016 0.00016 2.28801 A26 1.67044 -0.00003 0.00000 -0.00023 -0.00023 1.67020 A27 2.13213 0.00025 0.00000 0.00118 0.00118 2.13331 A28 1.92219 0.00024 0.00000 0.00146 0.00146 1.92365 A29 1.87915 0.00008 0.00000 -0.00048 -0.00048 1.87867 A30 1.88319 0.00008 0.00000 -0.00049 -0.00049 1.88269 A31 0.91863 0.00008 0.00000 -0.00044 -0.00044 0.91818 A32 1.86208 -0.00012 0.00000 -0.00090 -0.00091 1.86117 A33 2.28914 -0.00009 0.00000 -0.00046 -0.00046 2.28869 A34 1.66852 -0.00001 0.00000 0.00033 0.00033 1.66886 A35 2.13178 0.00021 0.00000 0.00138 0.00138 2.13316 A36 1.97057 -0.00005 0.00000 0.00031 0.00031 1.97088 A37 1.79478 -0.00009 0.00000 -0.00086 -0.00086 1.79392 A38 0.83353 -0.00001 0.00000 -0.00015 -0.00015 0.83339 A39 1.56499 0.00002 0.00000 0.00034 0.00034 1.56533 A40 1.96590 0.00003 0.00000 0.00076 0.00076 1.96666 A41 2.07681 0.00001 0.00000 0.00018 0.00018 2.07699 A42 2.09529 0.00002 0.00000 0.00018 0.00018 2.09547 A43 2.08381 -0.00001 0.00000 -0.00006 -0.00006 2.08375 A44 1.72396 -0.00003 0.00000 -0.00075 -0.00075 1.72322 A45 0.84693 -0.00004 0.00000 -0.00100 -0.00100 0.84592 A46 1.35768 0.00001 0.00000 -0.00023 -0.00023 1.35745 A47 2.18109 -0.00001 0.00000 -0.00098 -0.00098 2.18011 A48 1.51547 -0.00004 0.00000 -0.00087 -0.00087 1.51460 A49 2.15274 -0.00003 0.00000 -0.00140 -0.00140 2.15135 A50 1.49897 0.00003 0.00000 -0.00026 -0.00026 1.49871 A51 1.43253 -0.00003 0.00000 -0.00049 -0.00049 1.43204 A52 2.08667 -0.00004 0.00000 0.00003 0.00002 2.08670 A53 2.02362 0.00002 0.00000 0.00050 0.00050 2.02412 A54 2.09436 0.00005 0.00000 0.00044 0.00044 2.09481 A55 1.96498 0.00002 0.00000 0.00016 0.00017 1.96514 A56 1.94469 -0.00005 0.00000 0.00040 0.00040 1.94509 A57 1.84955 -0.00001 0.00000 -0.00032 -0.00032 1.84923 A58 1.94887 0.00004 0.00000 -0.00005 -0.00005 1.94882 A59 1.89398 -0.00001 0.00000 0.00002 0.00002 1.89400 A60 1.85482 0.00000 0.00000 -0.00026 -0.00026 1.85456 A61 1.71973 0.00000 0.00000 -0.00006 -0.00006 1.71968 A62 1.50023 0.00003 0.00000 0.00024 0.00024 1.50047 A63 2.14664 0.00001 0.00000 -0.00020 -0.00020 2.14644 A64 1.42761 0.00006 0.00000 0.00150 0.00150 1.42911 A65 2.08817 -0.00005 0.00000 -0.00033 -0.00033 2.08784 A66 2.09495 0.00006 0.00000 0.00032 0.00032 2.09528 A67 2.02555 -0.00004 0.00000 -0.00056 -0.00056 2.02499 A68 1.96443 0.00003 0.00000 0.00034 0.00034 1.96477 A69 1.94979 0.00004 0.00000 -0.00018 -0.00018 1.94961 A70 1.89336 0.00001 0.00000 0.00056 0.00056 1.89392 A71 1.94401 -0.00005 0.00000 -0.00011 -0.00011 1.94390 A72 1.85107 -0.00003 0.00000 -0.00076 -0.00076 1.85031 A73 1.85425 0.00001 0.00000 0.00014 0.00014 1.85439 A74 1.56793 0.00000 0.00000 -0.00042 -0.00042 1.56750 A75 1.96488 0.00001 0.00000 0.00054 0.00054 1.96542 A76 2.07610 0.00004 0.00000 0.00046 0.00046 2.07656 A77 2.08365 -0.00001 0.00000 0.00003 0.00003 2.08368 A78 2.09603 -0.00002 0.00000 -0.00023 -0.00023 2.09580 A79 0.87491 0.00009 0.00000 0.00011 0.00011 0.87502 A80 1.91378 -0.00004 0.00000 0.00010 0.00010 1.91388 A81 1.85089 0.00001 0.00000 -0.00001 -0.00001 1.85087 A82 2.15726 -0.00001 0.00000 -0.00061 -0.00061 2.15665 A83 1.85318 0.00003 0.00000 0.00023 0.00023 1.85341 A84 0.87652 0.00012 0.00000 -0.00034 -0.00034 0.87618 A85 1.91183 -0.00007 0.00000 -0.00028 -0.00028 1.91155 A86 2.16332 0.00001 0.00000 -0.00004 -0.00004 2.16328 D1 -0.00301 0.00001 0.00000 0.00037 0.00037 -0.00264 D2 2.66891 -0.00001 0.00000 -0.00070 -0.00070 2.66822 D3 -2.23555 0.00000 0.00000 0.00033 0.00033 -2.23522 D4 -1.79857 -0.00002 0.00000 0.00006 0.00006 -1.79851 D5 -1.80944 0.00000 0.00000 0.00010 0.00010 -1.80935 D6 -2.67489 0.00007 0.00000 0.00222 0.00222 -2.67267 D7 -0.00296 0.00005 0.00000 0.00115 0.00115 -0.00181 D8 1.37576 0.00007 0.00000 0.00218 0.00218 1.37793 D9 1.81274 0.00004 0.00000 0.00191 0.00191 1.81464 D10 1.80186 0.00006 0.00000 0.00194 0.00194 1.80381 D11 1.79262 0.00002 0.00000 -0.00012 -0.00012 1.79250 D12 -1.81865 0.00000 0.00000 -0.00118 -0.00118 -1.81983 D13 -0.43993 0.00001 0.00000 -0.00016 -0.00016 -0.44009 D14 -0.00295 -0.00001 0.00000 -0.00043 -0.00043 -0.00338 D15 -0.01382 0.00001 0.00000 -0.00039 -0.00039 -0.01421 D16 2.23193 -0.00001 0.00000 -0.00027 -0.00027 2.23166 D17 -1.37933 -0.00003 0.00000 -0.00134 -0.00134 -1.38067 D18 -0.00061 -0.00001 0.00000 -0.00032 -0.00032 -0.00093 D19 0.43637 -0.00004 0.00000 -0.00059 -0.00059 0.43578 D20 0.42549 -0.00001 0.00000 -0.00055 -0.00055 0.42495 D21 1.80031 0.00001 0.00000 -0.00027 -0.00027 1.80003 D22 -1.81096 -0.00001 0.00000 -0.00134 -0.00134 -1.81230 D23 -0.43224 0.00001 0.00000 -0.00031 -0.00031 -0.43255 D24 0.00474 -0.00002 0.00000 -0.00058 -0.00058 0.00416 D25 -0.00613 0.00000 0.00000 -0.00055 -0.00055 -0.00668 D26 0.07468 -0.00003 0.00000 -0.00135 -0.00135 0.07333 D27 -3.08761 -0.00004 0.00000 -0.00029 -0.00029 -3.08790 D28 1.55140 -0.00003 0.00000 -0.00088 -0.00088 1.55052 D29 2.78397 -0.00004 0.00000 -0.00266 -0.00266 2.78132 D30 -0.37832 -0.00005 0.00000 -0.00159 -0.00159 -0.37991 D31 -2.02249 -0.00004 0.00000 -0.00219 -0.00219 -2.02468 D32 -1.73966 -0.00004 0.00000 -0.00149 -0.00149 -1.74115 D33 1.38123 -0.00005 0.00000 -0.00042 -0.00042 1.38081 D34 -0.26294 -0.00005 0.00000 -0.00102 -0.00102 -0.26396 D35 -2.24491 -0.00002 0.00000 -0.00089 -0.00089 -2.24580 D36 0.87599 -0.00003 0.00000 0.00017 0.00017 0.87616 D37 -0.76818 -0.00002 0.00000 -0.00042 -0.00042 -0.76860 D38 -1.09599 0.00002 0.00000 0.00042 0.00042 -1.09558 D39 0.00119 0.00002 0.00000 0.00062 0.00062 0.00181 D40 2.13083 0.00001 0.00000 0.00058 0.00058 2.13141 D41 1.96671 0.00007 0.00000 0.00111 0.00111 1.96781 D42 -2.18684 0.00006 0.00000 0.00107 0.00107 -2.18577 D43 -2.21634 -0.00002 0.00000 0.00076 0.00075 -2.21559 D44 -0.08671 -0.00003 0.00000 0.00072 0.00072 -0.08599 D45 2.69493 0.00003 0.00000 0.00037 0.00037 2.69530 D46 -1.45862 0.00002 0.00000 0.00033 0.00033 -1.45828 D47 -0.06977 0.00002 0.00000 0.00077 0.00077 -0.06900 D48 3.09600 -0.00005 0.00000 -0.00332 -0.00332 3.09268 D49 -1.55572 0.00004 0.00000 -0.00011 -0.00011 -1.55583 D50 -2.77982 0.00005 0.00000 0.00180 0.00180 -2.77802 D51 0.38594 -0.00003 0.00000 -0.00228 -0.00228 0.38366 D52 2.01741 0.00006 0.00000 0.00093 0.00093 2.01833 D53 1.74041 0.00005 0.00000 0.00110 0.00110 1.74152 D54 -1.37701 -0.00002 0.00000 -0.00298 -0.00298 -1.37999 D55 0.25446 0.00007 0.00000 0.00023 0.00023 0.25469 D56 1.86051 0.00003 0.00000 0.00108 0.00108 1.86159 D57 -1.25691 -0.00005 0.00000 -0.00301 -0.00301 -1.25992 D58 0.37456 0.00004 0.00000 0.00020 0.00020 0.37476 D59 2.24938 0.00002 0.00000 0.00069 0.00069 2.25006 D60 -0.86804 -0.00006 0.00000 -0.00340 -0.00340 -0.87144 D61 0.76342 0.00003 0.00000 -0.00019 -0.00019 0.76323 D62 0.00119 0.00002 0.00000 0.00061 0.00061 0.00180 D63 -2.12746 0.00002 0.00000 0.00033 0.00033 -2.12713 D64 -1.96187 -0.00004 0.00000 0.00009 0.00009 -1.96178 D65 2.19267 -0.00005 0.00000 -0.00020 -0.00020 2.19247 D66 2.22014 -0.00002 0.00000 0.00003 0.00003 2.22016 D67 0.09149 -0.00002 0.00000 -0.00026 -0.00026 0.09123 D68 -2.69720 0.00002 0.00000 0.00055 0.00055 -2.69664 D69 1.45734 0.00002 0.00000 0.00026 0.00026 1.45761 D70 1.10189 -0.00001 0.00000 0.00020 0.00020 1.10208 D71 -0.83727 -0.00008 0.00000 -0.00032 -0.00032 -0.83759 D72 0.11928 -0.00003 0.00000 -0.00156 -0.00156 0.11772 D73 -1.09310 -0.00007 0.00000 -0.00146 -0.00146 -1.09456 D74 -3.04383 0.00004 0.00000 0.00206 0.00206 -3.04177 D75 2.02697 -0.00001 0.00000 0.00217 0.00217 2.02914 D76 0.08970 -0.00003 0.00000 -0.00029 -0.00029 0.08941 D77 -0.12103 0.00002 0.00000 0.00177 0.00177 -0.11926 D78 3.03897 0.00004 0.00000 0.00084 0.00084 3.03981 D79 -1.09074 0.00004 0.00000 0.00114 0.00114 -1.08960 D80 1.08479 0.00001 0.00000 0.00099 0.00098 1.08578 D81 -2.03839 0.00002 0.00000 0.00006 0.00006 -2.03834 D82 0.11508 0.00003 0.00000 0.00036 0.00036 0.11544 D83 2.33198 0.00015 0.00000 0.00115 0.00115 2.33313 D84 0.27483 0.00013 0.00000 0.00202 0.00202 0.27686 D85 2.96873 -0.00001 0.00000 -0.00047 -0.00047 2.96826 D86 0.91159 -0.00003 0.00000 0.00040 0.00040 0.91199 D87 -2.33094 -0.00008 0.00000 -0.00097 -0.00097 -2.33191 D88 -0.26449 -0.00002 0.00000 -0.00080 -0.00080 -0.26529 D89 -2.97495 -0.00003 0.00000 -0.00062 -0.00062 -2.97557 D90 -0.90850 0.00004 0.00000 -0.00045 -0.00045 -0.90896 D91 2.15196 -0.00006 0.00000 -0.00102 -0.00102 2.15094 D92 -0.64699 -0.00004 0.00000 -0.00017 -0.00017 -0.64717 D93 1.40694 -0.00009 0.00000 -0.00042 -0.00042 1.40652 D94 -2.69613 -0.00007 0.00000 -0.00097 -0.00097 -2.69710 D95 -1.80085 0.00011 0.00000 0.00031 0.00031 -1.80054 D96 1.68338 0.00012 0.00000 0.00115 0.00115 1.68453 D97 -2.54587 0.00008 0.00000 0.00090 0.00090 -2.54497 D98 -0.36575 0.00010 0.00000 0.00036 0.00036 -0.36540 D99 3.13307 0.00001 0.00000 -0.00087 -0.00087 3.13221 D100 0.33412 0.00002 0.00000 -0.00002 -0.00002 0.33410 D101 2.38805 -0.00002 0.00000 -0.00027 -0.00027 2.38778 D102 -1.71501 0.00000 0.00000 -0.00082 -0.00082 -1.71583 D103 -0.08100 0.00001 0.00000 0.00113 0.00113 -0.07988 D104 -0.48878 -0.00003 0.00000 0.00011 0.00011 -0.48867 D105 1.58990 0.00001 0.00000 0.00029 0.00029 1.59018 D106 -0.60934 -0.00001 0.00000 0.00048 0.00048 -0.60886 D107 2.95310 0.00009 0.00000 0.00213 0.00213 2.95523 D108 -1.30149 -0.00002 0.00000 -0.00103 -0.00103 -1.30251 D109 2.78246 -0.00003 0.00000 -0.00083 -0.00083 2.78163 D110 0.06172 0.00006 0.00000 0.00082 0.00082 0.06254 D111 -0.00060 -0.00001 0.00000 -0.00031 -0.00031 -0.00091 D112 0.86665 0.00000 0.00000 0.00045 0.00045 0.86710 D113 -2.02592 -0.00002 0.00000 -0.00069 -0.00069 -2.02661 D114 -0.86892 0.00001 0.00000 -0.00055 -0.00055 -0.86947 D115 -0.00167 0.00001 0.00000 0.00021 0.00021 -0.00146 D116 -2.89424 0.00000 0.00000 -0.00093 -0.00093 -2.89518 D117 2.02413 0.00003 0.00000 0.00079 0.00079 2.02492 D118 2.89138 0.00004 0.00000 0.00155 0.00155 2.89293 D119 -0.00119 0.00002 0.00000 0.00041 0.00041 -0.00078 D120 1.16936 0.00000 0.00000 0.00019 0.00019 1.16955 D121 -1.03579 -0.00003 0.00000 -0.00019 -0.00019 -1.03598 D122 -3.04599 0.00000 0.00000 0.00011 0.00011 -3.04589 D123 1.57806 0.00002 0.00000 0.00033 0.00033 1.57839 D124 -0.62709 -0.00002 0.00000 -0.00006 -0.00006 -0.62714 D125 -2.63729 0.00001 0.00000 0.00024 0.00024 -2.63705 D126 1.27198 0.00002 0.00000 0.00015 0.00015 1.27213 D127 -0.93317 -0.00002 0.00000 -0.00023 -0.00023 -0.93341 D128 -2.94337 0.00001 0.00000 0.00006 0.00006 -2.94331 D129 -0.57675 0.00003 0.00000 0.00158 0.00158 -0.57517 D130 -2.78190 -0.00001 0.00000 0.00120 0.00120 -2.78070 D131 1.49108 0.00002 0.00000 0.00150 0.00150 1.49258 D132 2.97985 -0.00003 0.00000 -0.00095 -0.00095 2.97890 D133 0.77470 -0.00007 0.00000 -0.00134 -0.00134 0.77336 D134 -1.23550 -0.00004 0.00000 -0.00104 -0.00104 -1.23654 D135 -1.05824 0.00000 0.00000 -0.00025 -0.00025 -1.05849 D136 1.83252 0.00002 0.00000 0.00094 0.00094 1.83346 D137 -1.59261 0.00001 0.00000 0.00065 0.00065 -1.59196 D138 1.29816 0.00003 0.00000 0.00184 0.00183 1.29999 D139 0.61262 -0.00002 0.00000 -0.00118 -0.00118 0.61144 D140 -2.77980 0.00000 0.00000 0.00001 0.00001 -2.77980 D141 -2.96093 0.00003 0.00000 0.00146 0.00146 -2.95946 D142 -0.07016 0.00005 0.00000 0.00265 0.00265 -0.06751 D143 0.00232 -0.00002 0.00000 -0.00090 -0.00090 0.00142 D144 -2.19998 0.00000 0.00000 -0.00088 -0.00088 -2.20085 D145 2.04507 -0.00004 0.00000 -0.00128 -0.00128 2.04379 D146 2.20523 -0.00003 0.00000 -0.00027 -0.00028 2.20495 D147 0.00293 -0.00001 0.00000 -0.00025 -0.00025 0.00268 D148 -2.03521 -0.00005 0.00000 -0.00066 -0.00066 -2.03587 D149 -2.03927 -0.00002 0.00000 -0.00061 -0.00061 -2.03988 D150 2.04162 0.00001 0.00000 -0.00059 -0.00059 2.04103 D151 0.00348 -0.00003 0.00000 -0.00100 -0.00100 0.00248 D152 1.34417 0.00005 0.00000 -0.00002 -0.00002 1.34415 D153 0.76990 0.00003 0.00000 0.00016 0.00016 0.77006 D154 0.39211 -0.00003 0.00000 -0.00023 -0.00023 0.39188 D155 -0.86980 0.00003 0.00000 -0.00051 -0.00051 -0.87031 D156 -1.44407 0.00001 0.00000 -0.00033 -0.00033 -1.44440 D157 -1.82186 -0.00006 0.00000 -0.00072 -0.00072 -1.82258 D158 -2.93206 0.00002 0.00000 -0.00035 -0.00035 -2.93242 D159 2.77684 0.00000 0.00000 -0.00017 -0.00017 2.77668 D160 2.39906 -0.00007 0.00000 -0.00056 -0.00056 2.39850 D161 -1.16913 -0.00002 0.00000 -0.00002 -0.00002 -1.16914 D162 1.03628 0.00001 0.00000 -0.00008 -0.00008 1.03620 D163 3.04633 -0.00003 0.00000 -0.00041 -0.00041 3.04592 D164 -1.27460 0.00000 0.00000 0.00004 0.00004 -1.27455 D165 0.93081 0.00003 0.00000 -0.00002 -0.00002 0.93079 D166 2.94086 0.00000 0.00000 -0.00034 -0.00034 2.94051 D167 0.57245 0.00001 0.00000 -0.00005 -0.00005 0.57240 D168 2.77786 0.00004 0.00000 -0.00011 -0.00011 2.77775 D169 -1.49528 0.00001 0.00000 -0.00043 -0.00043 -1.49571 D170 -2.97379 -0.00005 0.00000 -0.00143 -0.00143 -2.97523 D171 -0.76839 -0.00002 0.00000 -0.00149 -0.00149 -0.76988 D172 1.24166 -0.00006 0.00000 -0.00182 -0.00182 1.23984 D173 1.43537 0.00003 0.00000 0.00034 0.00034 1.43571 D174 0.86182 -0.00005 0.00000 0.00042 0.00042 0.86223 D175 1.81447 0.00005 0.00000 -0.00015 -0.00015 1.81432 D176 -0.77805 0.00001 0.00000 0.00011 0.00011 -0.77794 D177 -1.35160 -0.00007 0.00000 0.00019 0.00019 -1.35142 D178 -0.39895 0.00003 0.00000 -0.00038 -0.00038 -0.39933 D179 -2.78614 0.00007 0.00000 0.00100 0.00100 -2.78514 D180 2.92350 -0.00001 0.00000 0.00107 0.00107 2.92457 D181 -2.40704 0.00009 0.00000 0.00051 0.00051 -2.40653 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004721 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-4.862324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383666 -0.686855 -1.139668 2 6 0 0.375049 0.686525 -1.143433 3 6 0 1.423506 1.153506 -0.207086 4 8 0 1.961013 0.013922 0.392495 5 6 0 1.440467 -1.135738 -0.203475 6 8 0 1.794753 2.251433 0.068314 7 8 0 1.829468 -2.226769 0.074151 8 1 0 0.076027 -1.324613 -1.932876 9 1 0 0.061035 1.316668 -1.940326 10 6 0 -2.310090 0.679292 -0.652779 11 6 0 -1.364277 -1.370368 0.115290 12 6 0 -0.937668 -0.777648 1.447234 13 6 0 -1.390288 1.354984 0.105223 14 6 0 -0.951490 0.781237 1.441033 15 6 0 -2.297516 -0.717949 -0.647080 16 1 0 -2.870023 1.197857 -1.407257 17 1 0 -1.227086 -2.429983 0.006463 18 1 0 0.017842 -1.166185 1.764010 19 1 0 -1.663290 -1.125728 2.174556 20 1 0 -1.269278 2.415337 -0.014754 21 1 0 -0.002533 1.189940 1.751980 22 1 0 -1.681469 1.122122 2.167472 23 1 0 -2.848577 -1.252572 -1.396849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373412 0.000000 3 C 2.310390 1.481242 0.000000 4 O 2.307950 2.307975 1.395372 0.000000 5 C 1.481479 2.310688 2.289309 1.395660 0.000000 6 O 3.476194 2.435740 1.191266 2.266979 3.416477 7 O 2.436192 3.476366 3.416161 2.267012 1.191111 8 H 1.063277 2.181126 3.306829 3.279054 2.210927 9 H 2.181571 1.063355 2.210672 3.278585 3.306627 10 C 3.059369 2.729609 3.789889 4.447206 4.190810 11 C 2.257745 2.973288 3.774334 3.612569 2.832534 12 C 2.906240 3.252474 3.470054 3.184558 2.916950 13 C 2.977545 2.263271 2.838233 3.621076 3.783143 14 C 3.255450 2.906569 2.914702 3.189182 3.478600 15 C 2.726233 3.059660 4.188310 4.444257 3.787328 16 H 3.769647 3.295688 4.458337 5.289586 5.047285 17 H 2.635646 3.688050 4.462356 4.035550 2.972369 18 H 2.965624 3.466028 3.352920 2.655112 2.428124 19 H 3.920041 4.295130 4.516131 4.196441 3.910044 20 H 3.690698 2.639416 2.979983 4.045668 4.470847 21 H 3.468881 2.963007 2.423398 2.662092 3.363753 22 H 4.298181 3.921875 3.909013 4.200753 4.523915 23 H 3.291439 3.770422 5.045338 5.285632 4.453503 6 7 8 9 10 6 O 0.000000 7 O 4.478340 0.000000 8 H 4.443747 2.813644 0.000000 9 H 2.813219 4.443132 2.641334 0.000000 10 C 4.454362 5.109751 3.368656 2.772410 0.000000 11 C 4.806154 3.306829 2.504307 3.671135 2.384449 12 C 4.306145 3.412088 3.570980 4.105988 2.901082 13 C 3.308999 4.816300 3.672080 2.508401 1.370096 14 C 3.404070 4.318587 4.107756 3.570082 2.498047 15 C 5.106436 4.452943 2.766771 3.372672 1.397309 16 H 5.004745 6.000653 3.913865 2.981506 1.073160 17 H 5.572341 3.064049 2.584760 4.414367 3.357840 18 H 4.208671 2.694893 3.700737 4.459656 3.829611 19 H 5.272527 4.221771 4.464950 5.086340 3.416178 20 H 3.069537 5.582049 4.413192 2.585466 2.122314 21 H 2.681741 4.224362 4.461762 3.695027 3.371713 22 H 4.214966 5.284292 5.088041 4.466338 2.923197 23 H 5.998772 4.999700 2.974193 3.919465 2.139090 11 12 13 14 15 11 C 0.000000 12 C 1.519009 0.000000 13 C 2.725494 2.560074 0.000000 14 C 2.560740 1.558959 1.518591 0.000000 15 C 1.370326 2.497780 2.384549 2.901648 0.000000 16 H 3.343830 3.973001 2.121768 3.459350 2.139146 17 H 1.073987 2.211287 3.789771 3.527871 2.122263 18 H 2.161069 1.079030 3.330270 2.199175 3.372707 19 H 2.095193 1.084751 3.242006 2.163615 2.920643 20 H 3.789128 3.527397 1.073958 2.211468 3.357766 21 H 3.329907 2.199716 2.159841 1.079003 3.829162 22 H 3.244159 2.163587 2.095682 1.084797 3.418637 23 H 2.122165 3.459181 3.343976 3.973524 1.073146 16 17 18 19 20 16 H 0.000000 17 H 4.225999 0.000000 18 H 4.897488 2.497198 0.000000 19 H 4.436737 2.567485 1.731009 0.000000 20 H 2.446162 4.845549 4.200950 4.181802 0.000000 21 H 4.266538 4.201214 2.356244 2.880799 2.495514 22 H 3.767903 4.182567 2.878678 2.247934 2.569907 23 H 2.450545 2.446388 4.267885 3.765093 4.225864 21 22 23 21 H 0.000000 22 H 1.730913 0.000000 23 H 4.897036 4.439110 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 0.387917 -0.688273 -1.141038 2 6 0 0.384181 0.685131 -1.144173 3 6 0 1.433136 1.147953 -0.206322 4 8 0 1.965856 0.006190 0.393387 5 6 0 1.441965 -1.141338 -0.203758 6 8 0 1.807941 2.244427 0.070047 7 8 0 1.826748 -2.233872 0.073836 8 1 0 0.078991 -1.324567 -1.934921 9 1 0 0.073386 1.316754 -1.941157 10 6 0 -2.301569 0.687206 -0.656821 11 6 0 -1.363984 -1.366154 0.111453 12 6 0 -0.936911 -0.775569 1.444197 13 6 0 -1.380307 1.359277 0.102626 14 6 0 -0.945191 0.783358 1.438706 15 6 0 -2.293963 -0.710073 -0.651758 16 1 0 -2.858729 1.208104 -1.411744 17 1 0 -1.230422 -2.426199 0.002300 18 1 0 0.016823 -1.167643 1.761964 19 1 0 -1.664659 -1.121407 2.170464 20 1 0 -1.255385 2.419249 -0.016708 21 1 0 0.004828 1.188545 1.751009 22 1 0 -1.674848 1.126496 2.164407 23 1 0 -2.845995 -1.242390 -1.402452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021917 0.9010459 0.6866768 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3092771230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) 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=46074925. SCF Done: E(RHF) = -605.603589168 A.U. after 11 cycles Convg = 0.3660D-08 -V/T = 2.0019 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 -0.000222586 0.000131186 0.000032136 2 6 -0.000084108 -0.000071460 0.000083772 3 6 0.000001577 0.000096434 -0.000165217 4 8 0.000157416 -0.000136405 0.000096264 5 6 0.000053045 0.000242355 0.000047737 6 8 0.000003210 -0.000115733 0.000029555 7 8 -0.000074871 -0.000020854 0.000015468 8 1 0.000123655 -0.000006070 -0.000084007 9 1 -0.000070128 -0.000051891 0.000034626 10 6 0.000024746 0.000185616 -0.000013596 11 6 -0.000226384 -0.000020638 0.000074408 12 6 0.000049750 0.000024984 -0.000006325 13 6 0.000171703 -0.000112269 -0.000248186 14 6 0.000002376 -0.000019205 0.000054241 15 6 0.000076974 -0.000108551 0.000021460 16 1 -0.000015198 -0.000028196 -0.000002104 17 1 0.000105797 0.000005748 -0.000030049 18 1 -0.000002972 0.000018803 -0.000063442 19 1 0.000010451 0.000013786 0.000022025 20 1 -0.000035442 0.000013202 0.000081824 21 1 -0.000033579 -0.000053379 0.000041511 22 1 -0.000010948 0.000014513 -0.000025550 23 1 -0.000004482 -0.000001976 0.000003447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248186 RMS 0.000088936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114437 RMS 0.000021482 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 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02688 0.00335 0.00882 0.01410 0.01443 Eigenvalues --- 0.01712 0.02000 0.02140 0.02637 0.02691 Eigenvalues --- 0.02781 0.02861 0.03005 0.03090 0.03180 Eigenvalues --- 0.03215 0.03456 0.03545 0.03774 0.03993 Eigenvalues --- 0.04209 0.04214 0.04537 0.04953 0.05260 Eigenvalues --- 0.05621 