Entering Link 1 = C:\G09W\l1.exe PID= 5348. 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: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=H:\yr 3\computational lab\Module_3\Diels Alder\transition state\Endo\Endo_g uess_TS_AM1_3-21G_opt_frozen_2nd.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 2.17392 -0.00071 -0.21618 C 1.48311 1.14044 0.23373 O 1.97445 2.21702 -0.06749 C 1.48192 -1.141 0.23404 O 1.97182 -2.21815 -0.06747 C 0.27553 0.71999 0.99425 H -0.05997 1.32325 1.84408 C 0.27507 -0.71905 0.99493 H -0.06034 -1.32126 1.84555 C -1.28896 -1.34865 -0.25703 C -1.28744 1.34898 -0.25934 H -1.14535 2.43903 -0.18091 H -1.14817 -2.43875 -0.17678 C -2.40367 0.7635 0.54101 H -2.35544 1.14591 1.59511 H -3.37373 1.13409 0.10768 C -2.40448 -0.7606 0.54237 H -2.35656 -1.1412 1.59713 H -3.37494 -1.13096 0.10974 C -0.9047 0.68563 -1.45664 H -0.50633 1.26397 -2.30316 C -0.90529 -0.68778 -1.45541 H -0.50727 -1.26801 -2.3008 The following ModRedundant input section has been read: B 6 11 D B 8 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 estimate D2E/DX2 ! ! R2 R(1,4) 1.4078 estimate D2E/DX2 ! ! R3 R(2,3) 1.2211 estimate D2E/DX2 ! ! R4 R(2,6) 1.4878 estimate D2E/DX2 ! ! R5 R(4,5) 1.2211 estimate D2E/DX2 ! ! R6 R(4,8) 1.4878 estimate D2E/DX2 ! ! R7 R(6,7) 1.0948 estimate D2E/DX2 ! ! R8 R(6,8) 1.439 estimate D2E/DX2 ! ! R9 R(6,11) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R10 R(8,9) 1.0949 estimate D2E/DX2 ! ! R11 R(8,10) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R12 R(10,13) 1.1021 estimate D2E/DX2 ! ! R13 R(10,17) 1.4931 estimate D2E/DX2 ! ! R14 R(10,22) 1.4213 estimate D2E/DX2 ! ! R15 R(11,12) 1.1021 estimate D2E/DX2 ! ! R16 R(11,14) 1.4931 estimate D2E/DX2 ! ! R17 R(11,20) 1.4213 estimate D2E/DX2 ! ! R18 R(14,15) 1.1224 estimate D2E/DX2 ! ! R19 R(14,16) 1.1252 estimate D2E/DX2 ! ! R20 R(14,17) 1.5241 estimate D2E/DX2 ! ! R21 R(17,18) 1.1224 estimate D2E/DX2 ! ! R22 R(17,19) 1.1252 estimate D2E/DX2 ! ! R23 R(20,21) 1.0999 estimate D2E/DX2 ! ! R24 R(20,22) 1.3734 estimate D2E/DX2 ! ! R25 R(22,23) 1.0999 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.2505 estimate D2E/DX2 ! ! A2 A(1,2,3) 116.0 estimate D2E/DX2 ! ! A3 A(1,2,6) 109.4254 estimate D2E/DX2 ! ! A4 A(3,2,6) 134.5746 estimate D2E/DX2 ! ! A5 A(1,4,5) 115.9972 estimate D2E/DX2 ! ! A6 A(1,4,8) 109.4248 estimate D2E/DX2 ! ! A7 A(5,4,8) 134.578 estimate D2E/DX2 ! ! A8 A(2,6,7) 119.3267 estimate D2E/DX2 ! ! A9 A(2,6,8) 106.4457 estimate D2E/DX2 ! ! A10 A(2,6,11) 102.375 estimate D2E/DX2 ! ! A11 A(7,6,8) 123.4042 estimate D2E/DX2 ! ! A12 A(7,6,11) 94.0283 estimate D2E/DX2 ! ! A13 A(8,6,11) 107.4316 estimate D2E/DX2 ! ! A14 A(4,8,6) 106.4462 estimate D2E/DX2 ! ! A15 A(4,8,9) 119.3303 estimate D2E/DX2 ! ! A16 A(4,8,10) 102.3695 estimate D2E/DX2 ! ! A17 A(6,8,9) 123.4015 estimate D2E/DX2 ! ! A18 A(6,8,10) 107.4435 estimate D2E/DX2 ! ! A19 A(9,8,10) 94.0202 estimate D2E/DX2 ! ! A20 A(8,10,13) 99.0909 estimate D2E/DX2 ! ! A21 A(8,10,17) 96.8442 estimate D2E/DX2 ! ! A22 A(8,10,22) 99.3356 estimate D2E/DX2 ! ! A23 A(13,10,17) 116.4891 estimate D2E/DX2 ! ! A24 A(13,10,22) 119.1334 estimate D2E/DX2 ! ! A25 A(17,10,22) 118.0333 estimate D2E/DX2 ! ! A26 A(6,11,12) 99.0797 estimate D2E/DX2 ! ! A27 A(6,11,14) 96.8331 estimate D2E/DX2 ! ! A28 A(6,11,20) 99.3609 estimate D2E/DX2 ! ! A29 A(12,11,14) 116.4938 estimate D2E/DX2 ! ! A30 A(12,11,20) 119.1345 estimate D2E/DX2 ! ! A31 A(14,11,20) 118.0256 estimate D2E/DX2 ! ! A32 A(11,14,15) 109.7368 estimate D2E/DX2 ! ! A33 A(11,14,16) 107.9942 estimate D2E/DX2 ! ! A34 A(11,14,17) 113.1413 estimate D2E/DX2 ! ! A35 A(15,14,16) 106.6494 estimate D2E/DX2 ! ! A36 A(15,14,17) 109.8718 estimate D2E/DX2 ! ! A37 A(16,14,17) 109.2226 estimate D2E/DX2 ! ! A38 A(10,17,14) 113.1403 estimate D2E/DX2 ! ! A39 A(10,17,18) 109.7372 estimate D2E/DX2 ! ! A40 A(10,17,19) 107.9923 estimate D2E/DX2 ! ! A41 A(14,17,18) 109.8719 estimate D2E/DX2 ! ! A42 A(14,17,19) 109.2236 estimate D2E/DX2 ! ! A43 A(18,17,19) 106.6508 estimate D2E/DX2 ! ! A44 A(11,20,21) 120.0312 estimate D2E/DX2 ! ! A45 A(11,20,22) 117.7655 estimate D2E/DX2 ! ! A46 A(21,20,22) 121.7799 estimate D2E/DX2 ! ! A47 A(10,22,20) 117.7656 estimate D2E/DX2 ! ! A48 A(10,22,23) 120.0296 estimate D2E/DX2 ! ! A49 A(20,22,23) 121.7822 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 179.1952 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -0.8711 estimate D2E/DX2 ! ! D3 D(2,1,4,5) -179.2301 estimate D2E/DX2 ! ! D4 D(2,1,4,8) 0.8481 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 146.0669 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 0.5556 estimate D2E/DX2 ! ! D7 D(1,2,6,11) -112.0596 estimate D2E/DX2 ! ! D8 D(3,2,6,7) -34.0168 estimate D2E/DX2 ! ! D9 D(3,2,6,8) -179.528 estimate D2E/DX2 ! ! D10 D(3,2,6,11) 67.8568 estimate D2E/DX2 ! ! D11 D(1,4,8,6) -0.4949 estimate D2E/DX2 ! ! D12 D(1,4,8,9) -146.0069 estimate D2E/DX2 ! ! D13 D(1,4,8,10) 112.1314 estimate D2E/DX2 ! ! D14 D(5,4,8,6) 179.6039 estimate D2E/DX2 ! ! D15 D(5,4,8,9) 34.0919 estimate D2E/DX2 ! ! D16 D(5,4,8,10) -67.7699 estimate D2E/DX2 ! ! D17 D(2,6,8,4) -0.0358 estimate D2E/DX2 ! ! D18 D(2,6,8,9) 143.7139 estimate D2E/DX2 ! ! D19 D(2,6,8,10) -109.115 estimate D2E/DX2 ! ! D20 D(7,6,8,4) -143.782 estimate D2E/DX2 ! ! D21 D(7,6,8,9) -0.0322 estimate D2E/DX2 ! ! D22 D(7,6,8,10) 107.1389 estimate D2E/DX2 ! ! D23 D(11,6,8,4) 109.0443 estimate D2E/DX2 ! ! D24 D(11,6,8,9) -107.2059 estimate D2E/DX2 ! ! D25 D(11,6,8,10) -0.0348 estimate D2E/DX2 ! ! D26 D(2,6,11,12) -66.6927 estimate D2E/DX2 ! ! D27 D(2,6,11,14) 175.0037 estimate D2E/DX2 ! ! D28 D(2,6,11,20) 55.0455 estimate D2E/DX2 ! ! D29 D(7,6,11,12) 54.5144 estimate D2E/DX2 ! ! D30 D(7,6,11,14) -63.7892 estimate D2E/DX2 ! ! D31 D(7,6,11,20) 176.2526 estimate D2E/DX2 ! ! D32 D(8,6,11,12) -178.5739 estimate D2E/DX2 ! ! D33 D(8,6,11,14) 63.1225 estimate D2E/DX2 ! ! D34 D(8,6,11,20) -56.8357 estimate D2E/DX2 ! ! D35 D(4,8,10,13) 66.7487 estimate D2E/DX2 ! ! D36 D(4,8,10,17) -174.9473 estimate D2E/DX2 ! ! D37 D(4,8,10,22) -54.9842 estimate D2E/DX2 ! ! D38 D(6,8,10,13) 178.6325 estimate D2E/DX2 ! ! D39 D(6,8,10,17) -63.0636 estimate D2E/DX2 ! ! D40 D(6,8,10,22) 56.8996 estimate D2E/DX2 ! ! D41 D(9,8,10,13) -54.4585 estimate D2E/DX2 ! ! D42 D(9,8,10,17) 63.8455 estimate D2E/DX2 ! ! D43 D(9,8,10,22) -176.1914 estimate D2E/DX2 ! ! D44 D(8,10,17,14) 67.6954 estimate D2E/DX2 ! ! D45 D(8,10,17,18) -55.4021 estimate D2E/DX2 ! ! D46 D(8,10,17,19) -171.289 estimate D2E/DX2 ! ! D47 D(13,10,17,14) 171.4412 estimate D2E/DX2 ! ! D48 D(13,10,17,18) 48.3437 estimate D2E/DX2 ! ! D49 D(13,10,17,19) -67.5432 estimate D2E/DX2 ! ! D50 D(22,10,17,14) -36.7233 estimate D2E/DX2 ! ! D51 D(22,10,17,18) -159.8208 estimate D2E/DX2 ! ! D52 D(22,10,17,19) 84.2923 estimate D2E/DX2 ! ! D53 D(8,10,22,20) -64.5533 estimate D2E/DX2 ! ! D54 D(8,10,22,23) 108.1199 estimate D2E/DX2 ! ! D55 D(13,10,22,20) -170.5117 estimate D2E/DX2 ! ! D56 D(13,10,22,23) 2.1616 estimate D2E/DX2 ! ! D57 D(17,10,22,20) 38.4116 estimate D2E/DX2 ! ! D58 D(17,10,22,23) -148.9151 estimate D2E/DX2 ! ! D59 D(6,11,14,15) 55.3955 estimate D2E/DX2 ! ! D60 D(6,11,14,16) 171.2816 estimate D2E/DX2 ! ! D61 D(6,11,14,17) -67.7022 estimate D2E/DX2 ! ! D62 D(12,11,14,15) -48.3327 estimate D2E/DX2 ! ! D63 D(12,11,14,16) 67.5535 estimate D2E/DX2 ! ! D64 D(12,11,14,17) -171.4303 estimate D2E/DX2 ! ! D65 D(20,11,14,15) 159.8352 estimate D2E/DX2 ! ! D66 D(20,11,14,16) -84.2787 estimate D2E/DX2 ! ! D67 D(20,11,14,17) 36.7375 estimate D2E/DX2 ! ! D68 D(6,11,20,21) -108.1398 estimate D2E/DX2 ! ! D69 D(6,11,20,22) 64.5261 estimate D2E/DX2 ! ! D70 D(12,11,20,21) -2.1785 estimate D2E/DX2 ! ! D71 D(12,11,20,22) 170.4875 estimate D2E/DX2 ! ! D72 D(14,11,20,21) 148.8957 estimate D2E/DX2 ! ! D73 D(14,11,20,22) -38.4384 estimate D2E/DX2 ! ! D74 D(11,14,17,10) -0.0051 estimate D2E/DX2 ! ! D75 D(11,14,17,18) 123.0178 estimate D2E/DX2 ! ! D76 D(11,14,17,19) -120.3215 estimate D2E/DX2 ! ! D77 D(15,14,17,10) -123.0281 estimate D2E/DX2 ! ! D78 D(15,14,17,18) -0.0051 estimate D2E/DX2 ! ! D79 D(15,14,17,19) 116.6556 estimate D2E/DX2 ! ! D80 D(16,14,17,10) 120.3136 estimate D2E/DX2 ! ! D81 D(16,14,17,18) -116.6634 estimate D2E/DX2 ! ! D82 D(16,14,17,19) -0.0027 estimate D2E/DX2 ! ! D83 D(11,20,22,10) 0.0172 estimate D2E/DX2 ! ! D84 D(11,20,22,23) -172.5199 estimate D2E/DX2 ! ! D85 D(21,20,22,10) 172.5471 estimate D2E/DX2 ! ! D86 D(21,20,22,23) 0.01 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 8 0 2.173921 -0.000707 -0.216175 2 6 0 1.483112 1.140442 0.233727 3 8 0 1.974449 2.217021 -0.067493 4 6 0 1.481925 -1.141003 0.234043 5 8 0 1.971822 -2.218153 -0.067468 6 6 0 0.275526 0.719986 0.994252 7 1 0 -0.059969 1.323252 1.844077 8 6 0 0.275072 -0.719049 0.994932 9 1 0 -0.060338 -1.321264 1.845548 10 6 0 -1.288955 -1.348653 -0.257034 11 6 0 -1.287445 1.348978 -0.259338 12 1 0 -1.145346 2.439029 -0.180913 13 1 0 -1.148174 -2.438746 -0.176783 14 6 0 -2.403671 0.763496 0.541013 15 1 0 -2.355440 1.145914 1.595107 16 1 0 -3.373726 1.134092 0.107679 17 6 0 -2.404478 -0.760603 0.542366 18 1 0 -2.356556 -1.141202 1.597131 19 1 0 -3.374940 -1.130959 0.109739 20 6 0 -0.904703 0.685625 -1.456642 21 1 0 -0.506329 1.263965 -2.303164 22 6 0 -0.905290 -0.687777 -1.455409 23 1 0 -0.507273 -1.268012 -2.300796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407782 0.000000 3 O 2.231639 1.221134 0.000000 4 C 1.407775 2.281445 3.407320 0.000000 5 O 2.231597 3.407303 4.435175 1.221131 0.000000 6 C 2.363987 1.487765 2.500951 2.344481 3.554902 7 H 3.314780 2.237799 2.931173 3.322980 4.508184 8 C 2.363984 2.344461 3.554875 1.487779 2.500992 9 H 3.314586 3.322680 4.507720 2.237859 2.931503 10 C 3.716199 3.757765 4.837330 2.821711 3.380035 11 C 3.715449 2.821805 3.380866 3.756706 4.835707 12 H 4.119598 2.960920 3.129740 4.459974 5.605261 13 H 4.120910 4.461251 5.607038 2.961475 3.129694 14 C 4.702306 3.917090 4.653058 4.338110 5.329673 15 H 5.011046 4.072820 4.760193 4.669887 5.727678 16 H 5.671775 4.858478 5.459524 5.363709 6.312140 17 C 4.702612 4.338499 5.330400 3.917128 4.652778 18 H 5.011389 4.669884 5.727672 4.073320 4.760837 19 H 5.672173 5.364261 6.313188 4.858465 5.459052 20 C 3.389356 2.960720 3.544633 3.448330 4.316959 21 H 3.624728 3.226290 3.472866 4.021746 4.823351 22 C 3.389587 3.449641 4.319382 2.959468 3.542062 23 H 3.624983 4.023193 4.826183 3.224663 3.469357 6 7 8 9 10 6 C 0.000000 7 H 1.094847 0.000000 8 C 1.439035 2.237028 0.000000 9 H 2.237009 2.644516 1.094856 0.000000 10 C 2.879685 3.614437 2.100000 2.435385 0.000000 11 C 2.100000 2.435512 2.879477 3.614765 2.697632 12 H 2.520913 2.554132 3.657001 4.407220 3.791168 13 H 3.657298 4.406891 2.521091 2.553815 1.102071 14 C 2.717613 2.739388 3.095101 3.396947 2.518063 15 H 2.732110 2.315734 3.279923 3.378932 3.284917 16 H 3.778166 3.745911 4.187491 4.475210 3.262408 17 C 3.094958 3.396119 2.717817 2.740003 1.493061 18 H 3.279533 3.377695 2.732457 2.316624 2.149589 19 H 4.187393 4.474384 3.778336 3.746443 2.129142 20 C 2.720479 3.466251 3.061894 3.955378 2.392697 21 H 3.432225 4.171614 3.926878 4.908577 3.409535 22 C 3.062183 3.955429 2.720000 3.465770 1.421288 23 H 3.927118 4.908636 3.431508 4.170702 2.189634 11 12 13 14 15 11 C 0.000000 12 H 1.102068 0.000000 13 H 3.791182 4.877777 0.000000 14 C 1.493088 2.216296 3.513667 0.000000 15 H 2.149608 2.508130 4.176945 1.122357 0.000000 16 H 2.129189 2.598427 4.218906 1.125223 1.802634 17 C 2.518099 3.513714 2.216221 1.524100 2.178411 18 H 3.284885 4.176903 2.508102 2.178413 2.287117 19 H 3.262505 4.219050 2.598247 2.172170 2.903420 20 C 1.421290 2.181701 3.385116 2.498718 3.410231 21 H 2.189656 2.508598 4.317816 3.455389 4.316209 22 C 2.392697 3.385097 2.181689 2.887393 3.843307 23 H 3.409524 4.317776 2.508547 3.974824 4.941743 16 17 18 19 20 16 H 0.000000 17 C 2.172156 0.000000 18 H 2.903457 1.122356 0.000000 19 H 2.265052 1.125223 1.802650 0.000000 20 C 2.957076 2.887375 3.843268 3.443196 0.000000 21 H 3.748466 3.974781 4.941707 4.448224 1.099899 22 C 3.443201 2.498794 3.410245 2.957241 1.373403 23 H 4.448305 3.455492 4.316221 3.748730 2.165004 21 22 23 21 H 0.000000 22 C 2.164984 0.000000 23 H 2.531979 1.099895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.173921 0.000707 0.216175 2 6 0 1.483112 -1.140442 -0.233727 3 8 0 1.974449 -2.217021 0.067493 4 6 0 1.481925 1.141003 -0.234043 5 8 0 1.971822 2.218153 0.067468 6 6 0 0.275526 -0.719986 -0.994252 7 1 0 -0.059969 -1.323252 -1.844077 8 6 0 0.275072 0.719049 -0.994932 9 1 0 -0.060338 1.321264 -1.845548 10 6 0 -1.288955 1.348653 0.257034 11 6 0 -1.287445 -1.348978 0.259338 12 1 0 -1.145346 -2.439029 0.180913 13 1 0 -1.148174 2.438746 0.176783 14 6 0 -2.403671 -0.763496 -0.541013 15 1 0 -2.355440 -1.145914 -1.595107 16 1 0 -3.373726 -1.134092 -0.107679 17 6 0 -2.404478 0.760603 -0.542366 18 1 0 -2.356556 1.141202 -1.597131 19 1 0 -3.374940 1.130959 -0.109739 20 6 0 -0.904703 -0.685625 1.456642 21 1 0 -0.506329 -1.263965 2.303164 22 6 0 -0.905290 0.687777 1.455409 23 1 0 -0.507273 1.268012 2.300796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572469 0.8462481 0.6454925 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5839385164 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.546848434395E-01 A.U. after 16 cycles Convg = 0.4847D-08 -V/T = 0.9988 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54797 -1.45857 -1.43840 -1.36298 -1.22168 Alpha occ. eigenvalues -- -1.19526 -1.17712 -0.96997 -0.88597 -0.87583 Alpha occ. eigenvalues -- -0.83155 -0.80415 -0.67850 -0.65938 -0.65305 Alpha occ. eigenvalues -- -0.64231 -0.62745 -0.60055 -0.58105 -0.56925 Alpha occ. eigenvalues -- -0.55133 -0.54226 -0.53604 -0.52893 -0.52731 Alpha occ. eigenvalues -- -0.48226 -0.47426 -0.45769 -0.45145 -0.44571 Alpha occ. eigenvalues -- -0.42616 -0.42144 -0.36831 -0.35172 Alpha virt. eigenvalues -- -0.02978 -0.01678 0.02620 0.05897 0.06928 Alpha virt. eigenvalues -- 0.07187 0.09908 0.11013 0.11351 0.11573 Alpha virt. eigenvalues -- 0.11689 0.12606 0.13011 0.13539 0.14145 Alpha virt. eigenvalues -- 0.14377 0.14754 0.14953 0.15116 0.15508 Alpha virt. eigenvalues -- 0.15618 0.15935 0.17026 0.18108 0.18958 Alpha virt. eigenvalues -- 0.19992 0.23152 0.23515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258912 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.680982 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.269102 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.680976 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.269108 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215055 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836068 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.215034 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836060 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.054832 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.054840 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862703 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862708 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.144549 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.907400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.901267 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.144554 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907393 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901259 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.151621 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847016 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.151566 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.846995 Mulliken atomic charges: 1 1 O -0.258912 2 C 0.319018 3 O -0.269102 4 C 0.319024 5 O -0.269108 6 C -0.215055 7 H 0.163932 8 C -0.215034 9 H 0.163940 10 C -0.054832 11 C -0.054840 12 H 0.137297 13 H 0.137292 14 C -0.144549 15 H 0.092600 16 H 0.098733 17 C -0.144554 18 H 0.092607 19 H 0.098741 20 C -0.151621 21 H 0.152984 22 C -0.151566 23 H 0.153005 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258912 2 C 0.319018 3 O -0.269102 4 C 0.319024 5 O -0.269108 6 C -0.051123 8 C -0.051094 10 C 0.082460 11 C 0.082457 14 C 0.046784 17 C 0.046795 20 C 0.001363 22 C 0.001439 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1565 Y= -0.0020 Z= -1.7787 Tot= 6.4082 N-N= 4.675839385164D+02 E-N=-8.375041291522D+02 KE=-4.708139347266D+01 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 8 -0.000003380 0.000009475 -0.000003426 2 6 -0.000000036 0.000012191 -0.000010871 3 8 0.000000397 -0.000000957 -0.000006337 4 6 0.000005228 -0.000005008 0.000002342 5 8 0.000006811 -0.000010837 0.000007882 6 6 -0.019660230 0.007896651 -0.015761890 7 1 -0.000000253 0.000000584 0.000005043 8 6 -0.019694962 -0.007929813 -0.015737344 9 1 0.000000874 -0.000000868 -0.000001846 10 6 0.019703608 0.007929292 0.015744426 11 6 0.019659274 -0.007925928 0.015769654 12 1 -0.000008844 0.000003808 -0.000003278 13 1 0.000003294 -0.000001942 -0.000000486 14 6 -0.000000141 0.000008006 0.000000351 15 1 -0.000000029 -0.000000710 0.000000159 16 1 0.000001477 0.000001605 -0.000001456 17 6 0.000001033 0.000006555 -0.000004936 18 1 0.000002420 0.000000017 -0.000000014 19 1 -0.000001523 0.000000353 0.000001852 20 6 0.000016211 -0.000011340 0.000002207 21 1 0.000000329 0.000000260 0.000003334 22 6 -0.000027114 0.000018582 -0.000001769 23 1 -0.000004444 0.000000022 -0.000003597 ------------------------------------------------------------------- Cartesian Forces: Max 0.019703608 RMS 0.006361958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025816766 RMS 0.002919673 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00058862 RMS(Int)= 0.00015244 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.173278 -0.000472 -0.216477 2 6 0 1.482189 1.140643 0.233117 3 8 0 1.973393 2.217240 -0.068254 4 6 0 1.481542 -1.140827 0.233970 5 8 0 1.971682 -2.217936 -0.067291 6 6 0 0.274579 0.720181 0.993629 7 1 0 -0.061124 1.323537 1.843307 8 6 0 0.274585 -0.718952 0.994704 9 1 0 -0.060725 -1.321058 1.845437 10 6 0 -1.289029 -1.348768 -0.257113 11 6 0 -1.286538 1.348670 -0.258753 12 1 0 -1.144143 2.438667 -0.180114 13 1 0 -1.148480 -2.438900 -0.176995 14 6 0 -2.403071 0.763362 0.541329 15 1 0 -2.354791 1.145625 1.595477 16 1 0 -3.372998 1.134282 0.107988 17 6 0 -2.404380 -0.760688 0.542399 18 1 0 -2.356603 -1.141396 1.597132 19 1 0 -3.374889 -1.130826 0.109690 20 6 0 -0.903965 0.685438 -1.456200 21 1 0 -0.505365 1.263860 -2.302559 22 6 0 -0.904979 -0.687913 -1.455298 23 1 0 -0.506972 -1.268098 -2.300724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407793 0.000000 3 O 2.231630 1.221134 0.000000 4 C 1.407768 2.281470 3.407326 0.000000 5 O 2.231602 3.407331 4.435177 1.221131 0.000000 6 C 2.364054 1.487780 2.500950 2.344609 3.555031 7 H 3.314855 2.237852 2.931217 3.323082 4.508295 8 C 2.363940 2.344444 3.554864 1.487763 2.500985 9 H 3.314545 3.322670 4.507705 2.237833 2.931484 10 C 3.715794 3.757278 4.836887 2.821430 3.379900 11 C 3.713798 2.819762 3.379032 3.755348 4.834598 12 H 4.117767 2.958589 3.127391 4.458527 5.604021 13 H 4.120870 4.461136 5.606920 2.961571 3.129900 14 C 4.701136 3.915683 4.651751 4.337121 5.328885 15 H 5.010003 4.071667 4.759153 4.668942 5.726842 16 H 5.670461 4.856803 5.457816 5.362700 6.311395 17 C 4.701997 4.337757 5.329714 3.916635 4.652442 18 H 5.011058 4.669535 5.727374 4.073029 4.760598 19 H 5.671529 5.363395 6.312316 4.858032 5.458842 20 C 3.387744 2.958839 3.542880 3.447109 4.316016 21 H 3.622899 3.224159 3.470633 4.020485 4.822353 22 C 3.388646 3.448613 4.318430 2.958757 3.541570 23 H 3.624183 4.022330 4.825321 3.224137 3.469026 6 7 8 9 10 6 C 0.000000 7 H 1.094847 0.000000 8 C 1.439133 2.237094 0.000000 9 H 2.237110 2.644597 1.094856 0.000000 10 C 2.879197 3.613963 2.099667 2.435203 0.000000 11 C 2.097748 2.433296 2.878076 3.613542 2.697439 12 H 2.518659 2.551604 3.655619 4.405927 3.790987 13 H 3.657219 4.406801 2.521153 2.554019 1.102071 14 C 2.715925 2.737454 3.093968 3.395893 2.517874 15 H 2.730717 2.313867 3.278902 3.377832 3.284804 16 H 3.776329 3.743749 4.186359 4.474213 3.262171 17 C 3.094092 3.395174 2.717200 2.739460 1.493006 18 H 3.279146 3.377235 2.732128 2.316245 2.149638 19 H 4.186429 4.473295 3.777770 3.746023 2.129050 20 C 2.718792 3.464722 3.060755 3.954476 2.392504 21 H 3.430562 4.170026 3.925788 4.907686 3.409370 22 C 3.061263 3.954595 2.719346 3.465327 1.421221 23 H 3.926428 4.907988 3.431069 4.170442 2.189627 11 12 13 14 15 11 C 0.000000 12 H 1.102068 0.000000 13 H 3.790967 4.877570 0.000000 14 C 1.493105 2.216309 3.513469 0.000000 15 H 2.149550 2.508057 4.176801 1.122357 0.000000 16 H 2.129267 2.598503 4.218688 1.125223 1.802636 17 C 2.518096 3.513701 2.216125 1.524050 2.178409 18 H 3.284779 4.176783 2.508108 2.178297 2.287022 19 H 3.262646 4.219182 2.598104 2.172255 2.903514 20 C 1.421309 2.181718 3.384913 2.498702 3.410191 21 H 2.189650 2.508581 4.317644 3.455356 4.316138 22 C 2.392692 3.385084 2.181583 2.887386 3.843312 23 H 3.409522 4.317763 2.508492 3.974831 4.941749 16 17 18 19 20 16 H 0.000000 17 C 2.172060 0.000000 18 H 2.903329 1.122356 0.000000 19 H 2.265110 1.125223 1.802637 0.000000 20 C 2.957071 2.887373 3.843217 3.443297 0.000000 21 H 3.748446 3.974776 4.941652 4.448330 1.099899 22 C 3.443164 2.498859 3.410306 2.957332 1.373351 23 H 4.448306 3.455571 4.316302 3.748851 2.164977 21 22 23 21 H 0.000000 22 C 2.164939 0.000000 23 H 2.531960 1.099895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.173487 0.000884 0.215764 2 6 0 1.482471 -1.140327 -0.233696 3 8 0 1.973958 -2.216855 0.067463 4 6 0 1.481413 1.141142 -0.234409 5 8 0 1.971448 2.218322 0.066775 6 6 0 0.274562 -0.720035 -0.993827 7 1 0 -0.061283 -1.323400 -1.843444 8 6 0 0.274308 0.719098 -0.994813 9 1 0 -0.061361 1.321196 -1.845410 10 6 0 -1.289051 1.348554 0.257504 11 6 0 -1.286073 -1.348883 0.258976 12 1 0 -1.143505 -2.438850 0.180228 13 1 0 -1.148722 2.438716 0.177412 14 6 0 -2.402947 -0.763727 -0.540742 15 1 0 -2.354909 -1.145917 -1.594928 16 1 0 -3.372680 -1.134849 -0.107138 17 6 0 -2.404531 0.760323 -0.541717 18 1 0 -2.357133 1.141104 -1.596440 19 1 0 -3.374980 1.130259 -0.108699 20 6 0 -0.903267 -0.685656 1.456351 21 1 0 -0.504313 -1.264059 2.302557 22 6 0 -0.904529 0.687694 1.455534 23 1 0 -0.506378 1.267899 2.300879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573959 0.8466958 0.6457242 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6279202058 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.548138290138E-01 A.U. after 11 cycles Convg = 0.8425D-08 -V/T = 0.9988 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 8 -0.000009033 0.000038601 -0.000003529 2 6 0.000097028 0.000002643 0.000009799 3 8 -0.000006330 -0.000000083 -0.000011166 4 6 0.000008570 0.000011415 0.000044279 5 8 0.000007769 -0.000010689 0.000003906 6 6 -0.019769933 0.008058263 -0.015874126 7 1 0.000083554 -0.000012477 0.000097427 8 6 -0.019814830 -0.008150625 -0.015824377 9 1 0.000034366 0.000013937 0.000026020 10 6 0.019825242 0.007832258 0.016007540 11 6 0.019781977 -0.007919694 0.016037084 12 1 -0.000056207 0.000039020 -0.000045087 13 1 0.000003929 -0.000014727 -0.000000017 14 6 -0.000125902 0.000056507 -0.000027815 15 1 -0.000010545 -0.000004356 0.000004380 16 1 0.000000135 0.000005902 0.000001668 17 6 -0.000056981 0.000001260 -0.000013443 18 1 0.000007476 -0.000014420 -0.000002993 19 1 -0.000012375 0.000014341 0.000006699 20 6 0.000041750 -0.000156983 -0.000238118 21 1 -0.000012667 0.000004718 -0.000005248 22 6 0.000003527 0.000208512 -0.000184577 23 1 -0.000020521 -0.000003324 -0.000008306 ------------------------------------------------------------------- Cartesian Forces: Max 0.019825242 RMS 0.006414806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025886839 RMS 0.002922251 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00058862 RMS(Int)= 0.00015244 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.173278 -0.000943 -0.216476 2 6 0 1.482729 1.140265 0.233654 3 8 0 1.974309 2.216803 -0.067316 4 6 0 1.481001 -1.141204 0.233434 5 8 0 1.970766 -2.218373 -0.068228 6 6 0 0.275038 0.719889 0.994025 7 1 0 -0.060356 1.323047 1.843967 8 6 0 0.274125 -0.719245 0.994308 9 1 0 -0.061494 -1.321549 1.844779 10 6 0 -1.288048 -1.348345 -0.256449 11 6 0 -1.287519 1.349092 -0.259418 12 1 0 -1.145651 2.439183 -0.181126 13 1 0 -1.146971 -2.438384 -0.175985 14 6 0 -2.403574 0.763582 0.541045 15 1 0 -2.355487 1.146109 1.595107 16 1 0 -3.373676 1.133959 0.107630 17 6 0 -2.403877 -0.760468 0.542682 18 1 0 -2.355907 -1.140913 1.597501 19 1 0 -3.374212 -1.131149 0.110048 20 6 0 -0.904393 0.685761 -1.456532 21 1 0 -0.506028 1.264052 -2.303092 22 6 0 -0.904551 -0.687590 -1.454967 23 1 0 -0.506308 -1.267906 -2.300192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407775 0.000000 3 O 2.231644 1.221134 0.000000 4 C 1.407786 2.281470 3.407347 0.000000 5 O 2.231588 3.407310 4.435177 1.221131 0.000000 6 C 2.363942 1.487749 2.500944 2.344464 3.554891 7 H 3.314739 2.237773 2.931154 3.322970 4.508170 8 C 2.364051 2.344589 3.555004 1.487794 2.500992 9 H 3.314661 3.322782 4.507831 2.237912 2.931547 10 C 3.714548 3.756406 4.836221 2.819668 3.378201 11 C 3.715044 2.821524 3.380731 3.756219 4.835264 12 H 4.119558 2.961016 3.129945 4.459858 5.605143 13 H 4.119078 4.459804 5.605797 2.959145 3.127347 14 C 4.701692 3.916596 4.652721 4.337367 5.328988 15 H 5.010715 4.072528 4.759954 4.669539 5.727379 16 H 5.671132 4.858044 5.459313 5.362843 6.311268 17 C 4.701440 4.337510 5.329611 3.915721 4.651472 18 H 5.010345 4.668938 5.726835 4.072167 4.759797 19 H 5.670857 5.363252 6.312442 4.856791 5.457345 20 C 3.388415 2.960009 3.544141 3.447302 4.316006 21 H 3.623928 3.225764 3.472535 4.020883 4.822489 22 C 3.387974 3.448420 4.318438 2.957587 3.540309 23 H 3.623155 4.021932 4.825184 3.222532 3.467123 6 7 8 9 10 6 C 0.000000 7 H 1.094847 0.000000 8 C 1.439134 2.237130 0.000000 9 H 2.237075 2.644596 1.094856 0.000000 10 C 2.878284 3.613213 2.097748 2.433169 0.000000 11 C 2.099667 2.435331 2.878989 3.614292 2.697439 12 H 2.520975 2.554335 3.656922 4.407130 3.790953 13 H 3.655915 4.405598 2.518837 2.551287 1.102071 14 C 2.716995 2.738845 3.094235 3.396002 2.518061 15 H 2.731780 2.315354 3.279536 3.378472 3.284811 16 H 3.777600 3.745491 4.186527 4.474120 3.262550 17 C 3.093825 3.395065 2.716129 2.738069 1.493079 18 H 3.278512 3.376595 2.731064 2.314758 2.149531 19 H 4.186261 4.473387 3.776498 3.744281 2.129219 20 C 2.719826 3.465808 3.060974 3.954544 2.392692 21 H 3.431786 4.171354 3.926188 4.907929 3.409533 22 C 3.061044 3.954527 2.718313 3.464242 1.421307 23 H 3.926028 4.907745 3.429845 4.169115 2.189628 11 12 13 14 15 11 C 0.000000 12 H 1.102068 0.000000 13 H 3.791001 4.877570 0.000000 14 C 1.493032 2.216200 3.513654 0.000000 15 H 2.149656 2.508136 4.176824 1.122357 0.000000 16 H 2.129098 2.598285 4.219038 1.125223 1.802622 17 C 2.517909 3.513516 2.216235 1.524051 2.178296 18 H 3.284772 4.176760 2.508029 2.178410 2.287022 19 H 3.262268 4.218831 2.598322 2.172074 2.903292 20 C 1.421223 2.181595 3.385103 2.498783 3.410292 21 H 2.189648 2.508543 4.317802 3.455469 4.316290 22 C 2.392504 3.384894 2.181706 2.887392 3.843256 23 H 3.409359 4.317605 2.508529 3.974819 4.941688 16 17 18 19 20 16 H 0.000000 17 C 2.172241 0.000000 18 H 2.903551 1.122356 0.000000 19 H 2.265110 1.125223 1.802652 0.000000 20 C 2.957168 2.887367 3.843273 3.443159 0.000000 21 H 3.748588 3.974788 4.941713 4.448226 1.099899 22 C 3.443302 2.498778 3.410205 2.957236 1.373351 23 H 4.448411 3.455458 4.316150 3.748710 2.164959 21 22 23 21 H 0.000000 22 C 2.164957 0.000000 23 H 2.531960 1.099895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.173487 0.000530 0.215765 2 6 0 1.482600 -1.140581 -0.234092 3 8 0 1.974075 -2.217189 0.066800 4 6 0 1.481284 1.140888 -0.234013 5 8 0 1.971331 2.217987 0.067439 6 6 0 0.274762 -0.720034 -0.994134 7 1 0 -0.060991 -1.323184 -1.843940 8 6 0 0.274107 0.719099 -0.994506 9 1 0 -0.061653 1.321412 -1.844915 10 6 0 -1.287584 1.348559 0.256672 11 6 0 -1.287540 -1.348879 0.259808 12 1 0 -1.145892 -2.439000 0.181542 13 1 0 -1.146334 2.438567 0.176098 14 6 0 -2.403725 -0.763216 -0.540364 15 1 0 -2.356016 -1.145817 -1.594416 16 1 0 -3.373766 -1.133392 -0.106641 17 6 0 -2.403754 0.760833 -0.542095 18 1 0 -2.356026 1.141204 -1.596952 19 1 0 -3.373894 1.131716 -0.109199 20 6 0 -0.903942 -0.685542 1.456768 21 1 0 -0.505433 -1.263852 2.303246 22 6 0 -0.903854 0.687809 1.455118 23 1 0 -0.505258 1.268106 2.300189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573957 0.8466958 0.6457243 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6279259648 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.548138538582E-01 A.U. after 10 cycles Convg = 0.3595D-08 -V/T = 0.9988 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 8 -0.000009056 -0.000019644 -0.000003503 2 6 0.000003337 -0.000004312 0.000031127 3 8 0.000001349 -0.000001110 -0.000010335 4 6 0.000102296 0.000004572 0.000022921 5 8 0.000000094 -0.000011698 0.000003060 6 6 -0.019779905 0.008117329 -0.015849286 7 1 0.000033175 -0.000014196 0.000032915 8 6 -0.019804847 -0.008091490 -0.015849217 9 1 0.000084758 0.000012260 0.000090526 10 6 0.019826189 0.007923384 0.016011941 11 6 0.019781027 -0.007828547 0.016032631 12 1 -0.000008201 0.000016594 -0.000002820 13 1 -0.000044094 -0.000037142 -0.000042207 14 6 -0.000058191 0.000013327 -0.000008196 15 1 0.000005035 0.000013710 -0.000002843 16 1 -0.000009391 -0.000012366 0.000003415 17 6 -0.000124702 -0.000041855 -0.000032984 18 1 -0.000008058 0.000003685 0.000004195 19 1 -0.000002865 -0.000003937 0.000004982 20 6 0.000046643 -0.000201553 -0.000180240 21 1 -0.000015741 0.000003622 -0.000001373 22 6 -0.000001430 0.000163819 -0.000242533 23 1 -0.000017424 -0.000004450 -0.000012176 ------------------------------------------------------------------- Cartesian Forces: Max 0.019826189 RMS 0.006414791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025881863 RMS 0.002922248 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 --- -0.06028 0.00713 0.00870 0.01022 0.01030 Eigenvalues --- 0.01200 0.01283 0.02014 0.02140 0.02239 Eigenvalues --- 0.02443 0.03435 0.03590 0.03745 0.03886 Eigenvalues --- 0.03992 0.04964 0.05035 0.05144 0.05398 Eigenvalues --- 0.06548 0.06792 0.06966 0.07015 0.08149 Eigenvalues --- 0.08561 0.08582 0.08638 0.09499 0.10488 Eigenvalues --- 0.11150 0.12785 0.12974 0.15124 0.15877 Eigenvalues --- 0.15889 0.19974 0.22190 0.25000 0.25002 Eigenvalues --- 0.26647 0.30058 0.31040 0.31040 0.31326 Eigenvalues --- 0.31326 0.31758 0.32178 0.33072 0.33457 Eigenvalues --- 0.33475 0.33694 0.33694 0.34121 0.34277 Eigenvalues --- 0.34283 0.37562 0.39790 0.43132 0.43191 Eigenvalues --- 0.47716 0.94883 0.94884 Eigenvectors required to have negative eigenvalues: R9 R11 R8 R14 R17 1 0.63225 0.59872 -0.13034 -0.11581 -0.11519 D18 D20 D57 D73 D50 1 0.10650 -0.10532 -0.09500 0.09238 0.09172 RFO step: Lambda0=1.420030100D-02 Lambda=-3.60739282D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.02130103 RMS(Int)= 0.00209409 Iteration 2 RMS(Cart)= 0.00329545 RMS(Int)= 0.00047299 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00047299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66032 0.00005 0.00000 0.00189 0.00157 2.66189 R2 2.66031 0.00005 0.00000 0.00059 0.00021 2.66052 R3 2.30761 0.00000 0.00000 0.00000 0.00000 2.30761 R4 2.81147 -0.00001 0.00000 -0.00699 -0.00682 2.80464 R5 2.30760 0.00001 0.00000 -0.00003 -0.00003 2.30757 R6 2.81150 -0.00001 0.00000 -0.00307 -0.00299 2.80850 R7 2.06896 0.00000 0.00000 -0.00595 -0.00595 2.06301 R8 2.71938 0.00196 0.00000 -0.04061 -0.04044 2.67894 R9 3.96843 -0.02581 0.00000 0.22447 0.22427 4.19269 R10 2.06898 0.00000 0.00000 -0.00408 -0.00408 2.06489 R11 3.96843 -0.02582 0.00000 0.12676 0.12681 4.09523 R12 2.08261 0.00000 0.00000 -0.00435 -0.00435 2.07826 R13 2.82148 -0.00038 0.00000 -0.01449 -0.01461 2.80687 R14 2.68585 -0.00048 0.00000 -0.03994 -0.03998 2.64586 R15 2.08261 0.00000 0.00000 -0.00505 -0.00505 2.07755 R16 2.82153 -0.00040 0.00000 -0.01743 -0.01727 2.80426 R17 2.68585 -0.00048 0.00000 -0.04319 -0.04295 2.64290 R18 2.12095 0.00000 0.00000 -0.00060 -0.00060 2.12035 R19 2.12636 0.00000 0.00000 -0.00052 -0.00052 2.12584 R20 2.88013 -0.00099 0.00000 -0.00587 -0.00582 2.87432 R21 2.12094 0.00000 0.00000 -0.00060 -0.00060 2.12034 R22 2.12636 0.00000 0.00000 -0.00061 -0.00061 2.12576 R23 2.07851 0.00000 0.00000 -0.00059 -0.00059 2.07791 R24 2.59536 -0.00105 0.00000 0.01763 0.01784 2.61320 R25 2.07850 0.00000 0.00000 -0.00033 -0.00033 2.07817 A1 1.88933 0.00027 0.00000 -0.00454 -0.00487 1.88446 A2 2.02458 -0.00007 0.00000 0.00197 0.00179 2.02637 A3 1.90983 0.00013 0.00000 -0.00460 -0.00433 1.90550 A4 2.34877 -0.00006 0.00000 0.00265 0.00247 2.35124 A5 2.02453 -0.00006 0.00000 0.00251 0.00241 2.02694 A6 1.90982 0.00013 0.00000 -0.00466 -0.00452 1.90530 A7 2.34883 -0.00007 0.00000 0.00217 0.00207 2.35090 A8 2.08264 0.00023 0.00000 0.02211 0.01989 2.10253 A9 1.85783 -0.00027 0.00000 0.00820 0.00779 1.86562 A10 1.78678 -0.00053 0.00000 -0.02206 -0.02195 1.76484 A11 2.15381 -0.00011 0.00000 0.02661 0.02487 2.17868 A12 1.64110 -0.00049 0.00000 -0.05181 -0.05096 1.59015 A13 1.87504 0.00128 0.00000 -0.01266 -0.01282 1.86221 A14 1.85784 -0.00027 0.00000 0.00604 0.00598 1.86382 A15 2.08271 0.00022 0.00000 0.01890 0.01711 2.09981 A16 1.78668 -0.00052 0.00000 -0.02181 -0.02175 1.76494 A17 2.15376 -0.00010 0.00000 0.02123 0.02021 2.17398 A18 1.87524 0.00127 0.00000 0.00240 0.00231 1.87755 A19 1.64096 -0.00048 0.00000 -0.05021 -0.04971 1.59126 A20 1.72946 0.00081 0.00000 -0.03388 -0.03398 1.69548 A21 1.69025 -0.00053 0.00000 -0.02506 -0.02461 1.66564 A22 1.73373 -0.00045 0.00000 -0.01821 -0.01772 1.71601 A23 2.03312 -0.00038 0.00000 0.00819 0.00707 2.04019 A24 2.07927 -0.00039 0.00000 0.00928 0.00834 2.08761 A25 2.06007 0.00086 0.00000 0.02054 0.01909 2.07916 A26 1.72927 0.00082 0.00000 -0.02703 -0.02686 1.70241 A27 1.69006 -0.00053 0.00000 -0.04020 -0.03964 1.65042 A28 1.73417 -0.00046 0.00000 -0.03437 -0.03382 1.70035 A29 2.03320 -0.00039 0.00000 0.01116 0.00918 2.04238 A30 2.07929 -0.00039 0.00000 0.01339 0.01154 2.09083 A31 2.05994 0.00087 0.00000 0.02550 0.02341 2.08335 A32 1.91527 0.00017 0.00000 -0.00046 -0.00045 1.91482 A33 1.88486 0.00014 0.00000 -0.00897 -0.00884 1.87601 A34 1.97469 -0.00050 0.00000 0.00834 0.00809 1.98277 A35 1.86138 -0.00008 0.00000 0.00311 0.00307 1.86445 A36 1.91762 -0.00023 0.00000 -0.00136 -0.00123 1.91639 A37 1.90629 0.00053 0.00000 -0.00105 -0.00102 1.90528 A38 1.97467 -0.00049 0.00000 0.00873 0.00818 1.98286 A39 1.91527 0.00017 0.00000 -0.00133 -0.00113 1.91415 A40 1.88482 0.00014 0.00000 -0.00771 -0.00759 1.87723 A41 1.91763 -0.00023 0.00000 -0.00042 -0.00021 1.91742 A42 1.90631 0.00053 0.00000 -0.00267 -0.00255 1.90377 A43 1.86141 -0.00008 0.00000 0.00295 0.00286 1.86427 A44 2.09494 0.00026 0.00000 -0.00466 -0.00463 2.09031 A45 2.05540 -0.00050 0.00000 0.00937 0.00912 2.06452 A46 2.12546 0.00019 0.00000 -0.00683 -0.00677 2.11869 A47 2.05540 -0.00050 0.00000 0.01039 0.00989 2.06529 A48 2.09491 0.00026 0.00000 -0.00577 -0.00556 2.08935 A49 2.12550 0.00018 0.00000 -0.00641 -0.00620 2.11930 D1 3.12755 -0.00042 0.00000 0.01506 0.01517 -3.14047 D2 -0.01520 -0.00029 0.00000 0.02671 0.02678 0.01158 D3 -3.12816 0.00042 0.00000 -0.01319 -0.01333 -3.14149 D4 0.01480 0.00030 0.00000 -0.02301 -0.02310 -0.00829 D5 2.54935 -0.00009 0.00000 0.06819 0.06845 2.61780 D6 0.00970 0.00017 0.00000 -0.02003 -0.02021 -0.01051 D7 -1.95581 -0.00093 0.00000 0.00006 0.00014 -1.95567 D8 -0.59370 0.00008 0.00000 0.08289 0.08312 -0.51058 D9 -3.13336 0.00034 0.00000 -0.00533 -0.00553 -3.13889 D10 1.18432 -0.00076 0.00000 0.01475 0.01481 1.19914 D11 -0.00864 -0.00018 0.00000 0.01026 0.01034 0.00171 D12 -2.54830 0.00009 0.00000 -0.06106 -0.06141 -2.60971 D13 1.95706 0.00091 0.00000 0.00611 0.00607 1.96313 D14 3.13468 -0.00035 0.00000 -0.00214 -0.00199 3.13269 D15 0.59502 -0.00008 0.00000 -0.07346 -0.07374 0.52127 D16 -1.18281 0.00074 0.00000 -0.00629 -0.00627 -1.18907 D17 -0.00063 0.00001 0.00000 0.00576 0.00583 0.00521 D18 2.50828 -0.00014 0.00000 0.07939 0.07980 2.58808 D19 -1.90442 0.00017 0.00000 0.02676 0.02684 -1.87757 D20 -2.50947 0.00014 0.00000 -0.08465 -0.08520 -2.59467 D21 -0.00056 0.00000 0.00000 -0.01102 -0.01123 -0.01179 D22 1.86993 0.00031 0.00000 -0.06365 -0.06419 1.80574 D23 1.90318 -0.00017 0.00000 -0.02093 -0.02094 1.88225 D24 -1.87110 -0.00031 0.00000 0.05270 0.05303 -1.81807 D25 -0.00061 0.00000 0.00000 0.00008 0.00007 -0.00054 D26 -1.16401 -0.00002 0.00000 -0.00394 -0.00392 -1.16793 D27 3.05439 0.00033 0.00000 0.00040 0.00046 3.05485 D28 0.96072 -0.00033 0.00000 -0.00770 -0.00781 0.95291 D29 0.95146 -0.00005 0.00000 -0.00106 -0.00100 0.95045 D30 -1.11333 0.00031 0.00000 0.00328 0.00338 -1.10995 D31 3.07619 -0.00035 0.00000 -0.00483 -0.00489 3.07130 D32 -3.11670 0.00003 0.00000 0.00096 0.00100 -3.11570 D33 1.10170 0.00039 0.00000 0.00530 0.00538 1.10708 D34 -0.99197 -0.00027 0.00000 -0.00281 -0.00289 -0.99486 D35 1.16498 0.00002 0.00000 0.00087 0.00092 1.16590 D36 -3.05341 -0.00032 0.00000 -0.00435 -0.00394 -3.05735 D37 -0.95965 0.00032 0.00000 0.00626 0.00603 -0.95362 D38 3.11772 -0.00004 0.00000 -0.00088 -0.00087 3.11686 D39 -1.10067 -0.00038 0.00000 -0.00610 -0.00572 -1.10639 D40 0.99309 0.00026 0.00000 0.00451 0.00425 0.99734 D41 -0.95048 0.00005 0.00000 0.00078 0.00051 -0.94997 D42 1.11431 -0.00030 0.00000 -0.00443 -0.00434 1.10997 D43 -3.07512 0.00035 0.00000 0.00618 0.00563 -3.06949 D44 1.18151 -0.00101 0.00000 0.02875 0.02888 1.21039 D45 -0.96695 -0.00049 0.00000 0.02411 0.02417 -0.94278 D46 -2.98956 -0.00057 0.00000 0.02559 0.02557 -2.96399 D47 2.99221 -0.00047 0.00000 -0.02158 -0.02158 2.97064 D48 0.84376 0.00005 0.00000 -0.02623 -0.02628 0.81748 D49 -1.17885 -0.00003 0.00000 -0.02474 -0.02489 -1.20374 D50 -0.64094 -0.00041 0.00000 0.05911 0.05932 -0.58162 D51 -2.78940 0.00011 0.00000 0.05446 0.05461 -2.73479 D52 1.47118 0.00004 0.00000 0.05595 0.05601 1.52719 D53 -1.12667 0.00103 0.00000 -0.02930 -0.02944 -1.15611 D54 1.88705 0.00055 0.00000 -0.04518 -0.04519 1.84186 D55 -2.97599 0.00047 0.00000 0.01941 0.01939 -2.95660 D56 0.03773 0.00000 0.00000 0.00354 0.00364 0.04137 D57 0.67041 0.00039 0.00000 -0.06326 -0.06348 0.60693 D58 -2.59906 -0.00008 0.00000 -0.07914 -0.07923 -2.67829 D59 0.96683 0.00050 0.00000 -0.00720 -0.00709 0.95975 D60 2.98943 0.00057 0.00000 -0.00874 -0.00858 2.98085 D61 -1.18163 0.00102 0.00000 -0.01098 -0.01090 -1.19253 D62 -0.84356 -0.00005 0.00000 0.04279 0.04291 -0.80065 D63 1.17903 0.00002 0.00000 0.04125 0.04142 1.22045 D64 -2.99202 0.00047 0.00000 0.03901 0.03910 -2.95293 D65 2.78965 -0.00012 0.00000 -0.06385 -0.06426 2.72539 D66 -1.47094 -0.00004 0.00000 -0.06539 -0.06575 -1.53669 D67 0.64119 0.00041 0.00000 -0.06763 -0.06807 0.57312 D68 -1.88740 -0.00055 0.00000 0.02812 0.02806 -1.85933 D69 1.12619 -0.00102 0.00000 0.00934 0.00928 1.13547 D70 -0.03802 0.00000 0.00000 -0.02121 -0.02141 -0.05943 D71 2.97557 -0.00047 0.00000 -0.03998 -0.04020 2.93537 D72 2.59872 0.00008 0.00000 0.08779 0.08822 2.68694 D73 -0.67088 -0.00039 0.00000 0.06902 0.06944 -0.60144 D74 -0.00009 0.00000 0.00000 0.00573 0.00561 0.00552 D75 2.14707 -0.00030 0.00000 0.00989 0.00983 2.15690 D76 -2.10001 -0.00022 0.00000 0.01167 0.01170 -2.08831 D77 -2.14724 0.00030 0.00000 0.00144 0.00135 -2.14589 D78 -0.00009 0.00000 0.00000 0.00560 0.00557 0.00548 D79 2.03602 0.00008 0.00000 0.00738 0.00744 2.04346 D80 2.09987 0.00022 0.00000 -0.00094 -0.00105 2.09882 D81 -2.03616 -0.00008 0.00000 0.00322 0.00317 -2.03299 D82 -0.00005 0.00000 0.00000 0.00501 0.00503 0.00498 D83 0.00030 -0.00001 0.00000 -0.00302 -0.00288 -0.00258 D84 -3.01104 0.00047 0.00000 0.01308 0.01308 -2.99796 D85 3.01152 -0.00048 0.00000 -0.02194 -0.02179 2.98972 D86 0.00018 0.00000 0.00000 -0.00585 -0.00583 -0.00566 Item Value Threshold Converged? Maximum Force 0.025816 0.000450 NO RMS Force 0.002920 0.000300 NO Maximum Displacement 0.102490 0.001800 NO RMS Displacement 0.022154 0.001200 NO Predicted change in Energy= 6.077133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.184933 -0.008196 -0.212925 2 6 0 1.494737 1.132375 0.241960 3 8 0 1.978401 2.210893 -0.064692 4 6 0 1.484794 -1.145768 0.231914 5 8 0 1.958906 -2.226250 -0.082567 6 6 0 0.309077 0.704524 1.025456 7 1 0 -0.070045 1.325509 1.839366 8 6 0 0.298934 -0.713046 1.016300 9 1 0 -0.081068 -1.335459 1.830047 10 6 0 -1.315654 -1.347521 -0.282503 11 6 0 -1.341680 1.362387 -0.302982 12 1 0 -1.180042 2.445705 -0.208323 13 1 0 -1.151384 -2.430644 -0.185800 14 6 0 -2.411746 0.764786 0.533641 15 1 0 -2.331363 1.151428 1.583888 16 1 0 -3.397830 1.124367 0.128861 17 6 0 -2.400256 -0.756169 0.542212 18 1 0 -2.319924 -1.130821 1.596798 19 1 0 -3.379228 -1.133543 0.136492 20 6 0 -0.920959 0.695256 -1.457930 21 1 0 -0.481660 1.266139 -2.288710 22 6 0 -0.909058 -0.687503 -1.448444 23 1 0 -0.464689 -1.262778 -2.273656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408614 0.000000 3 O 2.233604 1.221134 0.000000 4 C 1.407887 2.278187 3.405701 0.000000 5 O 2.233348 3.406044 4.437222 1.221115 0.000000 6 C 2.358049 1.484154 2.498842 2.331438 3.541058 7 H 3.328001 2.244448 2.933508 3.332962 4.519453 8 C 2.358983 2.331336 3.540984 1.486195 2.500561 9 H 3.327179 3.330974 4.517528 2.245425 2.934808 10 C 3.748699 3.784606 4.853921 2.854443 3.396305 11 C 3.784654 2.897436 3.435067 3.816532 4.880653 12 H 4.164698 3.013641 3.170414 4.493756 5.629918 13 H 4.123106 4.458704 5.599472 2.962234 3.118708 14 C 4.720627 3.934566 4.660753 4.350205 5.331849 15 H 4.997018 4.054649 4.734379 4.654890 5.708957 16 H 5.706729 4.893881 5.488339 5.385551 6.321864 17 C 4.706767 4.339093 5.323949 3.916847 4.642605 18 H 4.982882 4.637810 5.692380 4.042154 4.725317 19 H 5.687564 5.375969 6.319012 4.864974 5.453226 20 C 3.419275 2.986015 3.555918 3.468803 4.326713 21 H 3.611583 3.213772 3.448292 4.004721 4.797939 22 C 3.400109 3.456537 4.318899 2.960429 3.529671 23 H 3.583446 3.988036 4.786920 3.176800 3.406312 6 7 8 9 10 6 C 0.000000 7 H 1.091698 0.000000 8 C 1.417636 2.229189 0.000000 9 H 2.227355 2.661006 1.092695 0.000000 10 C 2.925986 3.633037 2.167105 2.446879 0.000000 11 C 2.218678 2.491600 2.956271 3.662967 2.710110 12 H 2.602191 2.584562 3.696590 4.433948 3.796374 13 H 3.664611 4.402190 2.549238 2.531531 1.099770 14 C 2.765573 2.739141 3.124857 3.394666 2.515819 15 H 2.735597 2.282353 3.273664 3.362890 3.280217 16 H 3.836836 3.747057 4.222523 4.466060 3.258052 17 C 3.115708 3.383176 2.740848 2.715277 1.485332 18 H 3.256772 3.339813 2.714761 2.260256 2.141795 19 H 4.215725 4.460651 3.805227 3.713052 2.116525 20 C 2.771332 3.463153 3.097300 3.954745 2.389634 21 H 3.453169 4.148971 3.930597 4.888041 3.398769 22 C 3.088976 3.945358 2.744970 3.442951 1.400129 23 H 3.918307 4.875645 3.421861 4.122235 2.167028 11 12 13 14 15 11 C 0.000000 12 H 1.099394 0.000000 13 H 3.799609 4.876486 0.000000 14 C 1.483949 2.212034 3.509541 0.000000 15 H 2.141087 2.492532 4.165980 1.122040 0.000000 16 H 2.114449 2.603500 4.217065 1.124948 1.804214 17 C 2.514600 3.507738 2.212137 1.521022 2.174572 18 H 3.283627 4.165253 2.496534 2.175329 2.282314 19 H 3.251830 4.215013 2.598005 2.167348 2.900701 20 C 1.398561 2.166267 3.382701 2.488701 3.383783 21 H 2.166106 2.491410 4.305458 3.455756 4.293201 22 C 2.387738 3.380581 2.165994 2.880256 3.820950 23 H 3.397670 4.304669 2.488895 3.972777 4.918689 16 17 18 19 20 16 H 0.000000 17 C 2.168508 0.000000 18 H 2.898723 1.122038 0.000000 19 H 2.257999 1.124902 1.804058 0.000000 20 C 2.972698 2.880195 3.824006 3.453951 0.000000 21 H 3.790619 3.973016 4.921565 4.476157 1.099585 22 C 3.459010 2.488191 3.385346 2.968621 1.382843 23 H 4.480387 3.454299 4.294149 3.784184 2.169675 21 22 23 21 H 0.000000 22 C 2.169202 0.000000 23 H 2.529019 1.099718 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.185367 -0.009576 0.223203 2 6 0 1.488981 -1.144847 -0.235490 3 8 0 1.962831 -2.227024 0.073582 4 6 0 1.496232 1.133305 -0.225196 5 8 0 1.976833 2.210138 0.091941 6 6 0 0.310770 -0.707959 -1.025213 7 1 0 -0.068715 -1.325980 -1.841206 8 6 0 0.311311 0.709646 -1.015923 9 1 0 -0.059642 1.334993 -1.831594 10 6 0 -1.305301 1.356207 0.274374 11 6 0 -1.351950 -1.353428 0.294356 12 1 0 -1.198017 -2.437930 0.200413 13 1 0 -1.132325 2.438065 0.178688 14 6 0 -2.413004 -0.747665 -0.547857 15 1 0 -2.329975 -1.134808 -1.597714 16 1 0 -3.403917 -1.099808 -0.148365 17 6 0 -2.389955 0.773160 -0.556165 18 1 0 -2.301190 1.147290 -1.610260 19 1 0 -3.368182 1.157897 -0.155598 20 6 0 -0.932328 -0.689608 1.451609 21 1 0 -0.501781 -1.263877 2.284634 22 6 0 -0.909909 0.693023 1.442370 23 1 0 -0.465586 1.264841 2.270005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532450 0.8384931 0.6417308 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.9620422991 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499142238642E-01 A.U. after 15 cycles Convg = 0.3064D-08 -V/T = 0.9989 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 8 0.000117579 -0.000247476 -0.001237357 2 6 0.000384904 0.002799616 -0.001637684 3 8 -0.000002572 -0.000482433 0.000091482 4 6 0.001076352 -0.002377313 -0.002225070 5 8 -0.000194382 0.000521087 0.000303903 6 6 -0.003887858 -0.008814065 -0.001351527 7 1 -0.003206487 0.001763623 -0.002493382 8 6 -0.002620219 0.009360208 0.000199887 9 1 -0.002459275 -0.001629153 -0.001817469 10 6 0.005574499 0.001986374 -0.003698349 11 6 0.007291239 -0.002653910 -0.002842020 12 1 0.000255063 0.001258156 0.000866403 13 1 -0.000030179 -0.001498574 0.000628917 14 6 -0.000077286 0.000485661 0.003809514 15 1 -0.000775312 0.000304855 0.000736868 16 1 -0.000855713 0.000346559 0.000086880 17 6 -0.000766052 -0.000652483 0.003423863 18 1 -0.000865593 -0.000170218 0.000728084 19 1 -0.000763344 -0.000431322 0.000057937 20 6 -0.000380788 0.016079396 0.004602667 21 1 0.001392729 -0.000569124 -0.001030134 22 6 -0.000646586 -0.016031117 0.003750787 23 1 0.001439281 0.000651651 -0.000954200 ------------------------------------------------------------------- Cartesian Forces: Max 0.016079396 RMS 0.003724617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012407473 RMS 0.001711211 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 --- -0.07156 0.00706 0.00859 0.01022 0.01044 Eigenvalues --- 0.01243 0.01292 0.01988 0.02142 0.02219 Eigenvalues --- 0.02432 0.03268 0.03563 0.03601 0.03812 Eigenvalues --- 0.04099 0.04635 0.04957 0.05129 0.05291 Eigenvalues --- 0.06151 0.06849 0.07197 0.07329 0.08213 Eigenvalues --- 0.08633 0.08659 0.08793 0.09673 0.10814 Eigenvalues --- 0.11320 0.12978 0.13148 0.15037 0.15827 Eigenvalues --- 0.15866 0.20123 0.22070 0.24998 0.25000 Eigenvalues --- 0.26590 0.30123 0.31040 0.31040 0.31326 Eigenvalues --- 0.31326 0.31755 0.32171 0.33079 0.33457 Eigenvalues --- 0.33480 0.33694 0.33694 0.34159 0.34277 Eigenvalues --- 0.34285 0.37773 0.39758 0.43111 0.43176 Eigenvalues --- 0.47528 0.94882 0.94884 Eigenvectors required to have negative eigenvalues: R11 R9 R8 D20 D18 1 0.58835 0.57455 -0.15082 -0.13226 0.12966 R14 R17 D5 D12 D58 1 -0.12309 -0.12257 0.11410 -0.11306 -0.10915 RFO step: Lambda0=8.686320678D-05 Lambda=-2.77141227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02670353 RMS(Int)= 0.00028512 Iteration 2 RMS(Cart)= 0.00030044 RMS(Int)= 0.00012408 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66189 0.00061 0.00000 0.00238 0.00231 2.66420 R2 2.66052 0.00021 0.00000 0.00224 0.00218 2.66270 R3 2.30761 -0.00045 0.00000 -0.00058 -0.00058 2.30703 R4 2.80464 0.00222 0.00000 0.00923 0.00924 2.81389 R5 2.30757 -0.00061 0.00000 -0.00077 -0.00077 2.30680 R6 2.80850 0.00245 0.00000 0.00822 0.00825 2.81675 R7 2.06301 0.00026 0.00000 0.00249 0.00249 2.06550 R8 2.67894 -0.00483 0.00000 -0.00952 -0.00941 2.66954 R9 4.19269 -0.00811 0.00000 -0.06850 -0.06852 4.12417 R10 2.06489 0.00043 0.00000 0.00202 0.00202 2.06691 R11 4.09523 -0.00560 0.00000 -0.01979 -0.01975 4.07549 R12 2.07826 0.00153 0.00000 0.00628 0.00628 2.08454 R13 2.80687 0.00451 0.00000 0.01843 0.01844 2.82531 R14 2.64586 -0.00360 0.00000 -0.00088 -0.00083 2.64503 R15 2.07755 0.00135 0.00000 0.00605 0.00605 2.08360 R16 2.80426 0.00453 0.00000 0.01997 0.01992 2.82418 R17 2.64290 -0.00403 0.00000 -0.00062 -0.00066 2.64224 R18 2.12035 0.00074 0.00000 0.00297 0.00297 2.12332 R19 2.12584 0.00083 0.00000 0.00331 0.00331 2.12916 R20 2.87432 0.00258 0.00000 0.01005 0.01000 2.88432 R21 2.12034 0.00068 0.00000 0.00274 0.00274 2.12308 R22 2.12576 0.00079 0.00000 0.00320 0.00320 2.12896 R23 2.07791 0.00104 0.00000 0.00389 0.00389 2.08180 R24 2.61320 0.01241 0.00000 0.02800 0.02801 2.64121 R25 2.07817 0.00096 0.00000 0.00345 0.00345 2.08162 A1 1.88446 -0.00071 0.00000 0.00016 0.00009 1.88455 A2 2.02637 -0.00011 0.00000 0.00017 0.00014 2.02652 A3 1.90550 -0.00019 0.00000 -0.00191 -0.00190 1.90360 A4 2.35124 0.00030 0.00000 0.00185 0.00183 2.35307 A5 2.02694 0.00017 0.00000 0.00078 0.00075 2.02769 A6 1.90530 -0.00022 0.00000 -0.00121 -0.00116 1.90414 A7 2.35090 0.00005 0.00000 0.00047 0.00044 2.35134 A8 2.10253 0.00013 0.00000 0.00782 0.00695 2.10948 A9 1.86562 0.00054 0.00000 0.00179 0.00175 1.86737 A10 1.76484 -0.00160 0.00000 -0.01584 -0.01582 1.74901 A11 2.17868 0.00019 0.00000 0.01499 0.01477 2.19345 A12 1.59015 -0.00200 0.00000 -0.03905 -0.03892 1.55123 A13 1.86221 0.00208 0.00000 0.01238 0.01240 1.87461 A14 1.86382 0.00059 0.00000 0.00137 0.00127 1.86509 A15 2.09981 0.00006 0.00000 0.00755 0.00685 2.10666 A16 1.76494 -0.00139 0.00000 -0.01398 -0.01397 1.75097 A17 2.17398 0.00019 0.00000 0.01608 0.01577 2.18975 A18 1.87755 0.00135 0.00000 0.00270 0.00274 1.88029 A19 1.59126 -0.00145 0.00000 -0.03123 -0.03108 1.56018 A20 1.69548 0.00140 0.00000 0.00229 0.00228 1.69776 A21 1.66564 -0.00118 0.00000 -0.01277 -0.01266 1.65299 A22 1.71601 -0.00146 0.00000 -0.02105 -0.02090 1.69512 A23 2.04019 -0.00073 0.00000 -0.00453 -0.00470 2.03550 A24 2.08761 -0.00048 0.00000 0.00325 0.00307 2.09067 A25 2.07916 0.00174 0.00000 0.01433 0.01408 2.09324 A26 1.70241 0.00086 0.00000 -0.00714 -0.00713 1.69527 A27 1.65042 -0.00099 0.00000 -0.00795 -0.00786 1.64256 A28 1.70035 -0.00112 0.00000 -0.01433 -0.01426 1.68609 A29 2.04238 -0.00068 0.00000 -0.00491 -0.00507 2.03731 A30 2.09083 -0.00043 0.00000 0.00326 0.00310 2.09393 A31 2.08335 0.00160 0.00000 0.01306 0.01287 2.09621 A32 1.91482 0.00045 0.00000 0.00607 0.00610 1.92092 A33 1.87601 0.00007 0.00000 0.00169 0.00170 1.87771 A34 1.98277 -0.00016 0.00000 0.00037 0.00029 1.98307 A35 1.86445 -0.00034 0.00000 -0.00753 -0.00754 1.85691 A36 1.91639 -0.00033 0.00000 0.00012 0.00012 1.91651 A37 1.90528 0.00029 0.00000 -0.00129 -0.00126 1.90401 A38 1.98286 -0.00043 0.00000 -0.00099 -0.00100 1.98185 A39 1.91415 0.00068 0.00000 0.00837 0.00837 1.92252 A40 1.87723 0.00004 0.00000 0.00014 0.00015 1.87738 A41 1.91742 -0.00047 0.00000 -0.00223 -0.00224 1.91518 A42 1.90377 0.00057 0.00000 0.00167 0.00168 1.90545 A43 1.86427 -0.00038 0.00000 -0.00741 -0.00741 1.85686 A44 2.09031 0.00159 0.00000 0.00785 0.00780 2.09811 A45 2.06452 -0.00073 0.00000 0.00003 -0.00006 2.06446 A46 2.11869 -0.00091 0.00000 -0.01048 -0.01053 2.10817 A47 2.06529 -0.00103 0.00000 -0.00152 -0.00156 2.06372 A48 2.08935 0.00178 0.00000 0.00891 0.00874 2.09809 A49 2.11930 -0.00083 0.00000 -0.01086 -0.01098 2.10832 D1 -3.14047 -0.00020 0.00000 -0.00788 -0.00786 3.13486 D2 0.01158 -0.00033 0.00000 -0.01735 -0.01732 -0.00574 D3 -3.14149 0.00013 0.00000 0.01030 0.01031 -3.13118 D4 -0.00829 0.00028 0.00000 0.01500 0.01500 0.00671 D5 2.61780 0.00178 0.00000 0.05952 0.05961 2.67740 D6 -0.01051 0.00025 0.00000 0.01304 0.01303 0.00253 D7 -1.95567 -0.00157 0.00000 0.00526 0.00527 -1.95040 D8 -0.51058 0.00162 0.00000 0.04758 0.04764 -0.46294 D9 -3.13889 0.00008 0.00000 0.00110 0.00107 -3.13781 D10 1.19914 -0.00173 0.00000 -0.00667 -0.00669 1.19245 D11 0.00171 -0.00012 0.00000 -0.00683 -0.00683 -0.00512 D12 -2.60971 -0.00157 0.00000 -0.05285 -0.05285 -2.66257 D13 1.96313 0.00099 0.00000 -0.00910 -0.00906 1.95407 D14 3.13269 0.00007 0.00000 -0.00089 -0.00090 3.13179 D15 0.52127 -0.00138 0.00000 -0.04691 -0.04692 0.47435 D16 -1.18907 0.00118 0.00000 -0.00316 -0.00313 -1.19221 D17 0.00521 -0.00007 0.00000 -0.00368 -0.00367 0.00153 D18 2.58808 0.00142 0.00000 0.04123 0.04139 2.62947 D19 -1.87757 0.00067 0.00000 0.01040 0.01042 -1.86716 D20 -2.59467 -0.00167 0.00000 -0.04979 -0.04990 -2.64457 D21 -0.01179 -0.00018 0.00000 -0.00488 -0.00484 -0.01663 D22 1.80574 -0.00093 0.00000 -0.03572 -0.03581 1.76993 D23 1.88225 -0.00079 0.00000 -0.01560 -0.01562 1.86663 D24 -1.81807 0.00070 0.00000 0.02930 0.02944 -1.78862 D25 -0.00054 -0.00004 0.00000 -0.00153 -0.00153 -0.00206 D26 -1.16793 0.00018 0.00000 -0.00416 -0.00437 -1.17231 D27 3.05485 0.00093 0.00000 0.00353 0.00335 3.05820 D28 0.95291 -0.00032 0.00000 -0.00583 -0.00600 0.94692 D29 0.95045 -0.00040 0.00000 -0.00782 -0.00764 0.94281 D30 -1.10995 0.00035 0.00000 -0.00013 0.00009 -1.10987 D31 3.07130 -0.00091 0.00000 -0.00948 -0.00926 3.06203 D32 -3.11570 -0.00045 0.00000 -0.00387 -0.00390 -3.11961 D33 1.10708 0.00030 0.00000 0.00382 0.00382 1.11090 D34 -0.99486 -0.00096 0.00000 -0.00553 -0.00553 -1.00038 D35 1.16590 -0.00010 0.00000 0.00913 0.00924 1.17514 D36 -3.05735 -0.00083 0.00000 0.00244 0.00242 -3.05493 D37 -0.95362 0.00040 0.00000 0.01017 0.01035 -0.94327 D38 3.11686 0.00042 0.00000 0.00569 0.00571 3.12257 D39 -1.10639 -0.00031 0.00000 -0.00100 -0.00111 -1.10750 D40 0.99734 0.00092 0.00000 0.00673 0.00682 1.00416 D41 -0.94997 0.00038 0.00000 0.01094 0.01087 -0.93910 D42 1.10997 -0.00035 0.00000 0.00425 0.00405 1.11402 D43 -3.06949 0.00088 0.00000 0.01197 0.01198 -3.05751 D44 1.21039 -0.00156 0.00000 -0.00931 -0.00939 1.20099 D45 -0.94278 -0.00115 0.00000 -0.01204 -0.01212 -0.95489 D46 -2.96399 -0.00108 0.00000 -0.00773 -0.00780 -2.97179 D47 2.97064 -0.00074 0.00000 -0.01441 -0.01439 2.95625 D48 0.81748 -0.00034 0.00000 -0.01714 -0.01711 0.80036 D49 -1.20374 -0.00027 0.00000 -0.01283 -0.01280 -1.21653 D50 -0.58162 0.00046 0.00000 0.01961 0.01963 -0.56199 D51 -2.73479 0.00086 0.00000 0.01688 0.01691 -2.71788 D52 1.52719 0.00094 0.00000 0.02119 0.02122 1.54841 D53 -1.15611 0.00113 0.00000 0.00401 0.00416 -1.15194 D54 1.84186 0.00043 0.00000 -0.02370 -0.02371 1.81815 D55 -2.95660 0.00051 0.00000 0.01338 0.01352 -2.94308 D56 0.04137 -0.00018 0.00000 -0.01433 -0.01435 0.02701 D57 0.60693 -0.00068 0.00000 -0.01983 -0.01986 0.58708 D58 -2.67829 -0.00138 0.00000 -0.04754 -0.04773 -2.72602 D59 0.95975 0.00085 0.00000 0.00207 0.00215 0.96190 D60 2.98085 0.00073 0.00000 -0.00274 -0.00265 2.97820 D61 -1.19253 0.00104 0.00000 -0.00295 -0.00287 -1.19539 D62 -0.80065 0.00052 0.00000 0.01531 0.01527 -0.78538 D63 1.22045 0.00040 0.00000 0.01051 0.01047 1.23092 D64 -2.95293 0.00072 0.00000 0.01029 0.01025 -2.94267 D65 2.72539 -0.00073 0.00000 -0.01677 -0.01680 2.70859 D66 -1.53669 -0.00085 0.00000 -0.02158 -0.02160 -1.55829 D67 0.57312 -0.00054 0.00000 -0.02179 -0.02181 0.55130 D68 -1.85933 -0.00010 0.00000 0.03021 0.03017 -1.82916 D69 1.13547 -0.00061 0.00000 0.00958 0.00943 1.14490 D70 -0.05943 0.00011 0.00000 0.01378 0.01374 -0.04569 D71 2.93537 -0.00040 0.00000 -0.00686 -0.00700 2.92837 D72 2.68694 0.00135 0.00000 0.04504 0.04514 2.73208 D73 -0.60144 0.00084 0.00000 0.02440 0.02440 -0.57704 D74 0.00552 0.00000 0.00000 0.00008 0.00010 0.00563 D75 2.15690 0.00022 0.00000 0.00862 0.00862 2.16551 D76 -2.08831 -0.00018 0.00000 -0.00063 -0.00062 -2.08893 D77 -2.14589 -0.00024 0.00000 -0.00820 -0.00818 -2.15407 D78 0.00548 -0.00001 0.00000 0.00033 0.00034 0.00582 D79 2.04346 -0.00041 0.00000 -0.00891 -0.00890 2.03457 D80 2.09882 0.00019 0.00000 0.00156 0.00157 2.10039 D81 -2.03299 0.00042 0.00000 0.01009 0.01008 -2.02291 D82 0.00498 0.00002 0.00000 0.00085 0.00085 0.00583 D83 -0.00258 -0.00004 0.00000 -0.00225 -0.00226 -0.00484 D84 -2.99796 0.00045 0.00000 0.02424 0.02407 -2.97389 D85 2.98972 -0.00033 0.00000 -0.02161 -0.02151 2.96821 D86 -0.00566 0.00015 0.00000 0.00488 0.00482 -0.00083 Item Value Threshold Converged? Maximum Force 0.012407 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.145069 0.001800 NO RMS Displacement 0.026718 0.001200 NO Predicted change in Energy=-1.406671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.151125 -0.002786 -0.252565 2 6 0 1.468818 1.137502 0.218424 3 8 0 1.945921 2.216688 -0.094860 4 6 0 1.465447 -1.142672 0.212087 5 8 0 1.940147 -2.222298 -0.102860 6 6 0 0.287839 0.703392 1.014722 7 1 0 -0.120959 1.339673 1.803842 8 6 0 0.283742 -0.709253 1.010518 9 1 0 -0.116921 -1.345047 1.805223 10 6 0 -1.315514 -1.357632 -0.282985 11 6 0 -1.326900 1.364879 -0.296001 12 1 0 -1.155972 2.448729 -0.187520 13 1 0 -1.149915 -2.443017 -0.176546 14 6 0 -2.403671 0.766210 0.549971 15 1 0 -2.324722 1.150116 1.603006 16 1 0 -3.392241 1.131559 0.151597 17 6 0 -2.400505 -0.760096 0.554298 18 1 0 -2.326093 -1.136255 1.610323 19 1 0 -3.384629 -1.133297 0.152501 20 6 0 -0.885268 0.699480 -1.443696 21 1 0 -0.404893 1.261763 -2.260210 22 6 0 -0.881960 -0.698174 -1.438961 23 1 0 -0.399681 -1.263791 -2.251909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409834 0.000000 3 O 2.234513 1.220826 0.000000 4 C 1.409041 2.280185 3.407399 0.000000 5 O 2.234537 3.407878 4.438997 1.220707 0.000000 6 C 2.361470 1.489045 2.504091 2.332152 3.541013 7 H 3.345649 2.254288 2.940445 3.348492 4.535560 8 C 2.362540 2.332879 3.542010 1.490560 2.504515 9 H 3.343679 3.345975 4.533385 2.254534 2.939708 10 C 3.722112 3.772215 4.842325 2.832851 3.373340 11 C 3.737520 2.851732 3.387830 3.787237 4.855795 12 H 4.117165 2.962031 3.111939 4.464267 5.604607 13 H 4.105773 4.453525 5.594973 2.946532 3.098812 14 C 4.688452 3.904350 4.630187 4.327593 5.312827 15 H 4.980516 4.038338 4.717914 4.642942 5.698445 16 H 5.672654 4.861523 5.452909 5.364039 6.304560 17 C 4.684217 4.322656 5.307925 3.899879 4.627219 18 H 4.980019 4.637748 5.692098 4.041148 4.723907 19 H 5.664513 5.358808 6.300663 4.850451 5.440990 20 C 3.336414 2.914829 3.483807 3.414820 4.279906 21 H 3.487543 3.109640 3.335709 3.923230 4.721446 22 C 3.330272 3.412154 4.277843 2.904110 3.474537 23 H 3.477661 3.919189 4.718945 3.092677 3.318425 6 7 8 9 10 6 C 0.000000 7 H 1.093014 0.000000 8 C 1.412657 2.234109 0.000000 9 H 2.232671 2.684722 1.093764 0.000000 10 C 2.915922 3.613483 2.156656 2.407778 0.000000 11 C 2.182417 2.421625 2.933119 3.636329 2.722566 12 H 2.564406 2.503354 3.671638 4.409465 3.810899 13 H 3.658708 4.391973 2.543704 2.489984 1.103092 14 C 2.732063 2.666801 3.100207 3.355933 2.527569 15 H 2.714980 2.221000 3.257665 3.337830 3.296098 16 H 3.804117 3.670765 4.199904 4.426712 3.270739 17 C 3.095316 3.341664 2.723216 2.668658 1.495092 18 H 3.251412 3.321187 2.711703 2.227559 2.157520 19 H 4.195697 4.415207 3.791168 3.668002 2.126314 20 C 2.723971 3.397133 3.061745 3.914833 2.400847 21 H 3.393647 4.074703 3.880308 4.837988 3.405859 22 C 3.058330 3.904832 2.712735 3.395358 1.399690 23 H 3.874709 4.827507 3.379055 4.067785 2.173526 11 12 13 14 15 11 C 0.000000 12 H 1.102595 0.000000 13 H 3.813878 4.891762 0.000000 14 C 1.494492 2.220701 3.521202 0.000000 15 H 2.155922 2.501671 4.178227 1.123610 0.000000 16 H 2.126127 2.617411 4.232411 1.126701 1.801813 17 C 2.528073 3.520755 2.220435 1.526316 2.180468 18 H 3.299716 4.177743 2.506775 2.179390 2.286383 19 H 3.267459 4.232427 2.611050 2.174486 2.905399 20 C 1.398213 2.170514 3.398675 2.506932 3.399632 21 H 2.172291 2.503807 4.315334 3.483935 4.315397 22 C 2.400108 3.397674 2.170246 2.901013 3.840742 23 H 3.405175 4.314682 2.502110 3.998426 4.938937 16 17 18 19 20 16 H 0.000000 17 C 2.173492 0.000000 18 H 2.899575 1.123487 0.000000 19 H 2.264870 1.126596 1.801597 0.000000 20 C 3.002760 2.901428 3.843557 3.486219 0.000000 21 H 3.841616 3.998979 4.941915 4.520654 1.101643 22 C 3.489887 2.506570 3.402288 2.997571 1.397666 23 H 4.524374 3.483073 4.317889 3.835118 2.177943 21 22 23 21 H 0.000000 22 C 2.177934 0.000000 23 H 2.525572 1.101544 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.162235 -0.005894 0.212398 2 6 0 1.468658 -1.143453 -0.248623 3 8 0 1.946226 -2.224530 0.057347 4 6 0 1.474102 1.136715 -0.241818 5 8 0 1.957549 2.214444 0.066249 6 6 0 0.277662 -0.704641 -1.027229 7 1 0 -0.145232 -1.339166 -1.810311 8 6 0 0.279030 0.708008 -1.022705 9 1 0 -0.130947 1.345519 -1.811259 10 6 0 -1.298363 1.362182 0.294509 11 6 0 -1.319968 -1.360269 0.307191 12 1 0 -1.154814 -2.444738 0.195987 13 1 0 -1.130213 2.446952 0.185823 14 6 0 -2.406876 -0.757286 -0.522598 15 1 0 -2.345031 -1.141237 -1.576759 16 1 0 -3.390816 -1.118951 -0.109664 17 6 0 -2.397938 0.768998 -0.526691 18 1 0 -2.337766 1.145124 -1.583635 19 1 0 -3.374556 1.145861 -0.110265 20 6 0 -0.858812 -0.696838 1.448329 21 1 0 -0.368528 -1.261149 2.257521 22 6 0 -0.850229 0.700794 1.443802 23 1 0 -0.353780 1.264368 2.249607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2529604 0.8537828 0.6490221 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0297347263 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512125355680E-01 A.U. after 14 cycles Convg = 0.9703D-08 -V/T = 0.9989 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 8 -0.000944895 -0.000029389 0.000720988 2 6 -0.001085060 -0.000238581 -0.000437043 3 8 -0.000092607 -0.000374680 0.000468333 4 6 -0.000738882 0.000308647 -0.000103635 5 8 -0.000092305 0.000208707 0.000285804 6 6 0.000103372 -0.003721563 -0.000975690 7 1 -0.000025322 0.000345090 -0.000989481 8 6 0.000834482 0.004193038 -0.000376027 9 1 -0.000016485 -0.000324237 -0.001025948 10 6 0.000957951 0.005212183 -0.001667570 11 6 0.002017877 -0.005919211 -0.000474162 12 1 -0.001161712 -0.000623634 -0.000360748 13 1 -0.001056514 0.000749148 -0.000246838 14 6 0.002226155 -0.000377373 -0.002307777 15 1 0.000058987 -0.000169089 -0.000942554 16 1 0.000736253 -0.000281999 -0.000034387 17 6 0.002388033 0.000585210 -0.002220426 18 1 0.000174874 0.000033298 -0.000951200 19 1 0.000701654 0.000411056 -0.000045249 20 6 -0.002249480 0.001472576 0.005376770 21 1 -0.000287361 -0.001125948 0.000313761 22 6 -0.002110393 -0.001409398 0.005715195 23 1 -0.000338622 0.001076150 0.000277884 ------------------------------------------------------------------- Cartesian Forces: Max 0.005919211 RMS 0.001768774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007235659 RMS 0.001166507 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 --- -0.07543 0.00703 0.00829 0.00869 0.01035 Eigenvalues --- 0.01187 0.01246 0.01859 0.02143 0.02207 Eigenvalues --- 0.02432 0.03178 0.03294 0.03555 0.03781 Eigenvalues --- 0.04060 0.04726 0.04925 0.05122 0.05319 Eigenvalues --- 0.06044 0.06987 0.07306 0.07443 0.08240 Eigenvalues --- 0.08649 0.08680 0.08795 0.09792 0.10892 Eigenvalues --- 0.11428 0.13025 0.13152 0.14942 0.15761 Eigenvalues --- 0.15790 0.20150 0.22094 0.25001 0.25002 Eigenvalues --- 0.26772 0.30145 0.31040 0.31054 0.31326 Eigenvalues --- 0.31345 0.31759 0.32216 0.33259 0.33457 Eigenvalues --- 0.33551 0.33694 0.33746 