0.06231 0.06437 0.07146 0.07399 Eigenvalues --- 0.07656 0.08027 0.08709 0.09397 0.10221 Eigenvalues --- 0.11268 0.12188 0.13497 0.14758 0.16530 Eigenvalues --- 0.17417 0.18989 0.20656 0.22469 0.25538 Eigenvalues --- 0.26715 0.28573 0.29152 0.29394 0.30395 Eigenvalues --- 0.31690 0.32443 0.33431 0.34323 0.35439 Eigenvalues --- 0.35463 0.36873 0.36875 0.37009 0.38777 Eigenvalues --- 0.46665 0.90251 0.91520 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R6 R23 1 -0.35215 -0.34549 -0.24356 -0.22967 -0.20378 R24 R19 D2 R9 R5 1 -0.19390 -0.17941 -0.12855 -0.12782 -0.12194 RFO step: Lambda0=4.131440155D-09 Lambda=-2.55723562D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052609 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59537 -0.00011 0.00000 -0.00045 -0.00045 2.59492 R2 2.79959 0.00006 0.00000 -0.00005 -0.00005 2.79954 R3 2.00930 0.00001 0.00000 0.00008 0.00008 2.00938 R4 4.26652 0.00001 0.00000 0.00439 0.00439 4.27091 R5 5.15183 -0.00003 0.00000 0.00139 0.00139 5.15323 R6 4.98065 -0.00001 0.00000 0.00338 0.00338 4.98403 R7 2.79914 0.00002 0.00000 0.00043 0.00043 2.79957 R8 2.00945 -0.00001 0.00000 0.00000 0.00000 2.00945 R9 5.15821 -0.00003 0.00000 -0.00153 -0.00153 5.15669 R10 4.27696 -0.00005 0.00000 -0.00378 -0.00378 4.27318 R11 4.98777 -0.00001 0.00000 -0.00150 -0.00150 4.98628 R12 2.63687 0.00003 0.00000 0.00003 0.00003 2.63690 R13 2.25117 -0.00008 0.00000 -0.00016 -0.00016 2.25101 R14 4.57956 0.00002 0.00000 0.00160 0.00160 4.58116 R15 2.63741 -0.00011 0.00000 -0.00021 -0.00021 2.63720 R16 5.01743 -0.00001 0.00000 0.00149 0.00149 5.01893 R17 5.03062 0.00001 0.00000 0.00118 0.00118 5.03181 R18 2.25087 0.00002 0.00000 0.00003 0.00003 2.25091 R19 5.35271 0.00003 0.00000 0.00265 0.00265 5.35536 R20 4.58849 -0.00002 0.00000 0.00146 0.00146 4.58995 R21 5.06776 -0.00001 0.00000 0.00349 0.00349 5.07124 R22 5.09261 -0.00003 0.00000 0.00033 0.00033 5.09294 R23 4.73245 0.00003 0.00000 0.00681 0.00681 4.73927 R24 4.74019 -0.00006 0.00000 -0.00177 -0.00177 4.73842 R25 2.58911 -0.00005 0.00000 0.00011 0.00011 2.58921 R26 2.64053 0.00007 0.00000 0.00009 0.00009 2.64062 R27 2.02798 0.00000 0.00000 -0.00002 -0.00002 2.02796 R28 2.87051 0.00001 0.00000 -0.00015 -0.00015 2.87036 R29 2.58954 -0.00004 0.00000 -0.00018 -0.00018 2.58936 R30 2.02954 0.00001 0.00000 0.00001 0.00001 2.02956 R31 2.94600 -0.00006 0.00000 -0.00039 -0.00039 2.94562 R32 2.03907 -0.00004 0.00000 -0.00001 -0.00001 2.03906 R33 2.04988 0.00000 0.00000 0.00007 0.00007 2.04995 R34 2.86972 0.00004 0.00000 0.00037 0.00037 2.87010 R35 2.02949 0.00001 0.00000 0.00004 0.00004 2.02953 R36 2.03902 -0.00001 0.00000 -0.00006 -0.00006 2.03896 R37 2.04997 -0.00001 0.00000 -0.00002 -0.00002 2.04995 R38 2.02795 0.00000 0.00000 0.00000 0.00000 2.02795 A1 1.88515 -0.00001 0.00000 0.00004 0.00004 1.88518 A2 2.20922 0.00001 0.00000 -0.00017 -0.00017 2.20905 A3 1.87486 0.00001 0.00000 -0.00051 -0.00051 1.87435 A4 1.57653 0.00002 0.00000 -0.00020 -0.00020 1.57633 A5 2.28990 0.00002 0.00000 -0.00078 -0.00078 2.28912 A6 2.08987 0.00000 0.00000 -0.00022 -0.00022 2.08965 A7 2.19434 -0.00001 0.00000 -0.00061 -0.00061 2.19373 A8 1.53155 -0.00001 0.00000 -0.00045 -0.00045 1.53110 A9 1.41355 0.00001 0.00000 0.00135 0.00135 1.41490 A10 1.31904 0.00001 0.00000 0.00170 0.00170 1.32074 A11 0.81323 0.00000 0.00000 -0.00033 -0.00033 0.81290 A12 1.88502 -0.00001 0.00000 -0.00030 -0.00030 1.88473 A13 2.20992 -0.00002 0.00000 -0.00057 -0.00057 2.20935 A14 1.57383 0.00002 0.00000 0.00030 0.00030 1.57413 A15 1.87415 0.00001 0.00000 0.00057 0.00057 1.87472 A16 2.28858 0.00001 0.00000 0.00064 0.00064 2.28922 A17 2.08970 0.00003 0.00000 -0.00020 -0.00020 2.08950 A18 2.19383 0.00001 0.00000 0.00090 0.00090 2.19473 A19 1.68125 0.00002 0.00000 0.00077 0.00077 1.68202 A20 1.53494 0.00001 0.00000 0.00064 0.00064 1.53558 A21 1.41596 -0.00002 0.00000 0.00085 0.00085 1.41682 A22 1.31641 0.00001 0.00000 0.00086 0.00086 1.31726 A23 0.81211 0.00000 0.00000 0.00028 0.00028 0.81238 A24 1.86169 0.00003 0.00000 0.00036 0.00036 1.86205 A25 2.28801 0.00005 0.00000 0.00014 0.00014 2.28815 A26 1.67020 -0.00001 0.00000 -0.00067 -0.00067 1.66953 A27 2.13331 -0.00009 0.00000 -0.00048 -0.00048 2.13283 A28 1.92365 -0.00006 0.00000 -0.00059 -0.00059 1.92307 A29 1.87867 -0.00003 0.00000 -0.00018 -0.00018 1.87849 A30 1.88269 -0.00004 0.00000 -0.00058 -0.00058 1.88212 A31 0.91818 -0.00003 0.00000 -0.00048 -0.00048 0.91771 A32 1.86117 0.00005 0.00000 0.00049 0.00049 1.86166 A33 2.28869 -0.00004 0.00000 -0.00026 -0.00026 2.28843 A34 1.66886 0.00000 0.00000 0.00039 0.00039 1.66925 A35 2.13316 -0.00002 0.00000 -0.00023 -0.00023 2.13293 A36 1.97088 0.00005 0.00000 0.00045 0.00044 1.97132 A37 1.79392 -0.00003 0.00000 -0.00088 -0.00088 1.79304 A38 0.83339 0.00000 0.00000 -0.00031 -0.00031 0.83308 A39 1.56533 -0.00002 0.00000 0.00081 0.00081 1.56613 A40 1.96666 0.00002 0.00000 0.00040 0.00040 1.96706 A41 2.07699 -0.00003 0.00000 -0.00018 -0.00018 2.07681 A42 2.09547 0.00003 0.00000 0.00036 0.00036 2.09583 A43 2.08375 0.00000 0.00000 -0.00010 -0.00010 2.08365 A44 1.72322 -0.00001 0.00000 -0.00075 -0.00075 1.72246 A45 0.84592 0.00001 0.00000 -0.00079 -0.00079 0.84514 A46 1.35745 -0.00002 0.00000 -0.00046 -0.00046 1.35699 A47 2.18011 0.00000 0.00000 -0.00132 -0.00132 2.17879 A48 1.51460 -0.00002 0.00000 -0.00036 -0.00036 1.51425 A49 2.15135 -0.00001 0.00000 -0.00139 -0.00139 2.14996 A50 1.49871 -0.00001 0.00000 -0.00081 -0.00081 1.49790 A51 1.43204 -0.00001 0.00000 0.00014 0.00014 1.43217 A52 2.08670 0.00002 0.00000 0.00040 0.00040 2.08709 A53 2.02412 -0.00001 0.00000 0.00013 0.00013 2.02425 A54 2.09481 0.00001 0.00000 0.00040 0.00040 2.09520 A55 1.96514 -0.00001 0.00000 0.00002 0.00002 1.96516 A56 1.94509 0.00001 0.00000 0.00044 0.00044 1.94553 A57 1.84923 0.00000 0.00000 0.00000 0.00000 1.84923 A58 1.94882 -0.00001 0.00000 -0.00001 -0.00001 1.94881 A59 1.89400 0.00001 0.00000 -0.00008 -0.00008 1.89392 A60 1.85456 -0.00001 0.00000 -0.00041 -0.00041 1.85415 A61 1.71968 0.00000 0.00000 0.00081 0.00081 1.72049 A62 1.50047 0.00000 0.00000 0.00075 0.00075 1.50122 A63 2.14644 0.00001 0.00000 0.00096 0.00096 2.14740 A64 1.42911 0.00003 0.00000 0.00099 0.00099 1.43010 A65 2.08784 0.00001 0.00000 -0.00037 -0.00037 2.08747 A66 2.09528 0.00000 0.00000 -0.00004 -0.00004 2.09523 A67 2.02499 -0.00003 0.00000 -0.00070 -0.00070 2.02429 A68 1.96477 0.00000 0.00000 0.00009 0.00009 1.96486 A69 1.94961 -0.00002 0.00000 -0.00029 -0.00029 1.94932 A70 1.89392 0.00001 0.00000 0.00021 0.00021 1.89413 A71 1.94390 0.00001 0.00000 0.00025 0.00025 1.94415 A72 1.85031 -0.00001 0.00000 -0.00035 -0.00035 1.84996 A73 1.85439 0.00000 0.00000 0.00008 0.00008 1.85447 A74 1.56750 -0.00002 0.00000 -0.00091 -0.00091 1.56659 A75 1.96542 0.00000 0.00000 0.00053 0.00053 1.96595 A76 2.07656 0.00000 0.00000 0.00015 0.00015 2.07671 A77 2.08368 0.00000 0.00000 0.00004 0.00004 2.08372 A78 2.09580 0.00000 0.00000 0.00000 0.00000 2.09581 A79 0.87502 -0.00002 0.00000 -0.00026 -0.00026 0.87476 A80 1.91388 0.00003 0.00000 0.00009 0.00009 1.91396 A81 1.85087 0.00001 0.00000 -0.00024 -0.00024 1.85064 A82 2.15665 0.00000 0.00000 -0.00037 -0.00037 2.15628 A83 1.85341 0.00000 0.00000 -0.00052 -0.00052 1.85289 A84 0.87618 -0.00003 0.00000 -0.00058 -0.00058 0.87560 A85 1.91155 0.00002 0.00000 -0.00019 -0.00019 1.91136 A86 2.16328 0.00000 0.00000 -0.00065 -0.00065 2.16263 D1 -0.00264 0.00002 0.00000 0.00128 0.00128 -0.00136 D2 2.66822 0.00001 0.00000 -0.00112 -0.00112 2.66710 D3 -2.23522 0.00000 0.00000 0.00026 0.00026 -2.23497 D4 -1.79851 0.00000 0.00000 0.00030 0.00030 -1.79821 D5 -1.80935 0.00002 0.00000 0.00031 0.00031 -1.80904 D6 -2.67267 0.00004 0.00000 0.00211 0.00211 -2.67056 D7 -0.00181 0.00003 0.00000 -0.00029 -0.00029 -0.00210 D8 1.37793 0.00002 0.00000 0.00109 0.00109 1.37902 D9 1.81464 0.00002 0.00000 0.00113 0.00113 1.81577 D10 1.80381 0.00003 0.00000 0.00114 0.00114 1.80494 D11 1.79250 0.00001 0.00000 0.00055 0.00055 1.79304 D12 -1.81983 0.00001 0.00000 -0.00185 -0.00185 -1.82169 D13 -0.44009 0.00000 0.00000 -0.00048 -0.00048 -0.44056 D14 -0.00338 0.00000 0.00000 -0.00043 -0.00043 -0.00381 D15 -0.01421 0.00001 0.00000 -0.00043 -0.00043 -0.01464 D16 2.23166 0.00001 0.00000 0.00055 0.00055 2.23220 D17 -1.38067 0.00001 0.00000 -0.00185 -0.00185 -1.38253 D18 -0.00093 0.00000 0.00000 -0.00048 -0.00048 -0.00140 D19 0.43578 0.00000 0.00000 -0.00043 -0.00043 0.43535 D20 0.42495 0.00001 0.00000 -0.00043 -0.00043 0.42452 D21 1.80003 0.00000 0.00000 0.00025 0.00025 1.80028 D22 -1.81230 0.00000 0.00000 -0.00215 -0.00215 -1.81445 D23 -0.43255 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0.00000 0.00064 0.00063 1.96845 D42 -2.18577 0.00000 0.00000 0.00037 0.00037 -2.18540 D43 -2.21559 0.00001 0.00000 0.00121 0.00121 -2.21437 D44 -0.08599 0.00000 0.00000 0.00095 0.00095 -0.08504 D45 2.69530 0.00001 0.00000 0.00015 0.00015 2.69545 D46 -1.45828 0.00000 0.00000 -0.00012 -0.00012 -1.45840 D47 -0.06900 -0.00001 0.00000 -0.00110 -0.00110 -0.07009 D48 3.09268 0.00000 0.00000 -0.00166 -0.00166 3.09102 D49 -1.55583 0.00000 0.00000 -0.00084 -0.00084 -1.55667 D50 -2.77802 0.00000 0.00000 0.00123 0.00123 -2.77679 D51 0.38366 0.00001 0.00000 0.00066 0.00066 0.38432 D52 2.01833 0.00002 0.00000 0.00148 0.00148 2.01982 D53 1.74152 0.00000 0.00000 -0.00047 -0.00047 1.74104 D54 -1.37999 0.00001 0.00000 -0.00104 -0.00104 -1.38103 D55 0.25469 0.00002 0.00000 -0.00022 -0.00022 0.25447 D56 1.86159 0.00000 0.00000 -0.00025 -0.00025 1.86134 D57 -1.25992 0.00001 0.00000 -0.00081 -0.00081 -1.26073 D58 0.37476 0.00001 0.00000 0.00001 0.00001 0.37476 D59 2.25006 -0.00001 0.00000 -0.00021 -0.00022 2.24985 D60 -0.87144 0.00000 0.00000 -0.00078 -0.00078 -0.87222 D61 0.76323 0.00001 0.00000 0.00004 0.00004 0.76327 D62 0.00180 0.00001 0.00000 0.00093 0.00093 0.00274 D63 -2.12713 0.00001 0.00000 0.00055 0.00055 -2.12658 D64 -1.96178 0.00001 0.00000 0.00080 0.00080 -1.96098 D65 2.19247 0.00001 0.00000 0.00042 0.00042 2.19288 D66 2.22016 -0.00001 0.00000 0.00020 0.00020 2.22036 D67 0.09123 -0.00001 0.00000 -0.00018 -0.00018 0.09104 D68 -2.69664 0.00002 0.00000 0.00059 0.00059 -2.69605 D69 1.45761 0.00002 0.00000 0.00021 0.00021 1.45782 D70 1.10208 0.00000 0.00000 0.00023 0.00023 1.10231 D71 -0.83759 0.00000 0.00000 0.00011 0.00011 -0.83748 D72 0.11772 0.00000 0.00000 0.00041 0.00041 0.11812 D73 -1.09456 0.00002 0.00000 0.00048 0.00048 -1.09407 D74 -3.04177 -0.00001 0.00000 0.00092 0.00092 -3.04086 D75 2.02914 0.00002 0.00000 0.00099 0.00099 2.03013 D76 0.08941 -0.00001 0.00000 -0.00006 -0.00006 0.08935 D77 -0.11926 0.00001 0.00000 0.00035 0.00035 -0.11891 D78 3.03981 0.00001 0.00000 0.00041 0.00041 3.04022 D79 -1.08960 -0.00001 0.00000 -0.00066 -0.00066 -1.09026 D80 1.08578 -0.00001 0.00000 0.00032 0.00032 1.08610 D81 -2.03834 -0.00001 0.00000 0.00038 0.00038 -2.03796 D82 0.11544 -0.00003 0.00000 -0.00069 -0.00069 0.11474 D83 2.33313 -0.00003 0.00000 -0.00042 -0.00042 2.33271 D84 0.27686 -0.00001 0.00000 0.00012 0.00012 0.27698 D85 2.96826 -0.00001 0.00000 -0.00040 -0.00040 2.96786 D86 0.91199 0.00001 0.00000 0.00013 0.00013 0.91212 D87 -2.33191 0.00003 0.00000 0.00030 0.00030 -2.33161 D88 -0.26529 0.00001 0.00000 -0.00037 -0.00037 -0.26566 D89 -2.97557 0.00000 0.00000 -0.00011 -0.00011 -2.97568 D90 -0.90896 -0.00001 0.00000 -0.00078 -0.00078 -0.90973 D91 2.15094 0.00003 0.00000 0.00021 0.00021 2.15115 D92 -0.64717 0.00003 0.00000 0.00097 0.00097 -0.64620 D93 1.40652 0.00003 0.00000 0.00098 0.00098 1.40750 D94 -2.69710 0.00003 0.00000 0.00065 0.00065 -2.69644 D95 -1.80054 0.00002 0.00000 -0.00048 -0.00048 -1.80102 D96 1.68453 0.00001 0.00000 0.00028 0.00028 1.68482 D97 -2.54497 0.00002 0.00000 0.00030 0.00030 -2.54467 D98 -0.36540 0.00002 0.00000 -0.00003 -0.00003 -0.36543 D99 3.13221 0.00000 0.00000 -0.00051 -0.00051 3.13170 D100 0.33410 0.00000 0.00000 0.00025 0.00025 0.33435 D101 2.38778 0.00000 0.00000 0.00027 0.00027 2.38805 D102 -1.71583 0.00000 0.00000 -0.00006 -0.00006 -1.71589 D103 -0.07988 -0.00001 0.00000 0.00009 0.00009 -0.07979 D104 -0.48867 0.00000 0.00000 -0.00027 -0.00027 -0.48894 D105 1.59018 -0.00001 0.00000 0.00071 0.00071 1.59089 D106 -0.60886 -0.00002 0.00000 -0.00080 -0.00080 -0.60966 D107 2.95523 0.00003 0.00000 0.00233 0.00233 2.95756 D108 -1.30251 0.00000 0.00000 0.00033 0.00033 -1.30218 D109 2.78163 -0.00001 0.00000 -0.00118 -0.00118 2.78045 D110 0.06254 0.00003 0.00000 0.00195 0.00195 0.06449 D111 -0.00091 0.00000 0.00000 -0.00047 -0.00047 -0.00138 D112 0.86710 0.00000 0.00000 0.00032 0.00032 0.86742 D113 -2.02661 0.00000 0.00000 -0.00053 -0.00053 -2.02715 D114 -0.86947 0.00001 0.00000 0.00003 0.00003 -0.86944 D115 -0.00146 0.00001 0.00000 0.00082 0.00082 -0.00064 D116 -2.89518 0.00002 0.00000 -0.00003 -0.00003 -2.89521 D117 2.02492 0.00000 0.00000 0.00047 0.00048 2.02539 D118 2.89293 0.00001 0.00000 0.00126 0.00126 2.89419 D119 -0.00078 0.00001 0.00000 0.00041 0.00041 -0.00037 D120 1.16955 -0.00001 0.00000 -0.00022 -0.00022 1.16933 D121 -1.03598 -0.00001 0.00000 -0.00058 -0.00058 -1.03656 D122 -3.04589 -0.00001 0.00000 -0.00031 -0.00031 -3.04620 D123 1.57839 -0.00001 0.00000 -0.00033 -0.00033 1.57806 D124 -0.62714 0.00000 0.00000 -0.00068 -0.00068 -0.62783 D125 -2.63705 0.00000 0.00000 -0.00042 -0.00042 -2.63747 D126 1.27213 -0.00001 0.00000 -0.00049 -0.00049 1.27164 D127 -0.93341 0.00000 0.00000 -0.00085 -0.00085 -0.93426 D128 -2.94331 0.00000 0.00000 -0.00058 -0.00058 -2.94389 D129 -0.57517 0.00000 0.00000 0.00140 0.00140 -0.57377 D130 -2.78070 0.00001 0.00000 0.00105 0.00105 -2.77966 D131 1.49258 0.00001 0.00000 0.00131 0.00131 1.49389 D132 2.97890 -0.00004 0.00000 -0.00102 -0.00102 2.97788 D133 0.77336 -0.00003 0.00000 -0.00138 -0.00138 0.77198 D134 -1.23654 -0.00003 0.00000 -0.00111 -0.00111 -1.23765 D135 -1.05849 0.00002 0.00000 0.00016 0.00016 -1.05833 D136 1.83346 0.00001 0.00000 0.00102 0.00102 1.83449 D137 -1.59196 0.00001 0.00000 0.00103 0.00103 -1.59093 D138 1.29999 0.00001 0.00000 0.00190 0.00190 1.30189 D139 0.61144 0.00000 0.00000 -0.00102 -0.00102 0.61042 D140 -2.77980 0.00000 0.00000 -0.00016 -0.00016 -2.77995 D141 -2.95946 0.00003 0.00000 0.00144 0.00144 -2.95802 D142 -0.06751 0.00003 0.00000 0.00230 0.00230 -0.06521 D143 0.00142 -0.00001 0.00000 -0.00147 -0.00147 -0.00004 D144 -2.20085 -0.00001 0.00000 -0.00164 -0.00164 -2.20250 D145 2.04379 -0.00001 0.00000 -0.00171 -0.00171 2.04208 D146 2.20495 0.00000 0.00000 -0.00087 -0.00087 2.20408 D147 0.00268 -0.00001 0.00000 -0.00105 -0.00105 0.00163 D148 -2.03587 0.00000 0.00000 -0.00111 -0.00111 -2.03698 D149 -2.03988 -0.00001 0.00000 -0.00143 -0.00143 -2.04131 D150 2.04103 -0.00002 0.00000 -0.00160 -0.00160 2.03943 D151 0.00248 -0.00002 0.00000 -0.00167 -0.00167 0.00082 D152 1.34415 -0.00001 0.00000 0.00064 0.00064 1.34479 D153 0.77006 0.00001 0.00000 0.00092 0.00092 0.77099 D154 0.39188 -0.00001 0.00000 0.00089 0.00089 0.39277 D155 -0.87031 -0.00001 0.00000 0.00027 0.00027 -0.87004 D156 -1.44440 0.00001 0.00000 0.00056 0.00056 -1.44384 D157 -1.82258 0.00000 0.00000 0.00052 0.00052 -1.82206 D158 -2.93242 -0.00001 0.00000 0.00062 0.00062 -2.93179 D159 2.77668 0.00002 0.00000 0.00091 0.00091 2.77759 D160 2.39850 0.00000 0.00000 0.00088 0.00088 2.39937 D161 -1.16914 0.00000 0.00000 -0.00008 -0.00008 -1.16922 D162 1.03620 -0.00001 0.00000 -0.00019 -0.00019 1.03601 D163 3.04592 -0.00001 0.00000 -0.00017 -0.00017 3.04576 D164 -1.27455 0.00001 0.00000 -0.00025 -0.00025 -1.27481 D165 0.93079 0.00000 0.00000 -0.00037 -0.00037 0.93042 D166 2.94051 0.00000 0.00000 -0.00034 -0.00034 2.94017 D167 0.57240 0.00003 0.00000 0.00124 0.00124 0.57365 D168 2.77775 0.00001 0.00000 0.00113 0.00113 2.77888 D169 -1.49571 0.00002 0.00000 0.00116 0.00115 -1.49456 D170 -2.97523 -0.00001 0.00000 -0.00162 -0.00162 -2.97684 D171 -0.76988 -0.00002 0.00000 -0.00173 -0.00173 -0.77161 D172 1.23984 -0.00002 0.00000 -0.00170 -0.00170 1.23814 D173 1.43571 0.00002 0.00000 0.00099 0.00099 1.43670 D174 0.86223 0.00001 0.00000 0.00124 0.00124 0.86348 D175 1.81432 -0.00001 0.00000 0.00046 0.00046 1.81478 D176 -0.77794 0.00002 0.00000 0.00090 0.00090 -0.77704 D177 -1.35142 0.00001 0.00000 0.00115 0.00115 -1.35026 D178 -0.39933 -0.00001 0.00000 0.00037 0.00037 -0.39896 D179 -2.78514 0.00002 0.00000 0.00114 0.00114 -2.78400 D180 2.92457 0.00001 0.00000 0.00139 0.00139 2.92596 D181 -2.40653 -0.00001 0.00000 0.00061 0.00061 -2.40593 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002857 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-1.276664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383886 -0.686095 -1.140217 2 6 0 0.374618 0.687045 -1.143061 3 6 0 1.423879 1.153554 -0.207022 4 8 0 1.961482 0.013952 0.392481 5 6 0 1.440430 -1.135148 -0.203861 6 8 0 1.796165 2.251132 0.068013 7 8 0 1.828945 -2.226386 0.073704 8 1 0 0.077529 -1.323345 -1.934389 9 1 0 0.061440 1.317095 -1.940358 10 6 0 -2.309829 0.679037 -0.653127 11 6 0 -1.365484 -1.370884 0.116238 12 6 0 -0.937918 -0.777754 1.447604 13 6 0 -1.389377 1.354471 0.104419 14 6 0 -0.951610 0.780926 1.440880 15 6 0 -2.297882 -0.718253 -0.646804 16 1 0 -2.870098 1.197413 -1.407468 17 1 0 -1.227600 -2.430395 0.007206 18 1 0 0.017587 -1.166254 1.764412 19 1 0 -1.663136 -1.125450 2.175564 20 1 0 -1.269311 2.415078 -0.014463 21 1 0 -0.002830 1.189357 1.752617 22 1 0 -1.682237 1.122320 2.166411 23 1 0 -2.849407 -1.253002 -1.396143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373173 0.000000 3 C 2.310140 1.481468 0.000000 4 O 2.308255 2.308480 1.395390 0.000000 5 C 1.481451 2.310506 2.288764 1.395547 0.000000 6 O 3.475867 2.435953 1.191184 2.266624 3.415751 7 O 2.436042 3.476156 3.415682 2.266782 1.191128 8 H 1.063320 2.180855 3.306279 3.279018 2.210801 9 H 2.181046 1.063356 2.210755 3.278792 3.306135 10 C 3.058911 2.728801 3.790085 4.447441 4.190172 11 C 2.260069 2.974703 3.775954 3.614248 2.833935 12 C 2.907299 3.252680 3.470709 3.185374 2.917466 13 C 2.976154 2.261271 2.837565 3.620529 3.781673 14 C 3.255420 2.905933 2.915027 3.189592 3.478271 15 C 2.726970 3.059965 4.189102 4.445045 3.787476 16 H 3.769275 3.295235 4.458838 5.290044 5.046797 17 H 2.637433 3.688990 4.463287 4.036523 2.973314 18 H 2.966749 3.466350 3.353464 2.655901 2.428898 19 H 3.921446 4.295445 4.516662 4.197080 3.910739 20 H 3.690211 2.638624 2.980234 4.045866 4.470198 21 H 3.469201 2.963061 2.424245 2.662718 3.363648 22 H 4.298025 3.920806 3.909235 4.201428 4.523870 23 H 3.292577 3.771229 5.046433 5.286681 4.454001 6 7 8 9 10 6 O 0.000000 7 O 4.477642 0.000000 8 H 4.442995 2.813427 0.000000 9 H 2.813405 4.442609 2.640495 0.000000 10 C 4.455414 5.108739 3.369071 2.772543 0.000000 11 C 4.808051 3.307275 2.507911 3.673000 2.384509 12 C 4.307277 3.411989 3.573049 4.106749 2.901283 13 C 3.309533 4.814674 3.671410 2.507465 1.370153 14 C 3.405369 4.317937 4.108470 3.570226 2.498000 15 C 5.107782 4.452448 2.768860 3.373770 1.397355 16 H 5.006134 5.999773 3.914125 2.981981 1.073148 17 H 5.573469 3.064068 2.588188 4.415689 3.357950 18 H 4.209470 2.695068 3.702620 4.460298 3.829680 19 H 5.273504 4.221908 4.467750 5.087337 3.416998 20 H 3.070964 5.581232 4.413151 2.585640 2.122360 21 H 2.683587 4.223914 4.462526 3.695742 3.371983 22 H 4.216251 5.284095 5.088675 4.465859 2.922356 23 H 6.000337 4.999490 2.976846 3.921045 2.139156 11 12 13 14 15 11 C 0.000000 12 C 1.518931 0.000000 13 C 2.725486 2.560145 0.000000 14 C 2.560518 1.558755 1.518790 0.000000 15 C 1.370229 2.497917 2.384514 2.901450 0.000000 16 H 3.343904 3.973164 2.122028 3.459356 2.139116 17 H 1.073994 2.211308 3.789570 3.527631 2.122419 18 H 2.161304 1.079023 3.330042 2.198983 3.372842 19 H 2.095151 1.084785 3.242621 2.163400 2.921382 20 H 3.789438 3.527270 1.073981 2.211201 3.357913 21 H 3.330074 2.199306 2.160169 1.078971 3.829290 22 H 3.243394 2.163556 2.095583 1.084786 3.417734 23 H 2.122079 3.459269 3.343993 3.973310 1.073147 16 17 18 19 20 16 H 0.000000 17 H 4.226120 0.000000 18 H 4.897598 2.497262 0.000000 19 H 4.437405 2.567947 1.730763 0.000000 20 H 2.446568 4.845702 4.200767 4.181705 0.000000 21 H 4.267016 4.201086 2.355729 2.879901 2.495783 22 H 3.766864 4.182182 2.878989 2.247869 2.568646 23 H 2.450528 2.446610 4.268054 3.765713 4.226175 21 22 23 21 H 0.000000 22 H 1.730933 0.000000 23 H 4.897224 4.438043 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 0.387411 -0.687642 -1.141669 2 6 0 0.384680 0.685528 -1.143471 3 6 0 1.434858 1.146326 -0.205634 4 8 0 1.966207 0.003723 0.393733 5 6 0 1.440515 -1.142431 -0.204207 6 8 0 1.811983 2.241911 0.070755 7 8 0 1.823452 -2.235716 0.073054 8 1 0 0.079120 -1.322822 -1.936749 9 1 0 0.075602 1.317668 -1.940713 10 6 0 -2.300446 0.689922 -0.657232 11 6 0 -1.366927 -1.365055 0.111856 12 6 0 -0.938378 -0.774979 1.444263 13 6 0 -1.377837 1.360392 0.102096 14 6 0 -0.944645 0.783753 1.438717 15 6 0 -2.295157 -0.707413 -0.651966 16 1 0 -2.857204 1.211532 -1.411944 17 1 0 -1.233935 -2.425127 0.002200 18 1 0 0.014830 -1.168263 1.762085 19 1 0 -1.666245 -1.119774 2.170959 20 1 0 -1.252562 2.420506 -0.015806 21 1 0 0.005637 1.187427 1.752070 22 1 0 -1.674638 1.128068 2.163505 23 1 0 -2.848187 -1.238961 -1.402471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023429 0.9008158 0.6866325 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2893402642 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) 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=46074925. SCF Done: E(RHF) = -605.603590171 A.U. after 10 cycles Convg = 0.8478D-08 -V/T = 2.0019 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 -0.000077403 -0.000098317 0.000096777 2 6 0.000011199 0.000099557 0.000076864 3 6 0.000078763 0.000148841 -0.000071410 4 8 -0.000040224 -0.000077437 -0.000056395 5 6 0.000040961 0.000005470 0.000065288 6 8 -0.000048582 0.000044716 0.000011837 7 8 -0.000055563 -0.000074569 0.000006482 8 1 -0.000011220 -0.000034701 0.000019975 9 1 -0.000073844 0.000001078 0.000050739 10 6 0.000006194 0.000108888 0.000028864 11 6 0.000014548 -0.000004612 -0.000061817 12 6 -0.000025848 -0.000027487 0.000069651 13 6 0.000059714 -0.000026725 -0.000088446 14 6 -0.000009835 0.000032472 -0.000018053 15 6 0.000031220 -0.000092752 0.000029931 16 1 0.000012155 -0.000001737 -0.000007507 17 1 0.000038513 0.000014171 -0.000012912 18 1 0.000025960 -0.000008345 -0.000137136 19 1 -0.000002235 0.000005954 0.000004031 20 1 0.000018040 -0.000006423 -0.000004974 21 1 -0.000008792 -0.000009670 0.000021857 22 1 -0.000003250 0.000000052 -0.000010515 23 1 0.000019528 0.000001575 -0.000013132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148841 RMS 0.000051728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120250 RMS 0.000016041 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 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02607 0.00394 0.00970 0.01359 0.01413 Eigenvalues --- 0.01630 0.02004 0.02112 0.02395 0.02692 Eigenvalues --- 0.02767 0.02799 0.03008 0.03068 0.03180 Eigenvalues --- 0.03216 0.03452 0.03538 0.03761 0.04001 Eigenvalues --- 0.04207 0.04225 0.04537 0.04939 0.05259 Eigenvalues --- 0.05621 0.06231 0.06432 0.07123 0.07395 Eigenvalues --- 0.07632 0.08018 0.08697 0.09396 0.10165 Eigenvalues --- 0.11261 0.12181 0.13527 0.14760 0.16530 Eigenvalues --- 0.17411 0.18992 0.20666 0.22537 0.25541 Eigenvalues --- 0.26731 0.28582 0.29142 0.29380 0.30390 Eigenvalues --- 0.31684 0.32437 0.33436 0.34316 0.35439 Eigenvalues --- 0.35463 0.36873 0.36875 0.36969 0.38787 Eigenvalues --- 0.46663 0.90262 0.91510 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R6 R24 1 -0.35376 -0.32217 -0.23409 -0.20820 -0.17233 R19 R23 D2 D6 R1 1 -0.16514 -0.15422 -0.14453 0.12823 0.12419 RFO step: Lambda0=8.211789221D-08 Lambda=-7.28257327D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020255 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59492 0.00012 0.00000 0.00001 0.00001 2.59493 R2 2.79954 -0.00002 0.00000 -0.00005 -0.00005 2.79948 R3 2.00938 0.00001 0.00000 0.00001 0.00001 2.00939 R4 4.27091 -0.00002 0.00000 -0.00023 -0.00023 4.27068 R5 5.15323 -0.00003 0.00000 -0.00052 -0.00052 5.15271 R6 4.98403 -0.00003 0.00000 -0.00092 -0.00092 4.98310 R7 2.79957 -0.00001 0.00000 -0.00008 -0.00008 2.79949 R8 2.00945 0.00000 0.00000 -0.00006 -0.00006 2.00939 R9 5.15669 -0.00002 0.00000 -0.00010 -0.00010 5.15658 R10 4.27318 -0.00003 0.00000 0.00057 0.00057 4.27375 R11 4.98628 -0.00003 0.00000 0.00038 0.00038 4.98665 R12 2.63690 0.00009 0.00000 0.00022 0.00022 2.63713 R13 2.25101 0.00001 0.00000 0.00002 0.00002 2.25103 R14 4.58116 0.00000 0.00000 0.00022 0.00022 4.58138 R15 2.63720 0.00001 0.00000 0.00002 0.00002 2.63722 R16 5.01893 0.00000 0.00000 -0.00057 -0.00057 5.01836 R17 5.03181 0.00002 0.00000 0.00016 0.00016 5.03196 R18 2.25091 0.00004 0.00000 0.00002 0.00002 2.25093 R19 5.35536 -0.00002 0.00000 -0.00026 -0.00026 5.35510 R20 4.58995 -0.00003 0.00000 -0.00129 -0.00129 4.58866 R21 5.07124 0.00002 0.00000 -0.00051 -0.00051 5.07074 R22 5.09294 -0.00001 0.00000 -0.00169 -0.00169 5.09125 R23 4.73927 -0.00003 0.00000 -0.00103 -0.00103 4.73823 R24 4.73842 -0.00004 0.00000 -0.00099 -0.00099 4.73743 R25 2.58921 -0.00003 0.00000 -0.00025 -0.00025 2.58896 R26 2.64062 0.00009 0.00000 0.00034 0.00034 2.64096 R27 2.02796 0.00000 0.00000 0.00000 0.00000 2.02795 R28 2.87036 -0.00001 0.00000 -0.00005 -0.00005 2.87031 R29 2.58936 -0.00003 0.00000 -0.00022 -0.00022 2.58914 R30 2.02956 0.00000 0.00000 -0.00002 -0.00002 2.02954 R31 2.94562 0.00005 0.00000 0.00009 0.00009 2.94571 R32 2.03906 -0.00002 0.00000 -0.00001 -0.00001 2.03905 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.87010 -0.00001 0.00000 -0.00005 -0.00005 2.87005 R35 2.02953 0.00001 0.00000 0.00000 0.00000 2.02953 R36 2.03896 0.00001 0.00000 -0.00001 -0.00001 2.03895 R37 2.04995 0.00000 0.00000 -0.00001 -0.00001 2.04994 R38 2.02795 0.00000 0.00000 0.00000 0.00000 2.02795 A1 1.88518 0.00001 0.00000 0.00005 0.00005 1.88523 A2 2.20905 0.00001 0.00000 0.00017 0.00017 2.20922 A3 1.87435 0.00000 0.00000 0.00013 0.00013 1.87448 A4 1.57633 0.00000 0.00000 0.00008 0.00008 1.57640 A5 2.28912 0.00000 0.00000 0.00024 0.00024 2.28936 A6 2.08965 -0.00001 0.00000 -0.00005 -0.00005 2.08960 A7 2.19373 0.00000 0.00000 0.00000 0.00000 2.19373 A8 1.53110 0.00000 0.00000 -0.00007 -0.00007 1.53103 A9 1.41490 0.00000 0.00000 -0.00035 -0.00035 1.41455 A10 1.32074 -0.00001 0.00000 -0.00052 -0.00052 1.32022 A11 0.81290 0.00000 0.00000 0.00011 0.00011 0.81301 A12 1.88473 0.00001 0.00000 0.00018 0.00018 1.88491 A13 2.20935 0.00000 0.00000 0.00017 0.00017 2.20952 A14 1.57413 -0.00001 0.00000 -0.00001 -0.00001 1.57412 A15 1.87472 -0.00001 0.00000 -0.00010 -0.00010 1.87463 A16 2.28922 0.00000 0.00000 -0.00012 -0.00012 2.28910 A17 2.08950 0.00000 0.00000 0.00016 0.00016 2.08966 A18 2.19473 0.00001 0.00000 -0.00010 -0.00010 2.19462 A19 1.68202 0.00001 0.00000 -0.00010 -0.00010 1.68192 A20 1.53558 0.00000 0.00000 -0.00021 -0.00021 1.53536 A21 1.41682 -0.00001 0.00000 -0.00086 -0.00086 1.41595 A22 1.31726 0.00000 0.00000 -0.00064 -0.00064 1.31663 A23 0.81238 0.00000 0.00000 -0.00004 -0.00004 0.81234 A24 1.86205 -0.00005 0.00000 -0.00029 -0.00029 1.86176 A25 2.28815 -0.00001 0.00000 0.00004 0.00004 2.28818 A26 1.66953 -0.00001 0.00000 -0.00002 -0.00002 1.66951 A27 2.13283 0.00006 0.00000 0.00025 0.00025 2.13307 A28 1.92307 0.00005 0.00000 0.00026 0.00026 1.92333 A29 1.87849 0.00001 0.00000 0.00007 0.00007 1.87856 A30 1.88212 0.00001 0.00000 -0.00013 -0.00013 1.88198 A31 0.91771 0.00001 0.00000 0.00005 0.00005 0.91775 A32 1.86166 -0.00002 0.00000 -0.00017 -0.00017 1.86149 A33 2.28843 -0.00002 0.00000 -0.00011 -0.00011 2.28832 A34 1.66925 -0.00001 0.00000 0.00003 0.00003 1.66928 A35 2.13293 0.00004 0.00000 0.00027 0.00027 2.13321 A36 1.97132 -0.00001 0.00000 0.00013 0.00013 1.97145 A37 1.79304 -0.00002 0.00000 -0.00030 -0.00030 1.79275 A38 0.83308 -0.00001 0.00000 0.00006 0.00006 0.83313 A39 1.56613 0.00000 0.00000 -0.00015 -0.00015 1.56598 A40 1.96706 0.00000 0.00000 -0.00031 -0.00031 1.96675 A41 2.07681 0.00000 0.00000 0.00002 0.00002 2.07683 A42 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A43 2.08365 0.00000 0.00000 -0.00008 -0.00008 2.08357 A44 1.72246 0.00000 0.00000 -0.00012 -0.00012 1.72235 A45 0.84514 0.00000 0.00000 0.00007 0.00007 0.84521 A46 1.35699 0.00001 0.00000 -0.00014 -0.00014 1.35684 A47 2.17879 0.00000 0.00000 -0.00007 -0.00007 2.17871 A48 1.51425 -0.00001 0.00000 -0.00039 -0.00039 1.51386 A49 2.14996 0.00000 0.00000 -0.00003 -0.00003 2.14993 A50 1.49790 0.00001 0.00000 -0.00007 -0.00007 1.49783 A51 1.43217 -0.00001 0.00000 -0.00047 -0.00047 1.43170 A52 2.08709 -0.00001 0.00000 0.00009 0.00009 2.08719 A53 2.02425 0.00000 0.00000 0.00002 0.00002 2.02427 A54 2.09520 0.00001 0.00000 0.00014 0.00014 2.09534 A55 1.96516 0.00001 0.00000 0.00003 0.00003 1.96519 A56 1.94553 -0.00002 0.00000 -0.00012 -0.00012 1.94541 A57 1.84923 0.00000 0.00000 0.00008 0.00008 1.84931 A58 1.94881 0.00001 0.00000 -0.00002 -0.00002 1.94879 A59 1.89392 -0.00001 0.00000 -0.00002 -0.00002 1.89390 A60 1.85415 0.00001 0.00000 0.00005 0.00005 1.85420 A61 1.72049 0.00000 0.00000 -0.00009 -0.00009 1.72040 A62 1.50122 0.00000 0.00000 -0.00035 -0.00035 1.50086 A63 2.14740 0.00001 0.00000 0.00003 0.00003 2.14743 A64 1.43010 0.00000 0.00000 -0.00001 -0.00001 1.43009 A65 2.08747 -0.00001 0.00000 0.00005 0.00005 2.08752 A66 2.09523 0.00001 0.00000 0.00012 0.00012 2.09535 A67 2.02429 0.00000 0.00000 -0.00001 -0.00001 2.02428 A68 1.96486 0.00001 0.00000 0.00005 0.00005 1.96491 A69 1.94932 0.00001 0.00000 -0.00001 -0.00001 1.94931 A70 1.89413 -0.00001 0.00000 0.00003 0.00003 1.89416 A71 1.94415 -0.00001 0.00000 -0.00009 -0.00009 1.94406 A72 1.84996 0.00000 0.00000 -0.00003 -0.00003 1.84993 A73 1.85447 0.00000 0.00000 0.00006 0.00006 1.85454 A74 1.56659 0.00000 0.00000 0.00008 0.00008 1.56668 A75 1.96595 -0.00001 0.00000 -0.00038 -0.00038 1.96556 A76 2.07671 0.00001 0.00000 0.00004 0.00004 2.07676 A77 2.08372 0.00000 0.00000 -0.00008 -0.00008 2.08364 A78 2.09581 -0.00001 0.00000 -0.00003 -0.00003 2.09578 A79 0.87476 0.00002 0.00000 0.00029 0.00029 0.87505 A80 1.91396 0.00001 0.00000 0.00026 0.00026 1.91423 A81 1.85064 0.00002 0.00000 0.00036 0.00036 1.85100 A82 2.15628 0.00002 0.00000 0.00036 0.00036 2.15664 A83 1.85289 0.00001 0.00000 0.00007 0.00007 1.85295 A84 0.87560 0.00003 0.00000 0.00014 0.00014 0.87574 A85 1.91136 -0.00001 0.00000 -0.00001 -0.00001 1.91135 A86 2.16263 0.00000 0.00000 0.00003 0.00003 2.16266 D1 -0.00136 0.00000 0.00000 -0.00002 -0.00002 -0.00138 D2 2.66710 0.00001 0.00000 0.00116 0.00116 2.66826 D3 -2.23497 0.00000 0.00000 0.00005 0.00005 -2.23491 D4 -1.79821 -0.00001 0.00000 0.00007 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0.00000 0.00000 -0.00023 -0.00023 0.00059 D152 1.34479 0.00002 0.00000 0.00005 0.00005 1.34484 D153 0.77099 0.00001 0.00000 -0.00012 -0.00012 0.77087 D154 0.39277 -0.00001 0.00000 -0.00043 -0.00043 0.39234 D155 -0.87004 0.00002 0.00000 0.00012 0.00012 -0.86991 D156 -1.44384 0.00001 0.00000 -0.00004 -0.00004 -1.44388 D157 -1.82206 -0.00001 0.00000 -0.00036 -0.00036 -1.82242 D158 -2.93179 0.00001 0.00000 0.00012 0.00012 -2.93167 D159 2.77759 0.00000 0.00000 -0.00005 -0.00005 2.77754 D160 2.39937 -0.00002 0.00000 -0.00036 -0.00036 2.39901 D161 -1.16922 -0.00001 0.00000 0.00016 0.00016 -1.16906 D162 1.03601 0.00000 0.00000 0.00011 0.00011 1.03612 D163 3.04576 0.00000 0.00000 0.00012 0.00012 3.04588 D164 -1.27481 0.00000 0.00000 0.00030 0.00030 -1.27450 D165 0.93042 0.00001 0.00000 0.00025 0.00025 0.93068 D166 2.94017 0.00000 0.00000 0.00026 0.00026 2.94044 D167 0.57365 0.00000 0.00000 -0.00013 -0.00013 0.57352 D168 2.77888 0.00001 0.00000 -0.00018 -0.00018 2.77869 D169 -1.49456 0.00000 0.00000 -0.00017 -0.00017 -1.49473 D170 -2.97684 0.00000 0.00000 0.00031 0.00031 -2.97653 D171 -0.77161 0.00000 0.00000 0.00026 0.00026 -0.77135 D172 1.23814 0.00000 0.00000 0.00027 0.00027 1.23841 D173 1.43670 0.00001 0.00000 -0.00008 -0.00008 1.43662 D174 0.86348 -0.00001 0.00000 -0.00012 -0.00012 0.86336 D175 1.81478 0.00002 0.00000 0.00005 0.00005 1.81482 D176 -0.77704 0.00001 0.00000 -0.00006 -0.00006 -0.77710 D177 -1.35026 -0.00001 0.00000 -0.00011 -0.00011 -1.35037 D178 -0.39896 0.00001 0.00000 0.00006 0.00006 -0.39890 D179 -2.78400 0.00001 0.00000 -0.00001 -0.00001 -2.78402 D180 2.92596 -0.00001 0.00000 -0.00006 -0.00006 2.92590 D181 -2.40593 0.00002 0.00000 0.00011 0.00011 -2.40581 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-3.230847D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3732 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4815 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0633 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2601 -DE/DX = 0.0 ! ! R5 R(1,15) 2.727 -DE/DX = 0.0 ! ! R6 R(1,17) 2.6374 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4815 -DE/DX = 0.0 ! ! R8 R(2,9) 1.0634 -DE/DX = 0.0 ! ! R9 R(2,10) 2.7288 -DE/DX = 0.0 ! ! R10 R(2,13) 2.2613 -DE/DX = 0.0 ! ! R11 R(2,20) 2.6386 -DE/DX = 0.0 ! ! R12 R(3,4) 1.3954 -DE/DX = 0.0001 ! ! R13 R(3,6) 1.1912 -DE/DX = 0.0 ! ! R14 R(3,21) 2.4242 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R16 R(4,18) 2.6559 -DE/DX = 0.0 ! ! R17 R(4,21) 2.6627 -DE/DX = 0.0 ! ! R18 R(5,7) 1.1911 -DE/DX = 0.0 ! ! R19 R(5,11) 2.8339 -DE/DX = 0.0 ! ! R20 R(5,18) 2.4289 -DE/DX = 0.0 ! ! R21 R(6,21) 2.6836 -DE/DX = 0.0 ! ! R22 R(7,18) 2.6951 -DE/DX = 0.0 ! ! R23 R(8,11) 2.5079 -DE/DX = 0.0 ! ! R24 R(9,13) 2.5075 -DE/DX = 0.0 ! ! R25 R(10,13) 1.3702 -DE/DX = 0.0 ! ! R26 R(10,15) 1.3974 -DE/DX = 0.0001 ! ! R27 R(10,16) 1.0731 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5189 -DE/DX = 0.0 ! ! R29 R(11,15) 1.3702 -DE/DX = 0.0 ! ! R30 R(11,17) 1.074 -DE/DX = 0.0 ! ! R31 R(12,14) 1.5588 -DE/DX = 0.0 ! ! R32 R(12,18) 1.079 -DE/DX = 0.0 ! ! R33 R(12,19) 1.0848 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5188 -DE/DX = 0.0 ! ! R35 R(13,20) 1.074 -DE/DX = 0.0 ! ! R36 R(14,21) 1.079 -DE/DX = 0.0 ! ! R37 R(14,22) 1.0848 -DE/DX = 0.0 ! ! R38 R(15,23) 1.0731 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.0129 -DE/DX = 0.0 ! ! A2 A(2,1,8) 126.5694 -DE/DX = 0.0 ! ! A3 A(2,1,11) 107.3924 -DE/DX = 0.0 ! ! A4 A(2,1,15) 90.3168 -DE/DX = 0.0 ! ! A5 A(2,1,17) 131.1569 -DE/DX = 0.0 ! ! A6 A(5,1,8) 119.7281 -DE/DX = 0.0 ! ! A7 A(5,1,15) 125.6916 -DE/DX = 0.0 ! ! A8 A(5,1,17) 87.7254 -DE/DX = 0.0 ! ! A9 A(8,1,15) 81.0678 -DE/DX = 0.0 ! ! A10 A(8,1,17) 75.6726 -DE/DX = 0.0 ! ! A11 A(15,1,17) 46.5758 -DE/DX = 0.0 ! ! A12 A(1,2,3) 107.987 -DE/DX = 0.0 ! ! A13 A(1,2,9) 126.5866 -DE/DX = 0.0 ! ! A14 A(1,2,10) 90.191 -DE/DX = 0.0 ! ! A15 A(1,2,13) 107.4138 -DE/DX = 0.0 ! ! A16 A(1,2,20) 131.1629 -DE/DX = 0.0 ! ! A17 A(3,2,9) 119.7198 -DE/DX = 0.0 ! ! A18 A(3,2,10) 125.7486 -DE/DX = 0.0 ! ! A19 A(3,2,13) 96.3728 -DE/DX = 0.0 ! ! A20 A(3,2,20) 87.9821 -DE/DX = 0.0 ! ! A21 A(9,2,10) 81.1775 -DE/DX = 0.0 ! ! A22 A(9,2,20) 75.4737 -DE/DX = 0.0 ! ! A23 A(10,2,20) 46.5461 -DE/DX = 0.0 ! ! A24 A(2,3,4) 106.6876 -DE/DX = 0.0 ! ! A25 A(2,3,6) 131.1012 -DE/DX = 0.0 ! ! A26 A(2,3,21) 95.6569 -DE/DX = 0.0 ! ! A27 A(4,3,6) 122.2019 -DE/DX = 0.0001 ! ! A28 A(3,4,5) 110.1836 -DE/DX = 0.0 ! ! A29 A(3,4,18) 107.6293 -DE/DX = 0.0 ! ! A30 A(5,4,21) 107.8374 -DE/DX = 0.0 ! ! A31 A(18,4,21) 52.5806 -DE/DX = 0.0 ! ! A32 A(1,5,4) 106.6652 -DE/DX = 0.0 ! ! A33 A(1,5,7) 131.1174 -DE/DX = 0.0 ! ! A34 A(1,5,18) 95.6407 -DE/DX = 0.0 ! ! A35 A(4,5,7) 122.2079 -DE/DX = 0.0 ! ! A36 A(4,5,11) 112.9485 -DE/DX = 0.0 ! ! A37 A(7,5,11) 102.7337 -DE/DX = 0.0 ! ! A38 A(11,5,18) 47.7318 -DE/DX = 0.0 ! ! A39 A(2,10,15) 89.7328 -DE/DX = 0.0 ! ! A40 A(2,10,16) 112.7042 -DE/DX = 0.0 ! ! A41 A(13,10,15) 118.9925 -DE/DX = 0.0 ! ! A42 A(13,10,16) 120.0824 -DE/DX = 0.0 ! ! A43 A(15,10,16) 119.3842 -DE/DX = 0.0 ! ! A44 A(1,11,12) 98.6899 -DE/DX = 0.0 ! ! A45 A(5,11,8) 48.4228 -DE/DX = 0.0 ! ! A46 A(5,11,12) 77.7495 -DE/DX = 0.0 ! ! A47 A(5,11,15) 124.8354 -DE/DX = 0.0 ! ! A48 A(5,11,17) 86.7599 -DE/DX = 0.0 ! ! A49 A(8,11,12) 123.1838 -DE/DX = 0.0 ! ! A50 A(8,11,15) 85.8234 -DE/DX = 0.0 ! ! A51 A(8,11,17) 82.0575 -DE/DX = 0.0 ! ! A52 A(12,11,15) 119.5817 -DE/DX = 0.0 ! ! A53 A(12,11,17) 115.9809 -DE/DX = 0.0 ! ! A54 A(15,11,17) 120.0462 -DE/DX = 0.0 ! ! A55 A(11,12,14) 112.5953 -DE/DX = 0.0 ! ! A56 A(11,12,18) 111.4705 -DE/DX = 0.0 ! ! A57 A(11,12,19) 105.9531 -DE/DX = 0.0 ! ! A58 A(14,12,18) 111.6586 -DE/DX = 0.0 ! ! A59 A(14,12,19) 108.5135 -DE/DX = 0.0 ! ! A60 A(18,12,19) 106.2349 -DE/DX = 0.0 ! ! A61 A(2,13,14) 98.5768 -DE/DX = 0.0 ! ! A62 A(9,13,10) 86.0134 -DE/DX = 0.0 ! ! A63 A(9,13,14) 123.0368 -DE/DX = 0.0 ! ! A64 A(9,13,20) 81.9387 -DE/DX = 0.0 ! ! A65 A(10,13,14) 119.6032 -DE/DX = 0.0 ! ! A66 A(10,13,20) 120.0481 -DE/DX = 0.0 ! ! A67 A(14,13,20) 115.9834 -DE/DX = 0.0 ! ! A68 A(12,14,13) 112.5781 -DE/DX = 0.0 ! ! A69 A(12,14,21) 111.6878 -DE/DX = 0.0 ! ! A70 A(12,14,22) 108.5255 -DE/DX = 0.0 ! ! A71 A(13,14,21) 111.3917 -DE/DX = 0.0 ! ! A72 A(13,14,22) 105.9951 -DE/DX = 0.0 ! ! A73 A(21,14,22) 106.2535 -DE/DX = 0.0 ! ! A74 A(1,15,10) 89.7592 -DE/DX = 0.0 ! ! A75 A(1,15,23) 112.6405 -DE/DX = 0.0 ! ! A76 A(10,15,11) 118.9868 -DE/DX = 0.0 ! ! A77 A(10,15,23) 119.3881 -DE/DX = 0.0 ! ! A78 A(11,15,23) 120.0809 -DE/DX = 0.0 ! ! A79 A(4,18,7) 50.1202 -DE/DX = 0.0 ! ! A80 A(4,18,12) 109.6621 -DE/DX = 0.0 ! ! A81 A(5,18,12) 106.0338 -DE/DX = 0.0 ! ! A82 A(7,18,12) 123.5458 -DE/DX = 0.0 ! ! A83 A(3,21,14) 106.1627 -DE/DX = 0.0 ! ! A84 A(4,21,6) 50.1679 -DE/DX = 0.0 ! ! A85 A(4,21,14) 109.5127 -DE/DX = 0.0 ! ! A86 A(6,21,14) 123.9096 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0778 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 152.8134 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -128.0541 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -103.0299 -DE/DX = 0.0 ! ! D5 D(5,1,2,20) -103.6505 -DE/DX = 0.0 ! ! D6 D(8,1,2,3) -153.0116 -DE/DX = 0.0 ! ! D7 D(8,1,2,9) -0.1205 -DE/DX = 0.0 ! ! D8 D(8,1,2,10) 79.0121 -DE/DX = 0.0 ! ! D9 D(8,1,2,13) 104.0362 -DE/DX = 0.0 ! ! D10 D(8,1,2,20) 103.4157 -DE/DX = 0.0 ! ! D11 D(11,1,2,3) 102.7338 -DE/DX = 0.0 ! ! D12 D(11,1,2,9) -104.375 -DE/DX = 0.0 ! ! D13 D(11,1,2,10) -25.2425 -DE/DX = 0.0 ! ! D14 D(11,1,2,13) -0.2183 -DE/DX = 0.0 ! ! D15 D(11,1,2,20) -0.8389 -DE/DX = 0.0 ! ! D16 D(15,1,2,3) 127.8959 -DE/DX = 0.0 ! ! D17 D(15,1,2,9) -79.2129 -DE/DX = 0.0 ! ! D18 D(15,1,2,10) -0.0804 -DE/DX = 0.0 ! ! D19 D(15,1,2,13) 24.9438 -DE/DX = 0.0 ! ! D20 D(15,1,2,20) 24.3232 -DE/DX = 0.0 ! ! D21 D(17,1,2,3) 103.1487 -DE/DX = 0.0 ! ! D22 D(17,1,2,9) -103.9601 -DE/DX = 0.0 ! ! D23 D(17,1,2,10) -24.8276 -DE/DX = 0.0 ! ! D24 D(17,1,2,13) 0.1966 -DE/DX = 0.0 ! ! D25 D(17,1,2,20) -0.424 -DE/DX = 0.0 ! ! D26 D(2,1,5,4) 4.1436 -DE/DX = 0.0 ! ! D27 D(2,1,5,7) -176.9848 -DE/DX = 0.0 ! ! D28 D(2,1,5,18) 88.7973 -DE/DX = 0.0 ! ! D29 D(8,1,5,4) 159.2567 -DE/DX = 0.0 ! ! D30 D(8,1,5,7) -21.8717 -DE/DX = 0.0 ! ! D31 D(8,1,5,18) -116.0895 -DE/DX = 0.0 ! ! D32 D(15,1,5,4) -99.787 -DE/DX = 0.0 ! ! D33 D(15,1,5,7) 79.0846 -DE/DX = 0.0 ! ! D34 D(15,1,5,18) -15.1333 -DE/DX = 0.0 ! ! D35 D(17,1,5,4) -128.6745 -DE/DX = 0.0 ! ! D36 D(17,1,5,7) 50.1971 -DE/DX = 0.0 ! ! D37 D(17,1,5,18) -44.0208 -DE/DX = 0.0 ! ! D38 D(2,1,11,12) -62.7496 -DE/DX = 0.0 ! ! D39 D(2,1,15,10) 0.1569 -DE/DX = 0.0 ! ! D40 D(2,1,15,23) 122.1589 -DE/DX = 0.0 ! ! D41 D(5,1,15,10) 112.7837 -DE/DX = 0.0 ! ! D42 D(5,1,15,23) -125.2143 -DE/DX = 0.0 ! ! D43 D(8,1,15,10) -126.8743 -DE/DX = 0.0 ! ! D44 D(8,1,15,23) -4.8724 -DE/DX = 0.0 ! ! D45 D(17,1,15,10) 154.4377 -DE/DX = 0.0 ! ! D46 D(17,1,15,23) -83.5603 -DE/DX = 0.0 ! ! D47 D(1,2,3,4) -4.0161 -DE/DX = 0.0 ! ! D48 D(1,2,3,6) 177.1026 -DE/DX = 0.0 ! ! D49 D(1,2,3,21) -89.1905 -DE/DX = 0.0 ! ! D50 D(9,2,3,4) -159.0986 -DE/DX = 0.0 ! ! D51 D(9,2,3,6) 22.0201 -DE/DX = 0.0 ! ! D52 D(9,2,3,21) 115.727 -DE/DX = 0.0 ! ! D53 D(10,2,3,4) 99.7544 -DE/DX = 0.0 ! ! D54 D(10,2,3,6) -79.1269 -DE/DX = 0.0 ! ! D55 D(10,2,3,21) 14.58 -DE/DX = 0.0 ! ! D56 D(13,2,3,4) 