0.34181 0.34277 Eigenvalues --- 0.34287 0.37843 0.40185 0.43177 0.43780 Eigenvalues --- 0.47320 0.94882 0.94883 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 D20 1 0.57501 0.53847 -0.16470 -0.15001 -0.14816 R17 D18 D5 D12 D8 1 -0.14809 0.14443 0.13346 -0.13156 0.12252 RFO step: Lambda0=2.519319600D-05 Lambda=-9.60669938D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01616119 RMS(Int)= 0.00013406 Iteration 2 RMS(Cart)= 0.00016482 RMS(Int)= 0.00005174 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66420 -0.00101 0.00000 -0.00314 -0.00317 2.66103 R2 2.66270 -0.00108 0.00000 -0.00208 -0.00209 2.66061 R3 2.30703 -0.00049 0.00000 -0.00074 -0.00074 2.30629 R4 2.81389 -0.00141 0.00000 -0.00336 -0.00337 2.81052 R5 2.30680 -0.00029 0.00000 -0.00041 -0.00041 2.30639 R6 2.81675 -0.00126 0.00000 -0.00586 -0.00583 2.81092 R7 2.06550 -0.00050 0.00000 0.00005 0.00005 2.06554 R8 2.66954 -0.00408 0.00000 -0.00254 -0.00255 2.66698 R9 4.12417 -0.00216 0.00000 -0.08020 -0.08016 4.04401 R10 2.06691 -0.00055 0.00000 -0.00180 -0.00180 2.06511 R11 4.07549 -0.00128 0.00000 -0.01118 -0.01125 4.06424 R12 2.08454 -0.00092 0.00000 -0.00287 -0.00287 2.08168 R13 2.82531 -0.00499 0.00000 -0.01845 -0.01848 2.80683 R14 2.64503 -0.00724 0.00000 -0.01600 -0.01599 2.62904 R15 2.08360 -0.00083 0.00000 -0.00187 -0.00187 2.08173 R16 2.82418 -0.00503 0.00000 -0.01692 -0.01687 2.80731 R17 2.64224 -0.00700 0.00000 -0.01256 -0.01255 2.62969 R18 2.12332 -0.00094 0.00000 -0.00401 -0.00401 2.11931 R19 2.12916 -0.00073 0.00000 -0.00311 -0.00311 2.12604 R20 2.88432 -0.00320 0.00000 -0.01527 -0.01525 2.86907 R21 2.12308 -0.00089 0.00000 -0.00382 -0.00382 2.11926 R22 2.12896 -0.00073 0.00000 -0.00308 -0.00308 2.12588 R23 2.08180 -0.00093 0.00000 -0.00360 -0.00360 2.07820 R24 2.64121 -0.00289 0.00000 -0.01398 -0.01396 2.62725 R25 2.08162 -0.00091 0.00000 -0.00372 -0.00372 2.07790 A1 1.88455 -0.00050 0.00000 0.00066 0.00057 1.88513 A2 2.02652 0.00022 0.00000 0.00144 0.00142 2.02794 A3 1.90360 -0.00014 0.00000 -0.00085 -0.00094 1.90265 A4 2.35307 -0.00007 0.00000 -0.00060 -0.00062 2.35245 A5 2.02769 0.00025 0.00000 0.00088 0.00084 2.02854 A6 1.90414 -0.00024 0.00000 -0.00072 -0.00076 1.90338 A7 2.35134 -0.00001 0.00000 -0.00023 -0.00027 2.35107 A8 2.10948 -0.00043 0.00000 -0.00163 -0.00176 2.10772 A9 1.86737 0.00040 0.00000 -0.00017 -0.00019 1.86718 A10 1.74901 -0.00017 0.00000 -0.00714 -0.00713 1.74188 A11 2.19345 0.00024 0.00000 0.00983 0.00983 2.20328 A12 1.55123 -0.00006 0.00000 -0.01314 -0.01317 1.53806 A13 1.87461 -0.00026 0.00000 0.00462 0.00462 1.87923 A14 1.86509 0.00048 0.00000 0.00093 0.00088 1.86597 A15 2.10666 -0.00047 0.00000 -0.00087 -0.00108 2.10558 A16 1.75097 -0.00013 0.00000 -0.00596 -0.00598 1.74499 A17 2.18975 0.00022 0.00000 0.01347 0.01335 2.20310 A18 1.88029 -0.00045 0.00000 -0.00589 -0.00592 1.87436 A19 1.56018 0.00004 0.00000 -0.01382 -0.01371 1.54647 A20 1.69776 0.00011 0.00000 0.01109 0.01114 1.70889 A21 1.65299 0.00069 0.00000 0.00496 0.00494 1.65793 A22 1.69512 -0.00031 0.00000 -0.00715 -0.00714 1.68798 A23 2.03550 -0.00022 0.00000 -0.00716 -0.00718 2.02832 A24 2.09067 0.00036 0.00000 0.00421 0.00421 2.09488 A25 2.09324 -0.00032 0.00000 -0.00036 -0.00037 2.09286 A26 1.69527 -0.00001 0.00000 0.00807 0.00809 1.70336 A27 1.64256 0.00083 0.00000 0.01474 0.01479 1.65735 A28 1.68609 -0.00023 0.00000 0.00495 0.00498 1.69107 A29 2.03731 -0.00025 0.00000 -0.00848 -0.00865 2.02865 A30 2.09393 0.00036 0.00000 0.00128 0.00114 2.09507 A31 2.09621 -0.00032 0.00000 -0.00262 -0.00276 2.09345 A32 1.92092 -0.00010 0.00000 0.00001 -0.00001 1.92091 A33 1.87771 -0.00002 0.00000 -0.00017 -0.00018 1.87753 A34 1.98307 -0.00020 0.00000 -0.00213 -0.00207 1.98100 A35 1.85691 0.00006 0.00000 -0.00049 -0.00048 1.85643 A36 1.91651 0.00031 0.00000 0.00303 0.00300 1.91951 A37 1.90401 -0.00005 0.00000 -0.00025 -0.00025 1.90376 A38 1.98185 -0.00007 0.00000 -0.00018 -0.00022 1.98164 A39 1.92252 -0.00018 0.00000 -0.00040 -0.00039 1.92213 A40 1.87738 -0.00006 0.00000 -0.00195 -0.00195 1.87543 A41 1.91518 0.00032 0.00000 0.00390 0.00389 1.91907 A42 1.90545 -0.00012 0.00000 -0.00157 -0.00154 1.90391 A43 1.85686 0.00011 0.00000 0.00006 0.00006 1.85692 A44 2.09811 0.00060 0.00000 0.00682 0.00672 2.10483 A45 2.06446 0.00036 0.00000 -0.00141 -0.00138 2.06308 A46 2.10817 -0.00092 0.00000 -0.00807 -0.00813 2.10004 A47 2.06372 0.00038 0.00000 -0.00199 -0.00199 2.06173 A48 2.09809 0.00056 0.00000 0.00724 0.00715 2.10524 A49 2.10832 -0.00090 0.00000 -0.00834 -0.00842 2.09990 D1 3.13486 0.00013 0.00000 -0.03812 -0.03814 3.09672 D2 -0.00574 0.00022 0.00000 -0.02361 -0.02362 -0.02936 D3 -3.13118 -0.00023 0.00000 0.03486 0.03489 -3.09629 D4 0.00671 -0.00021 0.00000 0.02038 0.02039 0.02710 D5 2.67740 0.00035 0.00000 0.03613 0.03611 2.71351 D6 0.00253 -0.00015 0.00000 0.01787 0.01788 0.02041 D7 -1.95040 0.00008 0.00000 0.01574 0.01576 -1.93464 D8 -0.46294 0.00048 0.00000 0.05449 0.05447 -0.40847 D9 -3.13781 -0.00003 0.00000 0.03624 0.03624 -3.10157 D10 1.19245 0.00020 0.00000 0.03411 0.03412 1.22656 D11 -0.00512 0.00012 0.00000 -0.00916 -0.00915 -0.01428 D12 -2.66257 -0.00041 0.00000 -0.03798 -0.03789 -2.70045 D13 1.95407 -0.00027 0.00000 -0.01771 -0.01774 1.93633 D14 3.13179 0.00014 0.00000 -0.02745 -0.02745 3.10434 D15 0.47435 -0.00039 0.00000 -0.05626 -0.05618 0.41816 D16 -1.19221 -0.00024 0.00000 -0.03599 -0.03603 -1.22824 D17 0.00153 0.00002 0.00000 -0.00515 -0.00516 -0.00363 D18 2.62947 0.00034 0.00000 0.02006 0.02020 2.64966 D19 -1.86716 0.00014 0.00000 0.00363 0.00365 -1.86350 D20 -2.64457 -0.00029 0.00000 -0.02039 -0.02046 -2.66503 D21 -0.01663 0.00003 0.00000 0.00482 0.00490 -0.01174 D22 1.76993 -0.00017 0.00000 -0.01161 -0.01165 1.75828 D23 1.86663 -0.00011 0.00000 -0.01135 -0.01137 1.85526 D24 -1.78862 0.00021 0.00000 0.01386 0.01399 -1.77463 D25 -0.00206 0.00001 0.00000 -0.00257 -0.00255 -0.00462 D26 -1.17231 0.00015 0.00000 -0.00616 -0.00615 -1.17846 D27 3.05820 0.00025 0.00000 -0.00134 -0.00135 3.05685 D28 0.94692 0.00046 0.00000 -0.00205 -0.00210 0.94482 D29 0.94281 -0.00031 0.00000 -0.01105 -0.01099 0.93182 D30 -1.10987 -0.00021 0.00000 -0.00622 -0.00619 -1.11605 D31 3.06203 0.00000 0.00000 -0.00694 -0.00693 3.05510 D32 -3.11961 -0.00014 0.00000 -0.00453 -0.00448 -3.12409 D33 1.11090 -0.00004 0.00000 0.00029 0.00032 1.11122 D34 -1.00038 0.00018 0.00000 -0.00042 -0.00043 -1.00081 D35 1.17514 -0.00016 0.00000 0.01326 0.01324 1.18837 D36 -3.05493 -0.00024 0.00000 0.00866 0.00869 -3.04624 D37 -0.94327 -0.00048 0.00000 0.00803 0.00804 -0.93523 D38 3.12257 0.00018 0.00000 0.00990 0.00986 3.13243 D39 -1.10750 0.00009 0.00000 0.00530 0.00532 -1.10218 D40 1.00416 -0.00015 0.00000 0.00468 0.00467 1.00882 D41 -0.93910 0.00033 0.00000 0.01758 0.01758 -0.92152 D42 1.11402 0.00025 0.00000 0.01298 0.01304 1.12706 D43 -3.05751 0.00000 0.00000 0.01236 0.01238 -3.04512 D44 1.20099 -0.00001 0.00000 -0.01064 -0.01066 1.19033 D45 -0.95489 -0.00024 0.00000 -0.01532 -0.01532 -0.97021 D46 -2.97179 -0.00024 0.00000 -0.01409 -0.01409 -2.98588 D47 2.95625 0.00043 0.00000 0.00326 0.00321 2.95946 D48 0.80036 0.00020 0.00000 -0.00142 -0.00145 0.79892 D49 -1.21653 0.00020 0.00000 -0.00019 -0.00022 -1.21676 D50 -0.56199 0.00000 0.00000 -0.00520 -0.00521 -0.56721 D51 -2.71788 -0.00023 0.00000 -0.00987 -0.00987 -2.72774 D52 1.54841 -0.00023 0.00000 -0.00864 -0.00864 1.53977 D53 -1.15194 -0.00040 0.00000 0.00467 0.00470 -1.14724 D54 1.81815 -0.00022 0.00000 -0.01631 -0.01632 1.80183 D55 -2.94308 -0.00042 0.00000 -0.00511 -0.00512 -2.94820 D56 0.02701 -0.00024 0.00000 -0.02610 -0.02615 0.00086 D57 0.58708 0.00015 0.00000 0.00610 0.00611 0.59319 D58 -2.72602 0.00033 0.00000 -0.01489 -0.01491 -2.74093 D59 0.96190 0.00007 0.00000 -0.00036 -0.00041 0.96149 D60 2.97820 0.00008 0.00000 -0.00103 -0.00108 2.97712 D61 -1.19539 -0.00012 0.00000 -0.00280 -0.00283 -1.19822 D62 -0.78538 -0.00032 0.00000 -0.01584 -0.01576 -0.80115 D63 1.23092 -0.00031 0.00000 -0.01651 -0.01644 1.21448 D64 -2.94267 -0.00051 0.00000 -0.01828 -0.01819 -2.96086 D65 2.70859 0.00025 0.00000 0.01383 0.01382 2.72241 D66 -1.55829 0.00026 0.00000 0.01316 0.01314 -1.54515 D67 0.55130 0.00006 0.00000 0.01140 0.01140 0.56270 D68 -1.82916 0.00037 0.00000 0.02739 0.02744 -1.80171 D69 1.14490 0.00052 0.00000 0.00886 0.00889 1.15379 D70 -0.04569 0.00031 0.00000 0.04027 0.04036 -0.00533 D71 2.92837 0.00046 0.00000 0.02174 0.02181 2.95018 D72 2.73208 -0.00040 0.00000 0.00763 0.00765 2.73973 D73 -0.57704 -0.00025 0.00000 -0.01090 -0.01091 -0.58795 D74 0.00563 -0.00004 0.00000 -0.00386 -0.00387 0.00175 D75 2.16551 -0.00008 0.00000 -0.00154 -0.00156 2.16395 D76 -2.08893 0.00016 0.00000 -0.00016 -0.00017 -2.08910 D77 -2.15407 -0.00001 0.00000 -0.00465 -0.00466 -2.15872 D78 0.00582 -0.00005 0.00000 -0.00233 -0.00234 0.00348 D79 2.03457 0.00019 0.00000 -0.00095 -0.00095 2.03361 D80 2.10039 -0.00023 0.00000 -0.00563 -0.00563 2.09476 D81 -2.02291 -0.00027 0.00000 -0.00331 -0.00331 -2.02622 D82 0.00583 -0.00003 0.00000 -0.00193 -0.00193 0.00391 D83 -0.00484 0.00003 0.00000 0.00200 0.00204 -0.00281 D84 -2.97389 -0.00030 0.00000 0.02151 0.02140 -2.95249 D85 2.96821 0.00034 0.00000 -0.01515 -0.01498 2.95323 D86 -0.00083 0.00000 0.00000 0.00437 0.00438 0.00355 Item Value Threshold Converged? Maximum Force 0.007236 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.071011 0.001800 NO RMS Displacement 0.016170 0.001200 NO Predicted change in Energy=-4.860318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.118935 0.004711 -0.290142 2 6 0 1.449414 1.142379 0.200118 3 8 0 1.935430 2.222292 -0.094903 4 6 0 1.453134 -1.136021 0.197421 5 8 0 1.942328 -2.214081 -0.099340 6 6 0 0.278488 0.705585 1.006403 7 1 0 -0.136776 1.351308 1.784432 8 6 0 0.282240 -0.705717 1.007620 9 1 0 -0.120393 -1.351972 1.791507 10 6 0 -1.317387 -1.353979 -0.275528 11 6 0 -1.308254 1.349889 -0.276841 12 1 0 -1.149332 2.434859 -0.171421 13 1 0 -1.166683 -2.439976 -0.168910 14 6 0 -2.391146 0.761205 0.552432 15 1 0 -2.321295 1.143779 1.604332 16 1 0 -3.371583 1.132734 0.144444 17 6 0 -2.396816 -0.757029 0.551896 18 1 0 -2.333478 -1.140367 1.603907 19 1 0 -3.378275 -1.121071 0.139870 20 6 0 -0.874408 0.690416 -1.422855 21 1 0 -0.375948 1.243551 -2.232176 22 6 0 -0.880654 -0.699850 -1.423087 23 1 0 -0.384345 -1.256969 -2.230777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408156 0.000000 3 O 2.233709 1.220435 0.000000 4 C 1.407934 2.278405 3.405338 0.000000 5 O 2.233972 3.405652 4.436381 1.220488 0.000000 6 C 2.357859 1.487263 2.501745 2.329326 3.537722 7 H 3.347449 2.251599 2.929940 3.351600 4.536879 8 C 2.358462 2.330196 3.538620 1.487474 2.501283 9 H 3.344913 3.349418 4.534348 2.250274 2.928029 10 C 3.695208 3.756758 4.837681 2.819038 3.375880 11 C 3.681754 2.806294 3.363878 3.745657 4.826974 12 H 4.074467 2.926094 3.093023 4.433966 5.583565 13 H 4.097130 4.451226 5.600475 2.949226 3.117983 14 C 4.650059 3.875476 4.612274 4.301627 5.296804 15 H 4.960055 4.023687 4.708534 4.628520 5.688251 16 H 5.622019 4.821328 5.422989 5.331787 6.284764 17 C 4.656316 4.304065 5.297457 3.884765 4.623341 18 H 4.972183 4.635927 5.693592 4.039387 4.726143 19 H 5.627754 5.332299 6.282408 4.831775 5.436977 20 C 3.273123 2.870272 3.464865 3.373221 4.256971 21 H 3.395683 3.042735 3.296716 3.861456 4.677458 22 C 3.282911 3.384940 4.270048 2.874519 3.466184 23 H 3.409445 3.876699 4.695590 3.047475 3.297347 6 7 8 9 10 6 C 0.000000 7 H 1.093038 0.000000 8 C 1.411307 2.238384 0.000000 9 H 2.238087 2.703339 1.092812 0.000000 10 C 2.903786 3.599424 2.150703 2.388605 0.000000 11 C 2.139999 2.370909 2.899143 3.604044 2.703884 12 H 2.533047 2.454529 3.647294 4.387697 3.793992 13 H 3.655740 4.387492 2.547794 2.474208 1.101576 14 C 2.708529 2.635949 3.083188 3.340231 2.512465 15 H 2.703406 2.201732 3.248860 3.332833 3.283367 16 H 3.774712 3.633361 4.180358 4.410988 3.252666 17 C 3.082704 3.327462 2.718024 2.659453 1.485310 18 H 3.253754 3.326639 2.717803 2.231079 2.147172 19 H 4.178453 4.395970 3.784822 3.659920 2.115198 20 C 2.688995 3.356720 3.032199 3.882268 2.385821 21 H 3.347550 4.025165 3.837856 4.795005 3.385549 22 C 3.036656 3.879276 2.694568 3.367027 1.391227 23 H 3.843214 4.794403 3.351929 4.032054 2.168634 11 12 13 14 15 11 C 0.000000 12 H 1.101603 0.000000 13 H 3.794044 4.874867 0.000000 14 C 1.485563 2.206169 3.502457 0.000000 15 H 2.146519 2.488711 4.161829 1.121488 0.000000 16 H 2.117065 2.594938 4.209992 1.125053 1.798471 17 C 2.512145 3.502506 2.205698 1.518244 2.174027 18 H 3.284763 4.163679 2.488629 2.173684 2.284178 19 H 3.250274 4.208293 2.593453 2.165085 2.896792 20 C 1.391573 2.164429 3.384843 2.491438 3.385688 21 H 2.168834 2.502808 4.295428 3.470983 4.302688 22 C 2.387081 3.386038 2.163981 2.884258 3.826184 23 H 3.386323 4.296015 2.502569 3.980769 4.921730 16 17 18 19 20 16 H 0.000000 17 C 2.165038 0.000000 18 H 2.893904 1.121466 0.000000 19 H 2.253819 1.124969 1.798716 0.000000 20 C 2.981268 2.883134 3.826478 3.463083 0.000000 21 H 3.825499 3.979609 4.922451 4.498001 1.099737 22 C 3.467023 2.490497 3.386362 2.976302 1.390280 23 H 4.502882 3.470338 4.303198 3.821263 2.164534 21 22 23 21 H 0.000000 22 C 2.164754 0.000000 23 H 2.500534 1.099575 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.135379 0.002232 0.231951 2 6 0 1.457842 -1.138245 -0.240449 3 8 0 1.953270 -2.216244 0.045782 4 6 0 1.455670 1.140158 -0.242808 5 8 0 1.948676 2.220131 0.040380 6 6 0 0.267723 -0.706260 -1.020805 7 1 0 -0.163462 -1.354787 -1.787763 8 6 0 0.267758 0.705040 -1.025187 9 1 0 -0.154308 1.348503 -1.801108 10 6 0 -1.303924 1.352075 0.292646 11 6 0 -1.287698 -1.351752 0.299650 12 1 0 -1.128383 -2.436544 0.193005 13 1 0 -1.158524 2.438213 0.180253 14 6 0 -2.390727 -0.767704 -0.506025 15 1 0 -2.343847 -1.152454 -1.558406 16 1 0 -3.360646 -1.140829 -0.075003 17 6 0 -2.400350 0.750507 -0.508674 18 1 0 -2.361986 1.131648 -1.562688 19 1 0 -3.373121 1.112956 -0.075195 20 6 0 -0.829593 -0.688602 1.434043 21 1 0 -0.311389 -1.238642 2.233006 22 6 0 -0.839465 0.701640 1.431384 23 1 0 -0.326350 1.261838 2.226342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630276 0.8649759 0.6548775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5494865064 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512335444997E-01 A.U. after 14 cycles Convg = 0.9281D-08 -V/T = 0.9989 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 8 0.001435923 0.000090122 -0.000623438 2 6 0.001244476 0.000405220 0.000673772 3 8 -0.000118129 0.000695702 -0.000624396 4 6 0.001072062 -0.000829603 0.001189510 5 8 -0.000079787 -0.000579622 -0.000783900 6 6 -0.002748761 0.000641621 -0.000467877 7 1 0.001644094 -0.000370205 0.001453290 8 6 -0.002648571 -0.000580446 -0.000958017 9 1 0.000752953 0.000263465 0.000794065 10 6 0.002587195 -0.004178431 0.003222344 11 6 0.002513284 0.003991579 0.002866886 12 1 -0.000280134 0.001179824 -0.000574178 13 1 0.000009538 -0.001018362 -0.000289631 14 6 -0.003665476 0.001758548 0.001689600 15 1 -0.000226676 0.000388278 0.000987858 16 1 -0.000956195 0.000421351 -0.000294637 17 6 -0.003355228 -0.001702361 0.001978049 18 1 -0.000032504 -0.000433189 0.000926257 19 1 -0.001120840 -0.000416495 -0.000238702 20 6 0.001921935 0.003432784 -0.004536656 21 1 -0.000298800 0.000712259 -0.001182334 22 6 0.002736873 -0.003099126 -0.003879306 23 1 -0.000387230 -0.000772914 -0.001328558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004536656 RMS 0.001766741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006009931 RMS 0.001198675 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 --- -0.07755 -0.00031 0.00714 0.00880 0.01036 Eigenvalues --- 0.01162 0.01238 0.01968 0.02145 0.02211 Eigenvalues --- 0.02449 0.03152 0.03210 0.03556 0.03780 Eigenvalues --- 0.04090 0.04903 0.04981 0.05124 0.05363 Eigenvalues --- 0.06321 0.07033 0.07291 0.07417 0.08245 Eigenvalues --- 0.08640 0.08682 0.08804 0.09837 0.10822 Eigenvalues --- 0.11441 0.12998 0.13078 0.14858 0.15710 Eigenvalues --- 0.15739 0.20140 0.22081 0.24995 0.24998 Eigenvalues --- 0.26887 0.30113 0.31040 0.31068 0.31326 Eigenvalues --- 0.31359 0.31756 0.32213 0.33317 0.33457 Eigenvalues --- 0.33580 0.33694 0.33809 0.34189 0.34277 Eigenvalues --- 0.34291 0.37787 0.40527 0.43175 0.46344 Eigenvalues --- 0.47256 0.94883 0.94894 Eigenvectors required to have negative eigenvalues: R9 R11 R8 R17 R14 1 0.58817 0.56653 -0.16484 -0.15175 -0.15108 D20 D18 D73 D57 D67 1 -0.12597 0.12236 0.10901 -0.10608 -0.10564 RFO step: Lambda0=8.458919400D-05 Lambda=-6.23820275D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04373629 RMS(Int)= 0.00416452 Iteration 2 RMS(Cart)= 0.00397275 RMS(Int)= 0.00066397 Iteration 3 RMS(Cart)= 0.00003779 RMS(Int)= 0.00066294 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66103 0.00124 0.00000 0.00389 0.00358 2.66461 R2 2.66061 0.00140 0.00000 0.00982 0.00976 2.67037 R3 2.30629 0.00072 0.00000 0.00193 0.00193 2.30822 R4 2.81052 0.00154 0.00000 0.01907 0.01885 2.82936 R5 2.30639 0.00067 0.00000 0.00215 0.00215 2.30854 R6 2.81092 0.00145 0.00000 0.00405 0.00440 2.81532 R7 2.06554 0.00019 0.00000 0.00236 0.00236 2.06790 R8 2.66698 0.00202 0.00000 -0.01542 -0.01562 2.65137 R9 4.04401 0.00147 0.00000 -0.07458 -0.07493 3.96909 R10 2.06511 0.00014 0.00000 -0.00556 -0.00556 2.05956 R11 4.06424 0.00026 0.00000 0.17982 0.17990 4.24414 R12 2.08168 0.00098 0.00000 0.00540 0.00540 2.08708 R13 2.80683 0.00551 0.00000 0.03304 0.03284 2.83967 R14 2.62904 0.00601 0.00000 0.01406 0.01408 2.64312 R15 2.08173 0.00107 0.00000 0.00944 0.00944 2.09117 R16 2.80731 0.00562 0.00000 0.04101 0.04145 2.84876 R17 2.62969 0.00590 0.00000 0.02468 0.02476 2.65446 R18 2.11931 0.00104 0.00000 0.00811 0.00811 2.12741 R19 2.12604 0.00108 0.00000 0.00973 0.00973 2.13577 R20 2.86907 0.00444 0.00000 0.03453 0.03487 2.90393 R21 2.11926 0.00102 0.00000 0.00794 0.00794 2.12721 R22 2.12588 0.00120 0.00000 0.01148 0.01148 2.13736 R23 2.07820 0.00109 0.00000 0.00891 0.00891 2.08711 R24 2.62725 0.00577 0.00000 0.05325 0.05335 2.68060 R25 2.07790 0.00119 0.00000 0.00915 0.00915 2.08705 A1 1.88513 0.00010 0.00000 -0.00547 -0.00782 1.87730 A2 2.02794 0.00006 0.00000 0.00302 0.00246 2.03039 A3 1.90265 0.00006 0.00000 -0.00128 -0.00453 1.89812 A4 2.35245 -0.00012 0.00000 -0.00333 -0.00392 2.34853 A5 2.02854 -0.00013 0.00000 -0.00144 -0.00195 2.02658 A6 1.90338 0.00006 0.00000 -0.00148 -0.00334 1.90003 A7 2.35107 0.00007 0.00000 0.00141 0.00091 2.35199 A8 2.10772 0.00004 0.00000 -0.01264 -0.01253 2.09519 A9 1.86718 -0.00011 0.00000 -0.00251 -0.00283 1.86435 A10 1.74188 -0.00012 0.00000 -0.02286 -0.02234 1.71954 A11 2.20328 -0.00034 0.00000 0.01918 0.01945 2.22274 A12 1.53806 0.00037 0.00000 -0.00933 -0.00977 1.52829 A13 1.87923 0.00058 0.00000 0.02170 0.02101 1.90024 A14 1.86597 -0.00011 0.00000 0.00663 0.00531 1.87128 A15 2.10558 0.00007 0.00000 0.00018 -0.00263 2.10295 A16 1.74499 -0.00021 0.00000 -0.02708 -0.02688 1.71810 A17 2.20310 -0.00029 0.00000 0.04213 0.04042 2.24352 A18 1.87436 0.00104 0.00000 -0.01297 -0.01276 1.86160 A19 1.54647 -0.00013 0.00000 -0.05748 -0.05648 1.48999 A20 1.70889 0.00058 0.00000 0.02192 0.02187 1.73076 A21 1.65793 -0.00015 0.00000 -0.00492 -0.00495 1.65298 A22 1.68798 -0.00010 0.00000 -0.03650 -0.03600 1.65198 A23 2.02832 -0.00005 0.00000 -0.01381 -0.01354 2.01477 A24 2.09488 -0.00040 0.00000 0.01328 0.01341 2.10829 A25 2.09286 0.00033 0.00000 0.00841 0.00773 2.10059 A26 1.70336 0.00087 0.00000 0.04671 0.04738 1.75075 A27 1.65735 -0.00026 0.00000 0.04303 0.04320 1.70055 A28 1.69107 -0.00012 0.00000 0.01979 0.01993 1.71100 A29 2.02865 -0.00005 0.00000 -0.02219 -0.02493 2.00372 A30 2.09507 -0.00051 0.00000 -0.00986 -0.01226 2.08281 A31 2.09345 0.00038 0.00000 -0.00988 -0.01154 2.08191 A32 1.92091 0.00013 0.00000 0.00934 0.00930 1.93021 A33 1.87753 0.00001 0.00000 -0.00362 -0.00390 1.87363 A34 1.98100 -0.00004 0.00000 -0.00643 -0.00591 1.97509 A35 1.85643 -0.00011 0.00000 -0.00635 -0.00625 1.85017 A36 1.91951 -0.00034 0.00000 0.00503 0.00473 1.92425 A37 1.90376 0.00036 0.00000 0.00168 0.00165 1.90541 A38 1.98164 -0.00001 0.00000 0.00119 0.00096 1.98260 A39 1.92213 0.00001 0.00000 0.00375 0.00360 1.92572 A40 1.87543 0.00006 0.00000 -0.00702 -0.00687 1.86856 A41 1.91907 -0.00023 0.00000 0.01341 0.01360 1.93267 A42 1.90391 0.00027 0.00000 -0.00725 -0.00737 1.89654 A43 1.85692 -0.00009 0.00000 -0.00523 -0.00521 1.85170 A44 2.10483 0.00030 0.00000 0.01021 0.00961 2.11444 A45 2.06308 -0.00064 0.00000 -0.00555 -0.00535 2.05773 A46 2.10004 0.00034 0.00000 -0.01151 -0.01189 2.08815 A47 2.06173 -0.00049 0.00000 -0.00347 -0.00311 2.05862 A48 2.10524 0.00024 0.00000 0.01333 0.01314 2.11838 A49 2.09990 0.00029 0.00000 -0.01263 -0.01290 2.08700 D1 3.09672 -0.00025 0.00000 -0.21582 -0.21559 2.88113 D2 -0.02936 -0.00026 0.00000 -0.12996 -0.12970 -0.15906 D3 -3.09629 0.00023 0.00000 0.18400 0.18411 -2.91218 D4 0.02710 0.00030 0.00000 0.11491 0.11491 0.14201 D5 2.71351 -0.00080 0.00000 0.10953 0.10988 2.82339 D6 0.02041 0.00012 0.00000 0.09569 0.09587 0.11628 D7 -1.93464 -0.00043 0.00000 0.08193 0.08270 -1.85195 D8 -0.40847 -0.00082 0.00000 0.21799 0.21795 -0.19052 D9 -3.10157 0.00009 0.00000 0.20415 0.20394 -2.89763 D10 1.22656 -0.00045 0.00000 0.19039 0.19077 1.41733 D11 -0.01428 -0.00023 0.00000 -0.05487 -0.05495 -0.06923 D12 -2.70045 0.00052 0.00000 -0.16214 -0.16073 -2.86118 D13 1.93633 0.00078 0.00000 -0.07772 -0.07779 1.85854 D14 3.10434 -0.00014 0.00000 -0.14213 -0.14259 2.96175 D15 0.41816 0.00061 0.00000 -0.24940 -0.24837 0.16980 D16 -1.22824 0.00087 0.00000 -0.16498 -0.16543 -1.39367 D17 -0.00363 0.00007 0.00000 -0.02413 -0.02407 -0.02770 D18 2.64966 -0.00060 0.00000 0.07587 0.07722 2.72689 D19 -1.86350 -0.00008 0.00000 0.00890 0.00909 -1.85441 D20 -2.66503 0.00091 0.00000 -0.02787 -0.02808 -2.69311 D21 -0.01174 0.00024 0.00000 0.07213 0.07321 0.06147 D22 1.75828 0.00077 0.00000 0.00516 0.00508 1.76336 D23 1.85526 0.00012 0.00000 -0.04201 -0.04191 1.81335 D24 -1.77463 -0.00055 0.00000 0.05799 0.05938 -1.71525 D25 -0.00462 -0.00002 0.00000 -0.00898 -0.00875 -0.01337 D26 -1.17846 -0.00005 0.00000 -0.00935 -0.00945 -1.18792 D27 3.05685 -0.00010 0.00000 -0.00283 -0.00336 3.05349 D28 0.94482 -0.00041 0.00000 -0.00449 -0.00501 0.93981 D29 0.93182 0.00005 0.00000 -0.02539 -0.02492 0.90690 D30 -1.11605 0.00001 0.00000 -0.01887 -0.01883 -1.13488 D31 3.05510 -0.00031 0.00000 -0.02053 -0.02047 3.03463 D32 -3.12409 -0.00006 0.00000 -0.00396 -0.00338 -3.12747 D33 1.11122 -0.00010 0.00000 0.00255 0.00271 1.11393 D34 -1.00081 -0.00042 0.00000 0.00089 0.00107 -0.99974 D35 1.18837 -0.00003 0.00000 0.03317 0.03363 1.22200 D36 -3.04624 -0.00002 0.00000 0.02177 0.02245 -3.02379 D37 -0.93523 0.00027 0.00000 0.02313 0.02377 -0.91147 D38 3.13243 0.00008 0.00000 0.02539 0.02515 -3.12560 D39 -1.10218 0.00010 0.00000 0.01400 0.01397 -1.08821 D40 1.00882 0.00038 0.00000 0.01536 0.01530 1.02412 D41 -0.92152 -0.00006 0.00000 0.04601 0.04611 -0.87541 D42 1.12706 -0.00005 0.00000 0.03462 0.03492 1.16199 D43 -3.04512 0.00024 0.00000 0.03598 0.03625 -3.00888 D44 1.19033 -0.00069 0.00000 -0.02559 -0.02525 1.16507 D45 -0.97021 -0.00039 0.00000 -0.04697 -0.04674 -1.01695 D46 -2.98588 -0.00032 0.00000 -0.03883 -0.03862 -3.02450 D47 2.95946 -0.00013 0.00000 -0.00596 -0.00571 2.95375 D48 0.79892 0.00018 0.00000 -0.02735 -0.02720 0.77172 D49 -1.21676 0.00025 0.00000 -0.01920 -0.01907 -1.23583 D50 -0.56721 -0.00055 0.00000 0.01843 0.01846 -0.54874 D51 -2.72774 -0.00024 0.00000 -0.00296 -0.00303 -2.73077 D52 1.53977 -0.00017 0.00000 0.00519 0.00510 1.54486 D53 -1.14724 0.00052 0.00000 0.01007 0.01018 -1.13706 D54 1.80183 0.00076 0.00000 -0.00756 -0.00745 1.79438 D55 -2.94820 0.00000 0.00000 0.00341 0.00361 -2.94460 D56 0.00086 0.00024 0.00000 -0.01423 -0.01402 -0.01316 D57 0.59319 0.00036 0.00000 -0.01590 -0.01586 0.57732 D58 -2.74093 0.00059 0.00000 -0.03354 -0.03349 -2.77442 D59 0.96149 0.00052 0.00000 0.01107 0.01106 0.97255 D60 2.97712 0.00046 0.00000 0.00643 0.00632 2.98344 D61 -1.19822 0.00090 0.00000 0.00199 0.00203 -1.19619 D62 -0.80115 -0.00032 0.00000 -0.05995 -0.05924 -0.86038 D63 1.21448 -0.00038 0.00000 -0.06459 -0.06398 1.15050 D64 -2.96086 0.00006 0.00000 -0.06903 -0.06827 -3.02913 D65 2.72241 0.00029 0.00000 0.05824 0.05791 2.78033 D66 -1.54515 0.00023 0.00000 0.05360 0.05317 -1.49197 D67 0.56270 0.00067 0.00000 0.04916 0.04888 0.61158 D68 -1.80171 -0.00087 0.00000 0.05632 0.05644 -1.74527 D69 1.15379 -0.00084 0.00000 0.01364 0.01354 1.16733 D70 -0.00533 -0.00005 0.00000 0.12135 0.12159 0.11626 D71 2.95018 -0.00002 0.00000 0.07867 0.07868 3.02886 D72 2.73973 -0.00057 0.00000 -0.00404 -0.00364 2.73609 D73 -0.58795 -0.00054 0.00000 -0.04672 -0.04654 -0.63449 D74 0.00175 -0.00001 0.00000 -0.03545 -0.03531 -0.03356 D75 2.16395 -0.00018 0.00000 -0.01935 -0.01921 2.14474 D76 -2.08910 -0.00027 0.00000 -0.02224 -0.02212 -2.11123 D77 -2.15872 0.00011 0.00000 -0.04688 -0.04683 -2.20556 D78 0.00348 -0.00006 0.00000 -0.03078 -0.03074 -0.02725 D79 2.03361 -0.00015 0.00000 -0.03367 -0.03365 1.99996 D80 2.09476 0.00023 0.00000 -0.04304 -0.04292 2.05184 D81 -2.02622 0.00006 0.00000 -0.02695 -0.02682 -2.05305 D82 0.00391 -0.00003 0.00000 -0.02984 -0.02974 -0.02583 D83 -0.00281 0.00010 0.00000 0.03009 0.03037 0.02756 D84 -2.95249 -0.00013 0.00000 0.04470 0.04471 -2.90777 D85 2.95323 0.00014 0.00000 -0.01007 -0.00950 2.94373 D86 0.00355 -0.00010 0.00000 0.00454 0.00484 0.00839 Item Value Threshold Converged? Maximum Force 0.006010 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.256508 0.001800 NO RMS Displacement 0.044541 0.001200 NO Predicted change in Energy=-3.766650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.044155 0.028124 -0.425880 2 6 0 1.447098 1.161370 0.163624 3 8 0 2.013522 2.228260 -0.017657 4 6 0 1.465838 -1.116157 0.168269 5 8 0 2.035523 -2.176476 -0.040420 6 6 0 0.295451 0.713710 1.009215 7 1 0 -0.112151 1.379048 1.776449 8 6 0 0.326551 -0.688863 1.027892 9 1 0 -0.089380 -1.367521 1.772368 10 6 0 -1.356768 -1.387832 -0.284337 11 6 0 -1.271201 1.342049 -0.240689 12 1 0 -1.157206 2.440112 -0.164385 13 1 0 -1.229546 -2.478682 -0.167570 14 6 0 -2.407189 0.766564 0.566096 15 1 0 -2.376379 1.151169 1.623692 16 1 0 -3.369268 1.157592 0.120169 17 6 0 -2.435737 -0.769853 0.559462 18 1 0 -2.390979 -1.173802 1.609201 19 1 0 -3.426390 -1.111623 0.133949 20 6 0 -0.860955 0.687431 -1.413844 21 1 0 -0.328874 1.230592 -2.214893 22 6 0 -0.889902 -0.730720 -1.427375 23 1 0 -0.373017 -1.278820 -2.234935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410050 0.000000 3 O 2.237898 1.221455 0.000000 4 C 1.413097 2.277609 3.394062 0.000000 5 O 2.238060 3.395452 4.404850 1.221625 0.000000 6 C 2.363788 1.497235 2.509999 2.329251 3.533095 7 H 3.365250 2.253851 2.908343 3.361896 4.533792 8 C 2.361713 2.329367 3.528265 1.489801 2.504968 9 H 3.366318 3.368103 4.533876 2.248338 2.907890 10 C 3.686631 3.815858 4.950364 2.871544 3.491288 11 C 3.571034 2.754136 3.409475 3.701541 4.832654 12 H 4.016813 2.919790 3.181183 4.431487 5.614425 13 H 4.131333 4.530352 5.717977 3.038808 3.281489 14 C 4.619933 3.895303 4.692548 4.324725 5.363491 15 H 5.000310 4.092784 4.808886 4.692724 5.771254 16 H 5.556889 4.816564 5.489968 5.343267 6.352445 17 C 4.655868 4.354621 5.396078 3.936401 4.725528 18 H 5.025595 4.719488 5.798304 4.117603 4.829133 19 H 5.615986 5.377571 6.385174 4.892351 5.567478 20 C 3.138539 2.835513 3.547691 3.342152 4.298586 21 H 3.205895 2.969211 3.363035 3.795745 4.682607 22 C 3.191791 3.401890 4.378669 2.871264 3.545697 23 H 3.289909 3.875620 4.786596 3.030385 3.379756 6 7 8 9 10 6 C 0.000000 7 H 1.094286 0.000000 8 C 1.403043 2.242555 0.000000 9 H 2.249894 2.746667 1.089871 0.000000 10 C 2.969779 3.667634 2.245900 2.415930 0.000000 11 C 2.100350 2.326717 2.878666 3.576433 2.731571 12 H 2.543229 2.446392 3.662451 4.403333 3.835019 13 H 3.728512 4.462047 2.655940 2.509584 1.104433 14 C 2.739236 2.665951 3.131271 3.373670 2.543235 15 H 2.776262 2.280788 3.323632 3.405329 3.335672 16 H 3.797051 3.660754 4.229945 4.456862 3.270010 17 C 3.140482 3.390854 2.802896 2.708088 1.502688 18 H 3.337604 3.426088 2.821003 2.315493 2.168153 19 H 4.236748 4.459309 3.881035 3.726330 2.129457 20 C 2.684992 3.349181 3.044082 3.869122 2.414195 21 H 3.324427 3.999977 3.824859 4.765060 3.411709 22 C 3.070572 3.914142 2.740411 3.359272 1.398677 23 H 3.865428 4.819078 3.388730 4.018308 2.187347 11 12 13 14 15 11 C 0.000000 12 H 1.106598 0.000000 13 H 3.821657 4.919327 0.000000 14 C 1.507500 2.212877 3.529409 0.000000 15 H 2.175723 2.518924 4.207096 1.125779 0.000000 16 H 2.136850 2.572750 4.228911 1.130199 1.801791 17 C 2.540968 3.530223 2.214400 1.536696 2.196914 18 H 3.317455 4.210485 2.491697 2.203032 2.325062 19 H 3.287203 4.225284 2.604974 2.180162 2.905526 20 C 1.404677 2.172741 3.422475 2.513417 3.426104 21 H 2.190407 2.520646 4.331449 3.502658 4.351244 22 C 2.418674 3.423561 2.181247 2.918552 3.880738 23 H 3.413606 4.328115 2.539156 4.020849 4.980694 16 17 18 19 20 16 H 0.000000 17 C 2.186208 0.000000 18 H 2.934223 1.125669 0.000000 19 H 2.269976 1.131044 1.803417 0.000000 20 C 2.977563 2.915057 3.865743 3.494813 0.000000 21 H 3.834297 4.017176 4.965590 4.538462 1.104451 22 C 3.479636 2.517670 3.416190 3.002764 1.418511 23 H 4.523288 3.510345 4.342878 3.868159 2.185959 21 22 23 21 H 0.000000 22 C 2.186705 0.000000 23 H 2.509879 1.104417 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.057019 0.039060 0.360525 2 6 0 1.475621 -1.119502 -0.194409 3 8 0 2.075941 -2.167516 -0.012104 4 6 0 1.431466 1.157312 -0.235326 5 8 0 1.977177 2.235976 -0.059114 6 6 0 0.289533 -0.717201 -1.014813 7 1 0 -0.120272 -1.405876 -1.759963 8 6 0 0.281456 0.685203 -1.056360 9 1 0 -0.173086 1.339997 -1.799634 10 6 0 -1.384218 1.359765 0.290699 11 6 0 -1.224682 -1.367142 0.287570 12 1 0 -1.082589 -2.462817 0.225398 13 1 0 -1.290320 2.451594 0.153352 14 6 0 -2.397591 -0.836017 -0.496487 15 1 0 -2.384935 -1.236989 -1.548362 16 1 0 -3.336062 -1.245599 -0.018089 17 6 0 -2.468272 0.698962 -0.513190 18 1 0 -2.463192 1.086654 -1.569977 19 1 0 -3.456041 1.020699 -0.065912 20 6 0 -0.800913 -0.682433 1.438532 21 1 0 -0.232505 -1.197717 2.233017 22 6 0 -0.868547 0.734442 1.430590 23 1 0 -0.345215 1.309564 2.214870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596981 0.8473275 0.6460995 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7006437108 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.468086935087E-01 A.U. after 15 cycles Convg = 0.6894D-08 -V/T = 0.9990 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 8 0.000617929 0.000270078 0.003173876 2 6 0.004550647 -0.002396114 0.005657142 3 8 -0.004936564 -0.001762927 -0.003665998 4 6 0.002554237 0.001336152 0.004997274 5 8 -0.003976733 0.001774182 -0.003185027 6 6 0.002977213 0.000995308 -0.000633099 7 1 0.001544136 -0.001625553 0.002187127 8 6 -0.000430475 -0.001628407 -0.005734060 9 1 -0.000304572 0.001356112 0.001569723 10 6 -0.004975465 0.011266238 -0.007652230 11 6 -0.014899277 -0.006909998 -0.013815547 12 1 0.002198681 -0.003021702 0.001006858 13 1 0.001284450 0.002877187 -0.000584558 14 6 0.007534684 -0.005932388 -0.004299502 15 1 0.001628754 -0.001885386 -0.003248288 16 1 0.003273316 -0.001860305 0.000673564 17 6 0.005885867 0.004916777 -0.005894323 18 1 0.001484631 0.002480751 -0.002967982 19 1 0.003165919 0.001076056 0.001047283 20 6 -0.001009244 -0.013039051 0.012650302 21 1 -0.003168413 -0.001233543 0.002269704 22 6 -0.001944777 0.011754628 0.014070997 23 1 -0.003054946 