106.6467 -DE/DX = 0.0 ! ! D57 D(13,2,3,6) -72.2347 -DE/DX = 0.0 ! ! D58 D(13,2,3,21) 21.4722 -DE/DX = 0.0 ! ! D59 D(20,2,3,4) 128.9068 -DE/DX = 0.0 ! ! D60 D(20,2,3,6) -49.9745 -DE/DX = 0.0 ! ! D61 D(20,2,3,21) 43.7324 -DE/DX = 0.0 ! ! D62 D(1,2,10,15) 0.1568 -DE/DX = 0.0 ! ! D63 D(1,2,10,16) -121.8441 -DE/DX = 0.0 ! ! D64 D(3,2,10,15) -112.356 -DE/DX = 0.0 ! ! D65 D(3,2,10,16) 125.643 -DE/DX = 0.0 ! ! D66 D(9,2,10,15) 127.2174 -DE/DX = 0.0 ! ! D67 D(9,2,10,16) 5.2165 -DE/DX = 0.0 ! ! D68 D(20,2,10,15) -154.4721 -DE/DX = 0.0 ! ! D69 D(20,2,10,16) 83.5269 -DE/DX = 0.0 ! ! D70 D(1,2,13,14) 63.1577 -DE/DX = 0.0 ! ! D71 D(3,2,13,14) -47.984 -DE/DX = 0.0 ! ! D72 D(2,3,4,5) 6.7681 -DE/DX = 0.0 ! ! D73 D(2,3,4,18) -62.6857 -DE/DX = 0.0 ! ! D74 D(6,3,4,5) -174.2282 -DE/DX = 0.0 ! ! D75 D(6,3,4,18) 116.3181 -DE/DX = 0.0 ! ! D76 D(2,3,21,14) 5.1192 -DE/DX = 0.0 ! ! D77 D(3,4,5,1) -6.813 -DE/DX = 0.0 ! ! D78 D(3,4,5,7) 174.1917 -DE/DX = 0.0 ! ! D79 D(3,4,5,11) -62.4675 -DE/DX = 0.0 ! ! D80 D(21,4,5,1) 62.2288 -DE/DX = 0.0 ! ! D81 D(21,4,5,7) -116.7665 -DE/DX = 0.0 ! ! D82 D(21,4,5,11) 6.5743 -DE/DX = 0.0 ! ! D83 D(3,4,18,7) 133.6546 -DE/DX = 0.0 ! ! D84 D(3,4,18,12) 15.8696 -DE/DX = 0.0 ! ! D85 D(21,4,18,7) 170.0457 -DE/DX = 0.0 ! ! D86 D(21,4,18,12) 52.2607 -DE/DX = 0.0 ! ! D87 D(5,4,21,6) -133.5915 -DE/DX = 0.0 ! ! D88 D(5,4,21,14) -15.2214 -DE/DX = 0.0 ! ! D89 D(18,4,21,6) -170.4939 -DE/DX = 0.0 ! ! D90 D(18,4,21,14) -52.1239 -DE/DX = 0.0 ! ! D91 D(4,5,11,8) 123.2519 -DE/DX = 0.0 ! ! D92 D(4,5,11,12) -37.0244 -DE/DX = 0.0 ! ! D93 D(4,5,11,15) 80.6439 -DE/DX = 0.0 ! ! D94 D(4,5,11,17) -154.4947 -DE/DX = 0.0 ! ! D95 D(7,5,11,8) -103.1908 -DE/DX = 0.0 ! ! D96 D(7,5,11,12) 96.5329 -DE/DX = 0.0 ! ! D97 D(7,5,11,15) -145.7989 -DE/DX = 0.0 ! ! D98 D(7,5,11,17) -20.9374 -DE/DX = 0.0 ! ! D99 D(18,5,11,8) 179.4331 -DE/DX = 0.0 ! ! D100 D(18,5,11,12) 19.1568 -DE/DX = 0.0 ! ! D101 D(18,5,11,15) 136.8251 -DE/DX = 0.0 ! ! D102 D(18,5,11,17) -98.3134 -DE/DX = 0.0 ! ! D103 D(1,5,18,12) -4.5714 -DE/DX = 0.0 ! ! D104 D(11,5,18,12) -28.0144 -DE/DX = 0.0 ! ! D105 D(15,10,13,9) 91.1515 -DE/DX = 0.0 ! ! D106 D(15,10,13,14) -34.9311 -DE/DX = 0.0 ! ! D107 D(15,10,13,20) 169.4559 -DE/DX = 0.0 ! ! D108 D(16,10,13,9) -74.6095 -DE/DX = 0.0 ! ! D109 D(16,10,13,14) 159.308 -DE/DX = 0.0 ! ! D110 D(16,10,13,20) 3.695 -DE/DX = 0.0 ! ! D111 D(2,10,15,1) -0.079 -DE/DX = 0.0 ! ! D112 D(2,10,15,11) 49.6994 -DE/DX = 0.0 ! ! D113 D(2,10,15,23) -116.1469 -DE/DX = 0.0 ! ! D114 D(13,10,15,1) -49.8152 -DE/DX = 0.0 ! ! D115 D(13,10,15,11) -0.0369 -DE/DX = 0.0 ! ! D116 D(13,10,15,23) -165.8832 -DE/DX = 0.0 ! ! D117 D(16,10,15,1) 116.0465 -DE/DX = 0.0 ! ! D118 D(16,10,15,11) 165.8249 -DE/DX = 0.0 ! ! D119 D(16,10,15,23) -0.0214 -DE/DX = 0.0 ! ! D120 D(1,11,12,14) 66.9978 -DE/DX = 0.0 ! ! D121 D(1,11,12,18) -59.3905 -DE/DX = 0.0 ! ! D122 D(1,11,12,19) -174.5342 -DE/DX = 0.0 ! ! D123 D(5,11,12,14) 90.4164 -DE/DX = 0.0 ! ! D124 D(5,11,12,18) -35.9719 -DE/DX = 0.0 ! ! D125 D(5,11,12,19) -151.1157 -DE/DX = 0.0 ! ! D126 D(8,11,12,14) 72.8594 -DE/DX = 0.0 ! ! D127 D(8,11,12,18) -53.5289 -DE/DX = 0.0 ! ! D128 D(8,11,12,19) -168.6726 -DE/DX = 0.0 ! ! D129 D(15,11,12,14) -32.8744 -DE/DX = 0.0 ! ! D130 D(15,11,12,18) -159.2627 -DE/DX = 0.0 ! ! D131 D(15,11,12,19) 85.5936 -DE/DX = 0.0 ! ! D132 D(17,11,12,14) 170.6198 -DE/DX = 0.0 ! ! D133 D(17,11,12,18) 44.2315 -DE/DX = 0.0 ! ! D134 D(17,11,12,19) -70.9123 -DE/DX = 0.0 ! ! D135 D(5,11,15,10) -60.6379 -DE/DX = 0.0 ! ! D136 D(5,11,15,23) 105.1083 -DE/DX = 0.0 ! ! D137 D(8,11,15,10) -91.1533 -DE/DX = 0.0 ! ! D138 D(8,11,15,23) 74.5928 -DE/DX = 0.0 ! ! D139 D(12,11,15,10) 34.9742 -DE/DX = 0.0 ! ! D140 D(12,11,15,23) -159.2796 -DE/DX = 0.0 ! ! D141 D(17,11,15,10) -169.4821 -DE/DX = 0.0 ! ! D142 D(17,11,15,23) -3.736 -DE/DX = 0.0 ! ! D143 D(11,12,14,13) -0.0026 -DE/DX = 0.0 ! ! D144 D(11,12,14,21) -126.1937 -DE/DX = 0.0 ! ! D145 D(11,12,14,22) 117.0026 -DE/DX = 0.0 ! ! D146 D(18,12,14,13) 126.2847 -DE/DX = 0.0 ! ! D147 D(18,12,14,21) 0.0936 -DE/DX = 0.0 ! ! D148 D(18,12,14,22) -116.7102 -DE/DX = 0.0 ! ! D149 D(19,12,14,13) -116.9584 -DE/DX = 0.0 ! ! D150 D(19,12,14,21) 116.8505 -DE/DX = 0.0 ! ! D151 D(19,12,14,22) 0.0467 -DE/DX = 0.0 ! ! D152 D(11,12,18,4) 77.0508 -DE/DX = 0.0 ! ! D153 D(11,12,18,5) 44.1742 -DE/DX = 0.0 ! ! D154 D(11,12,18,7) 22.5041 -DE/DX = 0.0 ! ! D155 D(14,12,18,4) -49.8495 -DE/DX = 0.0 ! ! D156 D(14,12,18,5) -82.7261 -DE/DX = 0.0 ! ! D157 D(14,12,18,7) -104.3962 -DE/DX = 0.0 ! ! D158 D(19,12,18,4) -167.9794 -DE/DX = 0.0 ! ! D159 D(19,12,18,5) 159.144 -DE/DX = 0.0 ! ! D160 D(19,12,18,7) 137.4739 -DE/DX = 0.0 ! ! D161 D(2,13,14,12) -66.9916 -DE/DX = 0.0 ! ! D162 D(2,13,14,21) 59.3588 -DE/DX = 0.0 ! ! D163 D(2,13,14,22) 174.5089 -DE/DX = 0.0 ! ! D164 D(9,13,14,12) -73.041 -DE/DX = 0.0 ! ! D165 D(9,13,14,21) 53.3094 -DE/DX = 0.0 ! ! D166 D(9,13,14,22) 168.4596 -DE/DX = 0.0 ! ! D167 D(10,13,14,12) 32.8675 -DE/DX = 0.0 ! ! D168 D(10,13,14,21) 159.2179 -DE/DX = 0.0 ! ! D169 D(10,13,14,22) -85.632 -DE/DX = 0.0 ! ! D170 D(20,13,14,12) -170.5604 -DE/DX = 0.0 ! ! D171 D(20,13,14,21) -44.2101 -DE/DX = 0.0 ! ! D172 D(20,13,14,22) 70.9401 -DE/DX = 0.0 ! ! D173 D(12,14,21,3) 82.3168 -DE/DX = 0.0 ! ! D174 D(12,14,21,4) 49.4737 -DE/DX = 0.0 ! ! D175 D(12,14,21,6) 103.9791 -DE/DX = 0.0 ! ! D176 D(13,14,21,3) -44.5212 -DE/DX = 0.0 ! ! D177 D(13,14,21,4) -77.3643 -DE/DX = 0.0 ! ! D178 D(13,14,21,6) -22.8589 -DE/DX = 0.0 ! ! D179 D(22,14,21,3) -159.5117 -DE/DX = 0.0 ! ! D180 D(22,14,21,4) 167.6452 -DE/DX = 0.0 ! ! D181 D(22,14,21,6) -137.8494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383886 -0.686095 -1.140217 2 6 0 0.374618 0.687045 -1.143061 3 6 0 1.423879 1.153554 -0.207022 4 8 0 1.961482 0.013952 0.392481 5 6 0 1.440430 -1.135148 -0.203861 6 8 0 1.796165 2.251132 0.068013 7 8 0 1.828945 -2.226386 0.073704 8 1 0 0.077529 -1.323345 -1.934389 9 1 0 0.061440 1.317095 -1.940358 10 6 0 -2.309829 0.679037 -0.653127 11 6 0 -1.365484 -1.370884 0.116238 12 6 0 -0.937918 -0.777754 1.447604 13 6 0 -1.389377 1.354471 0.104419 14 6 0 -0.951610 0.780926 1.440880 15 6 0 -2.297882 -0.718253 -0.646804 16 1 0 -2.870098 1.197413 -1.407468 17 1 0 -1.227600 -2.430395 0.007206 18 1 0 0.017587 -1.166254 1.764412 19 1 0 -1.663136 -1.125450 2.175564 20 1 0 -1.269311 2.415078 -0.014463 21 1 0 -0.002830 1.189357 1.752617 22 1 0 -1.682237 1.122320 2.166411 23 1 0 -2.849407 -1.253002 -1.396143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373173 0.000000 3 C 2.310140 1.481468 0.000000 4 O 2.308255 2.308480 1.395390 0.000000 5 C 1.481451 2.310506 2.288764 1.395547 0.000000 6 O 3.475867 2.435953 1.191184 2.266624 3.415751 7 O 2.436042 3.476156 3.415682 2.266782 1.191128 8 H 1.063320 2.180855 3.306279 3.279018 2.210801 9 H 2.181046 1.063356 2.210755 3.278792 3.306135 10 C 3.058911 2.728801 3.790085 4.447441 4.190172 11 C 2.260069 2.974703 3.775954 3.614248 2.833935 12 C 2.907299 3.252680 3.470709 3.185374 2.917466 13 C 2.976154 2.261271 2.837565 3.620529 3.781673 14 C 3.255420 2.905933 2.915027 3.189592 3.478271 15 C 2.726970 3.059965 4.189102 4.445045 3.787476 16 H 3.769275 3.295235 4.458838 5.290044 5.046797 17 H 2.637433 3.688990 4.463287 4.036523 2.973314 18 H 2.966749 3.466350 3.353464 2.655901 2.428898 19 H 3.921446 4.295445 4.516662 4.197080 3.910739 20 H 3.690211 2.638624 2.980234 4.045866 4.470198 21 H 3.469201 2.963061 2.424245 2.662718 3.363648 22 H 4.298025 3.920806 3.909235 4.201428 4.523870 23 H 3.292577 3.771229 5.046433 5.286681 4.454001 6 7 8 9 10 6 O 0.000000 7 O 4.477642 0.000000 8 H 4.442995 2.813427 0.000000 9 H 2.813405 4.442609 2.640495 0.000000 10 C 4.455414 5.108739 3.369071 2.772543 0.000000 11 C 4.808051 3.307275 2.507911 3.673000 2.384509 12 C 4.307277 3.411989 3.573049 4.106749 2.901283 13 C 3.309533 4.814674 3.671410 2.507465 1.370153 14 C 3.405369 4.317937 4.108470 3.570226 2.498000 15 C 5.107782 4.452448 2.768860 3.373770 1.397355 16 H 5.006134 5.999773 3.914125 2.981981 1.073148 17 H 5.573469 3.064068 2.588188 4.415689 3.357950 18 H 4.209470 2.695068 3.702620 4.460298 3.829680 19 H 5.273504 4.221908 4.467750 5.087337 3.416998 20 H 3.070964 5.581232 4.413151 2.585640 2.122360 21 H 2.683587 4.223914 4.462526 3.695742 3.371983 22 H 4.216251 5.284095 5.088675 4.465859 2.922356 23 H 6.000337 4.999490 2.976846 3.921045 2.139156 11 12 13 14 15 11 C 0.000000 12 C 1.518931 0.000000 13 C 2.725486 2.560145 0.000000 14 C 2.560518 1.558755 1.518790 0.000000 15 C 1.370229 2.497917 2.384514 2.901450 0.000000 16 H 3.343904 3.973164 2.122028 3.459356 2.139116 17 H 1.073994 2.211308 3.789570 3.527631 2.122419 18 H 2.161304 1.079023 3.330042 2.198983 3.372842 19 H 2.095151 1.084785 3.242621 2.163400 2.921382 20 H 3.789438 3.527270 1.073981 2.211201 3.357913 21 H 3.330074 2.199306 2.160169 1.078971 3.829290 22 H 3.243394 2.163556 2.095583 1.084786 3.417734 23 H 2.122079 3.459269 3.343993 3.973310 1.073147 16 17 18 19 20 16 H 0.000000 17 H 4.226120 0.000000 18 H 4.897598 2.497262 0.000000 19 H 4.437405 2.567947 1.730763 0.000000 20 H 2.446568 4.845702 4.200767 4.181705 0.000000 21 H 4.267016 4.201086 2.355729 2.879901 2.495783 22 H 3.766864 4.182182 2.878989 2.247869 2.568646 23 H 2.450528 2.446610 4.268054 3.765713 4.226175 21 22 23 21 H 0.000000 22 H 1.730933 0.000000 23 H 4.897224 4.438043 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 0.387411 -0.687642 -1.141669 2 6 0 0.384680 0.685528 -1.143471 3 6 0 1.434858 1.146326 -0.205634 4 8 0 1.966207 0.003723 0.393733 5 6 0 1.440515 -1.142431 -0.204207 6 8 0 1.811983 2.241911 0.070755 7 8 0 1.823452 -2.235716 0.073054 8 1 0 0.079120 -1.322822 -1.936749 9 1 0 0.075602 1.317668 -1.940713 10 6 0 -2.300446 0.689922 -0.657232 11 6 0 -1.366927 -1.365055 0.111856 12 6 0 -0.938378 -0.774979 1.444263 13 6 0 -1.377837 1.360392 0.102096 14 6 0 -0.944645 0.783753 1.438717 15 6 0 -2.295157 -0.707413 -0.651966 16 1 0 -2.857204 1.211532 -1.411944 17 1 0 -1.233935 -2.425127 0.002200 18 1 0 0.014830 -1.168263 1.762085 19 1 0 -1.666245 -1.119774 2.170959 20 1 0 -1.252562 2.420506 -0.015806 21 1 0 0.005637 1.187427 1.752070 22 1 0 -1.674638 1.128068 2.163505 23 1 0 -2.848187 -1.238961 -1.402471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023429 0.9008158 0.6866325 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52370 -20.47527 -20.47476 -11.35478 -11.35386 Alpha occ. eigenvalues -- -11.22304 -11.22232 -11.22172 -11.22136 -11.19550 Alpha occ. eigenvalues -- -11.19511 -11.19404 -11.19368 -1.50657 -1.44273 Alpha occ. eigenvalues -- -1.39044 -1.17841 -1.11761 -1.04652 -1.04310 Alpha occ. eigenvalues -- -0.94130 -0.87694 -0.84847 -0.83769 -0.79468 Alpha occ. eigenvalues -- -0.73202 -0.70682 -0.69600 -0.69209 -0.65788 Alpha occ. eigenvalues -- -0.63640 -0.63096 -0.61800 -0.61490 -0.60931 Alpha occ. eigenvalues -- -0.57843 -0.57402 -0.57254 -0.51824 -0.51785 Alpha occ. eigenvalues -- -0.49788 -0.48474 -0.47216 -0.46044 -0.44072 Alpha occ. eigenvalues -- -0.35522 -0.32324 Alpha virt. eigenvalues -- 0.05815 0.09585 0.21751 0.22486 0.23862 Alpha virt. eigenvalues -- 0.27484 0.28343 0.28730 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33300 0.33925 0.35536 0.36077 0.38312 Alpha virt. eigenvalues -- 0.38931 0.40573 0.41114 0.42106 0.44824 Alpha virt. eigenvalues -- 0.47683 0.49048 0.56533 0.57760 0.64785 Alpha virt. eigenvalues -- 0.67555 0.68340 0.72605 0.83608 0.88142 Alpha virt. eigenvalues -- 0.89016 0.90479 0.93512 0.94388 0.98045 Alpha virt. eigenvalues -- 0.98416 1.00148 1.01704 1.03186 1.03625 Alpha virt. eigenvalues -- 1.07175 1.07853 1.07989 1.10514 1.11764 Alpha virt. eigenvalues -- 1.13174 1.16319 1.18564 1.21665 1.23286 Alpha virt. eigenvalues -- 1.26224 1.26634 1.29435 1.29758 1.30154 Alpha virt. eigenvalues -- 1.32034 1.33747 1.34170 1.35380 1.38441 Alpha virt. eigenvalues -- 1.40042 1.42166 1.43180 1.50888 1.54309 Alpha virt. eigenvalues -- 1.60809 1.64332 1.70198 1.76951 1.77270 Alpha virt. eigenvalues -- 1.82437 1.88868 1.90565 1.93164 1.93633 Alpha virt. eigenvalues -- 1.96229 1.96597 2.00681 2.02879 2.09148 Alpha virt. eigenvalues -- 2.14264 2.16480 2.32311 2.43093 2.51573 Alpha virt. eigenvalues -- 2.63986 3.29795 3.57310 3.74183 3.96343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.966848 0.187377 -0.075788 -0.104244 0.144979 0.003658 2 C 0.187377 5.966076 0.145397 -0.104433 -0.075496 -0.082065 3 C -0.075788 0.145397 4.406908 0.185200 -0.082228 0.565100 4 O -0.104244 -0.104433 0.185200 8.640110 0.184890 -0.045065 5 C 0.144979 -0.075496 -0.082228 0.184890 4.406890 -0.001270 6 O 0.003658 -0.082065 0.565100 -0.045065 -0.001270 8.142405 7 O -0.082096 0.003662 -0.001279 -0.045046 0.565554 -0.000001 8 H 0.395153 -0.024616 0.002263 0.001395 -0.025845 -0.000003 9 H -0.024639 0.395188 -0.025868 0.001394 0.002258 -0.000910 10 C -0.030613 -0.026691 0.000033 -0.000014 0.000285 0.000030 11 C 0.046368 -0.019647 0.001208 -0.000458 -0.005837 0.000001 12 C -0.015574 -0.002645 0.002122 0.000860 -0.017945 0.000035 13 C -0.019533 0.046321 -0.005593 -0.000431 0.001194 -0.000225 14 C -0.002577 -0.015589 -0.018201 0.000837 0.002129 -0.002783 15 C -0.026849 -0.030568 0.000285 -0.000014 0.000018 0.000002 16 H -0.000005 0.000894 -0.000020 0.000000 0.000002 0.000000 17 H -0.009948 0.000447 -0.000021 0.000023 0.000768 0.000000 18 H -0.004711 0.000577 -0.000190 0.000665 0.002755 -0.000010 19 H 0.001202 -0.000019 0.000004 0.000027 0.000032 0.000000 20 H 0.000441 -0.009858 0.000751 0.000022 -0.000021 0.001378 21 H 0.000562 -0.004796 0.002889 0.000524 -0.000178 0.003092 22 H -0.000019 0.001202 0.000036 0.000026 0.000004 -0.000020 23 H 0.000892 -0.000006 0.000002 0.000000 -0.000020 0.000000 7 8 9 10 11 12 1 C -0.082096 0.395153 -0.024639 -0.030613 0.046368 -0.015574 2 C 0.003662 -0.024616 0.395188 -0.026691 -0.019647 -0.002645 3 C -0.001279 0.002263 -0.025868 0.000033 0.001208 0.002122 4 O -0.045046 0.001395 0.001394 -0.000014 -0.000458 0.000860 5 C 0.565554 -0.025845 0.002258 0.000285 -0.005837 -0.017945 6 O -0.000001 -0.000003 -0.000910 0.000030 0.000001 0.000035 7 O 8.141817 -0.000910 -0.000003 0.000002 -0.000253 -0.002690 8 H -0.000910 0.378570 -0.000124 -0.000013 -0.009577 0.000207 9 H -0.000003 -0.000124 0.378538 -0.005062 0.000602 0.000012 10 C 0.000002 -0.000013 -0.005062 5.267135 -0.103402 0.009941 11 C -0.000253 -0.009577 0.000602 -0.103402 5.466390 0.263991 12 C -0.002690 0.000207 0.000012 0.009941 0.263991 5.494801 13 C 0.000001 0.000603 -0.009549 0.441433 -0.041947 -0.063667 14 C 0.000035 0.000012 0.000202 -0.105598 -0.063616 0.219235 15 C 0.000031 -0.005087 -0.000016 0.422084 0.441359 -0.105664 16 H 0.000000 0.000000 0.000136 0.404817 0.002527 -0.000001 17 H 0.001422 0.000216 -0.000007 0.003163 0.397064 -0.033022 18 H 0.002889 0.000034 -0.000008 -0.000266 -0.042679 0.380155 19 H -0.000020 0.000002 0.000001 0.000169 -0.053621 0.396742 20 H 0.000000 -0.000007 0.000216 -0.036408 0.000027 0.002205 21 H -0.000009 -0.000008 0.000035 0.003849 0.002902 -0.032850 22 H 0.000000 0.000001 0.000001 -0.001971 0.003722 -0.043408 23 H 0.000000 0.000138 0.000000 -0.034938 -0.036897 0.001921 13 14 15 16 17 18 1 C -0.019533 -0.002577 -0.026849 -0.000005 -0.009948 -0.004711 2 C 0.046321 -0.015589 -0.030568 0.000894 0.000447 0.000577 3 C -0.005593 -0.018201 0.000285 -0.000020 -0.000021 -0.000190 4 O -0.000431 0.000837 -0.000014 0.000000 0.000023 0.000665 5 C 0.001194 0.002129 0.000018 0.000002 0.000768 0.002755 6 O -0.000225 -0.002783 0.000002 0.000000 0.000000 -0.000010 7 O 0.000001 0.000035 0.000031 0.000000 0.001422 0.002889 8 H 0.000603 0.000012 -0.005087 0.000000 0.000216 0.000034 9 H -0.009549 0.000202 -0.000016 0.000136 -0.000007 -0.000008 10 C 0.441433 -0.105598 0.422084 0.404817 0.003163 -0.000266 11 C -0.041947 -0.063616 0.441359 0.002527 0.397064 -0.042679 12 C -0.063667 0.219235 -0.105664 -0.000001 -0.033022 0.380155 13 C 5.465422 0.263964 -0.103377 -0.036886 0.000028 0.002901 14 C 0.263964 5.495150 0.009956 0.001920 0.002202 -0.032891 15 C -0.103377 0.009956 5.267158 -0.034950 -0.036355 0.003834 16 H -0.036886 0.001920 -0.034950 0.422411 -0.000032 0.000001 17 H 0.000028 0.002202 -0.036355 -0.000032 0.415067 -0.000599 18 H 0.002901 -0.032891 0.003834 0.000001 -0.000599 0.457301 19 H 0.003722 -0.043429 -0.001983 -0.000006 -0.000874 -0.025164 20 H 0.397196 -0.033042 0.003160 -0.002021 0.000001 -0.000038 21 H -0.042852 0.379999 -0.000265 -0.000026 -0.000038 -0.004040 22 H -0.053582 0.396900 0.000168 -0.000026 -0.000021 0.001863 23 H 0.002527 -0.000001 0.404825 -0.001636 -0.002022 -0.000026 19 20 21 22 23 1 C 0.001202 0.000441 0.000562 -0.000019 0.000892 2 C -0.000019 -0.009858 -0.004796 0.001202 -0.000006 3 C 0.000004 0.000751 0.002889 0.000036 0.000002 4 O 0.000027 0.000022 0.000524 0.000026 0.000000 5 C 0.000032 -0.000021 -0.000178 0.000004 -0.000020 6 O 0.000000 0.001378 0.003092 -0.000020 0.000000 7 O -0.000020 0.000000 -0.000009 0.000000 0.000000 8 H 0.000002 -0.000007 -0.000008 0.000001 0.000138 9 H 0.000001 0.000216 0.000035 0.000001 0.000000 10 C 0.000169 -0.036408 0.003849 -0.001971 -0.034938 11 C -0.053621 0.000027 0.002902 0.003722 -0.036897 12 C 0.396742 0.002205 -0.032850 -0.043408 0.001921 13 C 0.003722 0.397196 -0.042852 -0.053582 0.002527 14 C -0.043429 -0.033042 0.379999 0.396900 -0.000001 15 C -0.001983 0.003160 -0.000265 0.000168 0.404825 16 H -0.000006 -0.002021 -0.000026 -0.000026 -0.001636 17 H -0.000874 0.000001 -0.000038 -0.000021 -0.002022 18 H -0.025164 -0.000038 -0.004040 0.001863 -0.000026 19 H 0.472290 -0.000021 0.001858 -0.006045 -0.000026 20 H -0.000021 0.415187 -0.000605 -0.000865 -0.000032 21 H 0.001858 -0.000605 0.457515 -0.025186 0.000001 22 H -0.006045 -0.000865 -0.025186 0.472122 -0.000006 23 H -0.000026 -0.000032 0.000001 -0.000006 0.422374 Mulliken atomic charges: 1 1 C -0.350885 2 C -0.350714 3 C 0.896988 4 O -0.716268 5 C 0.897082 6 O -0.583349 7 O -0.583105 8 H 0.287595 9 H 0.287601 10 C -0.207966 11 C -0.248225 12 C -0.454763 13 C -0.247669 14 C -0.454814 15 C -0.207751 16 H 0.242900 17 H 0.262538 18 H 0.257649 19 H 0.255160 20 H 0.262333 21 H 0.257627 22 H 0.255104 23 H 0.242930 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063290 2 C -0.063113 3 C 0.896988 4 O -0.716268 5 C 0.897082 6 O -0.583349 7 O -0.583105 10 C 0.034934 11 C 0.014313 12 C 0.058046 13 C 0.014664 14 C 0.057918 15 C 0.035179 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.4908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5161 Y= -0.0146 Z= -2.2060 Tot= 5.9409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0042 YY= -84.6365 ZZ= -70.1040 XY= 0.0028 XZ= -2.0935 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7559 YY= -4.3883 ZZ= 10.1442 XY= 0.0028 XZ= -2.0935 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5218 YYY= -0.1919 ZZZ= 1.6613 XYY= -30.7526 XXY= 0.1503 XXZ= -14.3739 XZZ= -0.5288 YZZ= 0.0130 YYZ= -5.9460 XYZ= -0.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5201 YYYY= -857.4434 ZZZZ= -408.7812 XXXY= 0.2852 XXXZ= 12.9173 YYYX= -0.1151 YYYZ= 0.0315 ZZZX= 7.5535 ZZZY= -0.0484 XXYY= -375.4371 XXZZ= -245.9641 YYZZ= -186.0663 XXYZ= 0.1142 YYXZ= 0.9604 ZZXY= -0.0302 N-N= 8.242893402642D+02 E-N=-3.065700682492D+03 KE= 6.044417611898D+02 1\1\GINC-CX1-14-33-1\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\02-Nov-2012\0\ \# opt=(ts,modredundant,noeigen) freq hf/3-21g\\Title Card Required\\0 ,1\C,0.3838856155,-0.6860945893,-1.1402173967\C,0.3746180598,0.6870446 131,-1.1430608402\C,1.4238789611,1.1535538839,-0.2070222688\O,1.961482 1946,0.0139520804,0.3924805964\C,1.4404297539,-1.1351482042,-0.2038612 365\O,1.7961651525,2.2511322281,0.0680125404\O,1.8289449161,-2.2263861 757,0.0737036377\H,0.0775294175,-1.3233448401,-1.9343885539\H,0.061439 962,1.3170948331,-1.9403575985\C,-2.3098285011,0.6790366263,-0.6531266 661\C,-1.3654840527,-1.3708840543,0.1162381968\C,-0.9379184095,-0.7777 538415,1.4476038459\C,-1.3893774635,1.3544713785,0.1044194273\C,-0.951 6098363,0.7809260554,1.4408801443\C,-2.2978819386,-0.7182532127,-0.646 804382\H,-2.8700982783,1.1974127159,-1.4074677472\H,-1.2276002894,-2.4 303953939,0.007206267\H,0.0175868732,-1.16625414,1.7644116907\H,-1.663 136387,-1.1254496649,2.1755639961\H,-1.2693105679,2.4150783659,-0.0144 625642\H,-0.0028298349,1.1893570581,1.7526165265\H,-1.6822372847,1.122 3198745,2.1664109138\H,-2.8494071124,-1.2530016764,-1.3961425186\\Vers ion=EM64L-G09RevC.01\State=1-A\HF=-605.6035902\RMSD=8.478e-09\RMSF=5.1 73e-05\Dipole=-2.1713472,-0.0167418,-0.864907\Quadrupole=-4.2836496,-3 .2625957,7.5462453,-0.0039523,-1.5402055,0.0024157\PG=C01 [X(C10H10O3) ]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 11 minutes 30.