0.001191904 0.002376766 ------------------------------------------------------------------- Cartesian Forces: Max 0.014899277 RMS 0.005244086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017481117 RMS 0.003390637 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07949 0.00541 0.00731 0.00879 0.01060 Eigenvalues --- 0.01216 0.01404 0.02032 0.02147 0.02224 Eigenvalues --- 0.02481 0.03084 0.03245 0.03539 0.03766 Eigenvalues --- 0.04133 0.04883 0.05037 0.05127 0.05388 Eigenvalues --- 0.06356 0.07031 0.07159 0.07514 0.08249 Eigenvalues --- 0.08615 0.08734 0.08845 0.10015 0.10681 Eigenvalues --- 0.11474 0.12880 0.13003 0.14676 0.15599 Eigenvalues --- 0.15682 0.20118 0.22136 0.24802 0.24854 Eigenvalues --- 0.27150 0.30158 0.31040 0.31079 0.31326 Eigenvalues --- 0.31376 0.31703 0.32288 0.33345 0.33457 Eigenvalues --- 0.33597 0.33694 0.33881 0.34277 0.34288 Eigenvalues --- 0.34322 0.37865 0.40610 0.43100 0.47010 Eigenvalues --- 0.48322 0.94883 0.94915 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 -0.58523 -0.56778 0.16521 0.15209 0.15086 D18 D20 D12 D5 D15 1 -0.13730 0.12963 0.11862 -0.11425 0.10999 RFO step: Lambda0=8.022169445D-04 Lambda=-7.36691677D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02946608 RMS(Int)= 0.00092365 Iteration 2 RMS(Cart)= 0.00116194 RMS(Int)= 0.00027693 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00027692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66461 -0.00273 0.00000 -0.00225 -0.00236 2.66225 R2 2.67037 -0.00237 0.00000 -0.00631 -0.00637 2.66400 R3 2.30822 -0.00328 0.00000 -0.00198 -0.00198 2.30624 R4 2.82936 -0.00271 0.00000 -0.01197 -0.01201 2.81735 R5 2.30854 -0.00285 0.00000 -0.00200 -0.00200 2.30653 R6 2.81532 -0.00286 0.00000 -0.00272 -0.00262 2.81269 R7 2.06790 -0.00003 0.00000 -0.00126 -0.00126 2.06664 R8 2.65137 -0.00440 0.00000 0.01277 0.01265 2.66402 R9 3.96909 0.00454 0.00000 0.06142 0.06122 4.03031 R10 2.05956 0.00034 0.00000 0.00467 0.00467 2.06422 R11 4.24414 -0.00188 0.00000 -0.12922 -0.12916 4.11498 R12 2.08708 -0.00276 0.00000 -0.00437 -0.00437 2.08271 R13 2.83967 -0.01420 0.00000 -0.02412 -0.02422 2.81545 R14 2.64312 -0.01697 0.00000 -0.01220 -0.01209 2.63103 R15 2.09117 -0.00270 0.00000 -0.00692 -0.00692 2.08425 R16 2.84876 -0.01489 0.00000 -0.03119 -0.03103 2.81773 R17 2.65446 -0.01547 0.00000 -0.01849 -0.01847 2.63599 R18 2.12741 -0.00365 0.00000 -0.00710 -0.00710 2.12032 R19 2.13577 -0.00370 0.00000 -0.00821 -0.00821 2.12756 R20 2.90393 -0.01420 0.00000 -0.02902 -0.02893 2.87500 R21 2.12721 -0.00360 0.00000 -0.00700 -0.00700 2.12021 R22 2.13736 -0.00349 0.00000 -0.00882 -0.00882 2.12854 R23 2.08711 -0.00378 0.00000 -0.00763 -0.00763 2.07948 R24 2.68060 -0.01748 0.00000 -0.04174 -0.04160 2.63899 R25 2.08705 -0.00376 0.00000 -0.00747 -0.00747 2.07957 A1 1.87730 -0.00090 0.00000 0.00333 0.00333 1.88064 A2 2.03039 0.00003 0.00000 -0.00051 -0.00140 2.02899 A3 1.89812 0.00049 0.00000 0.00573 0.00486 1.90298 A4 2.34853 -0.00028 0.00000 0.00285 0.00196 2.35049 A5 2.02658 -0.00043 0.00000 0.00156 0.00079 2.02738 A6 1.90003 0.00041 0.00000 0.00305 0.00263 1.90266 A7 2.35199 0.00019 0.00000 0.00134 0.00059 2.35258 A8 2.09519 -0.00016 0.00000 0.00617 0.00572 2.10092 A9 1.86435 0.00006 0.00000 -0.00045 -0.00026 1.86409 A10 1.71954 0.00124 0.00000 0.01742 0.01750 1.73704 A11 2.22274 0.00019 0.00000 -0.01567 -0.01557 2.20717 A12 1.52829 0.00196 0.00000 0.02237 0.02226 1.55055 A13 1.90024 -0.00345 0.00000 -0.01805 -0.01838 1.88186 A14 1.87128 0.00013 0.00000 -0.00305 -0.00333 1.86796 A15 2.10295 0.00002 0.00000 0.00509 0.00374 2.10669 A16 1.71810 0.00073 0.00000 0.01748 0.01735 1.73545 A17 2.24352 -0.00005 0.00000 -0.02669 -0.02749 2.21604 A18 1.86160 -0.00183 0.00000 0.01032 0.01038 1.87199 A19 1.48999 0.00086 0.00000 0.03501 0.03549 1.52548 A20 1.73076 -0.00236 0.00000 -0.01689 -0.01694 1.71382 A21 1.65298 0.00060 0.00000 0.00382 0.00387 1.65684 A22 1.65198 0.00144 0.00000 0.02771 0.02795 1.67993 A23 2.01477 0.00072 0.00000 0.01017 0.01023 2.02501 A24 2.10829 0.00079 0.00000 -0.00976 -0.00968 2.09860 A25 2.10059 -0.00145 0.00000 -0.00615 -0.00645 2.09414 A26 1.75075 -0.00204 0.00000 -0.02206 -0.02179 1.72895 A27 1.70055 -0.00003 0.00000 -0.02800 -0.02787 1.67269 A28 1.71100 0.00085 0.00000 -0.00898 -0.00902 1.70198 A29 2.00372 0.00084 0.00000 0.01805 0.01723 2.02095 A30 2.08281 0.00127 0.00000 0.00639 0.00581 2.08862 A31 2.08191 -0.00155 0.00000 0.00492 0.00439 2.08630 A32 1.93021 -0.00064 0.00000 -0.00599 -0.00600 1.92421 A33 1.87363 -0.00009 0.00000 0.00140 0.00125 1.87488 A34 1.97509 0.00053 0.00000 0.00387 0.00413 1.97922 A35 1.85017 0.00086 0.00000 0.00709 0.00713 1.85730 A36 1.92425 0.00068 0.00000 -0.00436 -0.00452 1.91972 A37 1.90541 -0.00135 0.00000 -0.00153 -0.00154 1.90387 A38 1.98260 0.00001 0.00000 -0.00069 -0.00074 1.98186 A39 1.92572 -0.00035 0.00000 -0.00494 -0.00507 1.92066 A40 1.86856 0.00026 0.00000 0.00730 0.00737 1.87592 A41 1.93267 0.00053 0.00000 -0.01003 -0.00999 1.92267 A42 1.89654 -0.00106 0.00000 0.00406 0.00398 1.90052 A43 1.85170 0.00063 0.00000 0.00562 0.00565 1.85735 A44 2.11444 -0.00110 0.00000 -0.00662 -0.00696 2.10749 A45 2.05773 0.00151 0.00000 0.00288 0.00291 2.06064 A46 2.08815 -0.00012 0.00000 0.01081 0.01058 2.09873 A47 2.05862 0.00206 0.00000 0.00274 0.00293 2.06156 A48 2.11838 -0.00162 0.00000 -0.00996 -0.01021 2.10817 A49 2.08700 -0.00015 0.00000 0.01218 0.01194 2.09893 D1 2.88113 0.00317 0.00000 0.11712 0.11719 2.99832 D2 -0.15906 0.00112 0.00000 0.05049 0.05055 -0.10851 D3 -2.91218 -0.00261 0.00000 -0.09832 -0.09813 -3.01031 D4 0.14201 -0.00103 0.00000 -0.04160 -0.04149 0.10052 D5 2.82339 -0.00046 0.00000 -0.06569 -0.06557 2.75782 D6 0.11628 -0.00071 0.00000 -0.04120 -0.04117 0.07510 D7 -1.85195 0.00253 0.00000 -0.02832 -0.02800 -1.87995 D8 -0.19052 -0.00308 0.00000 -0.14937 -0.14940 -0.33991 D9 -2.89763 -0.00334 0.00000 -0.12488 -0.12500 -3.02264 D10 1.41733 -0.00010 0.00000 -0.11200 -0.11183 1.30550 D11 -0.06923 0.00049 0.00000 0.01573 0.01570 -0.05353 D12 -2.86118 0.00026 0.00000 0.08476 0.08539 -2.77579 D13 1.85854 -0.00118 0.00000 0.03281 0.03278 1.89132 D14 2.96175 0.00245 0.00000 0.08756 0.08740 3.04915 D15 0.16980 0.00222 0.00000 0.15659 0.15709 0.32689 D16 -1.39367 0.00079 0.00000 0.10465 0.10448 -1.28919 D17 -0.02770 0.00015 0.00000 0.01499 0.01499 -0.01271 D18 2.72689 0.00043 0.00000 -0.05228 -0.05156 2.67533 D19 -1.85441 0.00002 0.00000 -0.00747 -0.00730 -1.86171 D20 -2.69311 -0.00001 0.00000 0.03420 0.03395 -2.65917 D21 0.06147 0.00027 0.00000 -0.03308 -0.03260 0.02887 D22 1.76336 -0.00014 0.00000 0.01174 0.01166 1.77501 D23 1.81335 0.00017 0.00000 0.02717 0.02715 1.84050 D24 -1.71525 0.00045 0.00000 -0.04011 -0.03940 -1.75465 D25 -0.01337 0.00004 0.00000 0.00471 0.00486 -0.00850 D26 -1.18792 0.00028 0.00000 0.00582 0.00586 -1.18205 D27 3.05349 -0.00010 0.00000 -0.00018 -0.00026 3.05323 D28 0.93981 0.00131 0.00000 0.00367 0.00356 0.94338 D29 0.90690 0.00046 0.00000 0.01604 0.01634 0.92325 D30 -1.13488 0.00007 0.00000 0.01004 0.01022 -1.12466 D31 3.03463 0.00149 0.00000 0.01390 0.01405 3.04868 D32 -3.12747 0.00070 0.00000 0.00420 0.00434 -3.12313 D33 1.11393 0.00032 0.00000 -0.00180 -0.00178 1.11216 D34 -0.99974 0.00173 0.00000 0.00205 0.00204 -0.99769 D35 1.22200 -0.00069 0.00000 -0.02356 -0.02356 1.19844 D36 -3.02379 -0.00023 0.00000 -0.01519 -0.01515 -3.03894 D37 -0.91147 -0.00140 0.00000 -0.01685 -0.01674 -0.92820 D38 -3.12560 -0.00078 0.00000 -0.01744 -0.01748 3.14010 D39 -1.08821 -0.00031 0.00000 -0.00907 -0.00907 -1.09728 D40 1.02412 -0.00149 0.00000 -0.01073 -0.01066 1.01346 D41 -0.87541 -0.00081 0.00000 -0.03294 -0.03284 -0.90825 D42 1.16199 -0.00035 0.00000 -0.02456 -0.02443 1.13755 D43 -3.00888 -0.00152 0.00000 -0.02623 -0.02602 -3.03489 D44 1.16507 0.00303 0.00000 0.02320 0.02336 1.18843 D45 -1.01695 0.00259 0.00000 0.04097 0.04108 -0.97587 D46 -3.02450 0.00189 0.00000 0.03281 0.03294 -2.99157 D47 2.95375 0.00082 0.00000 0.00808 0.00819 2.96193 D48 0.77172 0.00039 0.00000 0.02586 0.02591 0.79763 D49 -1.23583 -0.00031 0.00000 0.01770 0.01777 -1.21807 D50 -0.54874 0.00122 0.00000 -0.01053 -0.01053 -0.55927 D51 -2.73077 0.00078 0.00000 0.00724 0.00719 -2.72358 D52 1.54486 0.00008 0.00000 -0.00091 -0.00095 1.54391 D53 -1.13706 -0.00219 0.00000 -0.01039 -0.01039 -1.14745 D54 1.79438 -0.00066 0.00000 0.01797 0.01792 1.81229 D55 -2.94460 -0.00049 0.00000 -0.00567 -0.00557 -2.95017 D56 -0.01316 0.00104 0.00000 0.02269 0.02273 0.00957 D57 0.57732 -0.00086 0.00000 0.00979 0.00979 0.58712 D58 -2.77442 0.00067 0.00000 0.03815 0.03810 -2.73633 D59 0.97255 -0.00167 0.00000 -0.00438 -0.00438 0.96817 D60 2.98344 -0.00104 0.00000 0.00171 0.00166 2.98510 D61 -1.19619 -0.00247 0.00000 0.00313 0.00314 -1.19305 D62 -0.86038 0.00044 0.00000 0.03029 0.03057 -0.82982 D63 1.15050 0.00107 0.00000 0.03637 0.03660 1.18710 D64 -3.02913 -0.00036 0.00000 0.03779 0.03809 -2.99104 D65 2.78033 -0.00111 0.00000 -0.03066 -0.03074 2.74959 D66 -1.49197 -0.00048 0.00000 -0.02458 -0.02470 -1.51668 D67 0.61158 -0.00191 0.00000 -0.02316 -0.02321 0.58837 D68 -1.74527 -0.00007 0.00000 -0.05131 -0.05120 -1.79647 D69 1.16733 0.00137 0.00000 -0.01496 -0.01495 1.15238 D70 0.11626 -0.00156 0.00000 -0.08118 -0.08099 0.03527 D71 3.02886 -0.00012 0.00000 -0.04483 -0.04474 2.98412 D72 2.73609 -0.00012 0.00000 -0.01418 -0.01407 2.72202 D73 -0.63449 0.00132 0.00000 0.02217 0.02218 -0.61231 D74 -0.03356 0.00025 0.00000 0.01779 0.01788 -0.01568 D75 2.14474 0.00022 0.00000 0.00270 0.00279 2.14753 D76 -2.11123 0.00065 0.00000 0.00624 0.00630 -2.10492 D77 -2.20556 0.00018 0.00000 0.02618 0.02621 -2.17934 D78 -0.02725 0.00014 0.00000 0.01109 0.01112 -0.01613 D79 1.99996 0.00057 0.00000 0.01463 0.01463 2.01460 D80 2.05184 -0.00046 0.00000 0.02099 0.02106 2.07290 D81 -2.05305 -0.00049 0.00000 0.00590 0.00597 -2.04708 D82 -0.02583 -0.00006 0.00000 0.00944 0.00948 -0.01635 D83 0.02756 -0.00011 0.00000 -0.01600 -0.01588 0.01168 D84 -2.90777 -0.00142 0.00000 -0.04111 -0.04128 -2.94906 D85 2.94373 0.00117 0.00000 0.01743 0.01781 2.96154 D86 0.00839 -0.00014 0.00000 -0.00767 -0.00759 0.00080 Item Value Threshold Converged? Maximum Force 0.017481 0.000450 NO RMS Force 0.003391 0.000300 NO Maximum Displacement 0.137313 0.001800 NO RMS Displacement 0.029382 0.001200 NO Predicted change in Energy=-4.025285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.081995 0.011046 -0.353217 2 6 0 1.454589 1.146332 0.196515 3 8 0 1.975315 2.222564 -0.048365 4 6 0 1.457459 -1.130309 0.189548 5 8 0 1.975281 -2.203682 -0.074093 6 6 0 0.286206 0.708748 1.012679 7 1 0 -0.115134 1.357655 1.796162 8 6 0 0.296489 -0.700949 1.016092 9 1 0 -0.114566 -1.359029 1.784969 10 6 0 -1.326125 -1.361921 -0.276955 11 6 0 -1.296627 1.346890 -0.266393 12 1 0 -1.161404 2.438011 -0.179006 13 1 0 -1.181326 -2.448994 -0.167519 14 6 0 -2.397691 0.762036 0.551481 15 1 0 -2.346367 1.147290 1.604041 16 1 0 -3.370067 1.134547 0.123381 17 6 0 -2.405801 -0.759324 0.554243 18 1 0 -2.341672 -1.144460 1.606081 19 1 0 -3.390528 -1.119524 0.142797 20 6 0 -0.874137 0.689115 -1.421639 21 1 0 -0.377282 1.241156 -2.233611 22 6 0 -0.882944 -0.707352 -1.423068 23 1 0 -0.392469 -1.264174 -2.235721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408800 0.000000 3 O 2.234978 1.220409 0.000000 4 C 1.409727 2.276653 3.400960 0.000000 5 O 2.234797 3.401020 4.426320 1.220564 0.000000 6 C 2.361634 1.490880 2.504105 2.330559 3.537838 7 H 3.355676 2.251124 2.918960 3.353240 4.533300 8 C 2.360079 2.329237 3.535315 1.488414 2.503009 9 H 3.357651 3.355930 4.533930 2.251431 2.921816 10 C 3.675069 3.774636 4.878554 2.831891 3.413063 11 C 3.634158 2.797088 3.394105 3.732209 4.832072 12 H 4.054644 2.941576 3.146823 4.441529 5.603134 13 H 4.090909 4.472911 5.639329 2.971466 3.167503 14 C 4.631420 3.887641 4.649316 4.309774 5.320688 15 H 4.973158 4.053196 4.750115 4.653745 5.720297 16 H 5.586982 4.825224 5.457690 5.332819 6.305198 17 C 4.642980 4.319966 5.333758 3.898129 4.655626 18 H 4.974220 4.652548 5.719303 4.054647 4.751949 19 H 5.610056 5.349033 6.324427 4.848225 5.478536 20 C 3.215590 2.872357 3.515213 3.367873 4.278240 21 H 3.331230 3.044710 3.357555 3.855103 4.697338 22 C 3.232883 3.394592 4.317853 2.873483 3.496882 23 H 3.360503 3.890750 4.748502 3.053209 3.340891 6 7 8 9 10 6 C 0.000000 7 H 1.093618 0.000000 8 C 1.409738 2.239596 0.000000 9 H 2.243379 2.716707 1.092341 0.000000 10 C 2.924113 3.627728 2.177552 2.391530 0.000000 11 C 2.132747 2.377010 2.894206 3.595463 2.708992 12 H 2.550693 2.482567 3.661526 4.401202 3.804761 13 H 3.676662 4.413998 2.576923 2.477541 1.102121 14 C 2.723756 2.667220 3.100773 3.351578 2.519079 15 H 2.733581 2.249348 3.278164 3.360849 3.297754 16 H 3.786883 3.666410 4.196380 4.424600 3.251203 17 C 3.100370 3.357248 2.742094 2.669099 1.489871 18 H 3.269900 3.354725 2.739468 2.244559 2.150454 19 H 4.197338 4.426990 3.812079 3.672332 2.120545 20 C 2.696791 3.373022 3.040587 3.879971 2.391932 21 H 3.355901 4.039971 3.845297 4.793639 3.391875 22 C 3.050428 3.900926 2.709354 3.362527 1.392280 23 H 3.860715 4.817362 3.371375 4.031398 2.172102 11 12 13 14 15 11 C 0.000000 12 H 1.102935 0.000000 13 H 3.798921 4.887058 0.000000 14 C 1.491078 2.207013 3.508165 0.000000 15 H 2.154140 2.499871 4.174806 1.122024 0.000000 16 H 2.120416 2.582372 4.209154 1.125854 1.800133 17 C 2.517906 3.508437 2.208000 1.521385 2.177335 18 H 3.287112 4.172969 2.488749 2.179461 2.291756 19 H 3.261143 4.210535 2.596991 2.166337 2.892051 20 C 1.394904 2.164554 3.393362 2.493940 3.395898 21 H 2.174011 2.503740 4.304931 3.473953 4.314358 22 C 2.393520 3.393897 2.167660 2.890053 3.839882 23 H 3.393141 4.304359 2.510687 3.986845 4.937271 16 17 18 19 20 16 H 0.000000 17 C 2.168456 0.000000 18 H 2.906866 1.121965 0.000000 19 H 2.254248 1.126375 1.800534 0.000000 20 C 2.969034 2.889304 3.831807 3.471434 0.000000 21 H 3.810977 3.986094 4.928817 4.505528 1.100416 22 C 3.459751 2.496308 3.390383 2.984929 1.396495 23 H 4.492807 3.477395 4.309659 3.829703 2.170270 21 22 23 21 H 0.000000 22 C 2.170106 0.000000 23 H 2.505377 1.100464 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.096046 0.016226 0.299194 2 6 0 1.469118 -1.130593 -0.226624 3 8 0 2.006696 -2.198967 0.016242 4 6 0 1.447479 1.145919 -0.239769 5 8 0 1.959279 2.227079 0.002988 6 6 0 0.278516 -0.712858 -1.020781 7 1 0 -0.132788 -1.373054 -1.789528 8 6 0 0.273452 0.696780 -1.036832 9 1 0 -0.161402 1.343473 -1.802272 10 6 0 -1.327598 1.352118 0.285629 11 6 0 -1.268997 -1.356210 0.298275 12 1 0 -1.123904 -2.446577 0.217554 13 1 0 -1.197007 2.439636 0.163475 14 6 0 -2.393933 -0.790520 -0.500366 15 1 0 -2.361440 -1.184706 -1.550366 16 1 0 -3.352634 -1.169467 -0.047775 17 6 0 -2.418580 0.730581 -0.516346 18 1 0 -2.381615 1.106853 -1.572688 19 1 0 -3.397930 1.083992 -0.086584 20 6 0 -0.828526 -0.683562 1.438138 21 1 0 -0.308104 -1.222924 2.243845 22 6 0 -0.852425 0.712688 1.427463 23 1 0 -0.350379 1.282020 2.224226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2617681 0.8585593 0.6521119 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9420848665 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508110926310E-01 A.U. after 15 cycles Convg = 0.4397D-08 -V/T = 0.9989 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 8 0.001751472 0.000144586 0.002639356 2 6 0.000538883 -0.000316485 0.000728578 3 8 -0.001184652 0.000426988 -0.001577544 4 6 0.000108336 0.000161339 0.000907312 5 8 -0.001018348 -0.000340538 -0.001348765 6 6 -0.000297925 0.000031962 -0.000606954 7 1 0.000714544 -0.000761364 0.000778122 8 6 -0.001936447 -0.000667033 -0.002128069 9 1 0.000890938 0.000883015 0.001015587 10 6 -0.000010597 -0.000626228 0.000838098 11 6 -0.002463436 0.001866090 -0.001447200 12 1 0.001031287 -0.000131234 0.000581008 13 1 0.000377083 -0.000083679 -0.000264639 14 6 0.000130417 0.000315521 0.000570699 15 1 0.000293478 0.000107862 0.000143634 16 1 -0.000195467 0.000120637 -0.000039178 17 6 -0.000501054 -0.000742078 -0.000053608 18 1 0.000120269 0.000111407 0.000341027 19 1 0.000046498 -0.000347815 0.000043682 20 6 0.001780813 -0.000558005 0.000081818 21 1 -0.000612060 0.000250319 -0.000420137 22 6 0.000903083 0.000374800 -0.000406201 23 1 -0.000467115 -0.000220067 -0.000376626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639356 RMS 0.000885174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001095671 RMS 0.000336606 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 --- -0.08132 0.00389 0.00712 0.00873 0.01041 Eigenvalues --- 0.01212 0.01630 0.02014 0.02144 0.02226 Eigenvalues --- 0.02461 0.03154 0.03234 0.03550 0.03785 Eigenvalues --- 0.04102 0.04914 0.04996 0.05128 0.05355 Eigenvalues --- 0.06297 0.07041 0.07206 0.07415 0.08243 Eigenvalues --- 0.08635 0.08686 0.08838 0.09879 0.10763 Eigenvalues --- 0.11431 0.12971 0.13007 0.14821 0.15704 Eigenvalues --- 0.15748 0.20127 0.22126 0.24979 0.24985 Eigenvalues --- 0.27114 0.30119 0.31041 0.31083 0.31326 Eigenvalues --- 0.31387 0.31732 0.32274 0.33338 0.33457 Eigenvalues --- 0.33594 0.33694 0.33860 0.34277 0.34289 Eigenvalues --- 0.34311 0.37796 0.40735 0.43139 0.47092 Eigenvalues --- 0.49074 0.94883 0.94923 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 -0.58896 -0.56650 0.16489 0.15447 0.15250 D18 D20 D12 D5 D15 1 -0.13433 0.12644 0.12262 -0.11560 0.11444 RFO step: Lambda0=3.825595087D-06 Lambda=-2.00041234D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03286872 RMS(Int)= 0.00237385 Iteration 2 RMS(Cart)= 0.00292326 RMS(Int)= 0.00082445 Iteration 3 RMS(Cart)= 0.00001294 RMS(Int)= 0.00082439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66225 -0.00014 0.00000 0.00096 0.00079 2.66303 R2 2.66400 0.00011 0.00000 -0.00101 -0.00086 2.66313 R3 2.30624 0.00019 0.00000 0.00134 0.00134 2.30758 R4 2.81735 -0.00016 0.00000 -0.00572 -0.00597 2.81139 R5 2.30653 0.00016 0.00000 0.00088 0.00088 2.30741 R6 2.81269 -0.00042 0.00000 -0.00121 -0.00095 2.81175 R7 2.06664 -0.00016 0.00000 -0.00278 -0.00278 2.06386 R8 2.66402 -0.00003 0.00000 -0.00721 -0.00741 2.65661 R9 4.03031 0.00059 0.00000 0.07583 0.07576 4.10607 R10 2.06422 -0.00015 0.00000 -0.00057 -0.00057 2.06365 R11 4.11498 -0.00041 0.00000 -0.01035 -0.01042 4.10456 R12 2.08271 0.00011 0.00000 0.00135 0.00135 2.08406 R13 2.81545 0.00032 0.00000 0.00516 0.00525 2.82070 R14 2.63103 0.00110 0.00000 0.00769 0.00745 2.63848 R15 2.08425 0.00004 0.00000 -0.00079 -0.00079 2.08346 R16 2.81773 0.00037 0.00000 0.00440 0.00475 2.82248 R17 2.63599 0.00098 0.00000 0.00040 0.00033 2.63631 R18 2.12032 0.00019 0.00000 0.00369 0.00369 2.12401 R19 2.12756 0.00022 0.00000 0.00319 0.00319 2.13075 R20 2.87500 0.00084 0.00000 0.01464 0.01519 2.89019 R21 2.12021 0.00029 0.00000 0.00416 0.00416 2.12437 R22 2.12854 0.00005 0.00000 0.00098 0.00098 2.12952 R23 2.07948 0.00016 0.00000 0.00309 0.00309 2.08258 R24 2.63899 0.00047 0.00000 0.00836 0.00803 2.64702 R25 2.07957 0.00018 0.00000 0.00274 0.00274 2.08232 A1 1.88064 0.00017 0.00000 0.01015 0.00420 1.88484 A2 2.02899 0.00023 0.00000 -0.00127 0.00089 2.02988 A3 1.90298 -0.00017 0.00000 0.00005 -0.00426 1.89872 A4 2.35049 -0.00005 0.00000 0.00122 0.00337 2.35387 A5 2.02738 0.00015 0.00000 0.00138 0.00316 2.03053 A6 1.90266 -0.00007 0.00000 0.00149 -0.00208 1.90058 A7 2.35258 -0.00008 0.00000 -0.00306 -0.00129 2.35129 A8 2.10092 0.00000 0.00000 0.00686 0.00787 2.10879 A9 1.86409 0.00014 0.00000 0.00823 0.00650 1.87059 A10 1.73704 -0.00016 0.00000 0.00476 0.00568 1.74272 A11 2.20717 -0.00019 0.00000 -0.00940 -0.00893 2.19824 A12 1.55055 0.00020 0.00000 -0.01278 -0.01315 1.53740 A13 1.88186 0.00003 0.00000 -0.00156 -0.00160 1.88026 A14 1.86796 0.00003 0.00000 0.00122 -0.00053 1.86743 A15 2.10669 0.00002 0.00000 -0.00249 -0.00238 2.10432 A16 1.73545 -0.00008 0.00000 0.01172 0.01262 1.74807 A17 2.21604 -0.00022 0.00000 -0.02057 -0.02048 2.19555 A18 1.87199 0.00025 0.00000 0.00565 0.00569 1.87768 A19 1.52548 0.00019 0.00000 0.02880 0.02879 1.55427 A20 1.71382 0.00000 0.00000 -0.00905 -0.00894 1.70487 A21 1.65684 -0.00033 0.00000 -0.00824 -0.00856 1.64829 A22 1.67993 0.00023 0.00000 0.00893 0.00921 1.68914 A23 2.02501 0.00002 0.00000 0.00749 0.00779 2.03280 A24 2.09860 -0.00014 0.00000 -0.00585 -0.00601 2.09260 A25 2.09414 0.00016 0.00000 0.00144 0.00125 2.09539 A26 1.72895 -0.00012 0.00000 -0.03658 -0.03624 1.69271 A27 1.67269 -0.00054 0.00000 -0.02755 -0.02773 1.64496 A28 1.70198 0.00005 0.00000 -0.01751 -0.01709 1.68489 A29 2.02095 0.00009 0.00000 0.01439 0.01313 2.03409 A30 2.08862 0.00001 0.00000 0.00942 0.00782 2.09644 A31 2.08630 0.00017 0.00000 0.01201 0.01110 2.09739 A32 1.92421 -0.00013 0.00000 -0.00515 -0.00520 1.91901 A33 1.87488 -0.00006 0.00000 0.00150 0.00151 1.87639 A34 1.97922 0.00008 0.00000 0.00380 0.00385 1.98307 A35 1.85730 0.00006 0.00000 -0.00180 -0.00180 1.85551 A36 1.91972 0.00000 0.00000 0.00006 0.00007 1.91980 A37 1.90387 0.00005 0.00000 0.00135 0.00130 1.90517 A38 1.98186 -0.00008 0.00000 -0.00023 -0.00047 1.98138 A39 1.92066 0.00000 0.00000 0.00214 0.00224 1.92290 A40 1.87592 -0.00003 0.00000 -0.00273 -0.00270 1.87322 A41 1.92267 -0.00006 0.00000 -0.00459 -0.00449 1.91818 A42 1.90052 0.00019 0.00000 0.00732 0.00737 1.90789 A43 1.85735 -0.00001 0.00000 -0.00186 -0.00189 1.85546 A44 2.10749 0.00000 0.00000 -0.00351 -0.00380 2.10368 A45 2.06064 -0.00008 0.00000 0.00416 0.00435 2.06499 A46 2.09873 0.00013 0.00000 0.00405 0.00379 2.10252 A47 2.06156 -0.00006 0.00000 0.00244 0.00258 2.06414 A48 2.10817 -0.00003 0.00000 -0.00434 -0.00439 2.10378 A49 2.09893 0.00012 0.00000 0.00257 0.00247 2.10140 D1 2.99832 0.00098 0.00000 0.17675 0.17678 -3.10809 D2 -0.10851 0.00086 0.00000 0.17678 0.17661 0.06810 D3 -3.01031 -0.00083 0.00000 -0.16077 -0.16079 3.11208 D4 0.10052 -0.00076 0.00000 -0.16614 -0.16622 -0.06570 D5 2.75782 -0.00077 0.00000 -0.11175 -0.11167 2.64615 D6 0.07510 -0.00061 0.00000 -0.11982 -0.11957 -0.04447 D7 -1.87995 -0.00063 0.00000 -0.12249 -0.12210 -2.00204 D8 -0.33991 -0.00094 0.00000 -0.11163 -0.11176 -0.45168 D9 -3.02264 -0.00078 0.00000 -0.11970 -0.11966 3.14089 D10 1.30550 -0.00079 0.00000 -0.12237 -0.12219 1.18332 D11 -0.05353 0.00039 0.00000 0.09141 0.09131 0.03778 D12 -2.77579 0.00082 0.00000 0.14307 0.14353 -2.63226 D13 1.89132 0.00064 0.00000 0.10255 0.10238 1.99370 D14 3.04915 0.00049 0.00000 0.08476 0.08457 3.13372 D15 0.32689 0.00092 0.00000 0.13642 0.13679 0.46368 D16 -1.28919 0.00074 0.00000 0.09590 0.09564 -1.19355 D17 -0.01271 0.00013 0.00000 0.01662 0.01669 0.00398 D18 2.67533 -0.00025 0.00000 -0.03303 -0.03295 2.64238 D19 -1.86171 0.00011 0.00000 0.00066 0.00035 -1.86136 D20 -2.65917 0.00022 0.00000 0.00188 0.00218 -2.65699 D21 0.02887 -0.00016 0.00000 -0.04778 -0.04746 -0.01859 D22 1.77501 0.00020 0.00000 -0.01409 -0.01415 1.76086 D23 1.84050 0.00002 0.00000 0.02483 0.02519 1.86569 D24 -1.75465 -0.00036 0.00000 -0.02483 -0.02445 -1.77909 D25 -0.00850 0.00000 0.00000 0.00886 0.00886 0.00036 D26 -1.18205 0.00011 0.00000 0.00808 0.00716 -1.17489 D27 3.05323 0.00017 0.00000 0.00687 0.00562 3.05885 D28 0.94338 0.00010 0.00000 0.00391 0.00275 0.94612 D29 0.92325 0.00014 0.00000 0.01308 0.01317 0.93641 D30 -1.12466 0.00020 0.00000 0.01187 0.01163 -1.11303 D31 3.04868 0.00013 0.00000 0.00891 0.00875 3.05743 D32 -3.12313 0.00002 0.00000 -0.00239 -0.00180 -3.12492 D33 1.11216 0.00008 0.00000 -0.00361 -0.00334 1.10882 D34 -0.99769 0.00001 0.00000 -0.00656 -0.00622 -1.00391 D35 1.19844 -0.00022 0.00000 -0.02495 -0.02404 1.17440 D36 -3.03894 -0.00027 0.00000 -0.02052 -0.01925 -3.05819 D37 -0.92820 -0.00013 0.00000 -0.01905 -0.01802 -0.94622 D38 3.14010 -0.00015 0.00000 -0.01727 -0.01775 3.12235 D39 -1.09728 -0.00020 0.00000 -0.01284 -0.01296 -1.11023 D40 1.01346 -0.00006 0.00000 -0.01136 -0.01173 1.00173 D41 -0.90825 -0.00027 0.00000 -0.02776 -0.02773 -0.93598 D42 1.13755 -0.00032 0.00000 -0.02332 -0.02293 1.11462 D43 -3.03489 -0.00018 0.00000 -0.02185 -0.02170 -3.05660 D44 1.18843 0.00012 0.00000 0.00665 0.00675 1.19518 D45 -0.97587 0.00026 0.00000 0.01120 0.01127 -0.96460 D46 -2.99157 0.00029 0.00000 0.01380 0.01384 -2.97772 D47 2.96193 -0.00005 0.00000 -0.00641 -0.00638 2.95556 D48 0.79763 0.00008 0.00000 -0.00186 -0.00185 0.79578 D49 -1.21807 0.00012 0.00000 0.00075 0.00072 -1.21735 D50 -0.55927 0.00002 0.00000 0.00088 0.00089 -0.55838 D51 -2.72358 0.00016 0.00000 0.00544 0.00542 -2.71816 D52 1.54391 0.00019 0.00000 0.00804 0.00798 1.55190 D53 -1.14745 0.00021 0.00000 0.00268 0.00298 -1.14447 D54 1.81229 0.00037 0.00000 0.00712 0.00737 1.81966 D55 -2.95017 0.00011 0.00000 0.00928 0.00935 -2.94082 D56 0.00957 0.00027 0.00000 0.01373 0.01374 0.02331 D57 0.58712 -0.00001 0.00000 -0.00131 -0.00124 0.58588 D58 -2.73633 0.00015 0.00000 0.00314 0.00315 -2.73318 D59 0.96817 -0.00004 0.00000 -0.00703 -0.00710 0.96107 D60 2.98510 -0.00007 0.00000 -0.01103 -0.01111 2.97398 D61 -1.19305 0.00000 0.00000 -0.00595 -0.00602 -1.19907 D62 -0.82982 0.00036 0.00000 0.04556 0.04578 -0.78404 D63 1.18710 0.00032 0.00000 0.04156 0.04177 1.22888 D64 -2.99104 0.00039 0.00000 0.04664 0.04686 -2.94418 D65 2.74959 -0.00026 0.00000 -0.04139 -0.04157 2.70802 D66 -1.51668 -0.00030 0.00000 -0.04539 -0.04558 -1.56225 D67 0.58837 -0.00023 0.00000 -0.04031 -0.04049 0.54788 D68 -1.79647 -0.00055 0.00000 -0.02694 -0.02710 -1.82358 D69 1.15238 -0.00025 0.00000 0.00096 0.00063 1.15301 D70 0.03527 -0.00066 0.00000 -0.07857 -0.07854 -0.04327 D71 2.98412 -0.00036 0.00000 -0.05066 -0.05081 2.93332 D72 2.72202 0.00001 0.00000 0.01305 0.01331 2.73533 D73 -0.61231 0.00031 0.00000 0.04096 0.04104 -0.57127 D74 -0.01568 0.00009 0.00000 0.02009 0.02000 0.00433 D75 2.14753 -0.00001 0.00000 0.01919 0.01914 2.16667 D76 -2.10492 0.00005 0.00000 0.01860 0.01858 -2.08634 D77 -2.17934 0.00020 0.00000 0.02401 0.02395 -2.15539 D78 -0.01613 0.00010 0.00000 0.02311 0.02309 0.00696 D79 2.01460 0.00016 0.00000 0.02252 0.02253 2.03713 D80 2.07290 0.00010 0.00000 0.02537 0.02533 2.09822 D81 -2.04708 0.00000 0.00000 0.02447 0.02447 -2.02261 D82 -0.01635 0.00006 0.00000 0.02388 0.02390 0.00755 D83 0.01168 -0.00014 0.00000 -0.01956 -0.01945 -0.00776 D84 -2.94906 -0.00029 0.00000 -0.02324 -0.02308 -2.97214 D85 2.96154 0.00014 0.00000 0.00733 0.00740 2.96894 D86 0.00080 0.00000 0.00000 0.00366 0.00376 0.00456 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.266290 0.001800 NO RMS Displacement 0.032739 0.001200 NO Predicted change in Energy=-1.324685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.176123 -0.000451 -0.212302 2 6 0 1.460801 1.139778 0.204928 3 8 0 1.928942 2.220381 -0.117977 4 6 0 1.464265 -1.140314 0.211975 5 8 0 1.937395 -2.221809 -0.100164 6 6 0 0.288299 0.702086 1.009279 7 1 0 -0.126864 1.344565 1.788794 8 6 0 0.287671 -0.703729 1.011290 9 1 0 -0.114226 -1.341154 1.801677 10 6 0 -1.323618 -1.361014 -0.288508 11 6 0 -1.322136 1.362670 -0.291241 12 1 0 -1.150251 2.445797 -0.177935 13 1 0 -1.163401 -2.447156 -0.184228 14 6 0 -2.399037 0.765700 0.554174 15 1 0 -2.316641 1.149184 1.607491 16 1 0 -3.386889 1.137909 0.157987 17 6 0 -2.401980 -0.763719 0.553140 18 1 0 -2.328334 -1.147288 1.607277 19 1 0 -3.386737 -1.134262 0.149610 20 6 0 -0.882405 0.700263 -1.437580 21 1 0 -0.397606 1.257921 -2.255203 22 6 0 -0.887463 -0.700472 -1.438678 23 1 0 -0.402712 -1.259213 -2.255405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409216 0.000000 3 O 2.236536 1.221117 0.000000 4 C 1.409270 2.280106 3.408676 0.000000 5 O 2.236961 3.408884 4.442234 1.221030 0.000000 6 C 2.355781 1.487722 2.503525 2.326592 3.535470 7 H 3.334247 2.251944 2.937545 3.345545 4.533029 8 C 2.357547 2.329157 3.538281 1.487912 2.502296 9 H 3.331561 3.344449 4.532564 2.249249 2.932866 10 C 3.755679 3.774975 4.840932 2.841036 3.377965 11 C 3.755283 2.835596 3.366778 3.779178 4.848664 12 H 4.129174 2.944463 3.088015 4.455100 5.596977 13 H 4.139997 4.461387 5.599364 2.961324 3.110110 14 C 4.701762 3.893618 4.615115 4.321469 5.306412 15 H 4.981790 4.029434 4.706344 4.635139 5.690035 16 H 5.690350 4.847918 5.431939 5.359749 6.300980 17 C 4.703988 4.320374 5.302088 3.899496 4.624176 18 H 4.991617 4.642715 5.695797 4.041129 4.718728 19 H 5.688754 5.354713 6.291397 4.851407 5.439809 20 C 3.368516 2.895103 3.457713 3.408169 4.275331 21 H 3.518668 3.085430 3.302558 3.912168 4.712212 22 C 3.373364 3.406216 4.267057 2.906672 3.476479 23 H 3.522662 3.909103 4.702424 3.096402 3.323816 6 7 8 9 10 6 C 0.000000 7 H 1.092146 0.000000 8 C 1.405816 2.229767 0.000000 9 H 2.228172 2.685779 1.092037 0.000000 10 C 2.922142 3.614908 2.172039 2.414932 0.000000 11 C 2.172838 2.399073 2.925418 3.626295 2.723687 12 H 2.553317 2.475491 3.660790 4.396954 3.812360 13 H 3.667372 4.398224 2.564062 2.503564 1.102836 14 C 2.726342 2.649932 3.096220 3.348949 2.527756 15 H 2.709882 2.205939 3.251335 3.330183 3.298787 16 H 3.797585 3.651028 4.197875 4.422420 3.271248 17 C 3.097458 3.338840 2.729052 2.669475 1.492648 18 H 3.259533 3.329978 2.719454 2.231065 2.156185 19 H 4.197272 4.411154 3.798569 3.671711 2.121279 20 C 2.712502 3.375715 3.055688 3.905159 2.400813 21 H 3.381754 4.053976 3.871388 4.826362 3.403558 22 C 3.056482 3.895801 2.717221 3.392384 1.396223 23 H 3.870705 4.817811 3.384744 4.068152 2.174193 11 12 13 14 15 11 C 0.000000 12 H 1.102518 0.000000 13 H 3.814633 4.892974 0.000000 14 C 1.493592 2.217696 3.520579 0.000000 15 H 2.154019 2.495879 4.180176 1.123977 0.000000 16 H 2.124978 2.612655 4.232458 1.127545 1.801838 17 C 2.529935 3.521687 2.216247 1.529421 2.185894 18 H 3.304043 4.181521 2.501242 2.184845 2.296502 19 H 3.269801 4.233908 2.603528 2.179238 2.912842 20 C 1.395077 2.169178 3.399426 2.504304 3.395735 21 H 2.173218 2.508499 4.313116 3.484338 4.314501 22 C 2.400440 3.399638 2.168107 2.899306 3.839651 23 H 3.402581 4.312980 2.505919 3.997415 4.938164 16 17 18 19 20 16 H 0.000000 17 C 2.177701 0.000000 18 H 2.905702 1.124168 0.000000 19 H 2.272186 1.126892 1.801438 0.000000 20 C 3.001635 2.900916 3.843867 3.486593 0.000000 21 H 3.843658 3.998916 4.942822 4.521124 1.102053 22 C 3.489429 2.503018 3.399058 2.992858 1.400745 23 H 4.525038 3.482889 4.317506 3.834594 2.176808 21 22 23 21 H 0.000000 22 C 2.177608 0.000000 23 H 2.517139 1.101916 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.186494 -0.004084 0.174868 2 6 0 1.463458 -1.141446 -0.236857 3 8 0 1.934131 -2.224105 0.075303 4 6 0 1.470827 1.138647 -0.235042 5 8 0 1.950136 2.218100 0.074730 6 6 0 0.280692 -0.698601 -1.023158 7 1 0 -0.146361 -1.337303 -1.799346 8 6 0 0.282505 0.707210 -1.019667 9 1 0 -0.129187 1.348420 -1.801910 10 6 0 -1.309460 1.362122 0.304904 11 6 0 -1.312723 -1.361552 0.296975 12 1 0 -1.144327 -2.444515 0.177065 13 1 0 -1.148797 2.448390 0.202658 14 6 0 -2.400186 -0.759431 -0.531089 15 1 0 -2.333068 -1.138911 -1.586937 16 1 0 -3.383106 -1.131513 -0.122701 17 6 0 -2.400429 0.769975 -0.524039 18 1 0 -2.340726 1.157559 -1.577588 19 1 0 -3.378848 1.140604 -0.105449 20 6 0 -0.855985 -0.704405 1.439686 21 1 0 -0.360882 -1.266096 2.248324 22 6 0 -0.858569 0.696322 1.446327 23 1 0 -0.361566 1.251023 2.258432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541040 0.8544973 0.6486484 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1093502462 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.510782386956E-01 A.U. after 15 cycles Convg = 0.5388D-08 -V/T = 0.9989 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 8 -0.001674988 -0.000193533 -0.004493090 2 6 0.003469578 0.001020398 0.003250309 3 8 -0.000859504 -0.001398053 -0.000317446 4 6 0.003492084 -0.001464062 0.002958914 5 8 -0.000659938 0.001334085 -0.000581601 6 6 -0.000768550 -0.000439321 0.000163485 7 1 0.000034469 0.000816068 0.000092625 8 6 0.000210630 0.001246881 0.000315098 9 1 -0.001000123 -0.001073695 -0.000457613 10 6 -0.000289449 0.003787147 -0.003809456 11 6 -0.000460786 -0.004392970 -0.002375183 12 1 -0.001037604 -0.000304675 -0.000611692 13 1 -0.000462334 0.000623339 -0.000043178 14 6 0.001009817 -0.002260480 -0.001658243 15 1 -0.000148743 -0.000803611 -0.001046564 16 1 0.001123519 -0.000827688 0.000156406 17 6 0.001525002 0.002896840 -0.000900419 18 1 0.000147067 0.000677542 -0.001277203 19 1 0.000558893 0.000957873 0.000146480 20 6 -0.002282826 0.000499714 0.003831156 21 1 -0.000334796 -0.000925767 0.000783319 22 6 -0.001031700 -0.000580283 0.005220516 23 1 -0.000559720 0.000804252 0.000653380 ------------------------------------------------------------------- Cartesian Forces: Max 0.005220516 RMS 0.001769998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006639615 RMS 0.001078525 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08701 0.00682 0.00752 0.00838 0.01033 Eigenvalues --- 0.01166 0.01876 0.02139 0.02211 0.02385 Eigenvalues --- 0.02503 0.02922 0.03187 0.03553 0.03779 Eigenvalues --- 0.04049 0.04944 0.05037 0.05120 0.05374 Eigenvalues --- 0.06236 0.07016 0.07318 0.07463 0.08259 Eigenvalues --- 0.08680 0.08704 0.08769 0.09842 0.10907 Eigenvalues --- 0.11451 0.13040 0.13158 0.14930 0.15729 Eigenvalues --- 0.15765 0.20159 0.22130 0.24978 0.24989 Eigenvalues --- 0.27249 0.30154 0.31041 0.31091 0.31326 Eigenvalues --- 0.31409 0.31749 0.32249 0.33358 0.33457 Eigenvalues --- 0.33622 0.33694 0.33839 0.34277 0.34284 Eigenvalues --- 0.34395 0.37866 0.41043 0.43154 0.46971 Eigenvalues --- 0.50938 0.94883 0.94948 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 0.58777 0.54425 -0.16507 -0.16064 -0.15709 D18 D20 D12 D57 D50 1 0.14114 -0.13258 -0.11407 -0.11192 0.10951 RFO step: Lambda0=1.259199774D-04 Lambda=-9.37319527D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01172398 RMS(Int)= 0.00036778 Iteration 2 RMS(Cart)= 0.00032979 RMS(Int)= 0.00013620 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00013620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66303 0.00023 0.00000 0.00008 0.00006 2.66309 R2 2.66313 -0.00003 0.00000 -0.00013 -0.00011 2.66302 R3 2.30758 -0.00148 0.00000 -0.00097 -0.00097 2.30660 R4 2.81139 0.00104 0.00000 0.00272 0.00269 2.81408 R5 2.30741 -0.00129 0.00000 -0.00077 -0.00077 2.30664 R6 2.81175 0.00153 0.00000 0.00233 0.00235 2.81410 R7 2.06386 0.00053 0.00000 0.00158 0.00158 2.06544 R8 2.65661 -0.00075 0.00000 0.00711 0.00708 2.66369 R9 4.10607 0.00133 0.00000 -0.02666 -0.02667 4.07939 R10 2.06365 0.00066 0.00000 0.00151 0.00151 2.06516 R11 4.10456 0.00034 0.00000 -0.01677 -0.01677 4.08778 R12 2.08406 -0.00069 0.00000 -0.00102 -0.00102 2.08303 R13 2.82070 -0.00289 0.00000 -0.00432 -0.00430 2.81640 R14 2.63848 -0.00664 0.00000 -0.00447 -0.00450 2.63398 R15 2.08346 -0.00052 0.00000 -0.00037 -0.00037 2.08309 R16 2.82248 -0.00352 0.00000 -0.00566 -0.00561 2.81687 R17 2.63631 -0.00585 0.00000 -0.00220 -0.00222 2.63410 R18 2.12401 -0.00127 0.00000 -0.00267 -0.00267 2.12133 R19 2.13075 -0.00131 0.00000 -0.00269 -0.00269 2.12806 R20 2.89019 -0.00518 0.00000 -0.01221 -0.01213 2.87806 R21 2.12437 -0.00142 0.00000 -0.00301 -0.00301 2.12136 R22 2.12952 -0.00086 0.00000 -0.00148 -0.00148 2.12804 R23 2.08258 -0.00120 0.00000 -0.00241 -0.00241 2.08016 R24 2.64702 -0.00301 0.00000 -0.00822 -0.00828 2.63875 R25 2.08232 -0.00114 0.00000 -0.00220 -0.00220 2.08012 A1 1.88484 -0.00051 0.00000 0.00059 -0.00036 1.88448 A2 2.02988 -0.00048 0.00000 -0.00184 -0.00169 2.02819 A3 1.89872 0.00058 0.00000 0.00485 0.00398 1.90271 A4 2.35387 -0.00005 0.00000 -0.00174 -0.00159 2.35228 A5 2.03053 -0.00060 0.00000 -0.00228 -0.00221 2.02833 A6 1.90058 0.00027 0.00000 0.00318 0.00237 1.90295 A7 2.35129 0.00039 0.00000 0.00054 0.00062 2.35191 A8 2.10879 -0.00010 0.00000 -0.00315 -0.00301 2.10578 A9 1.87059 -0.00025 0.00000 -0.00282 -0.00310 1.86750 A10 1.74272 0.00072 0.00000 0.00049 0.00063 1.74335 A11 2.19824 0.00038 0.00000 0.00281 0.00289 2.20114 A12 1.53740 0.00028 0.00000 0.00734 0.00729 1.54469 A13 1.88026 -0.00103 0.00000 -0.00202 -0.00202 1.87823 A14 1.86743 0.00002 0.00000 -0.00004 -0.00031 1.86712 A15 2.10432 -0.00011 0.00000 0.00020 0.00029 2.10460 A16 1.74807 0.00035 0.00000 -0.00289 -0.00274 1.74533 A17 2.19555 0.00032 0.00000 0.00554 0.00561 2.20116 A18 1.87768 -0.00066 0.00000 -0.00111 -0.00111 1.87657 A19 1.55427 -0.00012 0.00000 -0.00692 -0.00695 1.54732 A20 1.70487 -0.00050 0.00000 0.00303 0.00304 1.70792 A21 1.64829 0.00067 0.00000 0.00637 0.00633 1.65461 A22 1.68914 0.00012 0.00000 -0.00041 -0.00036 1.68878 A23 2.03280 0.00025 0.00000 -0.00252 -0.00250 2.03030 A24 2.09260 0.00030 0.00000 0.00134 0.00130 2.09389 A25 2.09539 -0.00066 0.00000 -0.00216 -0.00219 2.09320 A26 1.69271 -0.00014 0.00000 0.01354 0.01357 1.70628 A27 1.64496 0.00077 0.00000 0.01019 0.01015 1.65511 A28 1.68489 -0.00003 0.00000 0.00517 0.00524 1.69013 A29 2.03409 0.00014 0.00000 -0.00377 -0.00392 2.03017 A30 2.09644 0.00022 0.00000 -0.00230 -0.00250 2.09394 A31 2.09739 -0.00057 0.00000 -0.00408 -0.00420 2.09319 A32 1.91901 0.00018 0.00000 0.00262 0.00261 1.92163 A33 1.87639 0.00011 0.00000 0.00002 0.00002 1.87641 A34 1.98307 0.00004 0.00000 -0.00135 -0.00135 1.98172 A35 1.85551 0.00017 0.00000 0.00134 0.00133 1.85684 A36 1.91980 0.00001 0.00000 -0.00096 -0.00095 1.91884 A37 1.90517 -0.00050 0.00000 -0.00150 -0.00151 1.90367 A38 1.98138 0.00031 0.00000 0.00053 0.00050 1.98189 A39 1.92290 -0.00006 0.00000 -0.00070 -0.00069 1.92221 A40 1.87322 0.00019 0.00000 0.00224 0.00224 1.87546 A41 1.91818 0.00007 0.00000 0.00072 0.00073 1.91891 A42 1.90789 -0.00076 0.00000 -0.00430 -0.00429 1.90359 A43 1.85546 0.00025 0.00000 0.00156 0.00155 1.85702 A44 2.10368 0.00016 0.00000 0.00147 0.00145 2.10513 A45 2.06499 0.00040 0.00000 -0.00183 -0.00181 2.06318 A46 2.10252 -0.00053 0.00000 -0.00074 -0.00077 2.10175 A47 2.06414 0.00050 0.00000 -0.00114 -0.00113 2.06301 A48 2.10378 0.00004 0.00000 0.00142 0.00141 2.10519 A49 2.10140 -0.00045 0.00000 0.00016 0.00014 2.10154 D1 -3.10809 -0.00006 0.00000 -0.04425 -0.04425 3.13085 D2 0.06810 -0.00141 0.00000 -0.07467 -0.07471 -0.00661 D3 3.11208 0.00006 0.00000 0.03924 0.03925 -3.13185 D4 -0.06570 0.00137 0.00000 0.07252 0.07248 0.00677 D5 2.64615 0.00107 0.00000 0.04293 0.04293 2.68908 D6 -0.04447 0.00091 0.00000 0.04835 0.04836 0.00389 D7 -2.00204 0.00183 0.00000 0.05124 0.05128 -1.95076 D8 -0.45168 -0.00063 0.00000 0.00441 0.00439 -0.44729 D9 3.14089 -0.00079 0.00000 0.00982 0.00982 -3.13247 D10 1.18332 0.00013 0.00000 0.01272 0.01275 1.19606 D11 0.03778 -0.00077 0.00000 -0.04212 -0.04212 -0.00434 D12 -2.63226 -0.00130 0.00000 -0.05442 -0.05435 -2.68661 D13 1.99370 -0.00134 0.00000 -0.04451 -0.04453 1.94917 D14 3.13372 0.00085 0.00000 -0.00021 -0.00022 3.13350 D15 0.46368 0.00032 0.00000 -0.01250 -0.01245 0.45123 D16 -1.19355 0.00028 0.00000 -0.00260 -0.00263 -1.19617 D17 0.00398 -0.00009 0.00000 -0.00373 -0.00371 0.00026 D18 2.64238 0.00032 0.00000 0.00741 0.00740 2.64978 D19 -1.86136 -0.00021 0.00000 0.00001 -0.00003 -1.86139 D20 -2.65699 -0.00008 0.00000 0.00415 0.00420 -2.65279 D21 -0.01859 0.00032 0.00000 0.01529 0.01532 -0.00327 D22 1.76086 -0.00021 0.00000 0.00789 0.00788 1.76874 D23 1.86569 0.00019 0.00000 -0.00522 -0.00516 1.86053 D24 -1.77909 0.00059 0.00000 0.00592 0.00595 -1.77314 D25 0.00036 0.00006 0.00000 -0.00148 -0.00148 -0.00113 D26 -1.17489 -0.00020 0.00000 -0.00424 -0.00439 -1.17928 D27 3.05885 -0.00046 0.00000 -0.00420 -0.00441 3.05444 D28 0.94612 -0.00001 0.00000 -0.00267 -0.00286 0.94327 D29 0.93641 -0.00021 0.00000 -0.00608 -0.00606 0.93035 D30 -1.11303 -0.00046 0.00000 -0.00604 -0.00608 -1.11911 D31 3.05743 -0.00002 0.00000 -0.00450 -0.00452 3.05290 D32 -3.12492 0.00010 0.00000 -0.00072 -0.00063 -3.12555 D33 1.10882 -0.00015 0.00000 -0.00068 -0.00065 1.10817 D34 -1.00391 0.00029 0.00000 0.00086 0.00091 -1.00300 D35 1.17440 0.00011 0.00000 0.00664 0.00679 1.18118 D36 -3.05819 0.00042 0.00000 0.00577 0.00597 -3.05222 D37 -0.94622 -0.00011 0.00000 0.00468 0.00485 -0.94137 D38 3.12235 0.00007 0.00000 0.00505 0.00498 3.12733 D39 -1.11023 0.00038 0.00000 0.00418 0.00415 -1.10608 D40 1.00173 -0.00016 0.00000 0.00309 0.00304 1.00477 D41 -0.93598 0.00022 0.00000 0.00808 0.00808 -0.92790 D42 1.11462 0.00053 0.00000 0.00720 0.00725 1.12188 D43 -3.05660 -0.00001 0.00000 0.00611 0.00614 -3.05046 D44 1.19518 0.00063 0.00000 -0.00145 -0.00143 1.19375 D45 -0.96460 0.00036 0.00000 -0.00224 -0.00223 -0.96683 D46 -2.97772 -0.00001 0.00000 -0.00496 -0.00496 -2.98268 D47 2.95556 0.00046 0.00000 0.00486 0.00486 2.96042 D48 0.79578 0.00019 0.00000 0.00407 0.00406 0.79984 D49 -1.21735 -0.00018 0.00000 0.00134 0.00133 -1.21602 D50 -0.55838 0.00021 0.00000 -0.00441 -0.00440 -0.56278 D51 -2.71816 -0.00006 0.00000 -0.00520 -0.00520 -2.72337 D52 1.55190 -0.00043 0.00000 -0.00792 -0.00793 1.54397 D53 -1.14447 -0.00099 0.00000 -0.00393 -0.00389 -1.14836 D54 1.81966 -0.00049 0.00000 -0.00121 -0.00117 1.81848 D55 -2.94082 -0.00055 0.00000 -0.00760 -0.00759 -2.94841 D56 0.02331 -0.00004 0.00000 -0.00487 -0.00488 0.01844 D57 0.58588 -0.00027 0.00000 0.00285 0.00285 0.58873 D58 -2.73318 0.00023 0.00000 0.00557 0.00557 -2.72761 D59 0.96107 -0.00028 0.00000 0.00286 0.00285 0.96392 D60 2.97398 0.00008 0.00000 0.00582 0.00581 2.97979 D61 -1.19907 -0.00045 0.00000 0.00309 0.00308 -1.19599 D62 -0.78404 -0.00054 0.00000 -0.01712 -0.01709 -0.80113 D63 1.22888 -0.00019 0.00000 -0.01416 -0.01413 1.21474 D64 -2.94418 -0.00072 0.00000 -0.01688 -0.01686 -2.96104 D65 2.70802 0.00005 0.00000 0.01433 0.01431 2.72233 D66 -1.56225 0.00040 0.00000 0.01729 0.01727 -1.54499 D67 0.54788 -0.00013 0.00000 0.01457 0.01454 0.56242 D68 -1.82358 0.00046 0.00000 0.00544 0.00541 -1.81816 D69 1.15301 0.00064 0.00000 -0.00213 -0.00219 1.15082 D70 -0.04327 0.00032 0.00000 0.02407 0.02407 -0.01920 D71 2.93332 0.00050 0.00000 0.01649 0.01647 2.94979 D72 2.73533 -0.00031 0.00000 -0.00882 -0.00879 2.72654 D73 -0.57127 -0.00013 0.00000 -0.01640 -0.01638 -0.58766 D74 0.00433 -0.00002 0.00000 -0.00433 -0.00434 -0.00002 D75 2.16667 0.00017 0.00000 -0.00431 -0.00432 2.16236 D76 -2.08634 0.00007 0.00000 -0.00450 -0.00450 -2.09085 D77 -2.15539 -0.00029 0.00000 -0.00605 -0.00606 -2.16144 D78 0.00696 -0.00009 0.00000 -0.00603 -0.00603 0.00093 D79 2.03713 -0.00020 0.00000 -0.00622 -0.00622 2.03091 D80 2.09822 -0.00021 0.00000 -0.00625 -0.00626 2.09197 D81 -2.02261 -0.00001 0.00000 -0.00623 -0.00623 -2.02884 D82 0.00755 -0.00012 0.00000 -0.00642 -0.00642 0.00114 D83 -0.00776 0.00015 0.00000 0.00709 0.00709 -0.00067 D84 -2.97214 -0.00040 0.00000 0.00423 0.00425 -2.96789 D85 2.96894 0.00040 0.00000 -0.00027 -0.00027 2.96866 D86 0.00456 -0.00016 0.00000 -0.00312 -0.00312 0.00144 Item Value Threshold Converged? Maximum Force 0.006640 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.099308 0.001800 NO RMS Displacement 0.011693 0.001200 NO Predicted change in Energy=-4.219841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.141903 0.000472 -0.264854 2 6 0 1.460970 1.140430 0.207170 3 8 0 1.933949 2.220296 -0.109137 4 6 0 1.462455 -1.139354 0.209510 5 8 0 1.936093 -2.219364 -0.105396 6 6 0 0.286921 0.705224 1.013247 7 1 0 -0.121838 1.349978 1.795435 8 6 0 0.287618 -0.704339 1.014563 9 1 0 -0.117878 -1.347971 1.799166 10 6 0 -1.317532 -1.357512 -0.280091 11 6 0 -1.313278 1.356490 -0.281087 12 1 0 -1.156168 2.442596 -0.177154 13 1 0 -1.163239 -2.443887 -0.175044 14 6 0 -2.397775 0.762895 0.551660 15 1 0 -2.329207 1.145974 1.604605 16 1 0 -3.379796 1.132182 0.142501 17 6 0 -2.400007 -0.760108 0.552118 18 1 0 -2.333540 -1.142833 1.605339 19 1 0 -3.382657 -1.126680 0.142056 20 6 0 -0.877390 0.696470 -1.428842 21 1 0 -0.391520 1.252765 -2.245036 22 6 0 -0.879964 -0.699893 -1.428508 23 1 0 -0.394924 -1.258159 -2.243820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409248 0.000000 3 O 2.234975 1.220602 0.000000 4 C 1.409210 2.279786 3.407506 0.000000 5 O 2.235052 3.407588 4.439663 1.220623 0.000000 6 C 2.360333 1.489146 2.503576 2.330309 3.538975 7 H 3.345218 2.252061 2.934470 3.349914 4.537449 8 C 2.360516 2.330625 3.539294 1.489158 2.503414 9 H 3.344411 3.349531 4.536976 2.251218 2.933510 10 C 3.716455 3.767919 4.837568 2.831189 3.370369 11 C 3.711781 2.825160 3.364553 3.764919 4.834875 12 H 4.104745 2.948348 3.098850 4.453882 5.594739 13 H 4.111802 4.458687 5.599243 2.957018 3.108235 14 C 4.675111 3.892444 4.617847 4.317059 5.301699 15 H 4.979746 4.039591 4.718642 4.641737 5.695822 16 H 5.651182 4.841205 5.429844 5.348997 6.289117 17 C 4.677058 4.317196 5.301250 3.896130 4.622069 18 H 4.983408 4.643972 5.697502 4.044494 4.723908 19 H 5.653035 5.348341 6.287420 4.845598 5.435466 20 C 3.309896 2.888177 3.459378 3.395486 4.262545 21 H 3.450738 3.075330 3.302422 3.896698 4.695906 22 C 3.313047 3.397382 4.264546 2.891912 3.462600 23 H 3.454844 3.899349 4.698954 3.079415 3.306118 6 7 8 9 10 6 C 0.000000 7 H 1.092983 0.000000 8 C 1.409563 2.235539 0.000000 9 H 2.235429 2.697955 1.092837 0.000000 10 C 2.915796 3.614969 2.163162 2.400535 0.000000 11 C 2.158723 2.394059 2.913519 3.615321 2.714005 12 H 2.553042 2.480879 3.661681 4.399124 3.804925 13 H 3.664955 4.400082 2.558550 2.488235 1.102294 14 C 2.724699 2.659236 3.094898 3.348128 2.520885 15 H 2.718104 2.224975 3.258770 3.338801 3.292872 16 H 3.792796 3.659770 4.193236 4.419933 3.260382 17 C 3.095064 3.344901 2.727691 2.666238 1.490374 18 H 3.260782 3.337944 2.722455 2.233564 2.152488 19 H 4.192928 4.415930 3.796124 3.667937 2.120432 20 C 2.705457 3.375485 3.047907 3.895721 2.394201 21 H 3.372906 4.050628 3.862185 4.816044 3.395888 22 C 3.049285 3.894938 2.707741 3.379151 1.393840 23 H 3.863712 4.815864 3.374854 4.053463 2.171937 11 12 13 14 15 11 C 0.000000 12 H 1.102321 0.000000 13 H 3.804815 4.886489 0.000000 14 C 1.490623 2.212274 3.512211 0.000000 15 H 2.152269 2.496380 4.172977 1.122562 0.000000 16 H 2.121376 2.600747 4.219269 1.126121 1.800465 17 C 2.520952 3.512305 2.212119 1.523005 2.178507 18 H 3.293349 4.173582 2.496419 2.178569 2.288811 19 H 3.259986 4.218872 2.600269 2.169852 2.900649 20 C 1.393903 2.166425 3.393459 2.497673 3.392879 21 H 2.171979 2.505299 4.306467 3.476570 4.311122 22 C 2.394378 3.393732 2.166318 2.892156 3.835011 23 H 3.395892 4.306529 2.505214 3.988832 4.932716 16 17 18 19 20 16 H 0.000000 17 C 2.169916 0.000000 18 H 2.900041 1.122573 0.000000 19 H 2.258864 1.126110 1.800584 0.000000 20 C 2.986804 2.892090 3.835318 3.473897 0.000000 21 H 3.826835 3.988703 4.933125 4.506314 1.100775 22 C 3.474727 2.497406 3.393126 2.985346 1.396366 23 H 4.507519 3.476447 4.311329 3.825734 2.171990 21 22 23 21 H 0.000000 22 C 2.172135 0.000000 23 H 2.510927 1.100754 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.155053 0.000187 0.214086 2 6 0 1.465311 -1.139743 -0.245041 3 8 0 1.944684 -2.219623 0.061441 4 6 0 1.466140 1.140043 -0.246351 5 8 0 1.945565 2.220039 0.059720 6 6 0 0.275584 -0.704492 -1.027767 7 1 0 -0.148243 -1.349000 -1.802100 8 6 0 0.275877 0.705072 -1.028442 9 1 0 -0.145080 1.348952 -1.804654 10 6 0 -1.303784 1.357205 0.297704 11 6 0 -1.298784 -1.356795 0.297356 12 1 0 -1.143449 -2.442810 0.189861 13 1 0 -1.151869 2.443671 0.190159 14 6 0 -2.399542 -0.763118 -0.513716 15 1 0 -2.351506 -1.145696 -1.567979 16 1 0 -3.373262 -1.132865 -0.085574 17 6 0 -2.402191 0.759884 -0.513422 18 1 0 -2.356466 1.143110 -1.567565 19 1 0 -3.376718 1.125995 -0.084024 20 6 0 -0.840678 -0.697182 1.436660 21 1 0 -0.338767 -1.253717 2.242924 22 6 0 -0.843632 0.699181 1.437025 23 1 0 -0.342866 1.257206 2.242941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574554 0.8595524 0.6518248 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7221630584 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514934495532E-01 A.U. after 14 cycles Convg = 0.8731D-08 -V/T = 0.9989 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 8 -0.000235025 0.000032544 0.000236384 2 6 0.000048623 -0.000301212 -0.000105728 3 8 0.000065626 -0.000049698 0.000167149 4 6 -0.000209420 0.000153296 -0.000259464 5 8 0.000126737 0.000098050 0.000200194 6 6 -0.000274740 -0.000683294 -0.000281947 7 1 0.000402547 -0.000044154 0.000181580 8 6 -0.000083015 0.000708141 -0.000300347 9 1 0.000079368 -0.000005884 0.000020274 10 6 0.000605253 0.000371704 0.000141531 11 6 0.000343286 -0.000353852 0.000110714 12 1 -0.000246882 0.000087411 -0.000182364 13 1 -0.000169591 -0.000044211 -0.000100297 14 6 -0.000156375 0.000103339 -0.000114830 15 1 0.000031603 -0.000017322 -0.000072051 16 1 0.000040397 -0.000001683 -0.000068350 17 6 -0.000161345 -0.000067139 -0.000056612 18 1 0.000095323 0.000018685 -0.000106325 19 1 -0.000032789 -0.000001216 -0.000028037 20 6 -0.000102372 0.000737999 0.000290179 21 1 -0.000142057 -0.000139369 -0.000078420 22 6 0.000163809 -0.000723205 0.000520807 23 1 -0.000188962 0.000121071 -0.000114040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737999 RMS 0.000254957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000625947 RMS 0.000112336 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 1 2 3 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07732 0.00647 0.00728 0.00817 0.01037 Eigenvalues --- 0.01313 0.01787 0.02140 0.02230 0.02435 Eigenvalues --- 0.02567 0.02928 0.03173 0.03550 0.03784 Eigenvalues --- 0.04071 0.04778 0.04930 0.05125 0.05352 Eigenvalues --- 0.06257 0.07019 0.07290 0.07413 0.08240 Eigenvalues --- 0.08682 0.08693 0.08738 0.09825 0.10834 Eigenvalues --- 0.11436 0.13007 0.13100 0.14903 0.15615 Eigenvalues --- 0.15750 0.20144 0.22117 0.24998 0.25013 Eigenvalues --- 0.27261 0.30132 0.31041 0.31092 0.31326 Eigenvalues --- 0.31410 0.31760 0.32267 0.33374 0.33457 Eigenvalues --- 0.33639 0.33694 0.33853 0.34266 0.34278 Eigenvalues --- 0.34444 0.37823 0.41089 0.43175 0.46858 Eigenvalues --- 0.53380 0.94884 0.94960 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 -0.58384 -0.57000 0.15920 0.14033 0.13908 D18 D20 D57 D50 D73 1 -0.12787 0.12687 0.11176 -0.10953 -0.10830 RFO step: Lambda0=2.897731948D-08 Lambda=-2.41337752D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00313785 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66309 -0.00035 0.00000 -0.00069 -0.00070 2.66240 R2 2.66302 -0.00030 0.00000 -0.00077 -0.00077 2.66226 R3 2.30660 -0.00006 0.00000 -0.00009 -0.00009 2.30652 R4 2.81408 -0.00014 0.00000 -0.00058 -0.00058 2.81349 R5 2.30664 -0.00009 0.00000 -0.00011 -0.00011 2.30653 R6 2.81410 -0.00016 0.00000 -0.00042 -0.00042 2.81368 R7 2.06544 -0.00005 0.00000 -0.00030 -0.00030 2.06514 R8 2.66369 -0.00063 0.00000 -0.00206 -0.00206 2.66162 R9 4.07939 0.00017 0.00000 0.00728 0.00728 4.08668 R10 2.06516 -0.00001 0.00000 0.00008 0.00008 2.06524 R11 4.08778 -0.00025 0.00000 -0.00347 -0.00347 4.08432 R12 2.08303 0.00001 0.00000 0.00006 0.00006 2.08309 R13 2.81640 -0.00006 0.00000 0.00002 0.00002 2.81641 R14 2.63398 -0.00048 0.00000 -0.00105 -0.00105 2.63293 R15 2.08309 0.00003 0.00000 0.00005 0.00005 2.08313 R16 2.81687 -0.00013 0.00000 -0.00051 -0.00051 2.81636 R17 2.63410 -0.00040 0.00000 -0.00121 -0.00121 2.63289 R18 2.12133 -0.00007 0.00000 -0.00026 -0.00026 2.12108 R19 2.12806 -0.00001 0.00000 -0.00006 -0.00006 2.12800 R20 2.87806 -0.00003 0.00000 -0.00008 -0.00008 2.87798 R21 2.12136 -0.00010 0.00000 -0.00034 -0.00034 2.12101 R22 2.12804 0.00004 0.00000 0.00012 0.00012 2.12816 R23 2.08016 -0.00007 0.00000 -0.00027 -0.00027 2.07989 R24 2.63875 0.00030 0.00000 0.00076 0.00076 2.63951 R25 2.08012 -0.00006 0.00000 -0.00018 -0.00018 2.07995 A1 1.88448 -0.00006 0.00000 -0.00041 -0.00041 1.88407 A2 2.02819 0.00001 0.00000 -0.00005 -0.00006 2.02813 A3 1.90271 0.00002 0.00000 0.00028 0.00028 1.90298 A4 2.35228 -0.00002 0.00000 -0.00026 -0.00027 2.35201 A5 2.02833 -0.00005 0.00000 -0.00013 -0.00015 2.02818 A6 1.90295 0.00001 0.00000 -0.00010 -0.00011 1.90284 A7 2.35191 0.00004 0.00000 0.00021 0.00019 2.35210 A8 2.10578 -0.00007 0.00000 -0.00152 -0.00153 2.10426 A9 1.86750 0.00001 0.00000 -0.00017 -0.00017 1.86733 A10 1.74335 0.00007 0.00000 0.00093 0.00093 1.74428 A11 2.20114 -0.00003 0.00000 0.00017 0.00017 2.20131 A12 1.54469 0.00012 0.00000 0.00287 0.00287 1.54756 A13 1.87823 -0.00001 0.00000 -0.00102 -0.00102 1.87722 A14 1.86712 0.00002 0.00000 0.00037 0.00037 1.86749 A15 2.10460 -0.00004 0.00000 -0.00011 -0.00012 2.10449 A16 1.74533 -0.00003 0.00000 -0.00070 -0.00071 1.74463 A17 2.20116 -0.00003 0.00000 0.00021 0.00021 2.20138 A18 1.87657 0.00014 0.00000 0.00125 0.00125 1.87781 A19 1.54732 -0.00003 0.00000 -0.00145 -0.00145 1.54587 A20 1.70792 0.00008 0.00000 0.00086 0.00086 1.70878 A21 1.65461 0.00008 0.00000 0.00090 0.00090 1.65552 A22 1.68878 -0.00004 0.00000 0.00045 0.00045 1.68922 A23 2.03030 -0.00003 0.00000 -0.00055 -0.00055 2.02975 A24 2.09389 0.00001 0.00000 0.00006 0.00006 2.09396 A25 2.09320 -0.00003 0.00000 -0.00036 -0.00036 2.09283 A26 1.70628 0.00017 0.00000 0.00418 0.00418 1.71046 A27 1.65511 0.00006 0.00000 0.00044 0.00044 1.65554 A28 1.69013 -0.00008 0.00000 -0.00056 -0.00056 1.68956 A29 2.03017 -0.00003 0.00000 -0.00060 -0.00060 2.02956 A30 2.09394 -0.00001 0.00000 -0.00023 -0.00023 2.09371 A31 2.09319 -0.00001 0.00000 -0.00071 -0.00071 2.09248 A32 1.92163 -0.00002 0.00000 0.00013 0.00013 1.92176 A33 1.87641 -0.00002 0.00000 -0.00100 -0.00100 1.87541 A34 1.98172 -0.00002 0.00000 0.00011 0.00011 1.98183 A35 1.85684 0.00002 0.00000 0.00058 0.00058 1.85742 A36 1.91884 0.00000 0.00000 0.00010 0.00010 1.91894 A37 1.90367 0.00004 0.00000 0.00008 0.00008 1.90375 A38 1.98189 0.00000 0.00000 -0.00001 -0.00001 1.98187 A39 1.92221 -0.00005 0.00000 -0.00113 -0.00113 1.92109 A40 1.87546 0.00001 0.00000 0.00056 0.00056 1.87602 A41 1.91891 0.00001 0.00000 0.00004 0.00004 1.91896 A42 1.90359 0.00002 0.00000 0.00010 0.00010 1.90369 A43 1.85702 0.00003 0.00000 0.00050 0.00050 1.85751 A44 2.10513 0.00016 0.00000 0.00105 0.00105 2.10618 A45 2.06318 -0.00002 0.00000 -0.00015 -0.00015 2.06303 A46 2.10175 -0.00013 0.00000 -0.00058 -0.00058 2.10117 A47 2.06301 0.00000 0.00000 0.00028 0.00027 2.06329 A48 2.10519 0.00014 0.00000 0.00089 0.00089 2.10608 A49 2.10154 -0.00013 0.00000 -0.00031 -0.00031 2.10123 D1 3.13085 -0.00010 0.00000 -0.01001 -0.01001 3.12084 D2 -0.00661 -0.00002 0.00000 -0.00433 -0.00433 -0.01093 D3 -3.13185 0.00015 0.00000 0.01204 0.01203 -3.11982 D4 0.00677 0.00000 0.00000 0.00417 0.00417 0.01094 D5 2.68908 -0.00016 0.00000 -0.00001 -0.00001 2.68907 D6 0.00389 0.00003 0.00000 0.00283 0.00283 0.00672 D7 -1.95076 0.00002 0.00000 0.00362 0.00362 -1.94714 D8 -0.44729 -0.00005 0.00000 0.00717 0.00717 -0.44011 D9 -3.13247 0.00014 0.00000 0.01001 0.01001 -3.12246 D10 1.19606 0.00012 0.00000 0.01080 0.01080 1.20686 D11 -0.00434 0.00002 0.00000 -0.00239 -0.00240 -0.00673 D12 -2.68661 0.00011 0.00000 -0.00337 -0.00337 -2.68998 D13 1.94917 0.00016 0.00000 -0.00120 -0.00120 1.94797 D14 3.13350 -0.00017 0.00000 -0.01234 -0.01234 3.12117 D15 0.45123 -0.00008 0.00000 -0.01331 -0.01331 0.43792 D16 -1.19617 -0.00002 0.00000 -0.01114 -0.01114 -1.20732 D17 0.00026 -0.00003 0.00000 -0.00026 -0.00026 0.00001 D18 2.64978 -0.00013 0.00000 0.00068 0.00068 2.65046 D19 -1.86139 -0.00007 0.00000 -0.00013 -0.00013 -1.86153 D20 -2.65279 0.00019 0.00000 0.00336 0.00336 -2.64942 D21 -0.00327 0.00008 0.00000 0.00430 0.00430 0.00103 D22 1.76874 0.00015 0.00000 0.00349 0.00349 1.77223 D23 1.86053 0.00005 0.00000 0.00030 0.00030 1.86083 D24 -1.77314 -0.00005 0.00000 0.00124 0.00124 -1.77190 D25 -0.00113 0.00001 0.00000 0.00043 0.00043 -0.00070 D26 -1.17928 0.00001 0.00000 -0.00084 -0.00084 -1.18013 D27 3.05444 0.00001 0.00000 -0.00101 -0.00101 3.05342 D28 0.94327 0.00002 0.00000 -0.00028 -0.00028 0.94299 D29 0.93035 -0.00003 0.00000 -0.00179 -0.00178 0.92857 D30 -1.11911 -0.00004 0.00000 -0.00195 -0.00195 -1.12107 D31 3.05290 -0.00003 0.00000 -0.00122 -0.00122 3.05169 D32 -3.12555 -0.00002 0.00000 -0.00072 -0.00072 -3.12627 D33 1.10817 -0.00003 0.00000 -0.00089 -0.00089 1.10728 D34 -1.00300 -0.00001 0.00000 -0.00016 -0.00015 -1.00315 D35 1.18118 -0.00002 0.00000 -0.00046 -0.00046 1.18072 D36 -3.05222 -0.00002 0.00000 -0.00070 -0.00070 -3.05292 D37 -0.94137 -0.00004 0.00000 -0.00082 -0.00082 -0.94220 D38 3.12733 0.00004 0.00000 0.00004 0.00004 3.12737 D39 -1.10608 0.00004 0.00000 -0.00019 -0.00019 -1.10627 D40 1.00477 0.00002 0.00000 -0.00032 -0.00032 1.00446 D41 -0.92790 0.00002 0.00000 -0.00001 -0.00001 -0.92792 D42 1.12188 0.00002 0.00000 -0.00025 -0.00025 1.12163 D43 -3.05046 0.00001 0.00000 -0.00038 -0.00038 -3.05083 D44 1.19375 -0.00007 0.00000 0.00161 0.00161 1.19537 D45 -0.96683 -0.00004 0.00000 0.00243 0.00243 -0.96440 D46 -2.98268 -0.00005 0.00000 0.00212 0.00212 -2.98056 D47 2.96042 0.00006 0.00000 0.00296 0.00296 2.96338 D48 0.79984 0.00008 0.00000 0.00378 0.00378 0.80362 D49 -1.21602 0.00008 0.00000 0.00347 0.00346 -1.21255 D50 -0.56278 -0.00007 0.00000 0.00062 0.00062 -0.56216 D51 -2.72337 -0.00005 0.00000 0.00144 0.00144 -2.72193 D52 1.54397 -0.00005 0.00000 0.00112 0.00112 1.54509 D53 -1.14836 -0.00002 0.00000 -0.00189 -0.00190 -1.15025 D54 1.81848 0.00008 0.00000 0.00364 0.00364 1.82212 D55 -2.94841 -0.00009 0.00000 -0.00321 -0.00321 -2.95162 D56 0.01844 0.00001 0.00000 0.00233 0.00233 0.02076 D57 0.58873 0.00005 0.00000 -0.00064 -0.00064 0.58808 D58 -2.72761 0.00015 0.00000 0.00489 0.00489 -2.72272 D59 0.96392 0.00010 0.00000 0.00289 0.00289 0.96681 D60 2.97979 0.00011 0.00000 0.00309 0.00309 2.98288 D61 -1.19599 0.00013 0.00000 0.00257 0.00257 -1.19342 D62 -0.80113 -0.00012 0.00000 -0.00195 -0.00195 -0.80308 D63 1.21474 -0.00011 0.00000 -0.00175 -0.00175 1.21299 D64 -2.96104 -0.00009 0.00000 -0.00227 -0.00227 -2.96331 D65 2.72233 0.00005 0.00000 0.00236 0.00236 2.72469 D66 -1.54499 0.00005 0.00000 0.00256 0.00256 -1.54243 D67 0.56242 0.00008 0.00000 0.00204 0.00204 0.56445 D68 -1.81816 -0.00011 0.00000 -0.00417 -0.00417 -1.82234 D69 1.15082 -0.00008 0.00000 -0.00214 -0.00214 1.14868 D70 -0.01920 0.00004 0.00000 0.00036 0.00036 -0.01884 D71 2.94979 0.00007 0.00000 0.00239 0.00239 2.95218 D72 2.72654 -0.00014 0.00000 -0.00419 -0.00419 2.72235 D73 -0.58766 -0.00011 0.00000 -0.00216 -0.00216 -0.58981 D74 -0.00002 0.00001 0.00000 -0.00117 -0.00117 -0.00119 D75 2.16236 -0.00006 0.00000 -0.00263 -0.00263 2.15973 D76 -2.09085 -0.00001 0.00000 -0.00195 -0.00195 -2.09280 D77 -2.16144 0.00005 0.00000 -0.00151 -0.00151 -2.16296 D78 0.00093 -0.00002 0.00000 -0.00296 -0.00296 -0.00204 D79 2.03091 0.00003 0.00000 -0.00228 -0.00228 2.02863 D80 2.09197 0.00000 0.00000 -0.00231 -0.00231 2.08966 D81 -2.02884 -0.00007 0.00000 -0.00376 -0.00376 -2.03261 D82 0.00114 -0.00002 0.00000 -0.00308 -0.00308 -0.00195 D83 -0.00067 0.00003 0.00000 0.00138 0.00138 0.00071 D84 -2.96789 -0.00010 0.00000 -0.00426 -0.00426 -2.97215 D85 2.96866 0.00009 0.00000 0.00358 0.00358 2.97224 D86 0.00144 -0.00004 0.00000 -0.00207 -0.00207 -0.00063 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.016223 0.001800 NO RMS Displacement 0.003138 0.001200 NO Predicted change in Energy=-1.207125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.140386 -0.001031 -0.268419 2 6 0 1.462882 1.138797 0.207737 3 8 0 1.941700 2.218357 -0.100553 4 6 0 1.461790 -1.140026 0.207953 5 8 0 1.940129 -2.220140 -0.099156 6 6 0 0.288739 0.704405 1.013547 7 1 0 -0.116289 1.348966 1.797614 8 6 0 0.288049 -0.704066 1.013683 9 1 0 -0.118417 -1.348166 1.797460 10 6 0 -1.316168 -1.356593 -0.279388 11 6 0 -1.315162 1.357401 -0.281764 12 1 0 -1.161791 2.444269 -0.179961 13 1 0 -1.162614 -2.443168 -0.174995 14 6 0 -2.399305 0.763050 0.550421 15 1 0 -2.332628 1.147397 1.602880 16 1 0 -3.380967 1.130548 0.138882 17 6 0 -2.399313 -0.759911 0.552481 18 1 0 -2.330499 -1.141415 1.605800 19 1 0 -3.381868 -1.128471 0.143809 20 6 0 -0.879733 0.697714 -1.429109 21 1 0 -0.397565 1.253582 -2.247591 22 6 0 -0.879857 -0.699052 -1.427656 23 1 0 -0.398304 -1.256777 -2.245277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408880 0.000000 3 O 2.234578 1.220557 0.000000 4 C 1.408805 2.278823 3.406498 0.000000 5 O 2.234547 3.406524 4.438498 1.220562 0.000000 6 C 2.360014 1.488837 2.503108 2.329582 3.538101 7 H 3.344183 2.250702 2.931586 3.348497 4.534877 8 C 2.359914 2.329361 3.537887 1.488936 2.503250 9 H 3.344371 3.348538 4.535044 2.250979 2.931741 10 C 3.712874 3.766614 4.840037 2.828684 3.373673 11 C 3.712995 2.829298 3.373609 3.766753 4.840359 12 H 4.109950 2.956936 3.112715 4.458791 5.602245 13 H 4.108840 4.457598 5.601082 2.955050 3.111673 14 C 4.675800 3.895523 4.624501 4.318221 5.305851 15 H 4.982820 4.043809 4.724248 4.644968 5.700324 16 H 5.650814 4.844345 5.437963 5.349071 6.292681 17 C 4.675323 4.317463 5.304803 3.895036 4.624680 18 H 4.980159 4.641517 5.696613 4.041712 4.723218 19 H 5.651225 5.349410 6.292960 4.844097 5.438238 20 C 3.310070 2.891654 3.469568 3.397056 4.270161 21 H 3.454326 3.082706 3.318543 3.900802 4.706095 22 C 3.309521 3.397150 4.270090 2.890153 3.468565 23 H 3.453957 3.901290 4.706594 3.080896 3.316953 6 7 8 9 10 6 C 0.000000 7 H 1.092826 0.000000 8 C 1.408471 2.234497 0.000000 9 H 2.234579 2.697133 1.092880 0.000000 10 C 2.914639 3.615757 2.161328 2.397494 0.000000 11 C 2.162576 2.400246 2.915153 3.616002 2.713996 12 H 2.560395 2.490695 3.665902 4.402430 3.805296 13 H 3.664187 4.400711 2.557705 2.485951 1.102325 14 C 2.728279 2.666636 3.096596 3.348849 2.520845 15 H 2.723072 2.233989 3.262364 3.341920 3.293341 16 H 3.796496 3.668408 4.194373 4.420310 3.259481 17 C 3.095550 3.348121 2.727223 2.664302 1.490383 18 H 3.258562 3.337891 2.720050 2.229975 2.151535 19 H 4.193952 4.420042 3.795404 3.665098 2.120909 20 C 2.707755 3.379159 3.048924 3.895636 2.394267 21 H 3.377518 4.056094 3.865018 4.817620 3.395684 22 C 3.048734 3.896124 2.706320 3.376761 1.393286 23 H 3.864996 4.818132 3.376003 4.053445 2.171901 11 12 13 14 15 11 C 0.000000 12 H 1.102347 0.000000 13 H 3.805127 4.887439 0.000000 14 C 1.490352 2.211651 3.512188 0.000000 15 H 2.152027 2.496249 4.173959 1.122426 0.000000 16 H 2.120366 2.598513 4.217944 1.126091 1.800719 17 C 2.520785 3.512080 2.211787 1.522962 2.178443 18 H 3.292095 4.172763 2.495946 2.178427 2.288815 19 H 3.260666 4.218773 2.599068 2.169934 2.899891 20 C 1.393264 2.165729 3.393813 2.496379 3.392061 21 H 2.171921 2.505369 4.306613 3.475120 4.310670 22 C 2.394068 3.393626 2.165883 2.891237 3.834589 23 H 3.395577 4.306528 2.505546 3.987434 4.932543 16 17 18 19 20 16 H 0.000000 17 C 2.169917 0.000000 18 H 2.901231 1.122391 0.000000 19 H 2.259024 1.126172 1.800822 0.000000 20 C 2.983641 2.891452 3.833770 3.474148 0.000000 21 H 3.822445 3.987676 4.931619 4.505446 1.100631 22 C 3.472323 2.496676 3.391445 2.985626 1.396767 23 H 4.503311 3.475394 4.310160 3.824376 2.172082 21 22 23 21 H 0.000000 22 C 2.172022 0.000000 23 H 2.510360 1.100661 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.152581 -0.000607 0.221174 2 6 0 1.465688 -1.139749 -0.243021 3 8 0 1.949331 -2.219780 0.055949 4 6 0 1.466157 1.139074 -0.242164 5 8 0 1.950782 2.218718 0.056632 6 6 0 0.277285 -0.704179 -1.026992 7 1 0 -0.142477 -1.348093 -1.803808 8 6 0 0.277559 0.704292 -1.026466 9 1 0 -0.142749 1.349040 -1.802370 10 6 0 -1.302260 1.357293 0.296069 11 6 0 -1.303075 -1.356702 0.297172 12 1 0 -1.152339 -2.443625 0.192075 13 1 0 -1.149898 2.443813 0.189383 14 6 0 -2.401867 -0.761221 -0.514745 15 1 0 -2.354739 -1.145114 -1.568426 16 1 0 -3.376080 -1.128249 -0.085467 17 6 0 -2.400868 0.761740 -0.516100 18 1 0 -2.351093 1.143697 -1.570326 19 1 0 -3.375521 1.130772 -0.089333 20 6 0 -0.846255 -0.697855 1.436655 21 1 0 -0.349560 -1.254438 2.245913 22 6 0 -0.845446 0.698912 1.435850 23 1 0 -0.348618 1.255922 2.244773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579760 0.8584567 0.6512568 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6701734273 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515021950483E-01 A.U. after 14 cycles Convg = 0.2553D-08 -V/T = 0.9989 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 8 0.000057303 0.000020028 -0.000087413 2 6 0.000275965 0.000258769 0.000078120 3 8 -0.000026448 0.000115702 -0.000106893 4 6 0.000316558 -0.000212191 0.000217726 5 8 -0.000077957 -0.000113138 -0.000134384 6 6 -0.000333913 0.000035202 -0.000095390 7 1 0.000005634 0.000072058 0.000028597 8 6 -0.000362585 -0.000084814 -0.000062091 9 1 0.000132932 -0.000046555 0.000098815 10 6 0.000163515 0.000037204 -0.000002759 11 6 0.000094678 0.000043435 0.000013489 12 1 -0.000029069 0.000011945 0.000009446 13 1 -0.000115991 -0.000052583 -0.000067750 14 6 -0.000081462 -0.000005037 0.000098240 15 1 0.000043601 -0.000001123 -0.000001002 16 1 -0.000031402 0.000004747 -0.000019591 17 6 -0.000136202 -0.000028181 0.000048588 18 1 -0.000018486 -0.000001437 0.000046387 19 1 0.000049309 0.000002388 -0.000015182 20 6 0.000118196 0.000386092 0.000091550 21 1 -0.000001637 -0.000072946 -0.000064485 22 6 -0.000057982 -0.000455963 -0.000032421 23 1 0.000015446 0.000086398 -0.000041598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455963 RMS 0.000133287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000296697 RMS 0.000062995 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 1 2 3 4 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07651 0.00613 0.00721 0.00829 0.01044 Eigenvalues --- 0.01343 0.01727 0.02142 0.02233 0.02436 Eigenvalues --- 0.02519 0.03017 0.03165 0.03555 0.03789 Eigenvalues --- 0.04082 0.04562 0.05079 0.05126 0.05329 Eigenvalues --- 0.06287 0.07014 0.07280 0.07403 0.08245 Eigenvalues --- 0.08679 0.08695 0.08713 0.09836 0.10832 Eigenvalues --- 0.11427 0.13000 0.13102 0.14910 0.15559 Eigenvalues --- 0.15759 0.20142 0.22107 0.24995 0.25018 Eigenvalues --- 0.27311 0.30132 0.31044 0.31095 0.31327 Eigenvalues --- 0.31413 0.31760 0.32343 0.33388 0.33457 Eigenvalues --- 0.33648 0.33694 0.33857 0.34268 0.34278 Eigenvalues --- 0.34477 0.37822 0.41206 0.43173 0.46794 Eigenvalues --- 0.55575 0.94884 0.94995 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 -0.58788 -0.56244 0.15512 0.13807 0.13575 D18 D20 D57 D50 D73 1 -0.12956 0.12665 0.11400 -0.11265 -0.11167 RFO step: Lambda0=7.030857553D-08 Lambda=-4.11951635D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092351 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66240 0.00020 0.00000 0.00026 0.00026 2.66266 R2 2.66226 0.00023 0.00000 0.00051 0.00051 2.66276 R3 2.30652 0.00012 0.00000 0.00009 0.00009 2.30661 R4 2.81349 0.00029 0.00000 0.00096 0.00096 2.81445 R5 2.30653 0.00010 0.00000 0.00008 0.00008 2.30660 R6 2.81368 0.00023 0.00000 0.00044 0.00044 2.81412 R7 2.06514 0.00006 0.00000 0.00022 0.00022 2.06536 R8 2.66162 0.00026 0.00000 0.00027 0.00027 2.66190 R9 4.08668 -0.00011 0.00000 -0.00223 -0.00223 4.08444 R10 2.06524 0.00005 0.00000 0.00003 0.00003 2.06528 R11 4.08432 0.00007 0.00000 0.00408 0.00408 4.08840 R12 2.08309 0.00003 0.00000 0.00003 0.00003 2.08313 R13 2.81641 0.00014 0.00000 0.00013 0.00013 2.81655 R14 2.63293 0.00000 0.00000 -0.00038 -0.00038 2.63255 R15 2.08313 0.00001 0.00000 0.00005 0.00005 2.08318 R16 2.81636 0.00013 0.00000 0.00034 0.00034 2.81670 R17 2.63289 0.00002 0.00000 -0.00009 -0.00009 2.63280 R18 2.12108 0.00000 0.00000 -0.00003 -0.00003 2.12104 R19 2.12800 0.00004 0.00000 0.00009 0.00009 2.12809 R20 2.87798 0.00008 0.00000 0.00005 0.00005 2.87803 R21 2.12101 0.00004 0.00000 0.00009 0.00009 2.12110 R22 2.12816 -0.00004 0.00000 -0.00010 -0.00010 2.12805 R23 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R24 2.63951 0.00030 0.00000 0.00075 0.00075 2.64026 R25 2.07995 -0.00001 0.00000 -0.00005 -0.00005 2.07990 A1 1.88407 0.00011 0.00000 0.00039 0.00039 1.88446 A2 2.02813 0.00006 0.00000 0.00031 0.00031 2.02845 A3 1.90298 -0.00009 0.00000 -0.00038 -0.00038 1.90260 A4 2.35201 0.00002 0.00000 0.00008 0.00008 2.35209 A5 2.02818 0.00008 0.00000 0.00022 0.00022 2.02840 A6 1.90284 -0.00006 0.00000 -0.00020 -0.00020 1.90263 A7 2.35210 -0.00002 0.00000 0.00001 0.00001 2.35211 A8 2.10426 -0.00004 0.00000 -0.00068 -0.00068 2.10358 A9 1.86733 0.00002 0.00000 0.00011 0.00011 1.86744 A10 1.74428 0.00001 0.00000 0.00014 0.00014 1.74442 A11 2.20131 0.00001 0.00000 0.00033 0.00033 2.20164 A12 1.54756 -0.00003 0.00000 -0.00029 -0.00029 1.54727 A13 1.87722 0.00003 0.00000 0.00059 0.00059 1.87780 A14 1.86749 0.00001 0.00000 0.00009 0.00009 1.86758 A15 2.10449 -0.00005 0.00000 -0.00060 -0.00060 2.10389 A16 1.74463 0.00004 0.00000 0.00019 0.00019 1.74482 A17 2.20138 0.00001 0.00000 0.00068 0.00068 2.20205 A18 1.87781 -0.00003 0.00000 -0.00062 -0.00062 1.87720 A19 1.54587 0.00004 0.00000 0.00003 0.00003 1.54590 A20 1.70878 0.00006 0.00000 0.00142 0.00142 1.71020 A21 1.65552 -0.00002 0.00000 -0.00068 -0.00068 1.65484 A22 1.68922 0.00000 0.00000 -0.00056 -0.00056 1.68867 A23 2.02975 -0.00002 0.00000 -0.00035 -0.00035 2.02940 A24 2.09396 -0.00001 0.00000 0.00006 0.00006 2.09401 A25 2.09283 0.00001 0.00000 0.00023 0.00023 2.09307 A26 1.71046 0.00000 0.00000 0.00039 0.00039 1.71084 A27 1.65554 0.00000 0.00000 0.00049 0.00049 1.65603 A28 1.68956 0.00000 0.00000 -0.00001 -0.00001 1.68955 A29 2.02956 0.00000 0.00000 -0.00041 -0.00041 2.02915 A30 2.09371 0.00001 0.00000 0.00011 0.00011 2.09382 A31 2.09248 0.00000 0.00000 -0.00003 -0.00003 2.09245 A32 1.92176 -0.00002 0.00000 -0.00028 -0.00028 1.92148 A33 1.87541 -0.00001 0.00000 -0.00008 -0.00008 1.87533 A34 1.98183 0.00002 0.00000 0.00013 0.00013 1.98196 A35 1.85742 0.00002 0.00000 0.00030 0.00030 1.85772 A36 1.91894 0.00000 0.00000 0.00001 0.00001 1.91896 A37 1.90375 -0.00001 0.00000 -0.00007 -0.00007 1.90369 A38 1.98187 0.00001 0.00000 0.00005 0.00005 1.98193 A39 1.92109 0.00002 0.00000 0.00020 0.00020 1.92129 A40 1.87602 -0.00002 0.00000 -0.00039 -0.00039 1.87562 A41 1.91896 -0.00001 0.00000 0.00000 0.00000 1.91896 A42 1.90369 0.00000 0.00000 0.00002 0.00002 1.90371 A43 1.85751 0.00000 0.00000 0.00012 0.00012 1.85763 A44 2.10618 0.00010 0.00000 0.00077 0.00077 2.10695 A45 2.06303 0.00000 0.00000 0.00007 0.00007 2.06311 A46 2.10117 -0.00009 0.00000 -0.00067 -0.00067 2.10050 A47 2.06329 -0.00003 0.00000 0.00000 0.00000 2.06329 A48 2.10608 0.00011 0.00000 0.00080 0.00080 2.10688 A49 2.10123 -0.00009 0.00000 -0.00078 -0.00078 2.10045 D1 3.12084 0.00001 0.00000 0.00279 0.00279 3.12363 D2 -0.01093 -0.00003 0.00000 0.00114 0.00114 -0.00980 D3 -3.11982 -0.00004 0.00000 -0.00355 -0.00355 -3.12337 D4 0.01094 0.00003 0.00000 -0.00114 -0.00114 0.00980 D5 2.68907 0.00001 0.00000 -0.00102 -0.00102 2.68805 D6 0.00672 0.00001 0.00000 -0.00069 -0.00069 0.00602 D7 -1.94714 -0.00003 0.00000 -0.00143 -0.00143 -1.94857 D8 -0.44011 -0.00004 0.00000 -0.00310 -0.00310 -0.44322 D9 -3.12246 -0.00004 0.00000 -0.00278 -0.00278 -3.12525 D10 1.20686 -0.00008 0.00000 -0.00351 -0.00351 1.20335 D11 -0.00673 -0.00002 0.00000 0.00071 0.00071 -0.00602 D12 -2.68998 0.00001 0.00000 0.00016 0.00016 -2.68982 D13 1.94797 -0.00004 0.00000 0.00014 0.00014 1.94811 D14 3.12117 0.00007 0.00000 0.00376 0.00376 3.12492 D15 0.43792 0.00011 0.00000 0.00321 0.00321 0.44113 D16 -1.20732 0.00005 0.00000 0.00319 0.00319 -1.20413 D17 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 D18 2.65046 -0.00005 0.00000 0.00013 0.00013 2.65059 D19 -1.86153 -0.00003 0.00000 -0.00001 -0.00001 -1.86153 D20 -2.64942 0.00003 0.00000 0.00069 0.00069 -2.64874 D21 0.00103 -0.00003 0.00000 0.00082 0.00082 0.00185 D22 1.77223 0.00000 0.00000 0.00068 0.00068 1.77291 D23 1.86083 0.00004 0.00000 0.00044 0.00044 1.86128 D24 -1.77190 -0.00002 0.00000 0.00058 0.00058 -1.77132 D25 -0.00070 0.00001 0.00000 0.00044 0.00044 -0.00026 D26 -1.18013 0.00001 0.00000 -0.00038 -0.00038 -1.18050 D27 3.05342 0.00002 0.00000 -0.00012 -0.00012 3.05331 D28 0.94299 0.00002 0.00000 -0.00018 -0.00018 0.94282 D29 0.92857 -0.00003 0.00000 -0.00111 -0.00111 0.92746 D30 -1.12107 -0.00002 0.00000 -0.00085 -0.00085 -1.12192 D31 3.05169 -0.00002 0.00000 -0.00091 -0.00091 3.05078 D32 -3.12627 -0.00002 0.00000 -0.00074 -0.00074 -3.12701 D33 1.10728 -0.00002 0.00000 -0.00048 -0.00048 1.10680 D34 -1.00315 -0.00002 0.00000 -0.00054 -0.00054 -1.00369 D35 1.18072 -0.00001 0.00000 -0.00010 -0.00010 1.18062 D36 -3.05292 -0.00001 0.00000 -0.00036 -0.00036 -3.05328 D37 -0.94220 -0.00001 0.00000 -0.00034 -0.00034 -0.94254 D38 3.12737 0.00001 0.00000 -0.00011 -0.00011 3.12726 D39 -1.10627 0.00000 0.00000 -0.00037 -0.00037 -1.10664 D40 1.00446 0.00001 0.00000 -0.00036 -0.00036 1.00410 D41 -0.92792 0.00003 0.00000 0.00049 0.00049 -0.92742 D42 1.12163 0.00002 0.00000 0.00023 0.00023 1.12186 D43 -3.05083 0.00003 0.00000 0.00025 0.00025 -3.05058 D44 1.19537 -0.00001 0.00000 -0.00034 -0.00034 1.19503 D45 -0.96440 -0.00002 0.00000 -0.00053 -0.00053 -0.96493 D46 -2.98056 -0.00002 0.00000 -0.00056 -0.00056 -2.98112 D47 2.96338 0.00004 0.00000 0.00085 0.00085 2.96422 D48 0.80362 0.00004 0.00000 0.00066 0.00066 0.80427 D49 -1.21255 0.00004 0.00000 0.00063 0.00063 -1.21193 D50 -0.56216 0.00000 0.00000 0.00067 0.00067 -0.56149 D51 -2.72193 -0.00001 0.00000 0.00048 0.00048 -2.72144 D52 1.54509 -0.00001 0.00000 0.00045 0.00045 1.54555 D53 -1.15025 0.00002 0.00000 0.00082 0.00082 -1.14944 D54 1.82212 0.00002 0.00000 0.00091 0.00091 1.82304 D55 -2.95162 -0.00004 0.00000 -0.00053 -0.00053 -2.95215 D56 0.02076 -0.00005 0.00000 -0.00044 -0.00044 0.02033 D57 0.58808 0.00001 0.00000 -0.00027 -0.00027 0.58782 D58 -2.72272 0.00000 0.00000 -0.00017 -0.00017 -2.72289 D59 0.96681 0.00000 0.00000 -0.00053 -0.00053 0.96629 D60 2.98288 0.00000 0.00000 -0.00036 -0.00036 2.98252 D61 -1.19342 -0.00001 0.00000 -0.00042 -0.00042 -1.19384 D62 -0.80308 0.00000 0.00000 -0.00114 -0.00114 -0.80422 D63 1.21299 0.00000 0.00000 -0.00098 -0.00098 1.21202 D64 -2.96331 -0.00001 0.00000 -0.00104 -0.00104 -2.96435 D65 2.72469 -0.00001 0.00000 -0.00025 -0.00025 2.72443 D66 -1.54243 0.00000 0.00000 -0.00009 -0.00009 -1.54252 D67 0.56445 -0.00001 0.00000 -0.00015 -0.00015 0.56430 D68 -1.82234 0.00000 0.00000 0.00012 0.00012 -1.82221 D69 1.14868 0.00004 0.00000 0.00119 0.00119 1.14987 D70 -0.01884 0.00000 0.00000 0.00060 0.00060 -0.01824 D71 2.95218 0.00003 0.00000 0.00167 0.00167 2.95385 D72 2.72235 0.00000 0.00000 -0.00043 -0.00043 2.72192 D73 -0.58981 0.00003 0.00000 0.00063 0.00063 -0.58918 D74 -0.00119 -0.00001 0.00000 -0.00050 -0.00050 -0.00170 D75 2.15973 0.00001 0.00000 -0.00020 -0.00020 2.15952 D76 -2.09280 0.00002 0.00000 -0.00005 -0.00005 -2.09285 D77 -2.16296 0.00000 0.00000 -0.00024 -0.00024 -2.16320 D78 -0.00204 0.00002 0.00000 0.00006 0.00006 -0.00198 D79 2.02863 0.00002 0.00000 0.00021 0.00021 2.02884 D80 2.08966 -0.00001 0.00000 -0.00057 -0.00057 2.08908 D81 -2.03261 0.00001 0.00000 -0.00027 -0.00027 -2.03288 D82 -0.00195 0.00001 0.00000 -0.00012 -0.00012 -0.00206 D83 0.00071 -0.00002 0.00000 -0.00034 -0.00034 0.00037 D84 -2.97215 -0.00004 0.00000 -0.00060 -0.00060 -2.97275 D85 2.97224 0.00003 0.00000 0.00087 0.00087 2.97311 D86 -0.00063 0.00002 0.00000 0.00062 0.00061 -0.00001 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.005367 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-2.024636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.141649 -0.000789 -0.266861 2 6 0 1.463243 1.139442 0.207457 3 8 0 1.940364 2.219074 -0.103393 4 6 0 1.462786 -1.140034 0.209327 5 8 0 1.939701 -2.220316 -0.099564 6 6 0 0.288674 0.704839 1.013470 7 1 0 -0.116221 1.350131 1.797168 8 6 0 0.288510 -0.703775 1.014544 9 1 0 -0.117846 -1.348112 1.798207 10 6 0 -1.317024 -1.357146 -0.280081 11 6 0 -1.314513 1.357224 -0.281063 12 1 0 -1.161864 2.444219 -0.179238 13 1 0 -1.164739 -2.443985 -0.176401 14 6 0 -2.399142 0.762772 0.550739 15 1 0 -2.332281 1.146761 1.603298 16 1 0 -3.380606 1.130725 0.139003 17 6 0 -2.399735 -0.760217 0.552303 18 1 0 -2.331088 -1.142102 1.605544 19 1 0 -3.382306 -1.128267 0.143362 20 6 0 -0.878927 0.697776 -1.428431 21 1 0 -0.396696 1.253103 -2.247246 22 6 0 -0.880044 -0.699389 -1.427729 23 1 0 -0.398698 -1.256264 -2.246017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409020 0.000000 3 O 2.234956 1.220605 0.000000 4 C 1.409073 2.279476 3.407269 0.000000 5 O 2.234965 3.407234 4.439391 1.220602 0.000000 6 C 2.360227 1.489345 2.503671 2.329966 3.538540 7 H 3.344126 2.250840 2.932019 3.348944 4.535692 8 C 2.360151 2.329986 3.538566 1.489168 2.503510 9 H 3.344414 3.349366 4.536202 2.250830 2.931855 10 C 3.715144 3.768358 4.840572 2.830901 3.374004 11 C 3.713415 2.828782 3.371731 3.766984 4.839591 12 H 4.110832 2.956884 3.111312 4.459444 5.602137 13 H 4.112127 4.460335 5.602778 2.958541 3.113435 14 C 4.676567 3.895862 4.623853 4.318764 5.305399 15 H 4.983013 4.044061 4.724208 4.644903 5.699717 16 H 5.651579 4.844341 5.436541 5.349742 6.292222 17 C 4.676743 4.318590 5.304957 3.896275 4.624664 18 H 4.981352 4.642956 5.697655 4.042636 4.723301 19 H 5.652748 5.350323 6.292566 4.845555 5.438321 20 C 3.310758 2.890841 3.466767 3.397561 4.269170 21 H 3.455049 3.081859 3.315276 3.901221 4.704883 22 C 3.311538 3.397959 4.269191 2.891880 3.468170 23 H 3.456390 3.902020 4.705318 3.083398 3.317343 6 7 8 9 10 6 C 0.000000 7 H 1.092943 0.000000 8 C 1.408614 2.234913 0.000000 9 H 2.235102 2.698244 1.092897 0.000000 10 C 2.916045 3.617491 2.163489 2.399456 0.000000 11 C 2.161395 2.398958 2.914789 3.615829 2.714371 12 H 2.559698 2.489293 3.665865 4.402503 3.805866 13 H 3.666510 4.403372 2.560979 2.489176 1.102343 14 C 2.727972 2.666516 3.096667 3.349077 2.520970 15 H 2.722609 2.233801 3.261849 3.341572 3.293541 16 H 3.796009 3.667950 4.194565 4.420768 3.259372 17 C 3.096224 3.349282 2.728280 2.665504 1.490453 18 H 3.259585 3.339698 2.720975 2.231143 2.151779 19 H 4.194455 4.420955 3.796582 3.666543 2.120632 20 C 2.706699 3.378132 3.048833 3.895651 2.394439 21 H 3.376772 4.055288 3.864991 4.817652 3.395606 22 C 3.049133 3.896655 2.707441 3.377640 1.393087 23 H 3.865573 4.818759 3.377685 4.055004 2.172188 11 12 13 14 15 11 C 0.000000 12 H 1.102373 0.000000 13 H 3.805599 4.888206 0.000000 14 C 1.490533 2.211557 3.512232 0.000000 15 H 2.151968 2.496138 4.174200 1.122408 0.000000 16 H 2.120495 2.597953 4.217594 1.126138 1.800945 17 C 2.521064 3.512247 2.211628 1.522989 2.178464 18 H 3.292316 4.173036 2.496116 2.178483 2.288864 19 H 3.260916 4.218659 2.598262 2.169929 2.899951 20 C 1.393219 2.165779 3.394103 2.496476 3.391933 21 H 2.172350 2.506172 4.306594 3.475476 4.310973 22 C 2.394424 3.394175 2.165754 2.891351 3.834630 23 H 3.395597 4.306689 2.506155 3.987496 4.932596 16 17 18 19 20 16 H 0.000000 17 C 2.169928 0.000000 18 H 2.901374 1.122437 0.000000 19 H 2.258996 1.126117 1.800896 0.000000 20 C 2.983738 2.891696 3.833918 3.474460 0.000000 21 H 3.822680 3.987869 4.931822 4.505530 1.100633 22 C 3.472287 2.496736 3.391500 2.985562 1.397166 23 H 4.503089 3.475746 4.310648 3.824583 2.171944 21 22 23 21 H 0.000000 22 C 2.171971 0.000000 23 H 2.509368 1.100635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.153773 0.000043 0.219400 2 6 0 1.466450 -1.139654 -0.243216 3 8 0 1.948928 -2.219644 0.057974 4 6 0 1.466559 1.139822 -0.243341 5 8 0 1.949364 2.219748 0.057539 6 6 0 0.277355 -0.704142 -1.027137 7 1 0 -0.142069 -1.348732 -1.803740 8 6 0 0.277542 0.704473 -1.027136 9 1 0 -0.143002 1.349512 -1.802694 10 6 0 -1.303713 1.357251 0.297326 11 6 0 -1.301899 -1.357119 0.296194 12 1 0 -1.151437 -2.444073 0.190748 13 1 0 -1.153076 2.444132 0.191687 14 6 0 -2.401501 -0.761759 -0.515046 15 1 0 -2.354131 -1.144958 -1.568950 16 1 0 -3.375316 -1.129782 -0.085591 17 6 0 -2.401721 0.761231 -0.515439 18 1 0 -2.352376 1.143906 -1.569474 19 1 0 -3.376500 1.129212 -0.088198 20 6 0 -0.845090 -0.698659 1.435850 21 1 0 -0.348012 -1.254734 2.245225 22 6 0 -0.845852 0.698506 1.436233 23 1 0 -0.349376 1.254634 2.245944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576196 0.8583892 0.6511331 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6368767861 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515042333291E-01 A.U. after 13 cycles Convg = 0.3705D-08 -V/T = 0.9989 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 8 -0.000036768 0.000003900 0.000040511 2 6 0.000047429 -0.000073720 0.000047854 3 8 -0.000050695 -0.000096286 0.000015999 4 6 0.000047233 0.000059617 0.000049311 5 8 -0.000041456 0.000081166 -0.000004487 6 6 0.000019686 -0.000142755 -0.000085881 7 1 0.000020008 -0.000008947 0.000002008 8 6 -0.000060994 0.000145006 -0.000122037 9 1 0.000058180 0.000018271 0.000021979 10 6 0.000082823 0.000039468 -0.000011761 11 6 -0.000054449 -0.000007395 -0.000101817 12 1 0.000001541 -0.000001740 0.000002831 13 1 -0.000039562 -0.000010836 -0.000020595 14 6 -0.000013062 -0.000006099 0.000027948 15 1 0.000017357 -0.000003894 0.000003698 16 1 0.000005094 0.000000936 0.000008524 17 6 -0.000010764 0.000012398 0.000031324 18 1 -0.000003455 0.000004587 0.000002342 19 1 0.000005180 -0.000005645 -0.000007586 20 6 0.000002036 0.000086114 0.000071362 21 1 0.000014687 -0.000027677 -0.000000753 22 6 -0.000030488 -0.000094685 0.000033774 23 1 0.000020441 0.000028216 -0.000004547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145006 RMS 0.000049158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173134 RMS 0.000027408 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 1 2 3 4 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07623 0.00546 0.00699 0.00918 0.01043 Eigenvalues --- 0.01383 0.01698 0.02142 0.02167 0.02458 Eigenvalues --- 0.02596 0.02995 0.03180 0.03559 0.03792 Eigenvalues --- 0.04043 0.04364 0.05093 0.05129 0.05298 Eigenvalues --- 0.06279 0.07012 0.07282 0.07401 0.08250 Eigenvalues --- 0.08640 0.08684 0.08699 0.09842 0.10835 Eigenvalues --- 0.11418 0.12998 0.13105 0.14915 0.15460 Eigenvalues --- 0.15760 0.20142 0.22174 0.24995 0.25029 Eigenvalues --- 0.27367 0.30133 0.31046 0.31096 0.31327 Eigenvalues --- 0.31415 0.31765 0.32511 0.33399 0.33457 Eigenvalues --- 0.33655 0.33694 0.33854 0.34266 0.34278 Eigenvalues --- 0.34494 0.37824 0.41507 0.43174 0.46757 Eigenvalues --- 0.57197 0.94884 0.95075 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 -0.59196 -0.55429 0.16050 0.13784 0.13464 D18 D20 D57 D50 D73 1 -0.13139 0.12349 0.11638 -0.11601 -0.11420 RFO step: Lambda0=1.586933913D-08 Lambda=-1.04865900D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059308 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66266 -0.00011 0.00000 -0.00039 -0.00039 2.66227 R2 2.66276 -0.00011 0.00000 -0.00042 -0.00042 2.66234 R3 2.30661 -0.00011 0.00000 -0.00017 -0.00017 2.30644 R4 2.81445 -0.00008 0.00000 -0.00041 -0.00041 2.81405 R5 2.30660 -0.00009 0.00000 -0.00014 -0.00014 2.30646 R6 2.81412 -0.00005 0.00000 -0.00023 -0.00023 2.81389 R7 2.06536 -0.00001 0.00000 -0.00006 -0.00006 2.06530 R8 2.66190 -0.00017 0.00000 -0.00066 -0.00066 2.66124 R9 4.08444 0.00002 0.00000 0.00046 0.00046 4.08491 R10 2.06528 -0.00002 0.00000 -0.00006 -0.00006 2.06522 R11 4.08840 -0.00002 0.00000 -0.00064 -0.00064 4.08776 R12 2.08313 0.00000 0.00000 0.00003 0.00003 2.08315 R13 2.81655 0.00002 0.00000 0.00015 0.00015 2.81670 R14 2.63255 -0.00005 0.00000 -0.00001 -0.00001 2.63254 R15 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08318 R16 2.81670 0.00001 0.00000 0.00009 0.00009 2.81679 R17 2.63280 -0.00006 0.00000 -0.00015 -0.00015 2.63265 R18 2.12104 0.00000 0.00000 0.00004 0.00004 2.12108 R19 2.12809 -0.00001 0.00000 -0.00003 -0.00003 2.12807 R20 2.87803 -0.00002 0.00000 0.00000 0.00000 2.87803 R21 2.12110 0.00000 0.00000 0.00001 0.00001 2.12111 R22 2.12805 0.00000 0.00000 0.00002 0.00002 2.12807 R23 2.07989 -0.00001 0.00000 -0.00002 -0.00002 2.07988 R24 2.64026 0.00002 0.00000 0.00006 0.00006 2.64032 R25 2.07990 0.00000 0.00000 0.00001 0.00001 2.07991 A1 1.88446 -0.00006 0.00000 -0.00035 -0.00035 1.88412 A2 2.02845 -0.00002 0.00000 -0.00018 -0.00018 2.02827 A3 1.90260 0.00005 0.00000 0.00030 0.00030 1.90290 A4 2.35209 -0.00002 0.00000 -0.00011 -0.00011 2.35198 A5 2.02840 -0.00003 0.00000 -0.00017 -0.00017 2.02822 A6 1.90263 0.00003 0.00000 0.00019 0.00019 1.90283 A7 2.35211 0.00000 0.00000 -0.00001 -0.00001 2.35210 A8 2.10358 0.00000 0.00000 -0.00028 -0.00028 2.10330 A9 1.86744 -0.00001 0.00000 -0.00009 -0.00009 1.86735 A10 1.74442 0.00002 0.00000 0.00069 0.00069 1.74511 A11 2.20164 0.00000 0.00000 -0.00002 -0.00002 2.20162 A12 1.54727 -0.00001 0.00000 0.00004 0.00004 1.54731 A13 1.87780 0.00002 0.00000 0.00009 0.00009 1.87789 A14 1.86758 -0.00001 0.00000 -0.00004 -0.00004 1.86755 A15 2.10389 -0.00001 0.00000 -0.00034 -0.00034 2.10355 A16 1.74482 0.00002 0.00000 0.00042 0.00042 1.74524 A17 2.20205 0.00000 0.00000 -0.00018 -0.00018 2.20187 A18 1.87720 0.00002 0.00000 0.00013 0.00013 1.87733 A19 1.54590 0.00000 0.00000 0.00053 0.00053 1.54643 A20 1.71020 0.00002 0.00000 0.00060 0.00060 1.71080 A21 1.65484 -0.00001 0.00000 -0.00019 -0.00019 1.65465 A22 1.68867 -0.00001 0.00000 -0.00002 -0.00002 1.68865 A23 2.02940 -0.00001 0.00000 -0.00018 -0.00018 2.02922 A24 2.09401 0.00000 0.00000 -0.00005 -0.00005 2.09396 A25 2.09307 0.00002 0.00000 0.00008 0.00008 2.09315 A26 1.71084 0.00001 0.00000 0.00015 0.00015 1.71100 A27 1.65603 -0.00002 0.00000 -0.00031 -0.00031 1.65572 A28 1.68955 -0.00002 0.00000 -0.00052 -0.00052 1.68903 A29 2.02915 -0.00001 0.00000 -0.00010 -0.00010 2.02905 A30 2.09382 -0.00001 0.00000 0.00007 0.00007 2.09389 A31 2.09245 0.00002 0.00000 0.00029 0.00029 2.09274 A32 1.92148 0.00000 0.00000 -0.00008 -0.00008 1.92140 A33 1.87533 0.00000 0.00000 0.00003 0.00003 1.87536 A34 1.98196 -0.00001 0.00000 0.00001 0.00001 1.98197 A35 1.85772 0.00000 0.00000 0.00005 0.00005 1.85777 A36 1.91896 0.00000 0.00000 -0.00010 -0.00010 1.91886 A37 1.90369 0.00001 0.00000 0.00010 0.00010 1.90378 A38 1.98193 -0.00001 0.00000 0.00002 0.00002 1.98194 A39 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A40 1.87562 0.00000 0.00000 -0.00005 -0.00005 1.87558 A41 1.91896 0.00000 0.00000 -0.00006 -0.00006 1.91890 A42 1.90371 0.00000 0.00000 0.00007 0.00007 1.90378 A43 1.85763 0.00000 0.00000 0.00001 0.00001 1.85764 A44 2.10695 0.00003 0.00000 0.00020 0.00020 2.10715 A45 2.06311 0.00000 0.00000 0.00005 0.00005 2.06316 A46 2.10050 -0.00003 0.00000 -0.00026 -0.00026 2.10024 A47 2.06329 -0.00001 0.00000 0.00002 0.00002 2.06331 A48 2.10688 0.00003 0.00000 0.00021 0.00021 2.10709 A49 2.10045 -0.00002 0.00000 -0.00028 -0.00028 2.10017 D1 3.12363 -0.00001 0.00000 0.00256 0.00256 3.12618 D2 -0.00980 -0.00001 0.00000 0.00164 0.00164 -0.00816 D3 -3.12337 0.00001 0.00000 -0.00301 -0.00301 -3.12638 D4 0.00980 0.00001 0.00000 -0.00150 -0.00150 0.00830 D5 2.68805 -0.00001 0.00000 -0.00189 -0.00189 2.68616 D6 0.00602 0.00001 0.00000 -0.00114 -0.00114 0.00488 D7 -1.94857 -0.00002 0.00000 -0.00149 -0.00149 -1.95006 D8 -0.44322 -0.00002 0.00000 -0.00305 -0.00305 -0.44627 D9 -3.12525 0.00001 0.00000 -0.00231 -0.00231 -3.12755 D10 1.20335 -0.00002 0.00000 -0.00265 -0.00265 1.20069 D11 -0.00602 0.00000 0.00000 0.00078 0.00078 -0.00524 D12 -2.68982 0.00003 0.00000 0.00188 0.00188 -2.68794 D13 1.94811 0.00002 0.00000 0.00108 0.00108 1.94919 D14 3.12492 0.00000 0.00000 0.00269 0.00269 3.12761 D15 0.44113 0.00003 0.00000 0.00379 0.00379 0.44492 D16 -1.20413 0.00002 0.00000 0.00299 0.00299 -1.20114 D17 0.00000 0.00000 0.00000 0.00021 0.00021 0.00021 D18 2.65059 -0.00004 0.00000 -0.00102 -0.00102 2.64957 D19 -1.86153 -0.00003 0.00000 -0.00030 -0.00030 -1.86183 D20 -2.64874 0.00002 0.00000 0.00111 0.00111 -2.64763 D21 0.00185 -0.00001 0.00000 -0.00012 -0.00012 0.00173 D22 1.77291 0.00000 0.00000 0.00059 0.00059 1.77351 D23 1.86128 0.00002 0.00000 0.00099 0.00099 1.86226 D24 -1.77132 -0.00001 0.00000 -0.00024 -0.00024 -1.77157 D25 -0.00026 0.00000 0.00000 0.00048 0.00048 0.00022 D26 -1.18050 0.00000 0.00000 -0.00026 -0.00026 -1.18077 D27 3.05331 0.00001 0.00000 -0.00013 -0.00013 3.05318 D28 0.94282 -0.00001 0.00000 -0.00028 -0.00028 0.94254 D29 0.92746 0.00000 0.00000 -0.00049 -0.00049 0.92697 D30 -1.12192 0.00001 0.00000 -0.00035 -0.00035 -1.12227 D31 3.05078 -0.00001 0.00000 -0.00050 -0.00050 3.05028 D32 -3.12701 0.00000 0.00000 -0.00047 -0.00047 -3.12749 D33 1.10680 0.00001 0.00000 -0.00034 -0.00034 1.10646 D34 -1.00369 -0.00001 0.00000 -0.00049 -0.00049 -1.00418 D35 1.18062 0.00000 0.00000 -0.00050 -0.00050 1.18013 D36 -3.05328 -0.00001 0.00000 -0.00062 -0.00062 -3.05390 D37 -0.94254 0.00000 0.00000 -0.00057 -0.00057 -0.94311 D38 3.12726 0.00000 0.00000 -0.00032 -0.00032 3.12694 D39 -1.10664 -0.00001 0.00000 -0.00045 -0.00045 -1.10709 D40 1.00410 0.00000 0.00000 -0.00040 -0.00040 1.00370 D41 -0.92742 0.00001 0.00000 -0.00028 -0.00028 -0.92771 D42 1.12186 -0.00001 0.00000 -0.00041 -0.00041 1.12145 D43 -3.05058 0.00001 0.00000 -0.00036 -0.00036 -3.05095 D44 1.19503 -0.00001 0.00000 0.00000 0.00000 1.19503 D45 -0.96493 0.00000 0.00000 0.00005 0.00005 -0.96487 D46 -2.98112 -0.00001 0.00000 0.00006 0.00006 -2.98106 D47 2.96422 0.00001 0.00000 0.00054 0.00054 2.96477 D48 0.80427 0.00001 0.00000 0.00060 0.00060 0.80487 D49 -1.21193 0.00001 0.00000 0.00060 0.00060 -1.21132 D50 -0.56149 0.00001 0.00000 0.00012 0.00012 -0.56137 D51 -2.72144 0.00001 0.00000 0.00018 0.00018 -2.72127 D52 1.54555 0.00001 0.00000 0.00018 0.00018 1.54573 D53 -1.14944 0.00001 0.00000 0.00004 0.00004 -1.14940 D54 1.82304 0.00000 0.00000 -0.00028 -0.00028 1.82275 D55 -2.95215 -0.00001 0.00000 -0.00064 -0.00064 -2.95279 D56 0.02033 -0.00002 0.00000 -0.00097 -0.00097 0.01936 D57 0.58782 0.00000 0.00000 -0.00018 -0.00018 0.58764 D58 -2.72289 -0.00002 0.00000 -0.00050 -0.00050 -2.72339 D59 0.96629 0.00001 0.00000 -0.00018 -0.00018 0.96611 D60 2.98252 0.00001 0.00000 -0.00014 -0.00014 2.98238 D61 -1.19384 0.00001 0.00000 0.00001 0.00001 -1.19383 D62 -0.80422 0.00000 0.00000 -0.00017 -0.00017 -0.80439 D63 1.21202 0.00000 0.00000 -0.00013 -0.00013 1.21188 D64 -2.96435 0.00001 0.00000 0.00002 0.00002 -2.96433 D65 2.72443 -0.00002 0.00000 -0.00091 -0.00091 2.72352 D66 -1.54252 -0.00002 0.00000 -0.00088 -0.00088 -1.54340 D67 0.56430 -0.00002 0.00000 -0.00073 -0.00073 0.56357 D68 -1.82221 0.00000 0.00000 0.00020 0.00020 -1.82202 D69 1.14987 -0.00001 0.00000 0.00010 0.00010 1.14997 D70 -0.01824 0.00000 0.00000 0.00007 0.00007 -0.01817 D71 2.95385 -0.00001 0.00000 -0.00003 -0.00003 2.95382 D72 2.72192 0.00002 0.00000 0.00081 0.00081 2.72273 D73 -0.58918 0.00001 0.00000 0.00071 0.00071 -0.58847 D74 -0.00170 0.00000 0.00000 0.00033 0.00033 -0.00137 D75 2.15952 0.00000 0.00000 0.00032 0.00032 2.15984 D76 -2.09285 0.00001 0.00000 0.00034 0.00034 -2.09251 D77 -2.16320 0.00001 0.00000 0.00050 0.00050 -2.16269 D78 -0.00198 0.00001 0.00000 0.00049 0.00049 -0.00149 D79 2.02884 0.00001 0.00000 0.00051 0.00051 2.02935 D80 2.08908 0.00000 0.00000 0.00044 0.00044 2.08953 D81 -2.03288 0.00000 0.00000 0.00043 0.00043 -2.03245 D82 -0.00206 0.00001 0.00000 0.00045 0.00045 -0.00162 D83 0.00037 -0.00001 0.00000 -0.00026 -0.00026 0.00011 D84 -2.97275 0.00000 0.00000 0.00001 0.00001 -2.97274 D85 2.97311 -0.00001 0.00000 -0.00032 -0.00032 2.97279 D86 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00006 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003596 0.001800 NO RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-5.164018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.142901 -0.001208 -0.264958 2 6 0 1.463451 1.138870 0.207611 3 8 0 1.939685 2.218339 -0.104801 4 6 0 1.462910 -1.139971 0.210114 5 8 0 1.938573 -2.220326 -0.100150 6 6 0 0.288549 0.704770 1.013012 7 1 0 -0.115950 1.350225 1.796734 8 6 0 0.288194 -0.703494 1.014345 9 1 0 -0.117892 -1.347458 1.798412 10 6 0 -1.316837 -1.357053 -0.280241 11 6 0 -1.315026 1.357401 -0.281325 12 1 0 -1.162575 2.444408 -0.179378 13 1 0 -1.164895 -2.443988 -0.176921 14 6 0 -2.399247 0.762681 0.550902 15 1 0 -2.331815 1.146487 1.603512 16 1 0 -3.380938 1.130624 0.139738 17 6 0 -2.399613 -0.760306 0.552331 18 1 0 -2.330801 -1.142216 1.605558 19 1 0 -3.382151 -1.128540 0.143445 20 6 0 -0.878973 0.698037 -1.428465 21 1 0 -0.396429 1.253218 -2.247184 22 6 0 -0.879870 -0.699161 -1.427810 23 1 0 -0.398058 -1.255667 -2.246082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408813 0.000000 3 O 2.234578 1.220514 0.000000 4 C 1.408851 2.278842 3.406572 0.000000 5 O 2.234590 3.406560 4.438667 1.220527 0.000000 6 C 2.360134 1.489130 2.503327 2.329557 3.538064 7 H 3.343554 2.250442 2.931739 3.348318 4.535203 8 C 2.360034 2.329454 3.537941 1.489045 2.503323 9 H 3.343811 3.348600 4.535500 2.250483 2.931806 10 C 3.715957 3.767974 4.839333 2.831000 3.372739 11 C 3.715286 2.829620 3.371279 3.767666 4.839304 12 H 4.112729 2.958074 3.111381 4.460117 5.602065 13 H 4.112960 4.460150 5.601868 2.958989 3.112464 14 C 4.677634 3.896126 4.623335 4.318851 5.304609 15 H 4.983119 4.043840 4.723655 4.644285 5.698606 16 H 5.653108 4.844872 5.436171 5.350086 6.291551 17 C 4.677459 4.318445 5.304118 3.896195 4.623554 18 H 4.981440 4.642624 5.696992 4.042216 4.722215 19 H 5.653660 5.350245 6.291674 4.845532 5.437043 20 C 3.312766 2.891025 3.465291 3.398181 4.268469 21 H 3.457023 3.081923 3.313412 3.901642 4.703988 22 C 3.313081 3.397663 4.267558 2.892356 3.467022 23 H 3.457599 3.901234 4.703068 3.083745 3.315936 6 7 8 9 10 6 C 0.000000 7 H 1.092909 0.000000 8 C 1.408266 2.234553 0.000000 9 H 2.234657 2.697684 1.092866 0.000000 10 C 2.915627 3.617361 2.163149 2.399658 0.000000 11 C 2.161640 2.399200 2.914853 3.615896 2.714454 12 H 2.560057 2.489513 3.665924 4.402416 3.805926 13 H 3.666486 4.403595 2.561230 2.490087 1.102357 14 C 2.727847 2.666599 3.096254 3.348664 2.521047 15 H 2.722152 2.233585 3.260981 3.340539 3.293390 16 H 3.795932 3.667971 4.194218 4.420358 3.259668 17 C 3.095948 3.349328 2.727818 2.665280 1.490532 18 H 3.259366 3.339817 2.720505 2.230758 2.151863 19 H 4.194188 4.421052 3.796125 3.666364 2.120672 20 C 2.706282 3.377789 3.048589 3.895643 2.394481 21 H 3.376221 4.054794 3.864584 4.817464 3.395516 22 C 3.048580 3.896311 2.707123 3.377782 1.393082 23 H 3.864768 4.818154 3.377309 4.055225 2.172318 11 12 13 14 15 11 C 0.000000 12 H 1.102370 0.000000 13 H 3.805785 4.888397 0.000000 14 C 1.490580 2.211531 3.512275 0.000000 15 H 2.151966 2.496081 4.174105 1.122427 0.000000 16 H 2.120546 2.597883 4.217698 1.126125 1.800985 17 C 2.521110 3.512243 2.211588 1.522988 2.178403 18 H 3.292448 4.173083 2.496232 2.178444 2.288704 19 H 3.260880 4.218612 2.597934 2.169986 2.900129 20 C 1.393138 2.165747 3.394178 2.496659 3.391865 21 H 2.172390 2.506339 4.306491 3.475801 4.311030 22 C 2.394418 3.394191 2.165730 2.891503 3.834512 23 H 3.395471 4.306542 2.506307 3.987681 4.932457 16 17 18 19 20 16 H 0.000000 17 C 2.169989 0.000000 18 H 2.901245 1.122443 0.000000 19 H 2.259168 1.126128 1.800916 0.000000 20 C 2.984330 2.891828 3.834010 3.474649 0.000000 21 H 3.823574 3.988021 4.931889 4.505820 1.100625 22 C 3.472847 2.496862 3.391581 2.985736 1.397199 23 H 4.503787 3.476020 4.310858 3.825024 2.171805 21 22 23 21 H 0.000000 22 C 2.171836 0.000000 23 H 2.508886 1.100640 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.155043 -0.000156 0.217498 2 6 0 1.466454 -1.139431 -0.243643 3 8 0 1.947822 -2.219443 