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 01:23:01 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3838856155,-0.6860945893,-1.1402173967 C,0,0.3746180598,0.6870446131,-1.1430608402 C,0,1.4238789611,1.1535538839,-0.2070222688 O,0,1.9614821946,0.0139520804,0.3924805964 C,0,1.4404297539,-1.1351482042,-0.2038612365 O,0,1.7961651525,2.2511322281,0.0680125404 O,0,1.8289449161,-2.2263861757,0.0737036377 H,0,0.0775294175,-1.3233448401,-1.9343885539 H,0,0.061439962,1.3170948331,-1.9403575985 C,0,-2.3098285011,0.6790366263,-0.6531266661 C,0,-1.3654840527,-1.3708840543,0.1162381968 C,0,-0.9379184095,-0.7777538415,1.4476038459 C,0,-1.3893774635,1.3544713785,0.1044194273 C,0,-0.9516098363,0.7809260554,1.4408801443 C,0,-2.2978819386,-0.7182532127,-0.646804382 H,0,-2.8700982783,1.1974127159,-1.4074677472 H,0,-1.2276002894,-2.4303953939,0.007206267 H,0,0.0175868732,-1.16625414,1.7644116907 H,0,-1.663136387,-1.1254496649,2.1755639961 H,0,-1.2693105679,2.4150783659,-0.0144625642 H,0,-0.0028298349,1.1893570581,1.7526165265 H,0,-1.6822372847,1.1223198745,2.1664109138 H,0,-2.8494071124,-1.2530016764,-1.3961425186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3732 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4815 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0633 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2601 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.727 calculate D2E/DX2 analytically ! ! R6 R(1,17) 2.6374 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.4815 calculate D2E/DX2 analytically ! ! R8 R(2,9) 1.0634 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.7288 calculate D2E/DX2 analytically ! ! R10 R(2,13) 2.2613 calculate D2E/DX2 analytically ! ! R11 R(2,20) 2.6386 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R13 R(3,6) 1.1912 calculate D2E/DX2 analytically ! ! R14 R(3,21) 2.4242 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R16 R(4,18) 2.6559 calculate D2E/DX2 analytically ! ! R17 R(4,21) 2.6627 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.1911 calculate D2E/DX2 analytically ! ! R19 R(5,11) 2.8339 calculate D2E/DX2 analytically ! ! R20 R(5,18) 2.4289 calculate D2E/DX2 analytically ! ! R21 R(6,21) 2.6836 calculate D2E/DX2 analytically ! ! R22 R(7,18) 2.6951 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.5079 calculate D2E/DX2 analytically ! ! R24 R(9,13) 2.5075 calculate D2E/DX2 analytically ! ! R25 R(10,13) 1.3702 calculate D2E/DX2 analytically ! ! R26 R(10,15) 1.3974 calculate D2E/DX2 analytically ! ! R27 R(10,16) 1.0731 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5189 calculate D2E/DX2 analytically ! ! R29 R(11,15) 1.3702 calculate D2E/DX2 analytically ! ! R30 R(11,17) 1.074 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.5588 calculate D2E/DX2 analytically ! ! R32 R(12,18) 1.079 calculate D2E/DX2 analytically ! ! R33 R(12,19) 1.0848 calculate D2E/DX2 analytically ! ! R34 R(13,14) 1.5188 calculate D2E/DX2 analytically ! ! R35 R(13,20) 1.074 calculate D2E/DX2 analytically ! ! R36 R(14,21) 1.079 calculate D2E/DX2 analytically ! ! R37 R(14,22) 1.0848 calculate D2E/DX2 analytically ! ! R38 R(15,23) 1.0731 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.0129 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 126.5694 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 107.3924 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 90.3168 calculate D2E/DX2 analytically ! ! A5 A(2,1,17) 131.1569 calculate D2E/DX2 analytically ! ! A6 A(5,1,8) 119.7281 calculate D2E/DX2 analytically ! ! A7 A(5,1,15) 125.6916 calculate D2E/DX2 analytically ! ! A8 A(5,1,17) 87.7254 calculate D2E/DX2 analytically ! ! A9 A(8,1,15) 81.0678 calculate D2E/DX2 analytically ! ! A10 A(8,1,17) 75.6726 calculate D2E/DX2 analytically ! ! A11 A(15,1,17) 46.5758 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 107.987 calculate D2E/DX2 analytically ! ! A13 A(1,2,9) 126.5866 calculate D2E/DX2 analytically ! ! A14 A(1,2,10) 90.191 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 107.4138 calculate D2E/DX2 analytically ! ! A16 A(1,2,20) 131.1629 calculate D2E/DX2 analytically ! ! A17 A(3,2,9) 119.7198 calculate D2E/DX2 analytically ! ! A18 A(3,2,10) 125.7486 calculate D2E/DX2 analytically ! ! A19 A(3,2,13) 96.3728 calculate D2E/DX2 analytically ! ! A20 A(3,2,20) 87.9821 calculate D2E/DX2 analytically ! ! A21 A(9,2,10) 81.1775 calculate D2E/DX2 analytically ! ! A22 A(9,2,20) 75.4737 calculate D2E/DX2 analytically ! ! A23 A(10,2,20) 46.5461 calculate D2E/DX2 analytically ! ! A24 A(2,3,4) 106.6876 calculate D2E/DX2 analytically ! ! A25 A(2,3,6) 131.1012 calculate D2E/DX2 analytically ! ! A26 A(2,3,21) 95.6569 calculate D2E/DX2 analytically ! ! A27 A(4,3,6) 122.2019 calculate D2E/DX2 analytically ! ! A28 A(3,4,5) 110.1836 calculate D2E/DX2 analytically ! ! A29 A(3,4,18) 107.6293 calculate D2E/DX2 analytically ! ! A30 A(5,4,21) 107.8374 calculate D2E/DX2 analytically ! ! A31 A(18,4,21) 52.5806 calculate D2E/DX2 analytically ! ! A32 A(1,5,4) 106.6652 calculate D2E/DX2 analytically ! ! A33 A(1,5,7) 131.1174 calculate D2E/DX2 analytically ! ! A34 A(1,5,18) 95.6407 calculate D2E/DX2 analytically ! ! A35 A(4,5,7) 122.2079 calculate D2E/DX2 analytically ! ! A36 A(4,5,11) 112.9485 calculate D2E/DX2 analytically ! ! A37 A(7,5,11) 102.7337 calculate D2E/DX2 analytically ! ! A38 A(11,5,18) 47.7318 calculate D2E/DX2 analytically ! ! A39 A(2,10,15) 89.7328 calculate D2E/DX2 analytically ! ! A40 A(2,10,16) 112.7042 calculate D2E/DX2 analytically ! ! A41 A(13,10,15) 118.9925 calculate D2E/DX2 analytically ! ! A42 A(13,10,16) 120.0824 calculate D2E/DX2 analytically ! ! A43 A(15,10,16) 119.3842 calculate D2E/DX2 analytically ! ! A44 A(1,11,12) 98.6899 calculate D2E/DX2 analytically ! ! A45 A(5,11,8) 48.4228 calculate D2E/DX2 analytically ! ! A46 A(5,11,12) 77.7495 calculate D2E/DX2 analytically ! ! A47 A(5,11,15) 124.8354 calculate D2E/DX2 analytically ! ! A48 A(5,11,17) 86.7599 calculate D2E/DX2 analytically ! ! A49 A(8,11,12) 123.1838 calculate D2E/DX2 analytically ! ! A50 A(8,11,15) 85.8234 calculate D2E/DX2 analytically ! ! A51 A(8,11,17) 82.0575 calculate D2E/DX2 analytically ! ! A52 A(12,11,15) 119.5817 calculate D2E/DX2 analytically ! ! A53 A(12,11,17) 115.9809 calculate D2E/DX2 analytically ! ! A54 A(15,11,17) 120.0462 calculate D2E/DX2 analytically ! ! A55 A(11,12,14) 112.5953 calculate D2E/DX2 analytically ! ! A56 A(11,12,18) 111.4705 calculate D2E/DX2 analytically ! ! A57 A(11,12,19) 105.9531 calculate D2E/DX2 analytically ! ! A58 A(14,12,18) 111.6586 calculate D2E/DX2 analytically ! ! A59 A(14,12,19) 108.5135 calculate D2E/DX2 analytically ! ! A60 A(18,12,19) 106.2349 calculate D2E/DX2 analytically ! ! A61 A(2,13,14) 98.5768 calculate D2E/DX2 analytically ! ! A62 A(9,13,10) 86.0134 calculate D2E/DX2 analytically ! ! A63 A(9,13,14) 123.0368 calculate D2E/DX2 analytically ! ! A64 A(9,13,20) 81.9387 calculate D2E/DX2 analytically ! ! A65 A(10,13,14) 119.6032 calculate D2E/DX2 analytically ! ! A66 A(10,13,20) 120.0481 calculate D2E/DX2 analytically ! ! A67 A(14,13,20) 115.9834 calculate D2E/DX2 analytically ! ! A68 A(12,14,13) 112.5781 calculate D2E/DX2 analytically ! ! A69 A(12,14,21) 111.6878 calculate D2E/DX2 analytically ! ! A70 A(12,14,22) 108.5255 calculate D2E/DX2 analytically ! ! A71 A(13,14,21) 111.3917 calculate D2E/DX2 analytically ! ! A72 A(13,14,22) 105.9951 calculate D2E/DX2 analytically ! ! A73 A(21,14,22) 106.2535 calculate D2E/DX2 analytically ! ! A74 A(1,15,10) 89.7592 calculate D2E/DX2 analytically ! ! A75 A(1,15,23) 112.6405 calculate D2E/DX2 analytically ! ! A76 A(10,15,11) 118.9868 calculate D2E/DX2 analytically ! ! A77 A(10,15,23) 119.3881 calculate D2E/DX2 analytically ! ! A78 A(11,15,23) 120.0809 calculate D2E/DX2 analytically ! ! A79 A(4,18,7) 50.1202 calculate D2E/DX2 analytically ! ! A80 A(4,18,12) 109.6621 calculate D2E/DX2 analytically ! ! A81 A(5,18,12) 106.0338 calculate D2E/DX2 analytically ! ! A82 A(7,18,12) 123.5458 calculate D2E/DX2 analytically ! ! A83 A(3,21,14) 106.1627 calculate D2E/DX2 analytically ! ! A84 A(4,21,6) 50.1679 calculate D2E/DX2 analytically ! ! A85 A(4,21,14) 109.5127 calculate D2E/DX2 analytically ! ! A86 A(6,21,14) 123.9096 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0778 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) 152.8134 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) -128.0541 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -103.0299 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,20) -103.6505 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,3) -153.0116 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,9) -0.1205 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,10) 79.0121 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,13) 104.0362 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,20) 103.4157 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,3) 102.7338 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,9) -104.375 calculate D2E/DX2 analytically ! ! D13 D(11,1,2,10) -25.2425 calculate D2E/DX2 analytically ! ! D14 D(11,1,2,13) -0.2183 calculate D2E/DX2 analytically ! ! D15 D(11,1,2,20) -0.8389 calculate D2E/DX2 analytically ! ! D16 D(15,1,2,3) 127.8959 calculate D2E/DX2 analytically ! ! D17 D(15,1,2,9) -79.2129 calculate D2E/DX2 analytically ! ! D18 D(15,1,2,10) -0.0804 calculate D2E/DX2 analytically ! ! D19 D(15,1,2,13) 24.9438 calculate D2E/DX2 analytically ! ! D20 D(15,1,2,20) 24.3232 calculate D2E/DX2 analytically ! ! D21 D(17,1,2,3) 103.1487 calculate D2E/DX2 analytically ! ! D22 D(17,1,2,9) -103.9601 calculate D2E/DX2 analytically ! ! D23 D(17,1,2,10) -24.8276 calculate D2E/DX2 analytically ! ! D24 D(17,1,2,13) 0.1966 calculate D2E/DX2 analytically ! ! D25 D(17,1,2,20) -0.424 calculate D2E/DX2 analytically ! ! D26 D(2,1,5,4) 4.1436 calculate D2E/DX2 analytically ! ! D27 D(2,1,5,7) -176.9848 calculate D2E/DX2 analytically ! ! D28 D(2,1,5,18) 88.7973 calculate D2E/DX2 analytically ! ! D29 D(8,1,5,4) 159.2567 calculate D2E/DX2 analytically ! ! D30 D(8,1,5,7) -21.8717 calculate D2E/DX2 analytically ! ! D31 D(8,1,5,18) -116.0895 calculate D2E/DX2 analytically ! ! D32 D(15,1,5,4) -99.787 calculate D2E/DX2 analytically ! ! D33 D(15,1,5,7) 79.0846 calculate D2E/DX2 analytically ! ! D34 D(15,1,5,18) -15.1333 calculate D2E/DX2 analytically ! ! D35 D(17,1,5,4) -128.6745 calculate D2E/DX2 analytically ! ! D36 D(17,1,5,7) 50.1971 calculate D2E/DX2 analytically ! ! D37 D(17,1,5,18) -44.0208 calculate D2E/DX2 analytically ! ! D38 D(2,1,11,12) -62.7496 calculate D2E/DX2 analytically ! ! D39 D(2,1,15,10) 0.1569 calculate D2E/DX2 analytically ! ! D40 D(2,1,15,23) 122.1589 calculate D2E/DX2 analytically ! ! D41 D(5,1,15,10) 112.7837 calculate D2E/DX2 analytically ! ! D42 D(5,1,15,23) -125.2143 calculate D2E/DX2 analytically ! ! D43 D(8,1,15,10) -126.8743 calculate D2E/DX2 analytically ! ! D44 D(8,1,15,23) -4.8724 calculate D2E/DX2 analytically ! ! D45 D(17,1,15,10) 154.4377 calculate D2E/DX2 analytically ! ! D46 D(17,1,15,23) -83.5603 calculate D2E/DX2 analytically ! ! D47 D(1,2,3,4) -4.0161 calculate D2E/DX2 analytically ! ! D48 D(1,2,3,6) 177.1026 calculate D2E/DX2 analytically ! ! D49 D(1,2,3,21) -89.1905 calculate D2E/DX2 analytically ! ! D50 D(9,2,3,4) -159.0986 calculate D2E/DX2 analytically ! ! D51 D(9,2,3,6) 22.0201 calculate D2E/DX2 analytically ! ! D52 D(9,2,3,21) 115.727 calculate D2E/DX2 analytically ! ! D53 D(10,2,3,4) 99.7544 calculate D2E/DX2 analytically ! ! D54 D(10,2,3,6) -79.1269 calculate D2E/DX2 analytically ! ! D55 D(10,2,3,21) 14.58 calculate D2E/DX2 analytically ! ! D56 D(13,2,3,4) 106.6467 calculate D2E/DX2 analytically ! ! D57 D(13,2,3,6) -72.2347 calculate D2E/DX2 analytically ! ! D58 D(13,2,3,21) 21.4722 calculate D2E/DX2 analytically ! ! D59 D(20,2,3,4) 128.9068 calculate D2E/DX2 analytically ! ! D60 D(20,2,3,6) -49.9745 calculate D2E/DX2 analytically ! ! D61 D(20,2,3,21) 43.7324 calculate D2E/DX2 analytically ! ! D62 D(1,2,10,15) 0.1568 calculate D2E/DX2 analytically ! ! D63 D(1,2,10,16) -121.8441 calculate D2E/DX2 analytically ! ! D64 D(3,2,10,15) -112.356 calculate D2E/DX2 analytically ! ! D65 D(3,2,10,16) 125.643 calculate D2E/DX2 analytically ! ! D66 D(9,2,10,15) 127.2174 calculate D2E/DX2 analytically ! ! D67 D(9,2,10,16) 5.2165 calculate D2E/DX2 analytically ! ! D68 D(20,2,10,15) -154.4721 calculate D2E/DX2 analytically ! ! D69 D(20,2,10,16) 83.5269 calculate D2E/DX2 analytically ! ! D70 D(1,2,13,14) 63.1577 calculate D2E/DX2 analytically ! ! D71 D(3,2,13,14) -47.984 calculate D2E/DX2 analytically ! ! D72 D(2,3,4,5) 6.7681 calculate D2E/DX2 analytically ! ! D73 D(2,3,4,18) -62.6857 calculate D2E/DX2 analytically ! ! D74 D(6,3,4,5) -174.2282 calculate D2E/DX2 analytically ! ! D75 D(6,3,4,18) 116.3181 calculate D2E/DX2 analytically ! ! D76 D(2,3,21,14) 5.1192 calculate D2E/DX2 analytically ! ! D77 D(3,4,5,1) -6.813 calculate D2E/DX2 analytically ! ! D78 D(3,4,5,7) 174.1917 calculate D2E/DX2 analytically ! ! D79 D(3,4,5,11) -62.4675 calculate D2E/DX2 analytically ! ! D80 D(21,4,5,1) 62.2288 calculate D2E/DX2 analytically ! ! D81 D(21,4,5,7) -116.7665 calculate D2E/DX2 analytically ! ! D82 D(21,4,5,11) 6.5743 calculate D2E/DX2 analytically ! ! D83 D(3,4,18,7) 133.6546 calculate D2E/DX2 analytically ! ! D84 D(3,4,18,12) 15.8696 calculate D2E/DX2 analytically ! ! D85 D(21,4,18,7) 170.0457 calculate D2E/DX2 analytically ! ! D86 D(21,4,18,12) 52.2607 calculate D2E/DX2 analytically ! ! D87 D(5,4,21,6) -133.5915 calculate D2E/DX2 analytically ! ! D88 D(5,4,21,14) -15.2214 calculate D2E/DX2 analytically ! ! D89 D(18,4,21,6) -170.4939 calculate D2E/DX2 analytically ! ! D90 D(18,4,21,14) -52.1239 calculate D2E/DX2 analytically ! ! D91 D(4,5,11,8) 123.2519 calculate D2E/DX2 analytically ! ! D92 D(4,5,11,12) -37.0244 calculate D2E/DX2 analytically ! ! D93 D(4,5,11,15) 80.6439 calculate D2E/DX2 analytically ! ! D94 D(4,5,11,17) -154.4947 calculate D2E/DX2 analytically ! ! D95 D(7,5,11,8) -103.1908 calculate D2E/DX2 analytically ! ! D96 D(7,5,11,12) 96.5329 calculate D2E/DX2 analytically ! ! D97 D(7,5,11,15) -145.7989 calculate D2E/DX2 analytically ! ! D98 D(7,5,11,17) -20.9374 calculate D2E/DX2 analytically ! ! D99 D(18,5,11,8) 179.4331 calculate D2E/DX2 analytically ! ! D100 D(18,5,11,12) 19.1568 calculate D2E/DX2 analytically ! ! D101 D(18,5,11,15) 136.8251 calculate D2E/DX2 analytically ! ! D102 D(18,5,11,17) -98.3134 calculate D2E/DX2 analytically ! ! D103 D(1,5,18,12) -4.5714 calculate D2E/DX2 analytically ! ! D104 D(11,5,18,12) -28.0144 calculate D2E/DX2 analytically ! ! D105 D(15,10,13,9) 91.1515 calculate D2E/DX2 analytically ! ! D106 D(15,10,13,14) -34.9311 calculate D2E/DX2 analytically ! ! D107 D(15,10,13,20) 169.4559 calculate D2E/DX2 analytically ! ! D108 D(16,10,13,9) -74.6095 calculate D2E/DX2 analytically ! ! D109 D(16,10,13,14) 159.308 calculate D2E/DX2 analytically ! ! D110 D(16,10,13,20) 3.695 calculate D2E/DX2 analytically ! ! D111 D(2,10,15,1) -0.079 calculate D2E/DX2 analytically ! ! D112 D(2,10,15,11) 49.6994 calculate D2E/DX2 analytically ! ! D113 D(2,10,15,23) -116.1469 calculate D2E/DX2 analytically ! ! D114 D(13,10,15,1) -49.8152 calculate D2E/DX2 analytically ! ! D115 D(13,10,15,11) -0.0369 calculate D2E/DX2 analytically ! ! D116 D(13,10,15,23) -165.8832 calculate D2E/DX2 analytically ! ! D117 D(16,10,15,1) 116.0465 calculate D2E/DX2 analytically ! ! D118 D(16,10,15,11) 165.8249 calculate D2E/DX2 analytically ! ! D119 D(16,10,15,23) -0.0214 calculate D2E/DX2 analytically ! ! D120 D(1,11,12,14) 66.9978 calculate D2E/DX2 analytically ! ! D121 D(1,11,12,18) -59.3905 calculate D2E/DX2 analytically ! ! D122 D(1,11,12,19) -174.5342 calculate D2E/DX2 analytically ! ! D123 D(5,11,12,14) 90.4164 calculate D2E/DX2 analytically ! ! D124 D(5,11,12,18) -35.9719 calculate D2E/DX2 analytically ! ! D125 D(5,11,12,19) -151.1157 calculate D2E/DX2 analytically ! ! D126 D(8,11,12,14) 72.8594 calculate D2E/DX2 analytically ! ! D127 D(8,11,12,18) -53.5289 calculate D2E/DX2 analytically ! ! D128 D(8,11,12,19) -168.6726 calculate D2E/DX2 analytically ! ! D129 D(15,11,12,14) -32.8744 calculate D2E/DX2 analytically ! ! D130 D(15,11,12,18) -159.2627 calculate D2E/DX2 analytically ! ! D131 D(15,11,12,19) 85.5936 calculate D2E/DX2 analytically ! ! D132 D(17,11,12,14) 170.6198 calculate D2E/DX2 analytically ! ! D133 D(17,11,12,18) 44.2315 calculate D2E/DX2 analytically ! ! D134 D(17,11,12,19) -70.9123 calculate D2E/DX2 analytically ! ! D135 D(5,11,15,10) -60.6379 calculate D2E/DX2 analytically ! ! D136 D(5,11,15,23) 105.1083 calculate D2E/DX2 analytically ! ! D137 D(8,11,15,10) -91.1533 calculate D2E/DX2 analytically ! ! D138 D(8,11,15,23) 74.5928 calculate D2E/DX2 analytically ! ! D139 D(12,11,15,10) 34.9742 calculate D2E/DX2 analytically ! ! D140 D(12,11,15,23) -159.2796 calculate D2E/DX2 analytically ! ! D141 D(17,11,15,10) -169.4821 calculate D2E/DX2 analytically ! ! D142 D(17,11,15,23) -3.736 calculate D2E/DX2 analytically ! ! D143 D(11,12,14,13) -0.0026 calculate D2E/DX2 analytically ! ! D144 D(11,12,14,21) -126.1937 calculate D2E/DX2 analytically ! ! D145 D(11,12,14,22) 117.0026 calculate D2E/DX2 analytically ! ! D146 D(18,12,14,13) 126.2847 calculate D2E/DX2 analytically ! ! D147 D(18,12,14,21) 0.0936 calculate D2E/DX2 analytically ! ! D148 D(18,12,14,22) -116.7102 calculate D2E/DX2 analytically ! ! D149 D(19,12,14,13) -116.9584 calculate D2E/DX2 analytically ! ! D150 D(19,12,14,21) 116.8505 calculate D2E/DX2 analytically ! ! D151 D(19,12,14,22) 0.0467 calculate D2E/DX2 analytically ! ! D152 D(11,12,18,4) 77.0508 calculate D2E/DX2 analytically ! ! D153 D(11,12,18,5) 44.1742 calculate D2E/DX2 analytically ! ! D154 D(11,12,18,7) 22.5041 calculate D2E/DX2 analytically ! ! D155 D(14,12,18,4) -49.8495 calculate D2E/DX2 analytically ! ! D156 D(14,12,18,5) -82.7261 calculate D2E/DX2 analytically ! ! D157 D(14,12,18,7) -104.3962 calculate D2E/DX2 analytically ! ! D158 D(19,12,18,4) -167.9794 calculate D2E/DX2 analytically ! ! D159 D(19,12,18,5) 159.144 calculate D2E/DX2 analytically ! ! D160 D(19,12,18,7) 137.4739 calculate D2E/DX2 analytically ! ! D161 D(2,13,14,12) -66.9916 calculate D2E/DX2 analytically ! ! D162 D(2,13,14,21) 59.3588 calculate D2E/DX2 analytically ! ! D163 D(2,13,14,22) 174.5089 calculate D2E/DX2 analytically ! ! D164 D(9,13,14,12) -73.041 calculate D2E/DX2 analytically ! ! D165 D(9,13,14,21) 53.3094 calculate D2E/DX2 analytically ! ! D166 D(9,13,14,22) 168.4596 calculate D2E/DX2 analytically ! ! D167 D(10,13,14,12) 32.8675 calculate D2E/DX2 analytically ! ! D168 D(10,13,14,21) 159.2179 calculate D2E/DX2 analytically ! ! D169 D(10,13,14,22) -85.632 calculate D2E/DX2 analytically ! ! D170 D(20,13,14,12) -170.5604 calculate D2E/DX2 analytically ! ! D171 D(20,13,14,21) -44.2101 calculate D2E/DX2 analytically ! ! D172 D(20,13,14,22) 70.9401 calculate D2E/DX2 analytically ! ! D173 D(12,14,21,3) 82.3168 calculate D2E/DX2 analytically ! ! D174 D(12,14,21,4) 49.4737 calculate D2E/DX2 analytically ! ! D175 D(12,14,21,6) 103.9791 calculate D2E/DX2 analytically ! ! D176 D(13,14,21,3) -44.5212 calculate D2E/DX2 analytically ! ! D177 D(13,14,21,4) -77.3643 calculate D2E/DX2 