0.058868 4 6 0 1.466990 1.139411 -0.243837 5 8 0 1.948812 2.219224 0.058715 6 6 0 0.277151 -0.703955 -1.026858 7 1 0 -0.142014 -1.348420 -1.803657 8 6 0 0.277465 0.704311 -1.026764 9 1 0 -0.142657 1.349264 -1.802579 10 6 0 -1.303160 1.357312 0.297785 11 6 0 -1.302667 -1.357142 0.296098 12 1 0 -1.152653 -2.444116 0.190268 13 1 0 -1.152609 2.444280 0.192783 14 6 0 -2.401719 -0.761061 -0.515444 15 1 0 -2.353849 -1.143828 -1.569504 16 1 0 -3.375863 -1.128958 -0.086664 17 6 0 -2.401361 0.761927 -0.515331 18 1 0 -2.351745 1.144875 -1.569260 19 1 0 -3.376030 1.130210 -0.088070 20 6 0 -0.845263 -0.699152 1.435688 21 1 0 -0.348015 -1.255395 2.244832 22 6 0 -0.845483 0.698046 1.436459 23 1 0 -0.348427 1.253491 2.246290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578841 0.8584208 0.6512032 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6528270448 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515042799827E-01 A.U. after 12 cycles Convg = 0.7476D-08 -V/T = 0.9989 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 8 0.000072857 0.000003128 -0.000054205 2 6 0.000030577 0.000130337 -0.000045558 3 8 0.000080632 0.000170033 0.000000470 4 6 -0.000027395 -0.000134361 -0.000095033 5 8 0.000075698 -0.000144182 0.000023118 6 6 -0.000064347 0.000175796 0.000072773 7 1 -0.000033448 0.000026796 0.000009237 8 6 -0.000107602 -0.000209336 0.000044125 9 1 0.000002210 -0.000026529 0.000029977 10 6 0.000023424 0.000044583 -0.000010163 11 6 -0.000062702 -0.000004248 -0.000035088 12 1 0.000004041 0.000000198 -0.000001741 13 1 -0.000014724 0.000000547 -0.000007750 14 6 0.000020602 -0.000005257 -0.000000201 15 1 0.000010228 0.000001620 -0.000008162 16 1 0.000003125 -0.000002724 0.000007305 17 6 0.000002933 0.000002982 -0.000016003 18 1 -0.000003537 0.000000255 -0.000006517 19 1 0.000012142 0.000002771 -0.000003865 20 6 -0.000010013 0.000040437 0.000047058 21 1 0.000005143 -0.000001488 -0.000000781 22 6 -0.000023516 -0.000075359 0.000045619 23 1 0.000003672 0.000004000 0.000005385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209336 RMS 0.000059153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000269454 RMS 0.000044017 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07481 0.00038 0.00681 0.00957 0.01045 Eigenvalues --- 0.01471 0.01623 0.02010 0.02144 0.02463 Eigenvalues --- 0.02580 0.03098 0.03276 0.03575 0.03799 Eigenvalues --- 0.03954 0.04258 0.05098 0.05131 0.05316 Eigenvalues --- 0.06248 0.07009 0.07279 0.07398 0.08249 Eigenvalues --- 0.08535 0.08683 0.08700 0.09843 0.10837 Eigenvalues --- 0.11402 0.12997 0.13110 0.14918 0.15382 Eigenvalues --- 0.15760 0.20139 0.22191 0.24995 0.25039 Eigenvalues --- 0.27479 0.30132 0.31046 0.31096 0.31327 Eigenvalues --- 0.31415 0.31765 0.32844 0.33437 0.33457 Eigenvalues --- 0.33681 0.33696 0.33865 0.34275 0.34280 Eigenvalues --- 0.34480 0.37826 0.42167 0.43174 0.46622 Eigenvalues --- 0.58139 0.94884 0.95248 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 -0.58964 -0.55518 0.15779 0.13645 0.13310 D18 D20 D57 D73 D50 1 -0.12982 0.12601 0.11552 -0.11525 -0.11524 RFO step: Lambda0=6.848016307D-09 Lambda=-2.95472417D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512780 RMS(Int)= 0.00003600 Iteration 2 RMS(Cart)= 0.00004487 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66227 0.00018 0.00000 0.00253 0.00253 2.66480 R2 2.66234 0.00019 0.00000 0.00234 0.00234 2.66468 R3 2.30644 0.00018 0.00000 0.00100 0.00100 2.30744 R4 2.81405 0.00018 0.00000 0.00287 0.00287 2.81692 R5 2.30646 0.00015 0.00000 0.00081 0.00081 2.30727 R6 2.81389 0.00015 0.00000 0.00332 0.00332 2.81721 R7 2.06530 0.00003 0.00000 0.00048 0.00048 2.06578 R8 2.66124 0.00027 0.00000 0.00338 0.00337 2.66461 R9 4.08491 0.00001 0.00000 0.01053 0.01053 4.09543 R10 2.06522 0.00004 0.00000 0.00087 0.00087 2.06609 R11 4.08776 -0.00002 0.00000 -0.00428 -0.00429 4.08347 R12 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R13 2.81670 -0.00002 0.00000 -0.00013 -0.00013 2.81657 R14 2.63254 -0.00006 0.00000 -0.00155 -0.00155 2.63100 R15 2.08318 0.00000 0.00000 -0.00013 -0.00013 2.08305 R16 2.81679 -0.00002 0.00000 -0.00052 -0.00052 2.81627 R17 2.63265 -0.00003 0.00000 -0.00209 -0.00209 2.63056 R18 2.12108 -0.00001 0.00000 -0.00005 -0.00005 2.12103 R19 2.12807 -0.00001 0.00000 -0.00024 -0.00024 2.12782 R20 2.87803 0.00001 0.00000 -0.00047 -0.00046 2.87757 R21 2.12111 -0.00001 0.00000 -0.00013 -0.00013 2.12098 R22 2.12807 -0.00001 0.00000 -0.00022 -0.00022 2.12785 R23 2.07988 0.00000 0.00000 0.00002 0.00002 2.07990 R24 2.64032 0.00006 0.00000 0.00130 0.00130 2.64162 R25 2.07991 0.00000 0.00000 -0.00004 -0.00004 2.07987 A1 1.88412 0.00009 0.00000 0.00227 0.00220 1.88632 A2 2.02827 0.00006 0.00000 0.00121 0.00124 2.02951 A3 1.90290 -0.00007 0.00000 -0.00150 -0.00156 1.90135 A4 2.35198 0.00001 0.00000 0.00031 0.00033 2.35232 A5 2.02822 0.00006 0.00000 0.00127 0.00129 2.02952 A6 1.90283 -0.00006 0.00000 -0.00144 -0.00148 1.90134 A7 2.35210 0.00000 0.00000 0.00017 0.00019 2.35230 A8 2.10330 -0.00002 0.00000 -0.00203 -0.00202 2.10129 A9 1.86735 0.00002 0.00000 0.00060 0.00058 1.86792 A10 1.74511 0.00003 0.00000 0.00519 0.00521 1.75032 A11 2.20162 0.00000 0.00000 0.00011 0.00011 2.20174 A12 1.54731 0.00000 0.00000 -0.00103 -0.00102 1.54628 A13 1.87789 -0.00003 0.00000 -0.00123 -0.00124 1.87665 A14 1.86755 0.00001 0.00000 0.00026 0.00024 1.86778 A15 2.10355 -0.00001 0.00000 -0.00188 -0.00188 2.10167 A16 1.74524 0.00002 0.00000 0.00212 0.00214 1.74738 A17 2.20187 0.00000 0.00000 -0.00141 -0.00141 2.20047 A18 1.87733 -0.00002 0.00000 0.00057 0.00056 1.87789 A19 1.54643 0.00001 0.00000 0.00315 0.00316 1.54958 A20 1.71080 -0.00001 0.00000 0.00322 0.00322 1.71402 A21 1.65465 0.00001 0.00000 -0.00057 -0.00057 1.65408 A22 1.68865 0.00001 0.00000 0.00072 0.00072 1.68937 A23 2.02922 0.00000 0.00000 -0.00047 -0.00047 2.02875 A24 2.09396 0.00001 0.00000 -0.00078 -0.00079 2.09317 A25 2.09315 -0.00002 0.00000 -0.00005 -0.00005 2.09310 A26 1.71100 -0.00002 0.00000 0.00088 0.00089 1.71188 A27 1.65572 0.00001 0.00000 -0.00228 -0.00228 1.65344 A28 1.68903 0.00000 0.00000 -0.00405 -0.00405 1.68498 A29 2.02905 0.00001 0.00000 -0.00013 -0.00013 2.02892 A30 2.09389 0.00001 0.00000 0.00100 0.00100 2.09489 A31 2.09274 -0.00002 0.00000 0.00127 0.00125 2.09400 A32 1.92140 -0.00001 0.00000 -0.00052 -0.00052 1.92088 A33 1.87536 0.00000 0.00000 -0.00022 -0.00022 1.87514 A34 1.98197 0.00001 0.00000 0.00094 0.00093 1.98290 A35 1.85777 0.00000 0.00000 0.00022 0.00022 1.85799 A36 1.91886 0.00001 0.00000 -0.00022 -0.00022 1.91864 A37 1.90378 -0.00001 0.00000 -0.00024 -0.00024 1.90355 A38 1.98194 0.00002 0.00000 0.00038 0.00038 1.98232 A39 1.92130 -0.00001 0.00000 -0.00010 -0.00010 1.92120 A40 1.87558 -0.00001 0.00000 -0.00018 -0.00018 1.87540 A41 1.91890 0.00000 0.00000 -0.00053 -0.00052 1.91837 A42 1.90378 -0.00001 0.00000 0.00024 0.00024 1.90402 A43 1.85764 0.00000 0.00000 0.00019 0.00019 1.85783 A44 2.10715 0.00000 0.00000 0.00062 0.00062 2.10777 A45 2.06316 0.00001 0.00000 0.00060 0.00060 2.06375 A46 2.10024 -0.00001 0.00000 -0.00091 -0.00091 2.09933 A47 2.06331 0.00001 0.00000 0.00074 0.00074 2.06405 A48 2.10709 0.00000 0.00000 0.00050 0.00050 2.10760 A49 2.10017 0.00000 0.00000 -0.00083 -0.00083 2.09934 D1 3.12618 -0.00001 0.00000 0.02107 0.02108 -3.13592 D2 -0.00816 0.00000 0.00000 0.01915 0.01916 0.01099 D3 -3.12638 0.00002 0.00000 -0.01820 -0.01821 3.13859 D4 0.00830 -0.00001 0.00000 -0.01772 -0.01773 -0.00943 D5 2.68616 0.00000 0.00000 -0.01567 -0.01567 2.67050 D6 0.00488 0.00000 0.00000 -0.01328 -0.01326 -0.00838 D7 -1.95006 0.00002 0.00000 -0.01420 -0.01419 -1.96425 D8 -0.44627 0.00002 0.00000 -0.01810 -0.01810 -0.46437 D9 -3.12755 0.00002 0.00000 -0.01570 -0.01570 3.13994 D10 1.20069 0.00003 0.00000 -0.01662 -0.01662 1.18407 D11 -0.00524 0.00001 0.00000 0.00941 0.00940 0.00416 D12 -2.68794 0.00002 0.00000 0.01556 0.01556 -2.67238 D13 1.94919 0.00000 0.00000 0.01096 0.01095 1.96015 D14 3.12761 -0.00002 0.00000 0.01002 0.01001 3.13763 D15 0.44492 -0.00002 0.00000 0.01617 0.01617 0.46109 D16 -1.20114 -0.00004 0.00000 0.01157 0.01156 -1.18957 D17 0.00021 -0.00001 0.00000 0.00228 0.00228 0.00250 D18 2.64957 -0.00002 0.00000 -0.00443 -0.00444 2.64513 D19 -1.86183 -0.00002 0.00000 -0.00046 -0.00046 -1.86229 D20 -2.64763 0.00000 0.00000 0.00557 0.00558 -2.64205 D21 0.00173 -0.00001 0.00000 -0.00114 -0.00114 0.00058 D22 1.77351 -0.00002 0.00000 0.00283 0.00283 1.77634 D23 1.86226 0.00002 0.00000 0.00788 0.00789 1.87015 D24 -1.77157 0.00001 0.00000 0.00116 0.00116 -1.77040 D25 0.00022 0.00000 0.00000 0.00514 0.00514 0.00536 D26 -1.18077 0.00002 0.00000 -0.00254 -0.00255 -1.18332 D27 3.05318 0.00001 0.00000 -0.00209 -0.00210 3.05107 D28 0.94254 0.00003 0.00000 -0.00226 -0.00228 0.94026 D29 0.92697 0.00000 0.00000 -0.00439 -0.00439 0.92258 D30 -1.12227 -0.00001 0.00000 -0.00395 -0.00395 -1.12622 D31 3.05028 0.00001 0.00000 -0.00412 -0.00412 3.04615 D32 -3.12749 -0.00001 0.00000 -0.00493 -0.00493 -3.13241 D33 1.10646 -0.00001 0.00000 -0.00449 -0.00448 1.10198 D34 -1.00418 0.00000 0.00000 -0.00466 -0.00466 -1.00884 D35 1.18013 -0.00001 0.00000 -0.00564 -0.00563 1.17449 D36 -3.05390 0.00000 0.00000 -0.00570 -0.00568 -3.05959 D37 -0.94311 -0.00002 0.00000 -0.00573 -0.00572 -0.94884 D38 3.12694 0.00001 0.00000 -0.00431 -0.00432 3.12262 D39 -1.10709 0.00001 0.00000 -0.00436 -0.00437 -1.11146 D40 1.00370 0.00000 0.00000 -0.00440 -0.00441 0.99929 D41 -0.92771 0.00000 0.00000 -0.00449 -0.00450 -0.93220 D42 1.12145 0.00001 0.00000 -0.00455 -0.00455 1.11690 D43 -3.05095 0.00000 0.00000 -0.00458 -0.00459 -3.05553 D44 1.19503 0.00002 0.00000 0.00092 0.00092 1.19595 D45 -0.96487 0.00001 0.00000 0.00141 0.00141 -0.96347 D46 -2.98106 0.00001 0.00000 0.00134 0.00133 -2.97973 D47 2.96477 0.00001 0.00000 0.00418 0.00418 2.96894 D48 0.80487 0.00000 0.00000 0.00466 0.00466 0.80953 D49 -1.21132 0.00000 0.00000 0.00459 0.00459 -1.20673 D50 -0.56137 0.00001 0.00000 0.00043 0.00043 -0.56094 D51 -2.72127 -0.00001 0.00000 0.00092 0.00092 -2.72035 D52 1.54573 0.00000 0.00000 0.00085 0.00085 1.54658 D53 -1.14940 -0.00003 0.00000 -0.00203 -0.00202 -1.15142 D54 1.82275 -0.00002 0.00000 0.00064 0.00065 1.82340 D55 -2.95279 -0.00002 0.00000 -0.00608 -0.00608 -2.95887 D56 0.01936 -0.00001 0.00000 -0.00341 -0.00341 0.01595 D57 0.58764 -0.00001 0.00000 -0.00227 -0.00227 0.58537 D58 -2.72339 0.00000 0.00000 0.00040 0.00040 -2.72300 D59 0.96611 -0.00001 0.00000 -0.00092 -0.00092 0.96519 D60 2.98238 -0.00001 0.00000 -0.00105 -0.00105 2.98133 D61 -1.19383 -0.00002 0.00000 -0.00091 -0.00091 -1.19474 D62 -0.80439 0.00000 0.00000 -0.00071 -0.00071 -0.80510 D63 1.21188 0.00000 0.00000 -0.00084 -0.00084 1.21104 D64 -2.96433 -0.00001 0.00000 -0.00070 -0.00070 -2.96503 D65 2.72352 0.00000 0.00000 -0.00678 -0.00679 2.71673 D66 -1.54340 -0.00001 0.00000 -0.00691 -0.00691 -1.55031 D67 0.56357 -0.00002 0.00000 -0.00678 -0.00678 0.55680 D68 -1.82202 0.00001 0.00000 -0.00153 -0.00153 -1.82355 D69 1.14997 0.00003 0.00000 0.00041 0.00041 1.15038 D70 -0.01817 0.00000 0.00000 -0.00274 -0.00274 -0.02091 D71 2.95382 0.00001 0.00000 -0.00080 -0.00080 2.95301 D72 2.72273 0.00000 0.00000 0.00332 0.00332 2.72605 D73 -0.58847 0.00002 0.00000 0.00525 0.00526 -0.58322 D74 -0.00137 0.00000 0.00000 0.00392 0.00392 0.00256 D75 2.15984 0.00001 0.00000 0.00367 0.00367 2.16351 D76 -2.09251 0.00001 0.00000 0.00373 0.00373 -2.08878 D77 -2.16269 0.00000 0.00000 0.00410 0.00410 -2.15860 D78 -0.00149 0.00000 0.00000 0.00384 0.00384 0.00235 D79 2.02935 0.00000 0.00000 0.00391 0.00391 2.03325 D80 2.08953 0.00000 0.00000 0.00409 0.00409 2.09361 D81 -2.03245 0.00000 0.00000 0.00383 0.00383 -2.02862 D82 -0.00162 0.00000 0.00000 0.00390 0.00390 0.00228 D83 0.00011 0.00000 0.00000 -0.00067 -0.00067 -0.00056 D84 -2.97274 -0.00001 0.00000 -0.00346 -0.00346 -2.97619 D85 2.97279 0.00001 0.00000 0.00142 0.00142 2.97420 D86 -0.00006 0.00000 0.00000 -0.00137 -0.00137 -0.00143 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.032853 0.001800 NO RMS Displacement 0.005129 0.001200 NO Predicted change in Energy=-1.493343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.156436 -0.005950 -0.247573 2 6 0 1.468605 1.138073 0.206986 3 8 0 1.940303 2.216778 -0.116818 4 6 0 1.465206 -1.144659 0.214913 5 8 0 1.935241 -2.226933 -0.098910 6 6 0 0.289711 0.706320 1.010623 7 1 0 -0.112848 1.353916 1.793929 8 6 0 0.286268 -0.703724 1.013772 9 1 0 -0.120332 -1.344813 1.800567 10 6 0 -1.315517 -1.355924 -0.281730 11 6 0 -1.321150 1.359938 -0.283483 12 1 0 -1.171167 2.447137 -0.180643 13 1 0 -1.165474 -2.443484 -0.182180 14 6 0 -2.400563 0.761556 0.551872 15 1 0 -2.329255 1.143955 1.604710 16 1 0 -3.384436 1.128336 0.145261 17 6 0 -2.398819 -0.761186 0.551474 18 1 0 -2.329108 -1.143685 1.604354 19 1 0 -3.380773 -1.130507 0.142494 20 6 0 -0.881884 0.701358 -1.428504 21 1 0 -0.400685 1.256801 -2.247848 22 6 0 -0.879313 -0.696528 -1.427731 23 1 0 -0.397254 -1.251107 -2.247134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410151 0.000000 3 O 2.237036 1.221046 0.000000 4 C 1.410089 2.282748 3.411015 0.000000 5 O 2.236916 3.410951 4.443750 1.220956 0.000000 6 C 2.361154 1.490649 2.505407 2.332608 3.541581 7 H 3.341649 2.250771 2.934436 3.350585 4.538721 8 C 2.361230 2.332604 3.541666 1.490803 2.505461 9 H 3.342320 3.350962 4.539550 2.251286 2.934540 10 C 3.725326 3.769642 4.836503 2.832615 3.370387 11 C 3.736382 2.841218 3.376245 3.779575 4.848071 12 H 4.134617 2.971919 3.120639 4.473022 5.612787 13 H 4.120793 4.462889 5.600729 2.960593 3.109384 14 C 4.689821 3.902713 4.626871 4.323351 5.306013 15 H 4.987450 4.046901 4.726916 4.644053 5.696590 16 H 5.669409 4.853444 5.441162 5.356341 6.294157 17 C 4.686065 4.322364 5.304985 3.897565 4.621200 18 H 4.984394 4.645610 5.699388 4.040714 4.717967 19 H 5.663697 5.354165 6.291694 4.846541 5.433271 20 C 3.335607 2.896610 3.461468 3.408435 4.275383 21 H 3.483462 3.087807 3.308031 3.913279 4.712843 22 C 3.329481 3.398644 4.260995 2.897563 3.468374 23 H 3.474189 3.900297 4.693468 3.088974 3.317776 6 7 8 9 10 6 C 0.000000 7 H 1.093163 0.000000 8 C 1.410051 2.236475 0.000000 9 H 2.235909 2.698747 1.093327 0.000000 10 C 2.915438 3.619117 2.160881 2.400948 0.000000 11 C 2.167210 2.403263 2.919823 3.619517 2.715868 12 H 2.565877 2.492812 3.671331 4.405489 3.807141 13 H 3.669006 4.408319 2.562152 2.496134 1.102366 14 C 2.729666 2.669689 3.095070 3.345965 2.521098 15 H 2.720928 2.234356 3.256392 3.333417 3.291765 16 H 3.798198 3.670461 4.193427 4.417112 3.261027 17 C 3.097190 3.353061 2.725200 2.663148 1.490464 18 H 3.260867 3.344512 2.717084 2.226577 2.151679 19 H 4.195239 4.424809 3.793212 3.664097 2.120391 20 C 2.705919 3.376585 3.050171 3.897906 2.394897 21 H 3.375990 4.053177 3.867005 4.820441 3.395418 22 C 3.046337 3.894982 2.705470 3.379088 1.392263 23 H 3.862178 4.816350 3.376439 4.058244 2.171867 11 12 13 14 15 11 C 0.000000 12 H 1.102303 0.000000 13 H 3.807954 4.890624 0.000000 14 C 1.490306 2.211148 3.512343 0.000000 15 H 2.151324 2.495383 4.173377 1.122400 0.000000 16 H 2.120050 2.596923 4.217690 1.125996 1.801012 17 C 2.521446 3.512330 2.211224 1.522743 2.178006 18 H 3.293636 4.173853 2.497043 2.177790 2.287641 19 H 3.259727 4.217382 2.595548 2.169862 2.901197 20 C 1.392033 2.165315 3.394668 2.496377 3.389862 21 H 2.171778 2.506766 4.306274 3.476091 4.309793 22 C 2.394489 3.394560 2.164519 2.891200 3.832155 23 H 3.395153 4.306545 2.505187 3.987291 4.930076 16 17 18 19 20 16 H 0.000000 17 C 2.169503 0.000000 18 H 2.899095 1.122373 0.000000 19 H 2.258848 1.126009 1.800891 0.000000 20 C 2.986941 2.891442 3.833650 3.473933 0.000000 21 H 3.827041 3.987607 4.931593 4.504874 1.100633 22 C 3.475641 2.496063 3.390487 2.985171 1.397888 23 H 4.506502 3.475412 4.310169 3.824428 2.171897 21 22 23 21 H 0.000000 22 C 2.171904 0.000000 23 H 2.507910 1.100618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.167288 -0.002691 0.202684 2 6 0 1.468087 -1.142508 -0.245046 3 8 0 1.941884 -2.224124 0.065720 4 6 0 1.471789 1.140236 -0.242678 5 8 0 1.950602 2.219617 0.067824 6 6 0 0.276867 -0.703468 -1.026245 7 1 0 -0.141208 -1.346256 -1.805374 8 6 0 0.277841 0.706579 -1.023013 9 1 0 -0.140250 1.352486 -1.799782 10 6 0 -1.299261 1.357844 0.302887 11 6 0 -1.313473 -1.357967 0.292561 12 1 0 -1.168736 -2.445147 0.182272 13 1 0 -1.147512 2.445376 0.205635 14 6 0 -2.405246 -0.752465 -0.521324 15 1 0 -2.353341 -1.130303 -1.576941 16 1 0 -3.383110 -1.118042 -0.099420 17 6 0 -2.398668 0.770246 -0.514130 18 1 0 -2.345935 1.157302 -1.566332 19 1 0 -3.372238 1.140743 -0.086590 20 6 0 -0.852415 -0.705950 1.432761 21 1 0 -0.358904 -1.266591 2.241169 22 6 0 -0.845426 0.691910 1.438211 23 1 0 -0.347534 1.241272 2.251639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565132 0.8567786 0.6496890 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4097205523 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514646027125E-01 A.U. after 14 cycles Convg = 0.3166D-08 -V/T = 0.9989 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 8 -0.001173674 0.000004094 -0.000135296 2 6 -0.000308725 -0.001060821 0.000247424 3 8 -0.000306281 -0.001493665 0.000554786 4 6 -0.000215874 0.001232017 0.000304180 5 8 -0.000310292 0.001333777 0.000447971 6 6 0.001134252 -0.001568670 -0.000453161 7 1 -0.000160005 -0.000180310 -0.000346190 8 6 0.001287164 0.001693760 -0.000366113 9 1 -0.000023373 0.000147405 -0.000330547 10 6 -0.000265949 -0.000271703 0.000222920 11 6 0.000162375 0.000063166 0.000490794 12 1 0.000036572 0.000009375 -0.000005136 13 1 0.000123289 -0.000018681 0.000158190 14 6 -0.000043042 0.000095880 0.000078709 15 1 -0.000024064 0.000033475 0.000045933 16 1 -0.000095465 0.000056522 -0.000007463 17 6 -0.000040220 -0.000041192 0.000093152 18 1 -0.000049563 -0.000061348 0.000051389 19 1 -0.000067093 -0.000010419 -0.000021773 20 6 0.000147427 -0.000549382 -0.000456227 21 1 0.000050112 0.000023946 0.000025674 22 6 0.000049984 0.000580988 -0.000633752 23 1 0.000092446 -0.000018215 0.000034535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693760 RMS 0.000535941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002324933 RMS 0.000391429 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07379 -0.00113 0.00688 0.00877 0.01048 Eigenvalues --- 0.01356 0.01602 0.01939 0.02145 0.02437 Eigenvalues --- 0.02559 0.03064 0.03178 0.03540 0.03779 Eigenvalues --- 0.03958 0.04294 0.05059 0.05126 0.05315 Eigenvalues --- 0.06090 0.06995 0.07276 0.07392 0.08249 Eigenvalues --- 0.08476 0.08684 0.08710 0.09824 0.10848 Eigenvalues --- 0.11399 0.12999 0.13142 0.14939 0.15393 Eigenvalues --- 0.15769 0.20142 0.22234 0.25001 0.25050 Eigenvalues --- 0.27531 0.30135 0.31047 0.31096 0.31327 Eigenvalues --- 0.31415 0.31771 0.33003 0.33457 0.33476 Eigenvalues --- 0.33694 0.33758 0.33851 0.34276 0.34283 Eigenvalues --- 0.34658 0.37834 0.43081 0.43185 0.46966 Eigenvalues --- 0.58840 0.94884 0.95533 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 0.58782 0.55717 -0.15415 -0.13651 -0.13255 D18 D20 D73 D57 D50 1 0.12814 -0.12413 0.11826 -0.11727 0.11593 RFO step: Lambda0=3.016551760D-07 Lambda=-1.13164020D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06817407 RMS(Int)= 0.00340130 Iteration 2 RMS(Cart)= 0.00403132 RMS(Int)= 0.00055321 Iteration 3 RMS(Cart)= 0.00002426 RMS(Int)= 0.00055270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66480 -0.00169 0.00000 0.02183 0.02176 2.68655 R2 2.66468 -0.00171 0.00000 0.01697 0.01696 2.68164 R3 2.30744 -0.00158 0.00000 0.00901 0.00901 2.31645 R4 2.81692 -0.00155 0.00000 0.00956 0.00952 2.82644 R5 2.30727 -0.00142 0.00000 0.00887 0.00887 2.31614 R6 2.81721 -0.00150 0.00000 0.01959 0.01966 2.83687 R7 2.06578 -0.00030 0.00000 0.00111 0.00111 2.06689 R8 2.66461 -0.00232 0.00000 0.03753 0.03744 2.70205 R9 4.09543 -0.00010 0.00000 0.01183 0.01182 4.10725 R10 2.06609 -0.00032 0.00000 0.00373 0.00373 2.06982 R11 4.08347 0.00016 0.00000 -0.05803 -0.05810 4.02537 R12 2.08317 0.00005 0.00000 -0.00159 -0.00159 2.08158 R13 2.81657 0.00015 0.00000 -0.00264 -0.00246 2.81411 R14 2.63100 0.00054 0.00000 0.00358 0.00364 2.63464 R15 2.08305 0.00001 0.00000 -0.00173 -0.00173 2.08132 R16 2.81627 0.00013 0.00000 -0.00675 -0.00677 2.80950 R17 2.63056 0.00045 0.00000 0.00288 0.00275 2.63331 R18 2.12103 0.00005 0.00000 0.00015 0.00015 2.12118 R19 2.12782 0.00010 0.00000 -0.00121 -0.00121 2.12661 R20 2.87757 0.00004 0.00000 0.00113 0.00134 2.87891 R21 2.12098 0.00007 0.00000 -0.00001 -0.00001 2.12097 R22 2.12785 0.00007 0.00000 -0.00066 -0.00066 2.12719 R23 2.07990 0.00001 0.00000 0.00047 0.00047 2.08037 R24 2.64162 -0.00051 0.00000 -0.01163 -0.01170 2.62993 R25 2.07987 0.00002 0.00000 0.00078 0.00078 2.08065 A1 1.88632 -0.00079 0.00000 0.01415 0.01197 1.89829 A2 2.02951 -0.00051 0.00000 0.00542 0.00558 2.03509 A3 1.90135 0.00055 0.00000 -0.00833 -0.01047 1.89088 A4 2.35232 -0.00004 0.00000 0.00255 0.00268 2.35499 A5 2.02952 -0.00045 0.00000 0.00763 0.00799 2.03751 A6 1.90134 0.00052 0.00000 -0.00726 -0.00892 1.89243 A7 2.35230 -0.00007 0.00000 -0.00067 -0.00032 2.35198 A8 2.10129 0.00015 0.00000 0.03443 0.03410 2.13539 A9 1.86792 -0.00015 0.00000 0.00499 0.00349 1.87141 A10 1.75032 -0.00009 0.00000 -0.06260 -0.06114 1.68918 A11 2.20174 0.00000 0.00000 -0.00749 -0.00779 2.19395 A12 1.54628 -0.00014 0.00000 0.00439 0.00551 1.55179 A13 1.87665 0.00026 0.00000 -0.00814 -0.01038 1.86627 A14 1.86778 -0.00013 0.00000 -0.00216 -0.00228 1.86551 A15 2.10167 0.00013 0.00000 0.01670 0.01673 2.11840 A16 1.74738 -0.00007 0.00000 -0.00577 -0.00507 1.74231 A17 2.20047 0.00000 0.00000 -0.00711 -0.00699 2.19348 A18 1.87789 0.00021 0.00000 -0.00114 -0.00288 1.87501 A19 1.54958 -0.00011 0.00000 -0.00620 -0.00543 1.54416 A20 1.71402 0.00011 0.00000 -0.06449 -0.06371 1.65031 A21 1.65408 -0.00008 0.00000 0.01950 0.01925 1.67332 A22 1.68937 -0.00012 0.00000 0.01081 0.01031 1.69967 A23 2.02875 -0.00007 0.00000 0.01622 0.01632 2.04507 A24 2.09317 -0.00007 0.00000 0.00354 0.00297 2.09614 A25 2.09310 0.00018 0.00000 -0.00664 -0.00671 2.08638 A26 1.71188 0.00011 0.00000 -0.05862 -0.05751 1.65437 A27 1.65344 -0.00005 0.00000 -0.01426 -0.01489 1.63855 A28 1.68498 -0.00007 0.00000 0.03076 0.03069 1.71567 A29 2.02892 -0.00007 0.00000 0.02699 0.02620 2.05512 A30 2.09489 -0.00010 0.00000 -0.00298 -0.00298 2.09191 A31 2.09400 0.00018 0.00000 -0.00844 -0.00847 2.08553 A32 1.92088 0.00004 0.00000 0.01063 0.01080 1.93168 A33 1.87514 0.00004 0.00000 0.00323 0.00334 1.87849 A34 1.98290 -0.00011 0.00000 -0.00685 -0.00737 1.97553 A35 1.85799 -0.00004 0.00000 -0.00649 -0.00658 1.85141 A36 1.91864 -0.00003 0.00000 0.00360 0.00351 1.92215 A37 1.90355 0.00012 0.00000 -0.00438 -0.00396 1.89958 A38 1.98232 -0.00012 0.00000 0.00247 0.00221 1.98454 A39 1.92120 0.00006 0.00000 0.00298 0.00306 1.92426 A40 1.87540 0.00003 0.00000 0.00300 0.00306 1.87846 A41 1.91837 -0.00004 0.00000 0.00248 0.00233 1.92070 A42 1.90402 0.00012 0.00000 -0.00734 -0.00705 1.89697 A43 1.85783 -0.00004 0.00000 -0.00419 -0.00424 1.85359 A44 2.10777 0.00000 0.00000 -0.02006 -0.01999 2.08778 A45 2.06375 -0.00007 0.00000 0.00188 0.00168 2.06543 A46 2.09933 0.00004 0.00000 0.01635 0.01634 2.11567 A47 2.06405 -0.00012 0.00000 -0.00425 -0.00445 2.05960 A48 2.10760 0.00004 0.00000 -0.01980 -0.01991 2.08769 A49 2.09934 0.00005 0.00000 0.01879 0.01843 2.11777 D1 -3.13592 -0.00026 0.00000 -0.17603 -0.17573 2.97153 D2 0.01099 -0.00028 0.00000 -0.12042 -0.12018 -0.10918 D3 3.13859 0.00023 0.00000 0.13820 0.13801 -3.00658 D4 -0.00943 0.00027 0.00000 0.09873 0.09845 0.08902 D5 2.67050 0.00016 0.00000 0.15399 0.15476 2.82526 D6 -0.00838 0.00017 0.00000 0.09670 0.09580 0.08742 D7 -1.96425 -0.00003 0.00000 0.12929 0.12981 -1.83443 D8 -0.46437 0.00014 0.00000 0.22423 0.22495 -0.23942 D9 3.13994 0.00016 0.00000 0.16694 0.16600 -2.97725 D10 1.18407 -0.00005 0.00000 0.19954 0.20001 1.38408 D11 0.00416 -0.00016 0.00000 -0.03800 -0.03746 -0.03329 D12 -2.67238 -0.00015 0.00000 -0.04927 -0.04917 -2.72154 D13 1.96015 0.00000 0.00000 -0.04224 -0.04334 1.91681 D14 3.13763 -0.00010 0.00000 -0.08782 -0.08719 3.05044 D15 0.46109 -0.00009 0.00000 -0.09910 -0.09889 0.36219 D16 -1.18957 0.00005 0.00000 -0.09207 -0.09307 -1.28264 D17 0.00250 -0.00001 0.00000 -0.03472 -0.03487 -0.03237 D18 2.64513 0.00002 0.00000 -0.01430 -0.01427 2.63086 D19 -1.86229 0.00004 0.00000 -0.02681 -0.02701 -1.88930 D20 -2.64205 -0.00004 0.00000 -0.11095 -0.11085 -2.75290 D21 0.00058 -0.00002 0.00000 -0.09053 -0.09025 -0.08967 D22 1.77634 0.00000 0.00000 -0.10304 -0.10299 1.67335 D23 1.87015 -0.00007 0.00000 -0.10664 -0.10620 1.76395 D24 -1.77040 -0.00004 0.00000 -0.08622 -0.08560 -1.85600 D25 0.00536 -0.00002 0.00000 -0.09874 -0.09834 -0.09299 D26 -1.18332 -0.00007 0.00000 0.08078 0.08100 -1.10232 D27 3.05107 0.00000 0.00000 0.06582 0.06517 3.11624 D28 0.94026 -0.00017 0.00000 0.07196 0.07168 1.01194 D29 0.92258 0.00005 0.00000 0.11178 0.11239 1.03497 D30 -1.12622 0.00012 0.00000 0.09683 0.09656 -1.02965 D31 3.04615 -0.00005 0.00000 0.10297 0.10308 -3.13396 D32 -3.13241 0.00005 0.00000 0.10370 0.10396 -3.02845 D33 1.10198 0.00012 0.00000 0.08875 0.08813 1.19011 D34 -1.00884 -0.00005 0.00000 0.09489 0.09464 -0.91420 D35 1.17449 0.00010 0.00000 0.07894 0.07939 1.25389 D36 -3.05959 0.00004 0.00000 0.08868 0.08897 -2.97062 D37 -0.94884 0.00018 0.00000 0.08741 0.08784 -0.86100 D38 3.12262 0.00000 0.00000 0.07384 0.07393 -3.08663 D39 -1.11146 -0.00007 0.00000 0.08358 0.08351 -1.02795 D40 0.99929 0.00008 0.00000 0.08231 0.08238 1.08167 D41 -0.93220 0.00000 0.00000 0.06359 0.06379 -0.86842 D42 1.11690 -0.00007 0.00000 0.07334 0.07336 1.19027 D43 -3.05553 0.00008 0.00000 0.07206 0.07224 -2.98330 D44 1.19595 -0.00023 0.00000 0.02800 0.02716 1.22311 D45 -0.96347 -0.00013 0.00000 0.02064 0.02009 -0.94338 D46 -2.97973 -0.00013 0.00000 0.02239 0.02181 -2.95792 D47 2.96894 -0.00016 0.00000 -0.03172 -0.03198 2.93696 D48 0.80953 -0.00006 0.00000 -0.03908 -0.03905 0.77048 D49 -1.20673 -0.00006 0.00000 -0.03733 -0.03734 -1.24406 D50 -0.56094 -0.00007 0.00000 0.00491 0.00493 -0.55601 D51 -2.72035 0.00002 0.00000 -0.00245 -0.00214 -2.72249 D52 1.54658 0.00002 0.00000 -0.00070 -0.00042 1.54615 D53 -1.15142 0.00022 0.00000 -0.00330 -0.00250 -1.15392 D54 1.82340 0.00006 0.00000 -0.03712 -0.03636 1.78703 D55 -2.95887 0.00018 0.00000 0.06536 0.06565 -2.89321 D56 0.01595 0.00002 0.00000 0.03154 0.03179 0.04774 D57 0.58537 0.00009 0.00000 0.02468 0.02477 0.61015 D58 -2.72300 -0.00007 0.00000 -0.00914 -0.00909 -2.73209 D59 0.96519 0.00008 0.00000 0.02626 0.02642 0.99161 D60 2.98133 0.00008 0.00000 0.02591 0.02616 3.00749 D61 -1.19474 0.00018 0.00000 0.01836 0.01891 -1.17584 D62 -0.80510 0.00000 0.00000 0.09495 0.09529 -0.70981 D63 1.21104 0.00000 0.00000 0.09460 0.09503 1.30607 D64 -2.96503 0.00010 0.00000 0.08705 0.08778 -2.87726 D65 2.71673 0.00000 0.00000 0.05207 0.05174 2.76848 D66 -1.55031 0.00000 0.00000 0.05172 0.05149 -1.49883 D67 0.55680 0.00010 0.00000 0.04417 0.04423 0.60103 D68 -1.82355 -0.00004 0.00000 -0.00648 -0.00733 -1.83088 D69 1.15038 -0.00016 0.00000 -0.01722 -0.01830 1.13208 D70 -0.02091 0.00002 0.00000 -0.05747 -0.05714 -0.07805 D71 2.95301 -0.00010 0.00000 -0.06821 -0.06811 2.88490 D72 2.72605 0.00003 0.00000 -0.00653 -0.00636 2.71968 D73 -0.58322 -0.00009 0.00000 -0.01727 -0.01733 -0.60055 D74 0.00256 -0.00001 0.00000 -0.03647 -0.03651 -0.03395 D75 2.16351 -0.00006 0.00000 -0.02885 -0.02906 2.13445 D76 -2.08878 -0.00006 0.00000 -0.03673 -0.03689 -2.12566 D77 -2.15860 0.00005 0.00000 -0.04819 -0.04799 -2.20659 D78 0.00235 0.00000 0.00000 -0.04057 -0.04054 -0.03819 D79 2.03325 0.00000 0.00000 -0.04845 -0.04837 1.98488 D80 2.09361 0.00004 0.00000 -0.03989 -0.03977 2.05384 D81 -2.02862 0.00000 0.00000 -0.03227 -0.03231 -2.06093 D82 0.00228 0.00000 0.00000 -0.04014 -0.04014 -0.03787 D83 -0.00056 -0.00001 0.00000 -0.01946 -0.01958 -0.02013 D84 -2.97619 0.00015 0.00000 0.01800 0.01874 -2.95745 D85 2.97420 -0.00013 0.00000 -0.03376 -0.03437 2.93984 D86 -0.00143 0.00003 0.00000 0.00370 0.00395 0.00252 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.382928 0.001800 NO RMS Displacement 0.067936 0.001200 NO Predicted change in Energy=-3.566657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.056415 0.069084 -0.365865 2 6 0 1.427241 1.183552 0.253189 3 8 0 1.957410 2.276037 0.085819 4 6 0 1.450289 -1.121346 0.112916 5 8 0 1.977057 -2.178554 -0.214262 6 6 0 0.267255 0.683968 1.054395 7 1 0 -0.199090 1.280489 1.843682 8 6 0 0.294479 -0.744344 0.993598 9 1 0 -0.078071 -1.423880 1.767626 10 6 0 -1.323866 -1.361156 -0.246552 11 6 0 -1.290557 1.345905 -0.309060 12 1 0 -1.057404 2.416994 -0.202018 13 1 0 -1.142931 -2.437465 -0.097624 14 6 0 -2.392663 0.791108 0.520342 15 1 0 -2.359004 1.215077 1.559129 16 1 0 -3.364629 1.139591 0.072833 17 6 0 -2.394232 -0.731356 0.575203 18 1 0 -2.321144 -1.078065 1.640176 19 1 0 -3.383849 -1.105120 0.190401 20 6 0 -0.871435 0.654741 -1.444156 21 1 0 -0.374173 1.200417 -2.260803 22 6 0 -0.899707 -0.736434 -1.418551 23 1 0 -0.424198 -1.333570 -2.212018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421663 0.000000 3 O 2.254875 1.225812 0.000000 4 C 1.419064 2.309278 3.435130 0.000000 5 O 2.254142 3.438686 4.464729 1.225650 0.000000 6 C 2.365652 1.495687 2.515839 2.354806 3.567484 7 H 3.381849 2.276844 2.954944 3.388925 4.575557 8 C 2.369435 2.355449 3.565404 1.501209 2.519316 9 H 3.367009 3.370190 4.545441 2.272768 2.953128 10 C 3.672346 3.780724 4.909828 2.807609 3.400776 11 C 3.582698 2.780092 3.401524 3.711823 4.807088 12 H 3.903254 2.811059 3.031801 4.348282 5.507010 13 H 4.073151 4.454281 5.644720 2.915697 3.132885 14 C 4.593580 3.849293 4.617030 4.311817 5.334135 15 H 4.951245 4.005262 4.682703 4.696927 5.784728 16 H 5.543118 4.795464 5.442038 5.319481 6.294928 17 C 4.618936 4.286516 5.312315 3.891805 4.671810 18 H 4.950068 4.592279 5.654383 4.069165 4.808799 19 H 5.593269 5.328090 6.322357 4.834786 5.482274 20 C 3.174589 2.905948 3.601637 3.312003 4.201679 21 H 3.283057 3.092820 3.478487 3.788640 4.597179 22 C 3.239701 3.449021 4.416019 2.831259 3.435956 23 H 3.395461 3.980072 4.897077 2.994004 3.235900 6 7 8 9 10 6 C 0.000000 7 H 1.093750 0.000000 8 C 1.429865 2.250823 0.000000 9 H 2.251881 2.708143 1.095299 0.000000 10 C 2.899425 3.551407 2.130134 2.369146 0.000000 11 C 2.173465 2.414514 2.928890 3.668031 2.707987 12 H 2.517275 2.492637 3.640212 4.426160 3.787796 13 H 3.613740 4.299149 2.474585 2.374961 1.101526 14 C 2.715117 2.608158 3.130866 3.437910 2.522438 15 H 2.726550 2.179559 3.346660 3.494312 3.311944 16 H 3.789675 3.629931 4.217356 4.499463 3.243525 17 C 3.052258 3.236543 2.721101 2.695564 1.489165 18 H 3.185547 3.179198 2.714943 2.273149 2.152776 19 H 4.156667 4.308962 3.782245 3.676604 2.121323 20 C 2.745947 3.413721 3.042933 3.907126 2.388052 21 H 3.415946 4.108998 3.849717 4.816933 3.394227 22 C 3.081364 3.898847 2.691580 3.361456 1.394191 23 H 3.901028 4.830391 3.337612 3.995688 2.161763 11 12 13 14 15 11 C 0.000000 12 H 1.101385 0.000000 13 H 3.792148 4.856334 0.000000 14 C 1.486723 2.224461 3.516731 0.000000 15 H 2.156113 2.498081 4.191030 1.122480 0.000000 16 H 2.119004 2.651526 4.214300 1.125354 1.796123 17 C 2.512972 3.507604 2.220193 1.523453 2.181274 18 H 3.276775 4.148030 2.501220 2.180126 2.294886 19 H 3.261725 4.239295 2.622940 2.164946 2.882194 20 C 1.393490 2.164029 3.383578 2.488370 3.398023 21 H 2.161071 2.487057 4.301688 3.460723 4.304840 22 C 2.391625 3.383626 2.167375 2.884720 3.847665 23 H 3.398737 4.302066 2.491150 