analytically ! ! D178 D(13,14,21,6) -22.8589 calculate D2E/DX2 analytically ! ! D179 D(22,14,21,3) -159.5117 calculate D2E/DX2 analytically ! ! D180 D(22,14,21,4) 167.6452 calculate D2E/DX2 analytically ! ! D181 D(22,14,21,6) -137.8494 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383886 -0.686095 -1.140217 2 6 0 0.374618 0.687045 -1.143061 3 6 0 1.423879 1.153554 -0.207022 4 8 0 1.961482 0.013952 0.392481 5 6 0 1.440430 -1.135148 -0.203861 6 8 0 1.796165 2.251132 0.068013 7 8 0 1.828945 -2.226386 0.073704 8 1 0 0.077529 -1.323345 -1.934389 9 1 0 0.061440 1.317095 -1.940358 10 6 0 -2.309829 0.679037 -0.653127 11 6 0 -1.365484 -1.370884 0.116238 12 6 0 -0.937918 -0.777754 1.447604 13 6 0 -1.389377 1.354471 0.104419 14 6 0 -0.951610 0.780926 1.440880 15 6 0 -2.297882 -0.718253 -0.646804 16 1 0 -2.870098 1.197413 -1.407468 17 1 0 -1.227600 -2.430395 0.007206 18 1 0 0.017587 -1.166254 1.764412 19 1 0 -1.663136 -1.125450 2.175564 20 1 0 -1.269311 2.415078 -0.014463 21 1 0 -0.002830 1.189357 1.752617 22 1 0 -1.682237 1.122320 2.166411 23 1 0 -2.849407 -1.253002 -1.396143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373173 0.000000 3 C 2.310140 1.481468 0.000000 4 O 2.308255 2.308480 1.395390 0.000000 5 C 1.481451 2.310506 2.288764 1.395547 0.000000 6 O 3.475867 2.435953 1.191184 2.266624 3.415751 7 O 2.436042 3.476156 3.415682 2.266782 1.191128 8 H 1.063320 2.180855 3.306279 3.279018 2.210801 9 H 2.181046 1.063356 2.210755 3.278792 3.306135 10 C 3.058911 2.728801 3.790085 4.447441 4.190172 11 C 2.260069 2.974703 3.775954 3.614248 2.833935 12 C 2.907299 3.252680 3.470709 3.185374 2.917466 13 C 2.976154 2.261271 2.837565 3.620529 3.781673 14 C 3.255420 2.905933 2.915027 3.189592 3.478271 15 C 2.726970 3.059965 4.189102 4.445045 3.787476 16 H 3.769275 3.295235 4.458838 5.290044 5.046797 17 H 2.637433 3.688990 4.463287 4.036523 2.973314 18 H 2.966749 3.466350 3.353464 2.655901 2.428898 19 H 3.921446 4.295445 4.516662 4.197080 3.910739 20 H 3.690211 2.638624 2.980234 4.045866 4.470198 21 H 3.469201 2.963061 2.424245 2.662718 3.363648 22 H 4.298025 3.920806 3.909235 4.201428 4.523870 23 H 3.292577 3.771229 5.046433 5.286681 4.454001 6 7 8 9 10 6 O 0.000000 7 O 4.477642 0.000000 8 H 4.442995 2.813427 0.000000 9 H 2.813405 4.442609 2.640495 0.000000 10 C 4.455414 5.108739 3.369071 2.772543 0.000000 11 C 4.808051 3.307275 2.507911 3.673000 2.384509 12 C 4.307277 3.411989 3.573049 4.106749 2.901283 13 C 3.309533 4.814674 3.671410 2.507465 1.370153 14 C 3.405369 4.317937 4.108470 3.570226 2.498000 15 C 5.107782 4.452448 2.768860 3.373770 1.397355 16 H 5.006134 5.999773 3.914125 2.981981 1.073148 17 H 5.573469 3.064068 2.588188 4.415689 3.357950 18 H 4.209470 2.695068 3.702620 4.460298 3.829680 19 H 5.273504 4.221908 4.467750 5.087337 3.416998 20 H 3.070964 5.581232 4.413151 2.585640 2.122360 21 H 2.683587 4.223914 4.462526 3.695742 3.371983 22 H 4.216251 5.284095 5.088675 4.465859 2.922356 23 H 6.000337 4.999490 2.976846 3.921045 2.139156 11 12 13 14 15 11 C 0.000000 12 C 1.518931 0.000000 13 C 2.725486 2.560145 0.000000 14 C 2.560518 1.558755 1.518790 0.000000 15 C 1.370229 2.497917 2.384514 2.901450 0.000000 16 H 3.343904 3.973164 2.122028 3.459356 2.139116 17 H 1.073994 2.211308 3.789570 3.527631 2.122419 18 H 2.161304 1.079023 3.330042 2.198983 3.372842 19 H 2.095151 1.084785 3.242621 2.163400 2.921382 20 H 3.789438 3.527270 1.073981 2.211201 3.357913 21 H 3.330074 2.199306 2.160169 1.078971 3.829290 22 H 3.243394 2.163556 2.095583 1.084786 3.417734 23 H 2.122079 3.459269 3.343993 3.973310 1.073147 16 17 18 19 20 16 H 0.000000 17 H 4.226120 0.000000 18 H 4.897598 2.497262 0.000000 19 H 4.437405 2.567947 1.730763 0.000000 20 H 2.446568 4.845702 4.200767 4.181705 0.000000 21 H 4.267016 4.201086 2.355729 2.879901 2.495783 22 H 3.766864 4.182182 2.878989 2.247869 2.568646 23 H 2.450528 2.446610 4.268054 3.765713 4.226175 21 22 23 21 H 0.000000 22 H 1.730933 0.000000 23 H 4.897224 4.438043 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 0.387411 -0.687642 -1.141669 2 6 0 0.384680 0.685528 -1.143471 3 6 0 1.434858 1.146326 -0.205634 4 8 0 1.966207 0.003723 0.393733 5 6 0 1.440515 -1.142431 -0.204207 6 8 0 1.811983 2.241911 0.070755 7 8 0 1.823452 -2.235716 0.073054 8 1 0 0.079120 -1.322822 -1.936749 9 1 0 0.075602 1.317668 -1.940713 10 6 0 -2.300446 0.689922 -0.657232 11 6 0 -1.366927 -1.365055 0.111856 12 6 0 -0.938378 -0.774979 1.444263 13 6 0 -1.377837 1.360392 0.102096 14 6 0 -0.944645 0.783753 1.438717 15 6 0 -2.295157 -0.707413 -0.651966 16 1 0 -2.857204 1.211532 -1.411944 17 1 0 -1.233935 -2.425127 0.002200 18 1 0 0.014830 -1.168263 1.762085 19 1 0 -1.666245 -1.119774 2.170959 20 1 0 -1.252562 2.420506 -0.015806 21 1 0 0.005637 1.187427 1.752070 22 1 0 -1.674638 1.128068 2.163505 23 1 0 -2.848187 -1.238961 -1.402471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023429 0.9008158 0.6866325 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2893402642 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) 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=46074925. SCF Done: E(RHF) = -605.603590171 A.U. after 1 cycles Convg = 0.2276D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.23D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.84D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.12D-06 3.54D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.33D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.60D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.68D-10 2.83D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 9.97D-12 5.41D-07. 2 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 2.77D-13 1.14D-07. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 7.23D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-02 4.80D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.90D-04 2.92D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.69D-06 3.12D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.04D-08 2.20D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.94D-10 2.29D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-12 1.80D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.07D-15 9.83D-09. Inverted reduced A of dimension 472 with in-core refinement. Isotropic polarizability for W= 0.000000 96.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52370 -20.47527 -20.47476 -11.35478 -11.35386 Alpha occ. eigenvalues -- -11.22304 -11.22232 -11.22172 -11.22136 -11.19550 Alpha occ. eigenvalues -- -11.19511 -11.19404 -11.19368 -1.50657 -1.44273 Alpha occ. eigenvalues -- -1.39044 -1.17841 -1.11761 -1.04652 -1.04310 Alpha occ. eigenvalues -- -0.94130 -0.87694 -0.84847 -0.83769 -0.79468 Alpha occ. eigenvalues -- -0.73202 -0.70682 -0.69600 -0.69209 -0.65788 Alpha occ. eigenvalues -- -0.63640 -0.63096 -0.61800 -0.61490 -0.60931 Alpha occ. eigenvalues -- -0.57843 -0.57402 -0.57254 -0.51824 -0.51785 Alpha occ. eigenvalues -- -0.49788 -0.48474 -0.47216 -0.46044 -0.44072 Alpha occ. eigenvalues -- -0.35522 -0.32324 Alpha virt. eigenvalues -- 0.05815 0.09585 0.21751 0.22486 0.23862 Alpha virt. eigenvalues -- 0.27484 0.28343 0.28730 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33300 0.33925 0.35536 0.36077 0.38312 Alpha virt. eigenvalues -- 0.38931 0.40573 0.41114 0.42106 0.44824 Alpha virt. eigenvalues -- 0.47683 0.49048 0.56533 0.57760 0.64785 Alpha virt. eigenvalues -- 0.67555 0.68340 0.72605 0.83608 0.88142 Alpha virt. eigenvalues -- 0.89016 0.90479 0.93512 0.94388 0.98045 Alpha virt. eigenvalues -- 0.98416 1.00148 1.01704 1.03186 1.03625 Alpha virt. eigenvalues -- 1.07175 1.07853 1.07989 1.10514 1.11764 Alpha virt. eigenvalues -- 1.13174 1.16319 1.18564 1.21665 1.23286 Alpha virt. eigenvalues -- 1.26224 1.26634 1.29435 1.29758 1.30154 Alpha virt. eigenvalues -- 1.32034 1.33747 1.34170 1.35380 1.38441 Alpha virt. eigenvalues -- 1.40042 1.42166 1.43180 1.50888 1.54309 Alpha virt. eigenvalues -- 1.60809 1.64332 1.70198 1.76951 1.77270 Alpha virt. eigenvalues -- 1.82437 1.88868 1.90565 1.93164 1.93633 Alpha virt. eigenvalues -- 1.96229 1.96597 2.00681 2.02879 2.09148 Alpha virt. eigenvalues -- 2.14264 2.16480 2.32311 2.43093 2.51573 Alpha virt. eigenvalues -- 2.63986 3.29795 3.57310 3.74183 3.96343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.966849 0.187377 -0.075788 -0.104244 0.144979 0.003658 2 C 0.187377 5.966076 0.145397 -0.104433 -0.075496 -0.082065 3 C -0.075788 0.145397 4.406908 0.185200 -0.082228 0.565100 4 O -0.104244 -0.104433 0.185200 8.640110 0.184890 -0.045065 5 C 0.144979 -0.075496 -0.082228 0.184890 4.406890 -0.001270 6 O 0.003658 -0.082065 0.565100 -0.045065 -0.001270 8.142405 7 O -0.082096 0.003662 -0.001279 -0.045046 0.565554 -0.000001 8 H 0.395153 -0.024616 0.002263 0.001395 -0.025845 -0.000003 9 H -0.024639 0.395188 -0.025868 0.001394 0.002258 -0.000910 10 C -0.030613 -0.026691 0.000033 -0.000014 0.000285 0.000030 11 C 0.046368 -0.019647 0.001208 -0.000458 -0.005837 0.000001 12 C -0.015574 -0.002645 0.002122 0.000860 -0.017945 0.000035 13 C -0.019533 0.046321 -0.005593 -0.000431 0.001194 -0.000225 14 C -0.002577 -0.015589 -0.018201 0.000837 0.002129 -0.002783 15 C -0.026849 -0.030568 0.000285 -0.000014 0.000018 0.000002 16 H -0.000005 0.000894 -0.000020 0.000000 0.000002 0.000000 17 H -0.009948 0.000447 -0.000021 0.000023 0.000768 0.000000 18 H -0.004711 0.000577 -0.000190 0.000665 0.002755 -0.000010 19 H 0.001202 -0.000019 0.000004 0.000027 0.000032 0.000000 20 H 0.000441 -0.009858 0.000751 0.000022 -0.000021 0.001378 21 H 0.000562 -0.004796 0.002889 0.000524 -0.000178 0.003092 22 H -0.000019 0.001202 0.000036 0.000026 0.000004 -0.000020 23 H 0.000892 -0.000006 0.000002 0.000000 -0.000020 0.000000 7 8 9 10 11 12 1 C -0.082096 0.395153 -0.024639 -0.030613 0.046368 -0.015574 2 C 0.003662 -0.024616 0.395188 -0.026691 -0.019647 -0.002645 3 C -0.001279 0.002263 -0.025868 0.000033 0.001208 0.002122 4 O -0.045046 0.001395 0.001394 -0.000014 -0.000458 0.000860 5 C 0.565554 -0.025845 0.002258 0.000285 -0.005837 -0.017945 6 O -0.000001 -0.000003 -0.000910 0.000030 0.000001 0.000035 7 O 8.141817 -0.000910 -0.000003 0.000002 -0.000253 -0.002690 8 H -0.000910 0.378570 -0.000124 -0.000013 -0.009577 0.000207 9 H -0.000003 -0.000124 0.378538 -0.005062 0.000602 0.000012 10 C 0.000002 -0.000013 -0.005062 5.267135 -0.103402 0.009941 11 C -0.000253 -0.009577 0.000602 -0.103402 5.466390 0.263991 12 C -0.002690 0.000207 0.000012 0.009941 0.263991 5.494801 13 C 0.000001 0.000603 -0.009549 0.441433 -0.041947 -0.063667 14 C 0.000035 0.000012 0.000202 -0.105598 -0.063616 0.219235 15 C 0.000031 -0.005087 -0.000016 0.422084 0.441359 -0.105664 16 H 0.000000 0.000000 0.000136 0.404817 0.002527 -0.000001 17 H 0.001422 0.000216 -0.000007 0.003163 0.397064 -0.033022 18 H 0.002889 0.000034 -0.000008 -0.000266 -0.042679 0.380155 19 H -0.000020 0.000002 0.000001 0.000169 -0.053621 0.396742 20 H 0.000000 -0.000007 0.000216 -0.036408 0.000027 0.002205 21 H -0.000009 -0.000008 0.000035 0.003849 0.002902 -0.032850 22 H 0.000000 0.000001 0.000001 -0.001971 0.003722 -0.043408 23 H 0.000000 0.000138 0.000000 -0.034938 -0.036897 0.001921 13 14 15 16 17 18 1 C -0.019533 -0.002577 -0.026849 -0.000005 -0.009948 -0.004711 2 C 0.046321 -0.015589 -0.030568 0.000894 0.000447 0.000577 3 C -0.005593 -0.018201 0.000285 -0.000020 -0.000021 -0.000190 4 O -0.000431 0.000837 -0.000014 0.000000 0.000023 0.000665 5 C 0.001194 0.002129 0.000018 0.000002 0.000768 0.002755 6 O -0.000225 -0.002783 0.000002 0.000000 0.000000 -0.000010 7 O 0.000001 0.000035 0.000031 0.000000 0.001422 0.002889 8 H 0.000603 0.000012 -0.005087 0.000000 0.000216 0.000034 9 H -0.009549 0.000202 -0.000016 0.000136 -0.000007 -0.000008 10 C 0.441433 -0.105598 0.422084 0.404817 0.003163 -0.000266 11 C -0.041947 -0.063616 0.441359 0.002527 0.397064 -0.042679 12 C -0.063667 0.219235 -0.105664 -0.000001 -0.033022 0.380155 13 C 5.465422 0.263964 -0.103378 -0.036886 0.000028 0.002901 14 C 0.263964 5.495150 0.009956 0.001920 0.002202 -0.032891 15 C -0.103378 0.009956 5.267158 -0.034950 -0.036355 0.003834 16 H -0.036886 0.001920 -0.034950 0.422411 -0.000032 0.000001 17 H 0.000028 0.002202 -0.036355 -0.000032 0.415067 -0.000599 18 H 0.002901 -0.032891 0.003834 0.000001 -0.000599 0.457301 19 H 0.003722 -0.043429 -0.001983 -0.000006 -0.000874 -0.025164 20 H 0.397196 -0.033042 0.003160 -0.002021 0.000001 -0.000038 21 H -0.042852 0.379999 -0.000265 -0.000026 -0.000038 -0.004040 22 H -0.053582 0.396900 0.000168 -0.000026 -0.000021 0.001863 23 H 0.002527 -0.000001 0.404825 -0.001636 -0.002022 -0.000026 19 20 21 22 23 1 C 0.001202 0.000441 0.000562 -0.000019 0.000892 2 C -0.000019 -0.009858 -0.004796 0.001202 -0.000006 3 C 0.000004 0.000751 0.002889 0.000036 0.000002 4 O 0.000027 0.000022 0.000524 0.000026 0.000000 5 C 0.000032 -0.000021 -0.000178 0.000004 -0.000020 6 O 0.000000 0.001378 0.003092 -0.000020 0.000000 7 O -0.000020 0.000000 -0.000009 0.000000 0.000000 8 H 0.000002 -0.000007 -0.000008 0.000001 0.000138 9 H 0.000001 0.000216 0.000035 0.000001 0.000000 10 C 0.000169 -0.036408 0.003849 -0.001971 -0.034938 11 C -0.053621 0.000027 0.002902 0.003722 -0.036897 12 C 0.396742 0.002205 -0.032850 -0.043408 0.001921 13 C 0.003722 0.397196 -0.042852 -0.053582 0.002527 14 C -0.043429 -0.033042 0.379999 0.396900 -0.000001 15 C -0.001983 0.003160 -0.000265 0.000168 0.404825 16 H -0.000006 -0.002021 -0.000026 -0.000026 -0.001636 17 H -0.000874 0.000001 -0.000038 -0.000021 -0.002022 18 H -0.025164 -0.000038 -0.004040 0.001863 -0.000026 19 H 0.472290 -0.000021 0.001858 -0.006045 -0.000026 20 H -0.000021 0.415187 -0.000605 -0.000865 -0.000032 21 H 0.001858 -0.000605 0.457515 -0.025186 0.000001 22 H -0.006045 -0.000865 -0.025186 0.472122 -0.000006 23 H -0.000026 -0.000032 0.000001 -0.000006 0.422374 Mulliken atomic charges: 1 1 C -0.350885 2 C -0.350714 3 C 0.896988 4 O -0.716268 5 C 0.897082 6 O -0.583349 7 O -0.583105 8 H 0.287595 9 H 0.287601 10 C -0.207966 11 C -0.248224 12 C -0.454763 13 C -0.247669 14 C -0.454814 15 C -0.207751 16 H 0.242900 17 H 0.262538 18 H 0.257649 19 H 0.255160 20 H 0.262333 21 H 0.257627 22 H 0.255104 23 H 0.242930 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063290 2 C -0.063113 3 C 0.896988 4 O -0.716268 5 C 0.897082 6 O -0.583349 7 O -0.583105 10 C 0.034934 11 C 0.014314 12 C 0.058046 13 C 0.014664 14 C 0.057918 15 C 0.035179 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.089569 2 C -0.090936 3 C 1.222077 4 O -0.869346 5 C 1.222108 6 O -0.765633 7 O -0.765502 8 H 0.039137 9 H 0.039246 10 C -0.094876 11 C -0.059891 12 C 0.048940 13 C -0.058522 14 C 0.049020 15 C -0.093714 16 H 0.058601 17 H 0.038277 18 H 0.028774 19 H 0.008265 20 H 0.037964 21 H 0.028726 22 H 0.008211 23 H 0.058643 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050432 2 C -0.051689 3 C 1.222077 4 O -0.869346 5 C 1.222108 6 O -0.765633 7 O -0.765502 8 H 0.000000 9 H 0.000000 10 C -0.036275 11 C -0.021614 12 C 0.085979 13 C -0.020558 14 C 0.085957 15 C -0.035072 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.4908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5161 Y= -0.0146 Z= -2.2060 Tot= 5.9409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0042 YY= -84.6365 ZZ= -70.1040 XY= 0.0028 XZ= -2.0935 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7559 YY= -4.3883 ZZ= 10.1442 XY= 0.0028 XZ= -2.0935 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5218 YYY= -0.1919 ZZZ= 1.6613 XYY= -30.7526 XXY= 0.1503 XXZ= -14.3739 XZZ= -0.5288 YZZ= 0.0130 YYZ= -5.9460 XYZ= -0.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5201 YYYY= -857.4434 ZZZZ= -408.7812 XXXY= 0.2852 XXXZ= 12.9173 YYYX= -0.1151 YYYZ= 0.0315 ZZZX= 7.5535 ZZZY= -0.0484 XXYY= -375.4371 XXZZ= -245.9641 YYZZ= -186.0663 XXYZ= 0.1142 YYXZ= 0.9604 ZZXY= -0.0302 N-N= 8.242893402642D+02 E-N=-3.065700682142D+03 KE= 6.044417609818D+02 Exact polarizability: 102.662 -0.027 111.373 5.182 -0.025 74.919 Approx polarizability: 99.883 -0.034 122.569 7.877 -0.054 70.687 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 --- -648.2538 -2.8956 -1.8162 -0.0005 -0.0004 -0.0002 Low frequencies --- 4.8834 42.8149 131.3909 ****** 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 -- -648.2538 42.8124 131.3908 Red. masses -- 7.8764 4.4588 6.9124 Frc consts -- 1.9502 0.0048 0.0703 IR Inten -- 67.3661 0.5156 0.0053 Raman Activ -- 122.7814 0.4908 3.1546 Depolar (P) -- 0.5625 0.7499 0.7500 Depolar (U) -- 0.7200 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.11 -0.23 -0.02 0.02 -0.03 0.02 -0.15 0.04 2 6 0.29 -0.11 -0.23 0.02 0.02 0.03 -0.02 -0.15 -0.03 3 6 0.03 -0.01 0.00 0.00 -0.05 0.08 -0.10 -0.06 0.02 4 8 0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 5 6 0.03 0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 6 8 -0.02 0.00 0.00 -0.01 -0.07 0.18 -0.32 -0.01 0.10 7 8 -0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 0.00 -0.11 8 1 -0.20 -0.04 0.10 -0.05 0.07 -0.04 0.00 -0.20 0.08 9 1 -0.21 0.04 0.10 0.05 0.07 0.05 0.00 -0.20 -0.08 10 6 0.04 0.10 0.04 -0.05 -0.09 -0.07 0.10 0.14 -0.04 11 6 -0.33 -0.09 0.17 0.10 0.04 0.11 -0.19 0.04 0.06 12 6 -0.01 0.00 0.00 0.10 0.19 0.05 -0.04 0.03 0.01 13 6 -0.34 0.09 0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 14 6 -0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 15 6 0.04 -0.10 0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 16 1 0.21 0.00 -0.15 -0.07 -0.20 -0.12 0.18 0.18 -0.07 17 1 -0.13 -0.06 0.07 0.17 0.04 0.20 -0.35 0.02 0.09 18 1 0.02 -0.01 -0.10 0.18 0.35 0.02 -0.03 -0.02 -0.07 19 1 0.10 0.03 0.13 0.19 0.14 0.11 0.01 0.08 0.09 20 1 -0.13 0.06 0.07 -0.17 0.04 -0.20 0.35 0.02 -0.09 21 1 0.02 0.01 -0.10 -0.18 0.34 -0.03 0.03 -0.02 0.07 22 1 0.10 -0.03 0.13 -0.20 0.13 -0.11 -0.01 0.08 -0.09 23 1 0.21 0.00 -0.15 0.07 -0.19 0.12 -0.19 0.18 0.07 4 5 6 A A A Frequencies -- 155.0015 192.6619 229.8735 Red. masses -- 8.9969 13.6119 5.5543 Frc consts -- 0.1274 0.2977 0.1729 IR Inten -- 6.3390 0.2249 0.8702 Raman Activ -- 1.5713 0.1623 2.2091 Depolar (P) -- 0.4307 0.7499 0.7499 Depolar (U) -- 0.6021 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.19 -0.02 0.00 0.10 0.04 0.12 -0.06 2 6 -0.05 0.00 0.19 -0.02 0.00 0.10 -0.04 0.12 0.06 3 6 0.12 0.00 0.03 0.13 0.01 -0.04 0.04 0.07 0.06 4 8 0.11 0.00 0.04 0.60 0.00 -0.50 0.00 0.05 0.00 5 6 0.12 0.01 0.03 0.13 -0.01 -0.04 -0.04 0.07 -0.07 6 8 0.33 -0.02 -0.20 -0.15 0.04 0.23 0.10 0.05 0.06 7 8 0.33 0.02 -0.19 -0.15 -0.04 0.23 -0.10 0.05 -0.06 8 1 -0.05 0.02 0.17 -0.09 0.00 0.13 -0.08 0.15 -0.02 9 1 -0.05 -0.01 0.17 -0.09 0.00 0.13 0.08 0.15 0.02 10 6 -0.12 0.00 -0.05 -0.07 0.00 -0.03 0.10 -0.10 -0.09 11 6 -0.17 0.00 0.02 -0.08 0.00 -0.01 -0.23 -0.13 0.19 12 6 -0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 -0.05 0.09 13 6 -0.18 0.00 0.02 -0.08 0.00 -0.01 0.23 -0.13 -0.19 14 6 -0.23 0.00 0.03 -0.12 0.00 0.00 0.08 -0.05 -0.09 15 6 -0.12 0.00 -0.05 -0.07 0.00 -0.03 -0.10 -0.10 0.09 16 1 -0.07 0.00 -0.08 -0.05 0.00 -0.04 0.16 -0.12 -0.15 17 1 -0.20 -0.01 0.04 -0.08 0.00 -0.01 -0.25 -0.14 0.23 18 1 -0.22 0.02 0.04 -0.12 -0.02 -0.01 -0.09 -0.13 0.04 19 1 -0.24 -0.01 0.02 -0.12 -0.01 0.00 -0.05 0.10 0.20 20 1 -0.20 0.01 0.04 -0.08 0.00 0.00 0.26 -0.14 -0.22 21 1 -0.22 -0.02 0.04 -0.12 0.02 -0.01 0.09 -0.12 -0.04 22 1 -0.23 0.01 0.03 -0.12 0.00 0.00 0.04 0.10 -0.20 23 1 -0.07 0.00 -0.08 -0.06 0.00 -0.04 -0.15 -0.12 0.14 7 8 9 A A A Frequencies -- 263.1311 265.2803 403.1855 Red. masses -- 1.9217 3.6789 3.4710 Frc consts -- 0.0784 0.1525 0.3324 IR Inten -- 0.0741 3.6102 5.7757 Raman Activ -- 0.8575 4.8579 12.2111 Depolar (P) -- 0.7498 0.7458 0.4462 Depolar (U) -- 0.8570 0.8544 0.6170 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.03 0.00 0.02 0.09 -0.01 -0.15 2 6 -0.01 0.00 0.02 0.03 0.00 0.01 0.09 0.01 -0.15 3 6 0.00 0.00 0.01 0.03 0.00 0.05 0.03 0.00 -0.06 4 8 0.00 0.01 0.01 0.01 0.00 0.05 -0.05 0.00 -0.04 5 6 0.00 0.00 0.00 0.03 0.00 0.05 0.03 0.00 -0.06 6 8 0.03 0.00 -0.04 0.05 -0.02 0.08 0.06 -0.04 0.07 7 8 -0.02 0.01 0.05 0.06 0.01 0.06 0.06 0.04 0.07 8 1 0.01 0.00 -0.01 0.05 0.00 0.01 0.10 0.00 -0.17 9 1 0.00 0.00 0.02 0.05 0.00 0.00 0.10 0.00 -0.17 10 6 0.03 0.04 -0.03 -0.21 0.00 0.08 -0.08 0.00 0.13 11 6 -0.05 0.00 0.00 -0.06 0.00 -0.09 0.10 0.02 -0.04 12 6 0.17 -0.03 -0.07 0.10 0.01 -0.15 -0.15 -0.01 0.05 13 6 0.04 0.00 -0.01 -0.07 0.00 -0.09 0.10 -0.02 -0.04 14 6 -0.15 -0.03 0.04 0.16 0.01 -0.17 -0.15 0.00 0.05 15 6 -0.07 0.04 0.04 -0.20 -0.01 0.07 -0.08 0.00 0.13 16 1 0.07 0.04 -0.07 -0.40 0.00 0.22 -0.21 -0.01 0.22 17 1 -0.11 -0.01 -0.02 -0.08 -0.01 -0.10 0.16 0.04 -0.08 18 1 0.32 0.12 -0.32 0.11 -0.04 -0.22 -0.20 0.01 0.25 19 1 0.43 -0.22 0.10 0.16 0.06 -0.07 -0.32 -0.01 -0.13 20 1 0.09 -0.01 0.00 -0.12 0.01 -0.11 0.16 -0.03 -0.08 21 1 -0.28 0.13 0.27 0.22 -0.01 -0.32 -0.21 0.00 0.25 22 1 -0.39 -0.23 -0.11 0.31 0.02 -0.03 -0.32 0.01 -0.13 23 1 -0.15 0.04 0.10 -0.36 -0.01 0.19 -0.22 0.01 0.22 10 11 12 A A A Frequencies -- 436.2294 483.4651 588.1578 Red. masses -- 8.3163 5.9997 4.1065 Frc consts -- 0.9324 0.8262 0.8370 IR Inten -- 11.0923 0.3563 0.2527 Raman Activ -- 1.5529 10.4258 5.7839 Depolar (P) -- 0.7479 0.7500 0.7500 Depolar (U) -- 0.8558 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.03 0.07 -0.24 -0.04 0.27 -0.02 -0.03 0.02 2 6 0.18 -0.03 0.07 0.24 -0.04 -0.27 0.02 -0.03 -0.02 3 6 0.07 0.01 0.08 0.13 0.07 -0.14 0.02 0.02 -0.01 4 8 0.19 0.00 0.22 0.00 0.06 0.00 0.00 0.03 0.00 5 6 0.07 -0.01 0.08 -0.13 0.07 0.14 -0.02 0.02 0.01 6 8 -0.22 0.20 -0.24 0.03 0.04 0.14 0.02 0.02 0.03 7 8 -0.22 -0.20 -0.24 -0.03 0.04 -0.14 -0.02 0.02 -0.03 8 1 0.23 -0.01 0.08 -0.21 -0.19 0.38 0.04 -0.06 0.02 9 1 0.24 0.01 0.07 0.21 -0.19 -0.38 -0.04 -0.06 -0.02 10 6 -0.07 0.01 0.10 0.02 0.02 -0.08 0.20 -0.14 0.00 11 6 0.07 0.00 -0.06 0.05 0.00 0.02 -0.02 -0.03 -0.15 12 6 -0.07 -0.01 -0.02 0.03 -0.10 0.04 -0.03 0.15 -0.16 13 6 0.07 0.00 -0.06 -0.05 0.00 -0.02 0.02 -0.03 0.15 14 6 -0.07 0.00 -0.02 -0.03 -0.11 -0.04 0.03 0.15 0.16 15 6 -0.07 -0.01 0.10 -0.02 0.02 0.08 -0.20 -0.14 0.00 16 1 -0.20 -0.01 0.18 0.05 -0.03 -0.13 0.47 -0.06 -0.14 17 1 0.15 0.02 -0.12 -0.03 -0.01 -0.03 0.04 -0.05 0.07 18 1 -0.11 0.00 0.11 0.06 -0.06 0.03 -0.08 0.09 -0.11 19 1 -0.17 0.01 -0.12 0.06 -0.12 0.06 -0.09 0.09 -0.25 20 1 0.15 -0.02 -0.12 0.03 -0.01 0.03 -0.03 -0.05 -0.07 21 1 -0.11 0.00 0.11 -0.06 -0.06 -0.03 0.08 0.09 0.11 22 1 -0.17 -0.01 -0.12 -0.06 -0.12 -0.06 0.09 0.09 0.25 23 1 -0.20 0.01 0.18 -0.05 -0.03 0.13 -0.47 -0.07 0.14 13 14 15 A A A Frequencies -- 619.4075 635.2709 648.8745 Red. masses -- 3.0780 5.8147 4.5381 Frc consts -- 0.6958 1.3826 1.1257 IR Inten -- 0.4994 0.0766 11.2127 Raman Activ -- 3.9578 16.4150 1.2396 Depolar (P) -- 0.7500 0.2754 0.7498 Depolar (U) -- 0.8571 0.4319 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.05 0.06 -0.02 -0.05 0.20 -0.12 0.01 2 6 -0.05 -0.07 -0.05 0.06 0.03 -0.05 -0.20 -0.12 -0.01 3 6 -0.01 0.05 -0.06 0.06 0.05 -0.05 -0.15 0.09 -0.05 4 8 0.00 0.06 0.00 -0.03 0.00 0.03 0.00 0.10 0.00 5 6 0.01 0.05 0.06 0.06 -0.05 -0.05 0.15 0.09 0.05 6 8 0.06 -0.01 0.07 -0.01 0.07 0.01 0.12 -0.05 0.09 7 8 -0.06 -0.01 -0.07 -0.01 -0.07 0.02 -0.12 -0.05 -0.09 8 1 0.11 -0.19 0.13 0.11 0.01 -0.10 0.36 -0.28 0.08 9 1 -0.11 -0.19 -0.13 0.12 0.00 -0.10 -0.36 -0.28 -0.08 10 6 -0.09 -0.04 0.18 -0.15 -0.04 -0.18 0.02 0.06 -0.12 11 6 -0.12 -0.04 0.02 -0.03 0.30 0.02 0.08 0.04 0.00 12 6 0.00 0.07 -0.04 0.07 0.06 0.20 0.01 -0.05 0.04 13 6 0.12 -0.04 -0.02 -0.03 -0.30 0.02 -0.08 0.04 0.00 14 6 0.00 0.07 0.04 0.07 -0.06 0.20 -0.01 -0.05 -0.03 15 6 0.09 -0.04 -0.18 -0.15 0.03 -0.18 -0.03 0.06 0.12 16 1 -0.28 0.06 0.39 -0.08 0.20 -0.06 0.13 -0.01 -0.25 17 1 -0.02 -0.03 0.05 -0.10 0.28 0.14 -0.02 0.03 -0.03 18 1 0.07 0.10 -0.22 0.12 -0.02 -0.05 -0.04 -0.07 0.16 19 1 0.18 0.04 0.12 0.16 -0.11 0.22 -0.12 -0.02 -0.08 20 1 0.02 -0.03 -0.05 -0.10 -0.28 0.14 0.02 0.03 0.03 21 1 -0.07 0.10 0.22 0.11 0.02 -0.05 0.04 -0.07 -0.16 22 1 -0.18 0.04 -0.12 0.16 0.12 0.22 0.12 -0.02 0.08 23 1 0.28 0.06 -0.39 -0.08 -0.20 -0.06 -0.13 -0.01 0.25 16 17 18 A A A Frequencies -- 685.8437 791.5832 810.4786 Red. masses -- 10.5837 8.3332 3.4131 Frc consts -- 2.9332 3.0765 1.3210 IR Inten -- 1.7269 20.7449 3.4697 Raman Activ -- 10.3047 0.4373 5.9613 Depolar (P) -- 0.1276 0.7495 0.3475 Depolar (U) -- 0.2263 0.8568 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 0.12 0.35 0.15 -0.04 -0.03 0.02 2 6 0.00 0.05 0.05 -0.12 0.35 -0.15 -0.04 0.03 0.02 3 6 0.03 0.36 -0.06 -0.13 -0.04 -0.28 0.20 -0.05 -0.18 4 8 -0.21 0.00 -0.13 0.00 -0.03 0.00 -0.04 0.00 0.13 5 6 0.04 -0.36 -0.06 0.13 -0.04 0.28 0.20 0.05 -0.19 6 8 0.10 0.39 0.09 -0.08 -0.21 -0.01 -0.06 -0.02 0.04 7 8 0.10 -0.39 0.09 0.08 -0.21 0.01 -0.06 0.02 0.04 8 1 -0.20 0.21 -0.08 0.03 0.30 0.24 -0.06 -0.03 0.03 9 1 -0.20 -0.21 -0.08 -0.03 0.30 -0.24 -0.06 0.03 0.03 10 6 0.05 0.00 0.03 0.04 -0.03 0.01 0.05 -0.02 -0.03 11 6 -0.02 -0.11 0.01 -0.04 0.00 0.00 -0.01 -0.06 0.02 12 6 -0.02 -0.02 -0.05 -0.01 0.00 -0.02 -0.03 0.01 0.00 13 6 -0.02 0.11 0.01 0.04 0.00 0.00 -0.01 0.06 0.02 14 6 -0.02 0.02 -0.05 0.01 0.00 0.01 -0.03 -0.01 0.00 15 6 0.05 0.00 0.03 -0.04 -0.03 -0.01 0.05 0.02 -0.03 16 1 -0.03 -0.06 0.04 0.06 -0.01 0.01 -0.30 0.00 0.25 17 1 -0.13 -0.13 0.05 0.11 0.02 -0.06 -0.37 -0.14 0.25 18 1 0.00 0.06 -0.04 0.01 0.01 -0.09 0.02 0.09 -0.07 19 1 0.01 0.01 -0.01 0.07 -0.01 0.05 0.04 -0.05 0.04 20 1 -0.13 0.13 0.05 -0.12 0.03 0.06 -0.38 0.14 0.25 21 1 0.00 -0.06 -0.04 -0.01 0.00 0.09 0.03 -0.09 -0.07 22 1 0.01 -0.01 -0.01 -0.06 -0.01 -0.05 0.04 0.05 0.04 23 1 -0.03 0.06 0.04 -0.07 -0.01 -0.01 -0.30 0.00 0.25 19 20 21 A A A Frequencies -- 819.3738 847.6417 861.3548 Red. masses -- 1.4528 6.5382 3.5338 Frc consts -- 0.5747 2.7678 1.5447 IR Inten -- 130.8720 1.6434 12.3367 Raman Activ -- 7.8968 10.2162 16.5478 Depolar (P) -- 0.2200 0.7500 0.0225 Depolar (U) -- 0.3607 0.8571 0.0440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.14 -0.02 -0.17 0.01 0.01 0.00 2 6 0.02 0.02 -0.03 -0.14 -0.02 0.17 0.02 -0.01 0.00 3 6 -0.07 0.01 0.06 0.33 -0.03 -0.27 -0.03 0.00 0.02 4 8 0.03 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 5 6 -0.07 -0.01 0.06 -0.33 -0.03 0.26 -0.03 0.00 0.02 6 8 0.01 0.00 -0.02 -0.07 0.04 0.07 0.01 0.00 -0.01 7 8 0.01 0.00 -0.02 0.07 0.04 -0.07 0.01 0.00 -0.01 8 1 0.29 0.01 -0.16 0.33 -0.03 -0.25 -0.10 -0.03 0.09 9 1 0.29 -0.01 -0.16 -0.33 -0.03 0.25 -0.10 0.03 0.08 10 6 0.04 -0.02 -0.05 -0.04 0.03 -0.02 0.07 -0.01 0.04 11 6 -0.01 -0.04 -0.01 0.02 -0.04 -0.01 0.02 0.15 0.10 12 6 0.02 0.00 0.04 0.04 0.01 0.00 -0.05 0.21 -0.17 13 6 -0.01 0.04 -0.01 -0.02 -0.04 0.01 0.03 -0.14 0.10 14 6 0.02 0.01 0.04 -0.04 0.01 0.00 -0.05 -0.21 -0.17 15 6 0.04 0.02 -0.05 0.04 0.04 0.02 0.07 0.01 0.04 16 1 -0.31 0.04 0.25 0.05 0.01 -0.11 -0.05 0.11 0.21 17 1 -0.37 -0.12 0.21 -0.16 -0.07 0.04 -0.07 0.11 0.40 18 1 -0.02 -0.05 0.10 0.00 0.04 0.16 -0.09 0.21 -0.09 19 1 -0.04 0.01 -0.02 -0.04 0.01 -0.08 -0.06 0.17 -0.20 20 1 -0.37 0.11 0.21 0.16 -0.07 -0.04 -0.07 -0.11 0.40 21 1 -0.02 0.05 0.10 0.00 0.04 -0.16 -0.08 -0.21 -0.08 22 1 -0.04 -0.01 -0.02 0.04 0.01 0.08 -0.06 -0.17 -0.19 23 1 -0.31 -0.04 0.25 -0.05 0.01 0.11 -0.05 -0.11 0.21 22 23 24 A A A Frequencies -- 897.3081 926.2129 937.8452 Red. masses -- 1.1938 7.1487 1.7709 Frc consts -- 0.5663 3.6132 0.9177 IR Inten -- 4.4687 1.1639 0.9410 Raman Activ -- 10.1904 4.0531 16.0070 Depolar (P) -- 0.4484 0.5377 0.7500 Depolar (U) -- 0.6191 0.6994 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.27 0.03 0.28 0.05 -0.02 -0.01 2 6 0.01 -0.02 0.02 0.27 -0.03 0.28 -0.05 -0.02 0.02 3 6 0.01 0.00 -0.01 -0.01 -0.06 -0.06 0.05 -0.01 0.00 4 8 -0.02 0.00 0.00 -0.28 0.00 -0.27 0.00 -0.01 0.00 5 6 0.01 0.00 -0.01 -0.01 0.06 -0.06 -0.05 -0.01 0.00 6 8 0.00 0.00 0.00 -0.05 -0.09 -0.03 -0.01 0.01 0.00 7 8 0.00 0.00 0.00 -0.05 0.09 -0.03 0.01 0.02 0.00 8 1 -0.24 -0.02 0.16 0.15 0.14 0.27 -0.09 -0.09 0.10 9 1 -0.24 0.02 0.16 0.15 -0.14 0.28 0.09 -0.09 -0.09 10 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.08 -0.05 -0.02 11 6 -0.01 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.12 0.04 12 6 0.07 -0.02 0.00 -0.03 -0.01 0.02 -0.04 -0.04 -0.01 13 6 -0.01 -0.02 0.00 0.01 0.00 -0.02 0.02 0.11 -0.05 14 6 0.07 0.02 0.00 -0.03 0.01 0.02 0.04 -0.04 0.01 15 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.08 -0.05 0.02 16 1 -0.06 0.06 0.05 -0.18 0.03 0.13 -0.16 -0.06 0.14 17 1 -0.04 0.02 0.00 0.08 0.00 -0.07 0.50 0.21 -0.20 18 1 -0.15 -0.34 0.28 0.07 0.11 -0.11 -0.01 -0.10 -0.17 19 1 -0.27 0.26 -0.21 0.11 -0.14 0.10 0.06 -0.09 0.07 20 1 -0.04 -0.02 -0.01 0.10 -0.01 -0.08 -0.50 0.21 0.20 21 1 -0.15 0.34 0.28 0.07 -0.10 -0.11 0.01 -0.09 0.18 22 1 -0.27 -0.26 -0.21 0.11 0.14 0.10 -0.06 -0.09 -0.07 23 1 -0.05 -0.06 0.05 -0.19 -0.03 0.13 0.15 -0.07 -0.14 25 26 27 A A A Frequencies -- 952.7018 973.5729 1010.0847 Red. masses -- 2.3842 1.2464 7.6625 Frc consts -- 1.2750 0.6960 4.6061 IR Inten -- 3.4115 21.5534 101.4968 Raman Activ -- 1.4834 23.2291 0.1540 Depolar (P) -- 0.7498 0.5503 0.7494 Depolar (U) -- 0.8570 0.7099 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.02 0.03 -0.14 -0.04 -0.14 2 6 0.01 -0.01 0.01 0.00 0.02 0.03 0.14 -0.04 0.14 3 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.12 -0.04 4 8 0.00 0.01 0.00 -0.02 0.00 -0.01 0.00 0.55 0.00 5 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.12 0.04 6 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 7 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 8 1 0.06 0.02 -0.06 0.46 0.09 -0.26 -0.26 0.25 -0.33 9 1 -0.07 0.02 0.06 0.46 -0.09 -0.26 0.27 0.25 0.33 10 6 0.10 0.01 0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.01 11 6 0.00 -0.07 -0.09 -0.02 0.01 0.04 0.00 0.03 0.02 12 6 0.03 0.02 0.19 0.02 0.00 -0.03 -0.01 -0.01 -0.01 13 6 0.00 -0.07 0.09 -0.02 -0.01 0.04 0.00 0.03 -0.02 14 6 -0.03 0.02 -0.19 0.02 0.00 -0.04 0.01 -0.01 0.01 15 6 -0.10 0.01 -0.04 -0.03 0.02 0.04 -0.01 -0.01 0.01 16 1 0.12 0.21 0.16 0.27 -0.07 -0.21 -0.09 -0.03 0.05 17 1 0.22 -0.02 -0.33 -0.09 0.00 0.07 0.05 0.04 -0.01 18 1 0.11 0.21 0.18 -0.07 -0.14 0.05 -0.01 -0.02 -0.03 19 1 0.08 0.12 0.28 -0.09 0.16 -0.06 0.01 -0.03 0.00 20 1 -0.22 -0.02 0.33 -0.09 0.00 0.07 -0.06 0.04 0.01 21 1 -0.11 0.21 -0.18 -0.07 0.14 0.05 0.01 -0.02 0.03 22 1 -0.08 0.12 -0.28 -0.09 -0.16 -0.06 -0.01 -0.03 0.00 23 1 -0.12 0.20 -0.16 0.27 0.07 -0.21 0.09 -0.03 -0.05 28 29 30 A A A Frequencies -- 1066.2427 1067.3193 1097.2275 Red. masses -- 2.6840 1.7588 2.2128 Frc consts -- 1.7978 1.1805 1.5696 IR Inten -- 7.1400 4.8172 22.2372 Raman Activ -- 10.1320 14.8856 2.8380 Depolar (P) -- 0.2236 0.7496 0.7499 Depolar (U) -- 0.3655 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.10 -0.03 -0.03 0.05 0.01 0.01 2 6 -0.02 -0.01 0.01 0.09 -0.03 0.03 -0.05 0.01 -0.01 3 6 0.01 0.00 -0.01 -0.06 0.05 -0.07 0.04 -0.03 0.03 4 8 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 0.04 0.00 5 6 0.01 0.00 -0.02 0.06 0.05 0.07 -0.04 -0.03 -0.03 6 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.08 0.08 -0.09 0.42 0.18 -0.41 -0.14 -0.10 0.18 9 1 0.10 -0.09 -0.11 -0.41 0.18 0.40 0.14 -0.10 -0.18 10 6 -0.08 0.12 -0.08 0.02 -0.03 0.03 -0.02 -0.05 0.15 11 6 0.01 -0.14 0.01 0.00 0.07 0.02 0.01 0.11 -0.02 12 6 0.04 0.16 0.05 -0.04 -0.02 0.03 0.02 -0.04 0.08 13 6 0.01 0.13 0.01 0.00 0.07 -0.02 -0.01 0.11 0.02 14 6 0.04 -0.16 0.05 0.04 -0.03 -0.03 -0.02 -0.04 -0.08 15 6 -0.08 -0.12 -0.08 -0.02 -0.04 -0.04 0.02 -0.05 -0.15 16 1 -0.11 0.13 -0.07 0.07 -0.07 -0.03 0.46 -0.12 -0.26 17 1 0.43 -0.10 0.12 -0.03 0.05 0.14 -0.18 0.07 0.19 18 1 0.00 0.20 0.22 0.01 -0.04 -0.16 0.03 -0.05 0.03 19 1 -0.03 0.25 0.02 0.09 -0.07 0.14 0.00 -0.07 0.06 20 1 0.43 0.10 0.13 0.04 0.06 -0.13 0.19 0.06 -0.19 21 1 0.00 -0.20 0.21 -0.01 -0.05 0.17 -0.03 -0.05 -0.03 22 1 -0.02 -0.25 0.03 -0.09 -0.08 -0.14 0.00 -0.07 -0.06 23 1 -0.11 -0.13 -0.07 -0.07 -0.08 0.03 -0.46 -0.12 0.26 31 32 33 A A A Frequencies -- 1116.4266 1149.1093 1161.0293 Red. masses -- 1.4134 1.5540 2.1331 Frc consts -- 1.0380 1.2090 1.6942 IR Inten -- 2.4647 0.1859 27.7311 Raman Activ -- 2.0299 0.2499 0.7598 Depolar (P) -- 0.6964 0.7496 0.7490 Depolar (U) -- 0.8211 0.8569 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.01 0.02 0.04 0.03 0.04 0.10 2 6 -0.02 -0.02 0.01 -0.01 0.02 -0.04 -0.03 0.04 -0.10 3 6 0.00 0.01 -0.02 0.02 -0.02 0.03 0.08 -0.07 0.10 4 8 0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.07 0.00 5 6 0.00 -0.01 -0.02 -0.02 -0.02 -0.03 -0.08 -0.08 -0.10 6 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 0.14 0.22 -0.21 0.23 0.00 -0.03 0.56 -0.06 -0.03 9 1 0.14 -0.21 -0.21 -0.23 -0.01 0.03 -0.57 -0.08 0.02 10 6 0.05 0.01 -0.04 0.09 -0.04 0.00 -0.03 0.02 -0.03 11 6 -0.04 0.03 0.07 0.01 0.06 -0.01 0.02 -0.02 -0.02 12 6 -0.02 -0.06 -0.03 0.08 -0.02 0.02 -0.09 0.01 0.00 13 6 -0.04 -0.03 0.07 -0.01 0.06 0.00 -0.02 -0.02 0.02 14 6 -0.02 0.06 -0.03 -0.08 -0.02 -0.02 0.09 0.01 0.00 15 6 0.05 -0.01 -0.04 -0.09 -0.04 0.00 0.03 0.02 0.03 16 1 -0.24 0.14 0.27 -0.30 0.03 0.34 0.02 -0.03 -0.11 17 1 0.39 0.11 -0.16 -0.28 0.00 0.20 -0.01 -0.02 -0.04 18 1 -0.03 -0.15 -0.11 0.00 -0.07 0.21 0.02 0.09 -0.23 19 1 0.01 0.01 0.03 -0.12 0.01 -0.16 0.13 -0.04 0.18 20 1 0.39 -0.11 -0.15 0.28 0.00 -0.20 0.00 -0.02 0.04 21 1 -0.03 0.15 -0.11 0.00 -0.07 -0.21 -0.02 0.09 0.23 22 1 0.01 -0.01 0.03 0.12 0.01 0.16 -0.13 -0.05 -0.18 23 1 -0.23 -0.14 0.27 0.30 0.03 -0.34 -0.02 -0.03 0.11 34 35 36 A A A Frequencies -- 1166.1872 1181.9748 1189.2402 Red. masses -- 1.5237 1.5743 1.6807 Frc consts -- 1.2209 1.2958 1.4005 IR Inten -- 27.7113 15.4642 2.5678 Raman Activ -- 29.1817 1.6149 8.9342 Depolar (P) -- 0.2230 0.7499 0.4748 Depolar (U) -- 0.3647 0.8571 0.6438 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.03 -0.03 0.00 0.04 0.02 0.03 0.01 2 6 0.02 -0.08 0.03 0.03 0.00 -0.04 0.02 -0.03 0.01 3 6 -0.04 0.02 -0.04 0.00 -0.01 0.02 -0.02 0.01 -0.01 4 8 0.04 0.00 0.04 0.00 0.01 0.00 0.02 0.00 0.02 5 6 -0.04 -0.02 -0.04 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 6 8 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 -0.21 0.54 -0.24 0.28 0.04 -0.12 -0.14 0.24 -0.09 9 1 -0.19 -0.54 -0.24 -0.28 0.04 0.12 -0.13 -0.24 -0.09 10 6 0.02 -0.04 0.03 -0.03 0.02 0.05 -0.06 0.10 -0.01 11 6 -0.02 0.01 -0.05 -0.07 -0.01 0.07 0.07 0.00 0.02 12 6 0.01 0.05 0.03 0.10 0.00 -0.03 -0.01 -0.09 -0.03 13 6 -0.02 -0.01 -0.05 0.07 -0.01 -0.07 0.07 0.00 0.02 14 6 0.01 -0.05 0.03 -0.10 0.00 0.03 -0.01 0.09 -0.03 15 6 0.02 0.04 0.03 0.03 0.02 -0.05 -0.06 -0.10 -0.01 16 1 0.01 -0.14 -0.03 0.20 -0.02 -0.15 0.18 0.33 -0.04 17 1 -0.16 0.01 -0.14 0.34 0.07 -0.20 -0.13 -0.07 0.38 18 1 0.01 0.10 0.08 -0.04 -0.11 0.24 0.01 -0.04 -0.04 19 1 -0.02 0.02 -0.02 -0.16 0.09 -0.23 -0.01 -0.24 -0.09 20 1 -0.16 -0.01 -0.14 -0.34 0.07 0.20 -0.13 0.08 0.38 21 1 0.02 -0.10 0.08 0.04 -0.11 -0.24 0.01 0.04 -0.04 22 1 -0.02 -0.02 -0.02 0.16 0.09 0.23 -0.01 0.24 -0.09 23 1 0.01 0.14 -0.03 -0.20 -0.02 0.15 0.19 -0.33 -0.04 37 38 39 A A A Frequencies -- 1294.2168 1303.2779 1317.5007 Red. masses -- 1.2211 2.0912 1.5893 Frc consts -- 1.2051 2.0928 1.6254 IR Inten -- 1.1727 220.8690 115.1833 Raman Activ -- 9.8163 61.1015 10.9239 Depolar (P) -- 0.7497 0.2234 0.2186 Depolar (U) -- 0.8569 0.3652 0.3588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.07 0.05 -0.02 -0.02 0.03 -0.03 2 6 0.00 0.01 0.00 -0.07 -0.05 -0.02 -0.02 -0.03 -0.03 3 6 0.01 0.00 0.00 0.12 -0.06 0.10 0.08 -0.05 0.09 4 8 0.00 0.01 0.00 -0.08 0.00 -0.07 -0.05 0.00 -0.05 5 6 -0.01 0.00 0.00 0.12 0.06 0.10 0.08 0.05 0.09 6 8 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.01 -0.01 7 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 8 1 0.01 -0.02 0.02 0.04 0.10 -0.11 -0.15 0.21 -0.11 9 1 -0.01 -0.02 -0.02 0.04 -0.10 -0.11 -0.15 -0.21 -0.11 10 6 0.03 0.04 0.02 0.03 0.05 0.02 0.00 -0.02 0.00 11 6 0.05 -0.04 0.05 -0.02 0.02 -0.03 0.02 0.00 -0.01 12 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.01 0.01 13 6 -0.05 -0.04 -0.05 -0.02 -0.02 -0.03 0.02 0.00 -0.01 14 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 15 6 -0.03 0.04 -0.02 0.03 -0.05 0.02 0.00 0.02 0.00 16 1 0.16 0.35 0.14 0.17 0.42 0.17 -0.15 -0.34 -0.12 17 1 0.29 -0.06 0.47 -0.19 0.03 -0.31 0.16 -0.02 0.34 18 1 -0.01 -0.03 -0.03 0.04 0.19 0.14 -0.05 -0.25 -0.17 19 1 0.01 -0.09 -0.02 -0.02 -0.06 -0.05 0.04 -0.04 0.04 20 1 -0.29 -0.06 -0.47 -0.20 -0.03 -0.32 0.16 0.03 0.34 21 1 0.01 -0.03 0.03 0.04 -0.19 0.14 -0.06 0.25 -0.17 22 1 -0.01 -0.09 0.02 -0.02 0.05 -0.06 0.04 0.04 0.04 23 1 -0.17 0.35 -0.14 0.17 -0.41 0.17 -0.15 0.34 -0.13 40 41 42 A A A Frequencies -- 1380.0734 1407.5525 1419.9607 Red. masses -- 1.1121 1.8139 1.0866 Frc consts -- 1.2480 2.1174 1.2908 IR Inten -- 4.9751 21.8463 1.5891 Raman Activ -- 8.5593 31.5790 3.9301 Depolar (P) -- 0.5593 0.2904 0.7494 Depolar (U) -- 0.7174 0.4501 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.01 2 6 0.01 0.01 -0.01 0.02 0.03 -0.02 0.00 -0.01 -0.01 3 6 -0.01 0.00 0.00 0.02 -0.02 0.04 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.02 0.02 0.04 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 8 1 -0.08 0.04 -0.01 -0.17 0.12 -0.06 -0.01 0.04 -0.02 9 1 -0.08 -0.04 -0.01 -0.17 -0.12 -0.06 0.01 0.04 0.02 10 6 0.00 0.01 0.01 -0.05 -0.07 -0.05 0.00 0.00 0.01 11 6 0.04 -0.01 -0.02 0.05 0.00 0.09 -0.03 0.00 0.02 12 6 -0.04 0.01 0.01 -0.01 -0.09 -0.06 -0.05 -0.01 0.00 13 6 0.04 0.01 -0.02 0.05 0.00 0.09 0.02 0.00 -0.02 14 6 -0.04 -0.01 0.01 -0.01 0.09 -0.06 0.05 -0.01 0.00 15 6 0.00 -0.01 0.01 -0.05 0.07 -0.06 0.00 0.00 -0.01 16 1 0.08 0.18 0.05 -0.07 -0.11 -0.07 -0.02 -0.04 0.00 17 1 -0.13 -0.03 -0.08 -0.04 0.00 -0.05 0.01 0.01 -0.01 18 1 -0.07 -0.23 -0.22 0.09 0.43 0.29 0.09 0.47 0.19 19 1 0.12 0.42 0.35 0.04 0.28 0.16 -0.06 -0.42 -0.20 20 1 -0.13 0.03 -0.08 -0.04 0.00 -0.05 -0.01 0.01 0.02 21 1 -0.07 0.23 -0.23 0.09 -0.42 0.29 -0.09 0.48 -0.19 22 1 0.13 -0.42 0.36 0.04 -0.29 0.17 0.06 -0.42 0.20 23 1 0.08 -0.17 0.06 -0.07 0.11 -0.07 0.02 -0.04 0.01 43 44 45 A A A Frequencies -- 1465.3441 1515.0946 1528.9867 Red. masses -- 1.5287 1.3793 1.4035 Frc consts -- 1.9340 1.8655 1.9331 IR Inten -- 4.8809 7.5090 1.1150 Raman Activ -- 1.6390 0.3274 0.3202 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.58 -0.28 0.00 -0.01 0.01 -0.01 0.00 0.00 9 1 0.23 0.58 0.28 0.00 -0.01 -0.01 0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.06 0.00 11 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 -0.02 -0.09 12 6 0.00 0.00 0.00 0.01 0.09 0.08 0.02 0.00 0.04 13 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.06 -0.02 0.09 14 6 0.00 0.00 0.00 -0.01 0.09 -0.08 -0.02 0.00 -0.04 15 6 0.00 0.00 0.00 0.02 -0.01 0.02 -0.01 0.06 0.00 16 1 0.02 0.03 0.00 0.02 0.08 0.02 -0.23 -0.42 -0.16 17 1 -0.01 0.00 0.02 -0.05 -0.02 -0.11 0.27 -0.03 0.38 18 1 -0.01 -0.05 -0.02 -0.07 -0.36 -0.23 0.01 -0.06 -0.02 19 1 0.01 0.02 0.02 -0.06 -0.46 -0.24 -0.03 -0.04 -0.02 20 1 0.01 0.00 -0.02 0.05 -0.02 0.11 -0.27 -0.03 -0.38 21 1 0.01 -0.05 0.02 0.07 -0.36 0.23 -0.01 -0.06 0.02 22 1 -0.01 0.02 -0.02 0.06 -0.46 0.24 0.03 -0.04 0.03 23 1 -0.02 0.02 0.00 -0.02 0.08 -0.02 0.23 -0.42 0.16 46 47 48 A A A Frequencies -- 1545.4652 1600.9402 1655.5859 Red. masses -- 2.3375 1.7055 3.6705 Frc consts -- 3.2895 2.5755 5.9275 IR Inten -- 31.2333 3.9986 7.2521 Raman Activ -- 92.4410 5.2453 6.0445 Depolar (P) -- 0.2794 0.4984 0.7436 Depolar (U) -- 0.4368 0.6653 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.19 0.00 -0.01 0.05 0.00 0.01 -0.21 0.02 2 6 -0.05 -0.19 0.00 -0.01 -0.05 0.00 0.01 0.21 0.02 3 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.02 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.02 6 8 0.01 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 7 8 0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 8 1 0.30 -0.16 0.17 0.05 -0.03 0.04 -0.13 0.10 -0.21 9 1 0.30 0.16 0.17 0.05 0.03 0.04 -0.13 -0.10 -0.21 10 6 0.03 0.08 0.02 -0.02 0.09 -0.03 0.07 0.22 0.05 11 6 0.00 0.06 -0.06 0.08 0.00 0.11 -0.05 0.09 -0.05 12 6 -0.01 -0.07 0.00 -0.01 0.04 -0.01 0.01 -0.05 0.02 13 6 0.00 -0.06 -0.06 0.08 0.00 0.11 -0.05 -0.09 -0.05 14 6 -0.01 0.07 0.00 -0.01 -0.04 -0.01 0.01 0.05 0.02 15 6 0.03 -0.08 0.02 -0.02 -0.09 -0.03 0.08 -0.22 0.05 16 1 -0.11 -0.19 -0.06 -0.20 -0.26 -0.16 -0.19 -0.28 -0.12 17 1 -0.01 0.03 0.22 -0.31 0.00 -0.42 -0.07 0.09 0.00 18 1 0.07 0.21 0.10 -0.06 -0.15 -0.10 0.15 0.22 -0.10 19 1 0.02 0.31 0.19 0.01 -0.13 -0.07 -0.17 0.23 -0.05 20 1 -0.01 -0.03 0.22 -0.31 0.00 -0.42 -0.07 -0.09 0.00 21 1 0.07 -0.21 0.10 -0.06 0.15 -0.10 0.14 -0.22 -0.09 22 1 0.02 -0.31 0.19 0.01 0.13 -0.07 -0.17 -0.23 -0.04 23 1 -0.11 0.19 -0.06 -0.21 0.26 -0.17 -0.19 0.28 -0.12 49 50 51 A A A Frequencies -- 1669.4330 1702.8900 1724.8895 Red. masses -- 1.1693 1.1366 2.6278 Frc consts -- 1.9201 1.9420 4.6064 IR Inten -- 17.5535 6.2480 14.1339 Raman Activ -- 14.0588 19.3512 12.3502 Depolar (P) -- 0.7500 0.6997 0.7500 Depolar (U) -- 0.8571 0.8233 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.01 0.03 -0.02 0.01 0.01 9 1 0.00 0.00 -0.01 0.01 0.01 0.03 0.02 0.01 -0.01 10 6 0.03 0.03 0.03 -0.01 -0.03 -0.01 0.13 0.10 0.12 11 6 0.02 -0.01 0.02 0.01 -0.02 0.02 0.11 -0.07 0.12 12 6 -0.01 0.04 -0.04 0.01 -0.01 0.05 -0.01 0.00 0.00 13 6 -0.02 -0.01 -0.02 0.01 0.02 0.02 -0.11 -0.07 -0.12 14 6 0.01 0.04 0.04 0.01 0.02 0.05 0.01 0.00 0.00 15 6 -0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.13 0.10 -0.12 16 1 -0.03 -0.13 -0.02 0.03 0.04 0.01 -0.10 -0.42 -0.04 17 1 -0.03 -0.02 -0.04 0.00 -0.02 -0.01 -0.12 -0.09 -0.20 18 1 -0.22 -0.19 0.40 0.21 0.16 -0.44 0.09 0.03 -0.32 19 1 0.35 -0.23 0.23 -0.35 0.19 -0.25 -0.18 0.09 -0.14 20 1 0.03 -0.02 0.04 0.00 0.02 -0.01 0.12 -0.09 0.20 21 1 0.22 -0.20 -0.39 0.22 -0.16 -0.44 -0.10 0.04 0.33 22 1 -0.35 -0.23 -0.23 -0.35 -0.20 -0.25 0.18 0.09 0.15 23 1 0.03 -0.13 0.02 0.03 -0.04 0.01 0.10 -0.42 0.05 52 53 54 A A A Frequencies -- 1980.7790 2064.6194 3206.6922 Red. masses -- 12.7062 12.3340 1.0742 Frc consts -- 29.3724 30.9767 6.5082 IR Inten -- 637.7431 230.3736 9.0389 Raman Activ -- 34.3464 96.3193 54.1742 Depolar (P) -- 0.7500 0.1212 0.7500 Depolar (U) -- 0.8571 0.2162 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 -0.03 0.04 -0.02 0.00 0.00 0.00 2 6 -0.02 -0.06 -0.02 -0.03 -0.04 -0.02 0.00 0.00 0.00 3 6 0.22 0.51 0.16 0.19 0.54 0.14 0.00 0.00 0.00 4 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 5 6 -0.22 0.51 -0.16 0.19 -0.54 0.14 0.00 0.00 0.00 6 8 -0.13 -0.34 -0.09 -0.11 -0.32 -0.08 0.00 0.00 0.00 7 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 8 1 -0.05 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 9 1 0.05 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 13 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 1 -0.04 0.00 0.00 0.02 -0.01 -0.01 0.00 0.01 0.00 18 1 -0.01 0.03 0.04 -0.01 -0.04 -0.02 0.10 -0.03 0.01 19 1 0.02 -0.01 0.03 0.00 -0.01 -0.01 -0.48 -0.21 0.46 20 1 0.04 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 21 1 0.01 0.03 -0.04 -0.01 0.04 -0.02 -0.10 -0.03 -0.01 22 1 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.48 -0.21 -0.46 23 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3227.9193 3289.8515 3304.4792 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5738 6.9392 7.0216 IR Inten -- 20.7243 3.3081 7.8687 Raman Activ -- 182.2179 18.4598 38.7273 Depolar (P) -- 0.1833 0.7498 0.5734 Depolar (U) -- 0.3098 0.8570 0.7288 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.02 -0.04 -0.06 0.02 -0.01 -0.06 0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 -0.04 0.05 0.02 0.01 -0.06 -0.02 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.02 0.00 -0.01 0.04 0.00 -0.01 0.05 0.00 18 1 0.15 -0.05 0.03 0.64 -0.25 0.19 0.60 -0.24 0.18 19 1 -0.47 -0.20 0.46 0.05 0.03 -0.07 0.09 0.05 -0.10 20 1 0.00 -0.02 0.00 0.01 0.04 0.00 -0.01 -0.06 0.00 21 1 0.15 0.05 0.03 -0.61 -0.25 -0.18 0.63 0.26 0.19 22 1 -0.47 0.20 0.46 -0.04 0.03 0.06 0.09 -0.05 -0.10 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3898 3350.3577 3362.6889 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1941 7.2861 IR Inten -- 1.1476 4.0527 10.0755 Raman Activ -- 48.8306 88.8608 19.8501 Depolar (P) -- 0.7500 0.7497 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 10 6 -0.03 0.03 -0.04 0.02 -0.02 0.03 0.02 -0.01 0.02 11 6 0.00 -0.03 0.00 0.01 -0.05 -0.01 0.01 -0.05 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.03 0.00 0.01 0.05 -0.01 -0.01 -0.05 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.03 0.04 0.02 0.02 0.03 -0.02 -0.01 -0.02 16 1 0.33 -0.30 0.44 -0.23 0.22 -0.31 -0.17 0.15 -0.23 17 1 -0.04 0.32 0.04 -0.07 0.54 0.06 -0.08 0.61 0.06 18 1 -0.02 0.01 -0.01 -0.04 0.02 -0.01 -0.03 0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.04 0.32 -0.04 -0.07 -0.54 0.06 0.08 0.61 -0.07 21 1 0.02 0.01 0.01 -0.04 -0.02 -0.01 0.03 0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 -0.32 -0.31 -0.43 -0.23 -0.22 -0.31 0.17 0.16 0.23 61 62 63 A A A Frequencies -- 3372.9781 3469.7303 3487.3428 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7381 7.8847 IR Inten -- 13.0867 0.1207 1.2548 Raman Activ -- 212.4869 42.9311 73.5331 Depolar (P) -- 0.1478 0.7498 0.1019 Depolar (U) -- 0.2575 0.8570 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 2 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.22 0.41 0.52 0.22 0.43 0.53 9 1 0.00 0.00 0.00 -0.22 0.42 -0.53 0.22 -0.42 0.52 10 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.29 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 0.43 0.04 0.00 0.01 0.00 0.00 0.01 0.00 18 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 -0.44 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 21 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.020432003.452052628.39467 X 1.00000 -0.00007 0.00149 Y 0.00007 1.00000 0.00011 Z -0.00149 -0.00011 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04323 0.03295 Rotational constants (GHZ): 1.20234 0.90082 0.68663 1 imaginary frequencies ignored. Zero-point vibrational energy 513147.4 (Joules/Mol) 122.64516 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.60 189.04 223.01 277.20 330.74 (Kelvin) 378.59 381.68 580.09 627.64 695.60 846.23 891.19 914.01 933.58 986.77 1138.91 1166.10 1178.89 1219.57 1239.30 1291.02 1332.61 1349.35 1370.72 1400.75 1453.28 1534.08 1535.63 1578.66 1606.29 1653.31 1670.46 1677.88 1700.60 1711.05 1862.09 1875.12 1895.59 1985.62 2025.15 2043.00 2108.30 2179.88 2199.87 2223.58 2303.39 2382.02 2401.94 2450.08 2481.73 2849.90 2970.52 4613.71 4644.25 4733.36 4754.40 4804.63 4820.41 4838.15 4852.96 4992.16 5017.50 Zero-point correction= 0.195448 (Hartree/Particle) Thermal correction to Energy= 0.204908 Thermal correction to Enthalpy= 0.205852 Thermal correction to Gibbs Free Energy= 0.159904 Sum of electronic and zero-point Energies= -605.408143 Sum of electronic and thermal Energies= -605.398683 Sum of electronic and thermal Enthalpies= -605.397738 Sum of electronic and thermal Free Energies= -605.443686 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.581 37.055 96.705 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.804 31.093 24.820 Vibration 1 0.595 1.980 5.125 Vibration 2 0.612 1.922 2.926 Vibration 3 0.620 1.897 2.610 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.880 Vibration 6 0.670 1.740 1.641 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.287 0.701 Vibration 11 0.945 1.057 0.470 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.281481D-73 -73.550551 -169.356401 Total V=0 0.223291D+17 16.348871 37.644667 Vib (Bot) 0.299474D-87 -87.523641 -201.530631 Vib (Bot) 1 0.483170D+01 0.684100 1.575198 Vib (Bot) 2 0.155105D+01 0.190626 0.438933 Vib (Bot) 3 0.130626D+01 0.116029 0.267166 Vib (Bot) 4 0.103780D+01 0.016116 0.037108 Vib (Bot) 5 0.856860D+00 -0.067090 -0.154481 Vib (Bot) 6 0.737013D+00 -0.132525 -0.305149 Vib (Bot) 7 0.730258D+00 -0.136523 -0.314357 Vib (Bot) 8 0.441037D+00 -0.355525 -0.818626 Vib (Bot) 9 0.397472D+00 -0.400694 -0.922632 Vib (Bot) 10 0.344904D+00 -0.462302 -1.064490 Vib (Bot) 11 0.256964D+00 -0.590128 -1.358819 Vib (Bot) 12 0.236245D+00 -0.626637 -1.442884 Vib (V=0) 0.237564D+03 2.375781 5.470438 Vib (V=0) 1 0.535750D+01 0.728962 1.678497 Vib (V=0) 2 0.212965D+01 0.328308 0.755958 Vib (V=0) 3 0.189868D+01 0.278452 0.641159 Vib (V=0) 4 0.165197D+01 0.218003 0.501969 Vib (V=0) 5 0.149207D+01 0.173790 0.400166 Vib (V=0) 6 0.139061D+01 0.143206 0.329744 Vib (V=0) 7 0.138503D+01 0.141459 0.325722 Vib (V=0) 8 0.116672D+01 0.066966 0.154195 Vib (V=0) 9 0.113874D+01 0.056423 0.129919 Vib (V=0) 10 0.110742D+01 0.044312 0.102033 Vib (V=0) 11 0.106217D+01 0.026192 0.060310 Vib (V=0) 12 0.105300D+01 0.022429 0.051646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100641D+07 6.002774 13.821899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077409 -0.000098301 0.000096779 2 6 0.000011206 0.000099558 0.000076872 3 6 0.000078746 0.000148760 -0.000071421 4 8 -0.000040223 -0.000077386 -0.000056393 5 6 0.000040983 0.000005362 0.000065299 6 8 -0.000048571 0.000044763 0.000011854 7 8 -0.000055584 -0.000074505 0.000006465 8 1 -0.000011218 -0.000034699 0.000019974 9 1 -0.000073844 0.000001084 0.000050730 10 6 0.000006199 0.000108881 0.000028867 11 6 0.000014538 -0.000004621 -0.000061818 12 6 -0.000025833 -0.000027492 0.000069665 13 6 0.000059722 -0.000026725 -0.000088444 14 6 -0.000009840 0.000032474 -0.000018053 15 6 0.000031218 -0.000092764 0.000029925 16 1 0.000012152 -0.000001733 -0.000007514 17 1 0.000038512 0.000014180 -0.000012913 18 1 0.000025954 -0.000008342 -0.000137139 19 1 -0.000002233 0.000005955 0.000004027 20 1 0.000018040 -0.000006415 -0.000004976 21 1 -0.000008792 -0.000009667 0.000021858 22 1 -0.000003250 0.000000055 -0.000010514 23 1 0.000019527 0.000001578 -0.000013128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148760 RMS 0.000051723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120249 RMS 0.000016040 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 --- -0.02298 0.00022 0.00172 0.00322 0.00363 Eigenvalues --- 0.00487 0.00506 0.00819 0.00927 0.00956 Eigenvalues --- 0.01001 0.01131 0.01293 0.01365 0.01478 Eigenvalues --- 0.01754 0.01894 0.02148 0.02401 0.02504 Eigenvalues --- 0.02593 0.02675 0.02926 0.03436 0.03591 Eigenvalues --- 0.03744 0.03936 0.04364 0.04571 0.04942 Eigenvalues --- 0.05119 0.05274 0.06232 0.06877 0.07253 Eigenvalues --- 0.08326 0.09608 0.10755 0.11692 0.13453 Eigenvalues --- 0.13995 0.16140 0.17760 0.19822 0.22401 Eigenvalues --- 0.23423 0.24962 0.26859 0.29437 0.29913 Eigenvalues --- 0.30418 0.32822 0.33433 0.35785 0.36471 Eigenvalues --- 0.37065 0.37369 0.37863 0.39697 0.39892 Eigenvalues --- 0.47647 0.82425 0.84048 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R6 R24 1 -0.36588 -0.33975 -0.24570 -0.23068 -0.20068 R19 R23 R9 R5 D2 1 -0.18037 -0.18022 -0.15158 -0.14187 -0.13734 Angle between quadratic step and forces= 79.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175017 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59492 0.00012 0.00000 -0.00008 -0.00008 2.59484 R2 2.79954 -0.00002 0.00000 -0.00002 -0.00002 2.79951 R3 2.00938 0.00001 0.00000 -0.00002 -0.00002 2.00937 R4 4.27091 -0.00002 0.00000 0.00125 0.00125 4.27216 R5 5.15323 -0.00003 0.00000 0.00144 0.00144 5.15467 R6 4.98403 -0.00003 0.00000 0.00023 0.00023 4.98426 R7 2.79957 -0.00001 0.00000 -0.00006 -0.00006 2.79951 R8 2.00945 0.00000 0.00000 -0.00009 -0.00008 2.00937 R9 5.15669 -0.00002 0.00000 -0.00206 -0.00206 5.15463 R10 4.27318 -0.00003 0.00000 -0.00104 -0.00104 4.27214 R11 4.98628 -0.00003 0.00000 -0.00204 -0.00204 4.98424 R12 2.63690 0.00009 0.00000 0.00024 0.00025 2.63715 R13 2.25101 0.00001 0.00000 -0.00003 -0.00003 2.25098 R14 4.58116 0.00000 0.00000 0.00302 0.00301 4.58417 R15 2.63720 0.00001 0.00000 -0.00005 -0.00004 2.63716 R16 5.01893 0.00000 0.00000 0.00751 0.00750 5.02643 R17 5.03181 0.00002 0.00000 -0.00567 -0.00567 5.02613 R18 2.25091 0.00004 0.00000 0.00007 0.00008 2.25098 R19 5.35536 -0.00002 0.00000 0.00406 0.00406 5.35942 R20 4.58995 -0.00003 0.00000 -0.00579 -0.00579 4.58417 R21 5.07124 0.00002 0.00000 0.00813 0.00813 5.07938 R22 5.09294 -0.00001 0.00000 -0.01378 -0.01378 5.07916 R23 4.73927 -0.00003 0.00000 -0.00269 -0.00269 4.73657 R24 4.73842 -0.00004 0.00000 -0.00182 -0.00182 4.73660 R25 2.58921 -0.00003 0.00000 -0.00022 -0.00022 2.58899 R26 2.64062 0.00009 0.00000 0.00045 0.00045 2.64107 R27 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R28 2.87036 -0.00001 0.00000 -0.00021 -0.00021 2.87016 R29 2.58936 -0.00003 0.00000 -0.00037 -0.00036 2.58899 R30 2.02956 0.00000 0.00000 -0.00003 -0.00003 2.02953 R31 2.94562 0.00005 0.00000 0.00013 0.00013 2.94575 R32 2.03906 -0.00002 0.00000 -0.00008 -0.00008 2.03897 R33 2.04995 0.00000 0.00000 -0.00002 -0.00002 2.04993 R34 2.87010 -0.00001 0.00000 0.00006 0.00006 2.87016 R35 2.02953 0.00001 0.00000 -0.00001 0.00000 2.02953 R36 2.03896 0.00001 0.00000 0.00001 0.00001 2.03897 R37 2.04995 0.00000 0.00000 -0.00002 -0.00002 2.04992 R38 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 A1 1.88518 0.00001 0.00000 -0.00012 -0.00012 1.88506 A2 2.20905 0.00001 0.00000 0.00046 0.00046 2.20951 A3 1.87435 0.00000 0.00000 0.00023 0.00023 1.87458 A4 1.57633 0.00000 0.00000 -0.00106 -0.00106 1.57527 A5 2.28912 0.00000 0.00000 0.00021 0.00021 2.28933 A6 2.08965 -0.00001 0.00000 0.00005 0.00005 2.08970 A7 2.19373 0.00000 0.00000 0.00075 0.00074 2.19448 A8 1.53110 0.00000 0.00000 0.00232 0.00232 1.53342 A9 1.41490 0.00000 0.00000 -0.00025 -0.00025 1.41465 A10 1.32074 -0.00001 0.00000 -0.00295 -0.00295 1.31778 A11 0.81290 0.00000 0.00000 -0.00017 -0.00017 0.81273 A12 1.88473 0.00001 0.00000 0.00034 0.00034 1.88507 A13 2.20935 0.00000 0.00000 0.00016 0.00016 2.20951 A14 1.57413 -0.00001 0.00000 0.00117 0.00117 1.57529 A15 1.87472 -0.00001 0.00000 -0.00015 -0.00015 1.87457 A16 2.28922 0.00000 0.00000 0.00010 0.00010 2.28932 A17 2.08950 0.00000 0.00000 0.00019 0.00019 2.08969 A18 2.19473 0.00001 0.00000 -0.00026 -0.00026 2.19447 A19 1.68202 0.00001 0.00000 -0.00088 -0.00088 1.68114 A20 1.53558 0.00000 0.00000 -0.00222 -0.00222 1.53336 A21 1.41682 -0.00001 0.00000 -0.00219 -0.00219 1.41463 A22 1.31726 0.00000 0.00000 0.00056 0.00057 1.31783 A23 0.81238 0.00000 0.00000 0.00035 0.00035 0.81274 A24 1.86205 -0.00005 0.00000 -0.00033 -0.00033 1.86172 A25 2.28815 -0.00001 0.00000 0.00001 0.00001 2.28816 A26 1.66953 -0.00001 0.00000 -0.00047 -0.00048 1.66905 A27 2.13283 0.00006 0.00000 0.00031 0.00031 2.13313 A28 1.92307 0.00005 0.00000 0.00021 0.00021 1.92328 A29 1.87849 0.00001 0.00000 0.00098 0.00097 1.87946 A30 1.88212 0.00001 0.00000 -0.00270 -0.00271 1.87940 A31 0.91771 0.00001 0.00000 -0.00018 -0.00019 0.91752 A32 1.86166 -0.00002 0.00000 0.00006 0.00006 1.86172 A33 2.28843 -0.00002 0.00000 -0.00027 -0.00027 2.28816 A34 1.66925 -0.00001 0.00000 -0.00018 -0.00019 1.66906 A35 2.13293 0.00004 0.00000 0.00020 0.00020 2.13313 A36 1.97132 -0.00001 0.00000 0.00216 0.00216 1.97348 A37 1.79304 -0.00002 0.00000 -0.00145 -0.00145 1.79159 A38 0.83308 -0.00001 0.00000 -0.00058 -0.00058 0.83250 A39 1.56613 0.00000 0.00000 0.00018 0.00018 1.56631 A40 1.96706 0.00000 0.00000 -0.00111 -0.00110 1.96595 A41 2.07681 0.00000 0.00000 -0.00003 -0.00003 2.07678 A42 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A43 2.08365 0.00000 0.00000 -0.00013 -0.00013 2.08352 A44 1.72246 0.00000 0.00000 -0.00129 -0.00129 1.72117 A45 0.84514 0.00000 0.00000 -0.00030 -0.00030 0.84484 A46 1.35699 0.00001 0.00000 -0.00209 -0.00209 1.35489 A47 2.17879 0.00000 0.00000 -0.00064 -0.00064 2.17815 A48 1.51425 -0.00001 0.00000 0.00112 0.00112 1.51537 A49 2.14996 0.00000 0.00000 -0.00136 -0.00136 2.14860 A50 1.49790 0.00001 0.00000 0.00143 0.00143 1.49933 A51 1.43217 -0.00001 0.00000 -0.00164 -0.00163 1.43054 A52 2.08709 -0.00001 0.00000 0.00036 0.00036 2.08745 A53 2.02425 0.00000 0.00000 0.00004 0.00004 2.02428 A54 2.09520 0.00001 0.00000 0.00024 0.00024 2.09544 A55 1.96516 0.00001 0.00000 -0.00012 -0.00012 1.96504 A56 1.94553 -0.00002 0.00000 -0.00109 -0.00109 1.94444 A57 1.84923 0.00000 0.00000 0.00055 0.00055 1.84978 A58 1.94881 0.00001 0.00000 0.00022 0.00022 1.94903 A59 1.89392 -0.00001 0.00000 0.00016 0.00016 1.89408 A60 1.85415 0.00001 0.00000 0.00036 0.00037 1.85452 A61 1.72049 0.00000 0.00000 0.00070 0.00070 1.72119 A62 1.50122 0.00000 0.00000 -0.00193 -0.00193 1.49929 A63 2.14740 0.00001 0.00000 0.00122 0.00122 2.14862 A64 1.43010 0.00000 0.00000 0.00046 0.00046 1.43056 A65 2.08747 -0.00001 0.00000 -0.00002 -0.00001 2.08746 A66 2.09523 0.00001 0.00000 0.00020 0.00020 2.09544 A67 2.02429 0.00000 0.00000 -0.00001 -0.00001 2.02428 A68 1.96486 0.00001 0.00000 0.00018 0.00018 1.96504 A69 1.94932 0.00001 0.00000 -0.00029 -0.00030 1.94902 A70 1.89413 -0.00001 0.00000 -0.00005 -0.00005 1.89408 A71 1.94415 -0.00001 0.00000 0.00029 0.00029 1.94445 A72 1.84996 0.00000 0.00000 -0.00018 -0.00018 1.84978 A73 1.85447 0.00000 0.00000 0.00004 0.00004 1.85452 A74 1.56659 0.00000 0.00000 -0.00028 -0.00028 1.56631 A75 1.96595 -0.00001 0.00000 0.00002 0.00002 1.96597 A76 2.07671 0.00001 0.00000 0.00007 0.00007 2.07678 A77 2.08372 0.00000 0.00000 -0.00020 -0.00020 2.08352 A78 2.09581 -0.00001 0.00000 0.00003 0.00003 2.09584 A79 0.87476 0.00002 0.00000 0.00070 0.00070 0.87546 A80 1.91396 0.00001 0.00000 -0.00064 -0.00064 1.91333 A81 1.85064 0.00002 0.00000 0.00195 0.00195 1.85259 A82 2.15628 0.00002 0.00000 0.00402 0.00402 2.16031 A83 1.85289 0.00001 0.00000 -0.00028 -0.00028 1.85261 A84 0.87560 0.00003 0.00000 -0.00013 -0.00013 0.87546 A85 1.91136 -0.00001 0.00000 0.00205 0.00206 1.91341 A86 2.16263 0.00000 0.00000 -0.00236 -0.00237 2.16026 D1 -0.00136 0.00000 0.00000 0.00138 0.00138 0.00002 D2 2.66710 0.00001 0.00000 0.00297 0.00297 2.67007 D3 -2.23497 0.00000 0.00000 0.00109 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2.12894 D41 1.96845 0.00001 0.00000 -0.00353 -0.00353 1.96492 D42 -2.18540 0.00001 0.00000 -0.00388 -0.00388 -2.18928 D43 -2.21437 -0.00001 0.00000 -0.00348 -0.00348 -2.21785 D44 -0.08504 -0.00001 0.00000 -0.00383 -0.00383 -0.08887 D45 2.69545 0.00000 0.00000 0.00036 0.00036 2.69581 D46 -1.45840 0.00000 0.00000 0.00000 0.00000 -1.45840 D47 -0.07009 0.00000 0.00000 -0.00038 -0.00038 -0.07048 D48 3.09102 0.00002 0.00000 0.00028 0.00028 3.09130 D49 -1.55667 0.00001 0.00000 0.00344 0.00344 -1.55323 D50 -2.77679 -0.00001 0.00000 -0.00183 -0.00183 -2.77863 D51 0.38432 0.00001 0.00000 -0.00117 -0.00117 0.38316 D52 2.01982 0.00000 0.00000 0.00199 0.00199 2.02181 D53 1.74104 0.00000 0.00000 0.00132 0.00132 1.74236 D54 -1.38103 0.00002 0.00000 0.00198 0.00198 -1.37904 D55 0.25447 0.00002 0.00000 0.00514 0.00514 0.25961 D56 1.86134 0.00000 0.00000 -0.00081 -0.00081 1.86053 D57 -1.26073 0.00001 0.00000 -0.00014 -0.00014 -1.26088 D58 0.37476 0.00001 0.00000 0.00302 0.00301 0.37778 D59 2.24985 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0.00163 0.00163 -0.11728 D78 3.04022 0.00001 0.00000 0.00208 0.00208 3.04230 D79 -1.09026 0.00001 0.00000 0.00232 0.00233 -1.08794 D80 1.08610 0.00000 0.00000 0.00418 0.00418 1.09028 D81 -2.03796 0.00001 0.00000 0.00463 0.00463 -2.03333 D82 0.11474 0.00001 0.00000 0.00487 0.00487 0.11962 D83 2.33271 0.00003 0.00000 -0.00007 -0.00007 2.33264 D84 0.27698 0.00001 0.00000 -0.00577 -0.00577 0.27121 D85 2.96786 0.00001 0.00000 0.00398 0.00399 2.97184 D86 0.91212 -0.00001 0.00000 -0.00172 -0.00171 0.91041 D87 -2.33161 -0.00001 0.00000 -0.00106 -0.00105 -2.33266 D88 -0.26566 -0.00001 0.00000 -0.00568 -0.00568 -0.27135 D89 -2.97568 0.00001 0.00000 0.00393 0.00393 -2.97175 D90 -0.90973 0.00002 0.00000 -0.00070 -0.00070 -0.91044 D91 2.15115 -0.00001 0.00000 -0.00130 -0.00130 2.14985 D92 -0.64620 -0.00001 0.00000 -0.00440 -0.00440 -0.65060 D93 1.40750 -0.00002 0.00000 -0.00545 -0.00545 1.40205 D94 -2.69644 -0.00001 0.00000 -0.00450 -0.00450 -2.70095 D95 -1.80102 0.00002 0.00000 -0.00065 -0.00065 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File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 01:23:47 2012.