3.981822 4.945769 16 17 18 19 20 16 H 0.000000 17 C 2.166677 0.000000 18 H 2.909196 1.122371 0.000000 19 H 2.247870 1.125661 1.797754 0.000000 20 C 2.958437 2.884092 3.823267 3.475789 0.000000 21 H 3.793729 3.981873 4.919330 4.514648 1.100883 22 C 3.437955 2.491723 3.390133 2.982552 1.391698 23 H 4.470258 3.465876 4.301521 3.818814 2.177846 21 22 23 21 H 0.000000 22 C 2.176458 0.000000 23 H 2.534950 1.101032 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.077137 0.007906 0.307786 2 6 0 1.459696 -1.156535 -0.225101 3 8 0 2.018120 -2.224769 -0.002273 4 6 0 1.433600 1.152590 -0.230082 5 8 0 1.943451 2.239291 0.017607 6 6 0 0.271028 -0.733281 -1.028223 7 1 0 -0.199227 -1.388220 -1.767280 8 6 0 0.267206 0.696276 -1.057687 9 1 0 -0.137899 1.317511 -1.863687 10 6 0 -1.336535 1.355685 0.179513 11 6 0 -1.240449 -1.340706 0.410673 12 1 0 -0.985519 -2.411226 0.365428 13 1 0 -1.183437 2.424038 -0.040809 14 6 0 -2.373151 -0.862914 -0.425417 15 1 0 -2.353155 -1.350829 -1.436110 16 1 0 -3.326698 -1.202991 0.066027 17 6 0 -2.410475 0.652670 -0.575492 18 1 0 -2.369136 0.932903 -1.661529 19 1 0 -3.399449 1.028899 -0.191441 20 6 0 -0.811797 -0.570498 1.489955 21 1 0 -0.284124 -1.052833 2.327128 22 6 0 -0.872178 0.815370 1.377929 23 1 0 -0.392684 1.471381 2.120899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2460324 0.8641344 0.6532378 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6501904574 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.483758443993E-01 A.U. after 15 cycles Convg = 0.8057D-08 -V/T = 0.9990 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 8 -0.004527033 -0.000524379 0.007107750 2 6 0.002529539 -0.008366793 0.004859623 3 8 -0.007594677 -0.013361429 -0.001569335 4 6 0.002026845 0.007740806 0.005513501 5 8 -0.006949802 0.013324428 0.001296322 6 6 0.004307547 -0.017164908 -0.010471216 7 1 0.003946023 -0.000889863 -0.000358531 8 6 0.003930009 0.017769025 -0.007119396 9 1 0.002809129 0.001666273 -0.000470501 10 6 0.002556620 -0.000086823 0.005463987 11 6 0.004491274 0.000151607 0.005110358 12 1 -0.003166020 0.001293836 -0.000837257 13 1 -0.003425640 -0.001600571 -0.001746979 14 6 -0.002281879 0.000208021 0.000713902 15 1 0.000495528 -0.000156590 -0.000116333 16 1 -0.000631362 0.000417369 -0.000525320 17 6 -0.002469339 -0.001286458 0.001139115 18 1 0.000633691 0.000144795 0.000081301 19 1 -0.000295618 -0.000471567 -0.000320316 20 6 0.001071255 0.003711115 -0.002792783 21 1 -0.000002743 -0.001525538 -0.001242493 22 6 0.003016328 -0.002514868 -0.002197331 23 1 -0.000469674 0.001522514 -0.001518068 ------------------------------------------------------------------- Cartesian Forces: Max 0.017769025 RMS 0.005028808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021153544 RMS 0.003466750 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07394 -0.00423 0.00721 0.00906 0.01048 Eigenvalues --- 0.01337 0.01619 0.01968 0.02154 0.02455 Eigenvalues --- 0.02669 0.03045 0.03313 0.03539 0.03789 Eigenvalues --- 0.03996 0.04369 0.05026 0.05137 0.05337 Eigenvalues --- 0.06194 0.07152 0.07438 0.07574 0.08209 Eigenvalues --- 0.08647 0.08683 0.08729 0.09953 0.10796 Eigenvalues --- 0.11319 0.12848 0.13027 0.14766 0.15381 Eigenvalues --- 0.15692 0.20092 0.22236 0.24934 0.25012 Eigenvalues --- 0.27538 0.30105 0.31047 0.31097 0.31327 Eigenvalues --- 0.31418 0.31791 0.33079 0.33457 0.33511 Eigenvalues --- 0.33694 0.33792 0.34044 0.34277 0.34294 Eigenvalues --- 0.34844 0.37786 0.43187 0.44119 0.47180 Eigenvalues --- 0.58854 0.94885 0.96027 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 -0.58455 -0.56075 0.15403 0.13539 0.13316 D18 D20 D73 D57 D50 1 -0.12599 0.12590 -0.11662 0.11577 -0.11459 RFO step: Lambda0=2.064618359D-05 Lambda=-7.27695265D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07933279 RMS(Int)= 0.00309094 Iteration 2 RMS(Cart)= 0.00403508 RMS(Int)= 0.00066064 Iteration 3 RMS(Cart)= 0.00001217 RMS(Int)= 0.00066056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68655 -0.01454 0.00000 -0.04778 -0.04712 2.63944 R2 2.68164 -0.01449 0.00000 -0.05030 -0.05020 2.63144 R3 2.31645 -0.01498 0.00000 -0.02320 -0.02320 2.29324 R4 2.82644 -0.01236 0.00000 -0.05648 -0.05617 2.77027 R5 2.31614 -0.01483 0.00000 -0.02342 -0.02342 2.29272 R6 2.83687 -0.01239 0.00000 -0.04671 -0.04731 2.78957 R7 2.06689 -0.00243 0.00000 -0.01169 -0.01169 2.05520 R8 2.70205 -0.02115 0.00000 -0.08136 -0.08222 2.61984 R9 4.10725 0.00035 0.00000 0.07876 0.07861 4.18587 R10 2.06982 -0.00232 0.00000 -0.00752 -0.00752 2.06230 R11 4.02537 0.00173 0.00000 -0.03871 -0.03893 3.98644 R12 2.08158 0.00077 0.00000 0.00325 0.00325 2.08483 R13 2.81411 0.00100 0.00000 0.00984 0.00978 2.82389 R14 2.63464 0.00367 0.00000 0.01819 0.01842 2.65306 R15 2.08132 0.00051 0.00000 0.00037 0.00037 2.08168 R16 2.80950 0.00206 0.00000 0.00296 0.00335 2.81285 R17 2.63331 0.00229 0.00000 0.01088 0.01070 2.64401 R18 2.12118 -0.00015 0.00000 -0.00061 -0.00061 2.12057 R19 2.12661 0.00088 0.00000 0.00394 0.00394 2.13055 R20 2.87891 0.00009 0.00000 0.00400 0.00443 2.88334 R21 2.12097 0.00007 0.00000 0.00047 0.00047 2.12145 R22 2.12719 0.00053 0.00000 0.00157 0.00157 2.12877 R23 2.08037 0.00016 0.00000 0.00078 0.00078 2.08115 R24 2.62993 -0.00002 0.00000 0.00351 0.00357 2.63350 R25 2.08065 0.00007 0.00000 0.00029 0.00029 2.08094 A1 1.89829 -0.00665 0.00000 -0.03558 -0.03640 1.86189 A2 2.03509 -0.00380 0.00000 -0.02046 -0.02127 2.01382 A3 1.89088 0.00421 0.00000 0.02389 0.02249 1.91337 A4 2.35499 -0.00035 0.00000 0.00177 0.00095 2.35594 A5 2.03751 -0.00380 0.00000 -0.02113 -0.02056 2.01695 A6 1.89243 0.00444 0.00000 0.02842 0.02641 1.91884 A7 2.35198 -0.00060 0.00000 -0.00519 -0.00462 2.34736 A8 2.13539 0.00009 0.00000 0.00510 0.00528 2.14067 A9 1.87141 -0.00082 0.00000 0.00090 0.00085 1.87226 A10 1.68918 -0.00014 0.00000 -0.01981 -0.01874 1.67044 A11 2.19395 0.00011 0.00000 -0.00235 -0.00221 2.19174 A12 1.55179 -0.00092 0.00000 0.00608 0.00673 1.55852 A13 1.86627 0.00263 0.00000 0.00390 0.00145 1.86772 A14 1.86551 -0.00124 0.00000 -0.01071 -0.01144 1.85407 A15 2.11840 0.00023 0.00000 -0.01401 -0.01516 2.10324 A16 1.74231 0.00045 0.00000 0.03496 0.03650 1.77881 A17 2.19348 0.00020 0.00000 -0.00645 -0.00675 2.18672 A18 1.87501 0.00203 0.00000 0.00525 0.00269 1.87770 A19 1.54416 -0.00064 0.00000 0.02386 0.02502 1.56918 A20 1.65031 0.00283 0.00000 0.01917 0.02014 1.67045 A21 1.67332 -0.00090 0.00000 0.01405 0.01251 1.68584 A22 1.69967 -0.00095 0.00000 -0.00187 -0.00150 1.69817 A23 2.04507 -0.00125 0.00000 -0.01413 -0.01398 2.03109 A24 2.09614 -0.00078 0.00000 0.00054 0.00005 2.09619 A25 2.08638 0.00168 0.00000 0.00252 0.00245 2.08883 A26 1.65437 0.00240 0.00000 -0.01279 -0.01207 1.64231 A27 1.63855 -0.00075 0.00000 -0.01634 -0.01640 1.62216 A28 1.71567 -0.00073 0.00000 0.00451 0.00373 1.71940 A29 2.05512 -0.00108 0.00000 0.00780 0.00784 2.06296 A30 2.09191 -0.00077 0.00000 0.00356 0.00345 2.09536 A31 2.08553 0.00153 0.00000 -0.00308 -0.00329 2.08224 A32 1.93168 0.00002 0.00000 0.00569 0.00613 1.93781 A33 1.87849 -0.00006 0.00000 -0.00507 -0.00512 1.87337 A34 1.97553 -0.00041 0.00000 -0.00680 -0.00756 1.96798 A35 1.85141 0.00010 0.00000 0.00344 0.00335 1.85477 A36 1.92215 -0.00043 0.00000 0.00742 0.00741 1.92956 A37 1.89958 0.00085 0.00000 -0.00455 -0.00415 1.89543 A38 1.98454 -0.00105 0.00000 0.00119 0.00008 1.98462 A39 1.92426 0.00007 0.00000 -0.00151 -0.00133 1.92293 A40 1.87846 0.00018 0.00000 -0.00275 -0.00225 1.87622 A41 1.92070 -0.00007 0.00000 0.00126 0.00151 1.92222 A42 1.89697 0.00093 0.00000 -0.00166 -0.00124 1.89573 A43 1.85359 0.00002 0.00000 0.00355 0.00338 1.85697 A44 2.08778 0.00265 0.00000 0.02044 0.01974 2.10752 A45 2.06543 -0.00131 0.00000 -0.00118 -0.00190 2.06353 A46 2.11567 -0.00139 0.00000 -0.00815 -0.00895 2.10672 A47 2.05960 -0.00094 0.00000 -0.00751 -0.00748 2.05212 A48 2.08769 0.00260 0.00000 0.02148 0.02112 2.10881 A49 2.11777 -0.00163 0.00000 -0.00602 -0.00662 2.11116 D1 2.97153 0.00048 0.00000 0.13260 0.13215 3.10368 D2 -0.10918 -0.00029 0.00000 0.06133 0.06135 -0.04784 D3 -3.00658 -0.00021 0.00000 -0.13245 -0.13221 -3.13879 D4 0.08902 0.00046 0.00000 -0.09441 -0.09460 -0.00559 D5 2.82526 -0.00107 0.00000 0.00689 0.00698 2.83224 D6 0.08742 0.00033 0.00000 -0.00077 -0.00148 0.08594 D7 -1.83443 -0.00224 0.00000 0.00223 0.00371 -1.83072 D8 -0.23942 -0.00192 0.00000 -0.08230 -0.08261 -0.32202 D9 -2.97725 -0.00052 0.00000 -0.08996 -0.09107 -3.06832 D10 1.38408 -0.00309 0.00000 -0.08696 -0.08588 1.29820 D11 -0.03329 -0.00065 0.00000 0.09065 0.09218 0.05889 D12 -2.72154 0.00094 0.00000 0.15411 0.15465 -2.56689 D13 1.91681 0.00137 0.00000 0.10691 0.10594 2.02275 D14 3.05044 0.00012 0.00000 0.13821 0.13944 -3.09331 D15 0.36219 0.00171 0.00000 0.20167 0.20191 0.56410 D16 -1.28264 0.00213 0.00000 0.15447 0.15319 -1.12945 D17 -0.03237 0.00031 0.00000 -0.05303 -0.05247 -0.08484 D18 2.63086 -0.00138 0.00000 -0.12260 -0.12171 2.50916 D19 -1.88930 -0.00051 0.00000 -0.09005 -0.08983 -1.97913 D20 -2.75290 0.00179 0.00000 -0.06326 -0.06350 -2.81640 D21 -0.08967 0.00010 0.00000 -0.13283 -0.13273 -0.22240 D22 1.67335 0.00097 0.00000 -0.10028 -0.10086 1.57249 D23 1.76395 0.00086 0.00000 -0.07326 -0.07247 1.69148 D24 -1.85600 -0.00083 0.00000 -0.14284 -0.14171 -1.99771 D25 -0.09299 0.00004 0.00000 -0.11028 -0.10983 -0.20281 D26 -1.10232 -0.00098 0.00000 0.09034 0.09009 -1.01223 D27 3.11624 -0.00009 0.00000 0.08617 0.08549 -3.08146 D28 1.01194 -0.00138 0.00000 0.09201 0.09165 1.10359 D29 1.03497 -0.00102 0.00000 0.09521 0.09526 1.13023 D30 -1.02965 -0.00012 0.00000 0.09104 0.09065 -0.93900 D31 -3.13396 -0.00141 0.00000 0.09688 0.09682 -3.03714 D32 -3.02845 -0.00069 0.00000 0.09574 0.09570 -2.93275 D33 1.19011 0.00020 0.00000 0.09158 0.09110 1.28120 D34 -0.91420 -0.00108 0.00000 0.09741 0.09727 -0.81693 D35 1.25389 0.00061 0.00000 0.09882 0.09946 1.35335 D36 -2.97062 -0.00034 0.00000 0.08954 0.09064 -2.87997 D37 -0.86100 0.00101 0.00000 0.09475 0.09556 -0.76544 D38 -3.08663 0.00007 0.00000 0.10288 0.10289 -2.98374 D39 -1.02795 -0.00088 0.00000 0.09361 0.09407 -0.93388 D40 1.08167 0.00047 0.00000 0.09882 0.09898 1.18065 D41 -0.86842 0.00046 0.00000 0.10598 0.10589 -0.76252 D42 1.19027 -0.00049 0.00000 0.09671 0.09707 1.28734 D43 -2.98330 0.00086 0.00000 0.10192 0.10198 -2.88132 D44 1.22311 -0.00198 0.00000 0.04466 0.04423 1.26733 D45 -0.94338 -0.00116 0.00000 0.04328 0.04321 -0.90017 D46 -2.95792 -0.00133 0.00000 0.04140 0.04116 -2.91676 D47 2.93696 0.00054 0.00000 0.07146 0.07106 3.00802 D48 0.77048 0.00135 0.00000 0.07008 0.07004 0.84052 D49 -1.24406 0.00119 0.00000 0.06820 0.06799 -1.17607 D50 -0.55601 -0.00070 0.00000 0.03783 0.03785 -0.51815 D51 -2.72249 0.00011 0.00000 0.03646 0.03683 -2.68565 D52 1.54615 -0.00005 0.00000 0.03457 0.03478 1.58093 D53 -1.15392 0.00181 0.00000 0.00325 0.00470 -1.14921 D54 1.78703 0.00175 0.00000 0.04592 0.04729 1.83432 D55 -2.89321 -0.00077 0.00000 -0.01834 -0.01815 -2.91136 D56 0.04774 -0.00082 0.00000 0.02433 0.02443 0.07217 D57 0.61015 0.00059 0.00000 0.01924 0.01912 0.62927 D58 -2.73209 0.00053 0.00000 0.06191 0.06170 -2.67039 D59 0.99161 0.00116 0.00000 0.07515 0.07574 1.06735 D60 3.00749 0.00125 0.00000 0.07939 0.08007 3.08757 D61 -1.17584 0.00202 0.00000 0.06603 0.06688 -1.10896 D62 -0.70981 -0.00102 0.00000 0.09745 0.09740 -0.61241 D63 1.30607 -0.00093 0.00000 0.10170 0.10174 1.40781 D64 -2.87726 -0.00016 0.00000 0.08833 0.08855 -2.78871 D65 2.76848 0.00015 0.00000 0.07014 0.06986 2.83834 D66 -1.49883 0.00024 0.00000 0.07438 0.07419 -1.42463 D67 0.60103 0.00101 0.00000 0.06102 0.06100 0.66203 D68 -1.83088 -0.00126 0.00000 -0.08866 -0.08922 -1.92010 D69 1.13208 -0.00177 0.00000 -0.02085 -0.02142 1.11066 D70 -0.07805 0.00093 0.00000 -0.10010 -0.10032 -0.17838 D71 2.88490 0.00042 0.00000 -0.03229 -0.03252 2.85238 D72 2.71968 -0.00031 0.00000 -0.07142 -0.07144 2.64824 D73 -0.60055 -0.00082 0.00000 -0.00362 -0.00363 -0.60418 D74 -0.03395 0.00007 0.00000 -0.07216 -0.07177 -0.10573 D75 2.13445 -0.00066 0.00000 -0.07229 -0.07230 2.06216 D76 -2.12566 -0.00014 0.00000 -0.06828 -0.06811 -2.19378 D77 -2.20659 0.00068 0.00000 -0.08034 -0.07995 -2.28654 D78 -0.03819 -0.00005 0.00000 -0.08047 -0.08047 -0.11865 D79 1.98488 0.00047 0.00000 -0.07646 -0.07629 1.90860 D80 2.05384 0.00032 0.00000 -0.08601 -0.08572 1.96812 D81 -2.06093 -0.00041 0.00000 -0.08613 -0.08624 -2.14718 D82 -0.03787 0.00011 0.00000 -0.08213 -0.08206 -0.11993 D83 -0.02013 0.00036 0.00000 -0.03743 -0.03702 -0.05715 D84 -2.95745 -0.00010 0.00000 -0.08418 -0.08301 -3.04046 D85 2.93984 0.00027 0.00000 0.03457 0.03382 2.97366 D86 0.00252 -0.00018 0.00000 -0.01218 -0.01217 -0.00965 Item Value Threshold Converged? Maximum Force 0.021154 0.000450 NO RMS Force 0.003467 0.000300 NO Maximum Displacement 0.394130 0.001800 NO RMS Displacement 0.079440 0.001200 NO Predicted change in Energy=-6.066288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.099951 0.142730 -0.272804 2 6 0 1.413535 1.169793 0.378987 3 8 0 1.875006 2.281871 0.227366 4 6 0 1.453569 -1.044619 0.061029 5 8 0 1.926116 -2.051878 -0.422827 6 6 0 0.260554 0.614900 1.094370 7 1 0 -0.252896 1.153839 1.887282 8 6 0 0.319627 -0.764006 0.963539 9 1 0 0.032525 -1.483151 1.732556 10 6 0 -1.328663 -1.364188 -0.208239 11 6 0 -1.260370 1.337859 -0.344599 12 1 0 -0.975226 2.396273 -0.235381 13 1 0 -1.192666 -2.446450 -0.042807 14 6 0 -2.391624 0.825878 0.476230 15 1 0 -2.409886 1.314707 1.486153 16 1 0 -3.346350 1.131305 -0.039845 17 6 0 -2.378802 -0.693397 0.616565 18 1 0 -2.265694 -0.980849 1.695851 19 1 0 -3.377825 -1.093728 0.283881 20 6 0 -0.845229 0.612487 -1.466703 21 1 0 -0.379209 1.121062 -2.325209 22 6 0 -0.912674 -0.778489 -1.414454 23 1 0 -0.510574 -1.396277 -2.232539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.396730 0.000000 3 O 2.208323 1.213532 0.000000 4 C 1.392498 2.237480 3.357202 0.000000 5 O 2.206588 3.359287 4.382550 1.213256 0.000000 6 C 2.339976 1.465962 2.477286 2.290213 3.491087 7 H 3.350254 2.247710 2.925021 3.328729 4.512352 8 C 2.349525 2.297372 3.498360 1.476175 2.482224 9 H 3.307447 3.282903 4.453731 2.237337 2.924861 10 C 3.745713 3.779622 4.873088 2.813439 3.333549 11 C 3.567246 2.775174 3.323986 3.634033 4.652970 12 H 3.812685 2.754611 2.889817 4.222160 5.314035 13 H 4.195007 4.477433 5.642750 2.996410 3.166529 14 C 4.604561 3.821906 4.515083 4.296121 5.266181 15 H 4.980571 3.983135 4.569491 4.745911 5.811971 16 H 5.540193 4.778432 5.353295 5.271057 6.170756 17 C 4.642124 4.231990 5.205629 3.888321 4.632292 18 H 4.919033 4.460506 5.472402 4.063203 4.817382 19 H 5.643116 5.299972 6.244205 4.836780 5.435925 20 C 3.212499 2.969710 3.613363 3.219384 3.983575 21 H 3.363887 3.244840 3.597861 3.707207 4.359029 22 C 3.350809 3.524696 4.453373 2.801246 3.265513 23 H 3.608871 4.136058 5.027016 3.040061 3.105210 6 7 8 9 10 6 C 0.000000 7 H 1.087564 0.000000 8 C 1.386358 2.204362 0.000000 9 H 2.204789 2.656901 1.091322 0.000000 10 C 2.852926 3.448035 2.109536 2.373535 0.000000 11 C 2.215065 2.455639 2.936912 3.734200 2.706348 12 H 2.543360 2.563416 3.619588 4.465229 3.777132 13 H 3.574477 4.191718 2.475961 2.362405 1.103247 14 C 2.731420 2.583174 3.180579 3.575818 2.528789 15 H 2.788274 2.199861 3.470506 3.722109 3.349102 16 H 3.816134 3.644693 4.247161 4.625320 3.213550 17 C 2.984315 3.089738 2.721561 2.771939 1.494341 18 H 3.047970 2.940220 2.695771 2.352757 2.156509 19 H 4.100500 4.169848 3.773831 3.725695 2.124711 20 C 2.789598 3.448643 3.026170 3.923954 2.392631 21 H 3.515540 4.214513 3.854572 4.839103 3.399926 22 C 3.100354 3.882095 2.678363 3.360599 1.403940 23 H 3.963306 4.852053 3.362130 4.003059 2.183596 11 12 13 14 15 11 C 0.000000 12 H 1.101579 0.000000 13 H 3.796928 4.851426 0.000000 14 C 1.488496 2.231303 3.523497 0.000000 15 H 2.161846 2.488315 4.238590 1.122155 0.000000 16 H 2.118220 2.694552 4.175967 1.127440 1.799798 17 C 2.510125 3.498843 2.216954 1.525797 2.188522 18 H 3.248156 4.098770 2.514420 2.183483 2.309619 19 H 3.284999 4.268749 2.590657 2.166674 2.860581 20 C 1.399151 2.171393 3.391945 2.492360 3.414765 21 H 2.178592 2.519679 4.312565 3.461937 4.322919 22 C 2.396750 3.387217 2.177592 2.887208 3.877710 23 H 3.406173 4.311378 2.522506 3.976650 4.978503 16 17 18 19 20 16 H 0.000000 17 C 2.167155 0.000000 18 H 2.939669 1.122622 0.000000 19 H 2.248679 1.126495 1.800899 0.000000 20 C 2.925868 2.897789 3.815519 3.519908 0.000000 21 H 3.745253 3.993077 4.913835 4.550202 1.101298 22 C 3.385209 2.506354 3.397883 3.010097 1.393589 23 H 4.386137 3.478751 4.322646 3.826882 2.175691 21 22 23 21 H 0.000000 22 C 2.173097 0.000000 23 H 2.522468 1.101185 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.122300 0.013687 0.239817 2 6 0 1.476665 -1.123656 -0.250552 3 8 0 1.991807 -2.182097 0.044391 4 6 0 1.416601 1.113003 -0.242413 5 8 0 1.847409 2.197851 0.088497 6 6 0 0.289834 -0.725711 -1.013517 7 1 0 -0.207790 -1.392011 -1.714382 8 6 0 0.285678 0.659249 -1.075607 9 1 0 -0.044709 1.251021 -1.930963 10 6 0 -1.373913 1.341933 0.033374 11 6 0 -1.176926 -1.309186 0.540409 12 1 0 -0.843755 -2.358666 0.573025 13 1 0 -1.291071 2.395722 -0.282571 14 6 0 -2.341386 -0.967367 -0.321459 15 1 0 -2.349536 -1.592055 -1.253623 16 1 0 -3.274031 -1.240605 0.250060 17 6 0 -2.401798 0.516724 -0.670571 18 1 0 -2.316115 0.656256 -1.781188 19 1 0 -3.414209 0.914231 -0.377309 20 6 0 -0.782058 -0.417128 1.543372 21 1 0 -0.281722 -0.780141 2.454823 22 6 0 -0.915485 0.948676 1.300749 23 1 0 -0.532465 1.691491 2.017779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2691159 0.8724867 0.6671210 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8048033551 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.462732058613E-01 A.U. after 16 cycles Convg = 0.2675D-08 -V/T = 0.9990 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 8 0.011268834 0.001365573 -0.007122262 2 6 -0.000296102 0.012432785 -0.003275493 3 8 0.007161238 0.021810555 -0.001133689 4 6 0.004988893 -0.013026638 -0.001351001 5 8 0.007555189 -0.020416657 -0.007902673 6 6 -0.015185535 0.020310318 0.009186931 7 1 0.000162185 0.003686249 0.002848858 8 6 -0.012168903 -0.022420515 0.006312948 9 1 -0.002259112 -0.003429895 0.001077031 10 6 0.001465184 0.002321661 -0.002993780 11 6 0.006915155 -0.003762236 -0.000310312 12 1 -0.003597398 0.000821775 -0.001317988 13 1 -0.002416126 0.000028572 -0.002121129 14 6 -0.000123154 -0.001423379 -0.001935305 15 1 0.000884494 -0.000748372 -0.000463607 16 1 0.000373245 0.000470360 0.000265694 17 6 0.000204142 -0.000588986 -0.000846383 18 1 0.000868671 0.000271267 -0.000481723 19 1 0.000461575 -0.000177815 0.000075234 20 6 -0.005936881 0.005889220 0.002260804 21 1 0.001618670 -0.000538546 0.001613021 22 6 -0.002847918 -0.003364382 0.006271324 23 1 0.000903651 0.000489085 0.001343500 ------------------------------------------------------------------- Cartesian Forces: Max 0.022420515 RMS 0.006937114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031296122 RMS 0.005325296 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07423 -0.00557 0.00653 0.00848 0.01049 Eigenvalues --- 0.01343 0.01657 0.01976 0.02142 0.02438 Eigenvalues --- 0.02635 0.03085 0.03283 0.03455 0.03802 Eigenvalues --- 0.03995 0.04370 0.05048 0.05160 0.05360 Eigenvalues --- 0.06273 0.07050 0.07347 0.07601 0.08103 Eigenvalues --- 0.08557 0.08662 0.08732 0.09904 0.10820 Eigenvalues --- 0.11262 0.12865 0.13060 0.14854 0.15479 Eigenvalues --- 0.15829 0.20043 0.22254 0.25003 0.25072 Eigenvalues --- 0.27649 0.30063 0.31047 0.31097 0.31327 Eigenvalues --- 0.31418 0.31699 0.33168 0.33457 0.33536 Eigenvalues --- 0.33694 0.33864 0.34080 0.34274 0.34282 Eigenvalues --- 0.35276 0.37750 0.43109 0.45589 0.48722 Eigenvalues --- 0.58963 0.94886 0.97102 Eigenvectors required to have negative eigenvalues: R11 R9 R8 D18 R14 1 -0.58615 -0.55362 0.15512 -0.13459 0.13438 R17 D20 D12 D57 D73 1 0.13282 0.11940 0.11839 0.11755 -0.11545 RFO step: Lambda0=1.243067431D-04 Lambda=-1.05543140D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07196285 RMS(Int)= 0.00319163 Iteration 2 RMS(Cart)= 0.00403997 RMS(Int)= 0.00079711 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00079694 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63944 0.02273 0.00000 0.05843 0.05885 2.69828 R2 2.63144 0.02275 0.00000 0.05832 0.05844 2.68988 R3 2.29324 0.02285 0.00000 0.02744 0.02744 2.32069 R4 2.77027 0.02027 0.00000 0.06572 0.06585 2.83611 R5 2.29272 0.02304 0.00000 0.02806 0.02806 2.32078 R6 2.78957 0.02123 0.00000 0.07142 0.07112 2.86069 R7 2.05520 0.00383 0.00000 0.01169 0.01169 2.06689 R8 2.61984 0.03130 0.00000 0.07514 0.07407 2.69391 R9 4.18587 -0.00248 0.00000 0.04895 0.04869 4.23455 R10 2.06230 0.00361 0.00000 0.01106 0.01106 2.07336 R11 3.98644 -0.00005 0.00000 0.04843 0.04826 4.03470 R12 2.08483 -0.00064 0.00000 -0.00169 -0.00169 2.08315 R13 2.82389 -0.00186 0.00000 -0.00599 -0.00610 2.81780 R14 2.65306 -0.00582 0.00000 -0.03233 -0.03221 2.62086 R15 2.08168 -0.00027 0.00000 -0.00109 -0.00109 2.08059 R16 2.81285 -0.00090 0.00000 -0.00637 -0.00599 2.80686 R17 2.64401 -0.00552 0.00000 -0.03256 -0.03225 2.61176 R18 2.12057 -0.00076 0.00000 -0.00388 -0.00388 2.11669 R19 2.13055 -0.00031 0.00000 0.00008 0.00008 2.13063 R20 2.88334 0.00085 0.00000 -0.00101 -0.00077 2.88257 R21 2.12145 -0.00045 0.00000 -0.00212 -0.00212 2.11933 R22 2.12877 -0.00037 0.00000 -0.00068 -0.00068 2.12808 R23 2.08115 -0.00082 0.00000 -0.00384 -0.00384 2.07732 R24 2.63350 0.00436 0.00000 0.01883 0.01927 2.65277 R25 2.08094 -0.00094 0.00000 -0.00451 -0.00451 2.07643 A1 1.86189 0.00996 0.00000 0.04433 0.04123 1.90312 A2 2.01382 0.00594 0.00000 0.02547 0.02629 2.04010 A3 1.91337 -0.00633 0.00000 -0.02819 -0.03010 1.88326 A4 2.35594 0.00040 0.00000 0.00251 0.00341 2.35935 A5 2.01695 0.00607 0.00000 0.02683 0.02754 2.04449 A6 1.91884 -0.00687 0.00000 -0.03204 -0.03466 1.88418 A7 2.34736 0.00080 0.00000 0.00562 0.00644 2.35381 A8 2.14067 -0.00177 0.00000 -0.01240 -0.01210 2.12857 A9 1.87226 0.00161 0.00000 0.01060 0.00954 1.88180 A10 1.67044 0.00072 0.00000 -0.00959 -0.00753 1.66290 A11 2.19174 0.00056 0.00000 0.01004 0.01032 2.20206 A12 1.55852 0.00076 0.00000 -0.00612 -0.00589 1.55263 A13 1.86772 -0.00275 0.00000 -0.00607 -0.00756 1.86016 A14 1.85407 0.00179 0.00000 0.00680 0.00632 1.86039 A15 2.10324 -0.00206 0.00000 -0.03825 -0.03845 2.06479 A16 1.77881 0.00196 0.00000 0.06161 0.06295 1.84176 A17 2.18672 0.00058 0.00000 0.00911 0.00876 2.19548 A18 1.87770 -0.00354 0.00000 -0.02688 -0.02835 1.84934 A19 1.56918 0.00083 0.00000 0.00632 0.00785 1.57703 A20 1.67045 -0.00097 0.00000 0.04383 0.04439 1.71484 A21 1.68584 0.00213 0.00000 -0.01374 -0.01392 1.67191 A22 1.69817 -0.00011 0.00000 -0.02423 -0.02453 1.67364 A23 2.03109 0.00041 0.00000 -0.01774 -0.01709 2.01400 A24 2.09619 0.00137 0.00000 0.00768 0.00812 2.10431 A25 2.08883 -0.00217 0.00000 0.00802 0.00696 2.09579 A26 1.64231 -0.00119 0.00000 0.00670 0.00736 1.64966 A27 1.62216 0.00106 0.00000 -0.00847 -0.00950 1.61266 A28 1.71940 0.00148 0.00000 0.00094 0.00083 1.72023 A29 2.06296 0.00070 0.00000 0.00311 0.00343 2.06639 A30 2.09536 0.00147 0.00000 0.00952 0.00950 2.10486 A31 2.08224 -0.00258 0.00000 -0.01240 -0.01260 2.06964 A32 1.93781 -0.00101 0.00000 -0.00255 -0.00227 1.93554 A33 1.87337 -0.00037 0.00000 -0.00831 -0.00762 1.86575 A34 1.96798 0.00168 0.00000 0.00238 0.00076 1.96874 A35 1.85477 0.00043 0.00000 0.00642 0.00616 1.86093 A36 1.92956 0.00052 0.00000 0.00354 0.00409 1.93365 A37 1.89543 -0.00137 0.00000 -0.00160 -0.00119 1.89424 A38 1.98462 0.00072 0.00000 0.00651 0.00455 1.98916 A39 1.92293 -0.00056 0.00000 -0.01225 -0.01137 1.91156 A40 1.87622 -0.00038 0.00000 -0.00264 -0.00234 1.87387 A41 1.92222 0.00084 0.00000 -0.00095 -0.00071 1.92150 A42 1.89573 -0.00103 0.00000 0.00292 0.00384 1.89957 A43 1.85697 0.00034 0.00000 0.00674 0.00643 1.86340 A44 2.10752 -0.00057 0.00000 0.00802 0.00822 2.11574 A45 2.06353 0.00085 0.00000 0.00719 0.00684 2.07037 A46 2.10672 -0.00025 0.00000 -0.01451 -0.01440 2.09232 A47 2.05212 0.00213 0.00000 0.01071 0.01011 2.06223 A48 2.10881 -0.00131 0.00000 0.00587 0.00611 2.11492 A49 2.11116 -0.00066 0.00000 -0.01524 -0.01496 2.09620 D1 3.10368 0.00050 0.00000 0.13595 0.13802 -3.04148 D2 -0.04784 0.00153 0.00000 0.11863 0.12009 0.07225 D3 -3.13879 -0.00155 0.00000 -0.17032 -0.17265 2.97175 D4 -0.00559 -0.00064 0.00000 -0.12859 -0.12969 -0.13528 D5 2.83224 -0.00098 0.00000 -0.04115 -0.04088 2.79136 D6 0.08594 -0.00217 0.00000 -0.06399 -0.06301 0.02294 D7 -1.83072 0.00016 0.00000 -0.05630 -0.05418 -1.88490 D8 -0.32202 0.00036 0.00000 -0.06315 -0.06346 -0.38548 D9 -3.06832 -0.00082 0.00000 -0.08598 -0.08558 3.12928 D10 1.29820 0.00150 0.00000 -0.07829 -0.07675 1.22145 D11 0.05889 -0.00064 0.00000 0.09059 0.08904 0.14793 D12 -2.56689 -0.00150 0.00000 0.12307 0.12121 -2.44568 D13 2.02275 -0.00312 0.00000 0.08824 0.08636 2.10911 D14 -3.09331 0.00053 0.00000 0.14345 0.14305 -2.95025 D15 0.56410 -0.00033 0.00000 0.17593 0.17522 0.73932 D16 -1.12945 -0.00194 0.00000 0.14110 0.14037 -0.98907 D17 -0.08484 0.00115 0.00000 -0.01721 -0.01726 -0.10210 D18 2.50916 0.00108 0.00000 -0.06981 -0.07067 2.43849 D19 -1.97913 -0.00037 0.00000 -0.07850 -0.07891 -2.05804 D20 -2.81640 0.00058 0.00000 -0.03443 -0.03408 -2.85048 D21 -0.22240 0.00051 0.00000 -0.08703 -0.08749 -0.30989 D22 1.57249 -0.00094 0.00000 -0.09572 -0.09573 1.47676 D23 1.69148 0.00150 0.00000 -0.02620 -0.02499 1.66649 D24 -1.99771 0.00144 0.00000 -0.07880 -0.07840 -2.07611 D25 -0.20281 -0.00001 0.00000 -0.08749 -0.08664 -0.28946 D26 -1.01223 0.00041 0.00000 0.07584 0.07530 -0.93692 D27 -3.08146 -0.00030 0.00000 0.07298 0.07221 -3.00925 D28 1.10359 0.00191 0.00000 0.08724 0.08685 1.19044 D29 1.13023 -0.00125 0.00000 0.06221 0.06220 1.19243 D30 -0.93900 -0.00196 0.00000 0.05934 0.05911 -0.87990 D31 -3.03714 0.00025 0.00000 0.07360 0.07375 -2.96339 D32 -2.93275 -0.00096 0.00000 0.06932 0.06943 -2.86332 D33 1.28120 -0.00167 0.00000 0.06645 0.06634 1.34754 D34 -0.81693 0.00054 0.00000 0.08071 0.08098 -0.73595 D35 1.35335 -0.00160 0.00000 0.06222 0.06317 1.41652 D36 -2.87997 -0.00100 0.00000 0.04971 0.05117 -2.82880 D37 -0.76544 -0.00279 0.00000 0.04982 0.05070 -0.71474 D38 -2.98374 -0.00004 0.00000 0.08640 0.08601 -2.89773 D39 -0.93388 0.00057 0.00000 0.07389 0.07401 -0.85987 D40 1.18065 -0.00122 0.00000 0.07400 0.07353 1.25419 D41 -0.76252 0.00007 0.00000 0.09228 0.09175 -0.67077 D42 1.28734 0.00068 0.00000 0.07978 0.07975 1.36709 D43 -2.88132 -0.00111 0.00000 0.07988 0.07928 -2.80204 D44 1.26733 0.00193 0.00000 0.07394 0.07298 1.34031 D45 -0.90017 0.00071 0.00000 0.07992 0.07941 -0.82075 D46 -2.91676 0.00082 0.00000 0.07982 0.07901 -2.83775 D47 3.00802 0.00202 0.00000 0.11288 0.11249 3.12051 D48 0.84052 0.00080 0.00000 0.11886 0.11892 0.95945 D49 -1.17607 0.00091 0.00000 0.11876 0.11853 -1.05755 D50 -0.51815 0.00129 0.00000 0.10885 0.10869 -0.40946 D51 -2.68565 0.00007 0.00000 0.11483 0.11513 -2.57053 D52 1.58093 0.00018 0.00000 0.11473 0.11473 1.69566 D53 -1.14921 -0.00309 0.00000 -0.01522 -0.01473 -1.16395 D54 1.83432 -0.00202 0.00000 -0.00715 -0.00681 1.82751 D55 -2.91136 -0.00220 0.00000 -0.05394 -0.05398 -2.96534 D56 0.07217 -0.00114 0.00000 -0.04587 -0.04605 0.02612 D57 0.62927 -0.00119 0.00000 -0.04416 -0.04442 0.58484 D58 -2.67039 -0.00013 0.00000 -0.03609 -0.03649 -2.70688 D59 1.06735 -0.00160 0.00000 0.05795 0.05802 1.12536 D60 3.08757 -0.00184 0.00000 0.05948 0.05980 -3.13582 D61 -1.10896 -0.00278 0.00000 0.05344 0.05379 -1.05517 D62 -0.61241 -0.00090 0.00000 0.05459 0.05445 -0.55795 D63 1.40781 -0.00114 0.00000 0.05612 0.05624 1.46405 D64 -2.78871 -0.00208 0.00000 0.05008 0.05022 -2.73849 D65 2.83834 0.00030 0.00000 0.05204 0.05153 2.88987 D66 -1.42463 0.00006 0.00000 0.05357 0.05332 -1.37131 D67 0.66203 -0.00088 0.00000 0.04753 0.04730 0.70933 D68 -1.92010 0.00196 0.00000 -0.00026 -0.00118 -1.92128 D69 1.11066 0.00225 0.00000 0.00590 0.00479 1.11545 D70 -0.17838 0.00183 0.00000 0.01063 0.01050 -0.16788 D71 2.85238 0.00211 0.00000 0.01679 0.01648 2.86886 D72 2.64824 0.00045 0.00000 0.01198 0.01228 2.66052 D73 -0.60418 0.00074 0.00000 0.01814 0.01825 -0.58593 D74 -0.10573 -0.00029 0.00000 -0.10431 -0.10473 -0.21045 D75 2.06216 0.00017 0.00000 -0.11640 -0.11692 1.94523 D76 -2.19378 0.00045 0.00000 -0.10716 -0.10737 -2.30115 D77 -2.28654 -0.00063 0.00000 -0.10548 -0.10548 -2.39202 D78 -0.11865 -0.00017 0.00000 -0.11756 -0.11768 -0.23633 D79 1.90860 0.00011 0.00000 -0.10832 -0.10813 1.80047 D80 1.96812 -0.00063 0.00000 -0.11428 -0.11453 1.85359 D81 -2.14718 -0.00017 0.00000 -0.12636 -0.12673 -2.27390 D82 -0.11993 0.00011 0.00000 -0.11712 -0.11718 -0.23710 D83 -0.05715 0.00041 0.00000 -0.01917 -0.01943 -0.07658 D84 -3.04046 -0.00059 0.00000 -0.02928 -0.02925 -3.06971 D85 2.97366 0.00068 0.00000 -0.01153 -0.01206 2.96160 D86 -0.00965 -0.00033 0.00000 -0.02163 -0.02188 -0.03153 Item Value Threshold Converged? Maximum Force 0.031296 0.000450 NO RMS Force 0.005325 0.000300 NO Maximum Displacement 0.335787 0.001800 NO RMS Displacement 0.072187 0.001200 NO Predicted change in Energy=-8.367767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.202299 0.187240 -0.141823 2 6 0 1.428725 1.225261 0.460596 3 8 0 1.831004 2.375876 0.311011 4 6 0 1.521398 -1.052362 0.019090 5 8 0 1.960722 -2.017413 -0.600518 6 6 0 0.240669 0.590443 1.122374 7 1 0 -0.323989 1.098760 1.909181 8 6 0 0.337156 -0.819145 0.932763 9 1 0 0.098854 -1.585091 1.681318 10 6 0 -1.381096 -1.377422 -0.204988 11 6 0 -1.251559 1.336204 -0.373759 12 1 0 -0.953009 2.391389 -0.275486 13 1 0 -1.325096 -2.467609 -0.051568 14 6 0 -2.398601 0.848481 0.434084 15 1 0 -2.457376 1.390544 1.412522 16 1 0 -3.335593 1.109559 -0.136094 17 6 0 -2.368579 -0.660924 0.652291 18 1 0 -2.164553 -0.890316 1.730957 19 1 0 -3.386017 -1.082582 0.417342 20 6 0 -0.843538 0.588013 -1.461827 21 1 0 -0.350380 1.058550 -2.324254 22 6 0 -0.953717 -0.809896 -1.396099 23 1 0 -0.574528 -1.431889 -2.218715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.427870 0.000000 3 O 2.265622 1.228055 0.000000 4 C 1.423422 2.321870 3.454546 0.000000 5 O 2.264786 3.453103 4.488730 1.228105 0.000000 6 C 2.368281 1.500806 2.524925 2.357183 3.567611 7 H 3.379292 2.277368 2.971392 3.406644 4.607496 8 C 2.376195 2.365177 3.581385 1.513809 2.534317 9 H 3.299922 3.340179 4.535124 2.251763 2.976614 10 C 3.910611 3.887422 4.967000 2.929223 3.425460 11 C 3.647334 2.809338 3.324459 3.680879 4.649399 12 H 3.851247 2.752149 2.845162 4.250751 5.294621 13 H 4.415754 4.634990 5.792390 3.179693 3.361639 14 C 4.683715 3.845918 4.498626 4.376279 5.318594 15 H 5.057321 4.004405 4.535902 4.872380 5.931787 16 H 5.614173 4.802931 5.338275 5.318679 6.168029 17 C 4.716241 4.244285 5.193759 3.960567 4.706638 18 H 4.872148 4.359028 5.352451 4.067307 4.870730 19 H 5.757984 5.339452 6.260155 4.923641 5.522459 20 C 3.343674 3.043842 3.673225 3.236799 3.923515 21 H 3.469634 3.308837 3.665844 3.667528 4.215923 22 C 3.539480 3.642143 4.562678 2.861423 3.253459 23 H 3.826987 4.272257 5.165769 3.089453 3.064129 6 7 8 9 10 6 C 0.000000 7 H 1.093750 0.000000 8 C 1.425553 2.251414 0.000000 9 H 2.250662 2.726495 1.097176 0.000000 10 C 2.874805 3.423252 2.135074 2.406559 0.000000 11 C 2.240830 2.475597 2.979353 3.818497 2.721953 12 H 2.573380 2.615210 3.664959 4.554986 3.793701 13 H 3.630626 4.191150 2.539571 2.410262 1.102353 14 C 2.739721 2.557843 3.242533 3.703397 2.529500 15 H 2.829098 2.209785 3.594761 3.932044 3.381768 16 H 3.826600 3.640469 4.283858 4.728588 3.163839 17 C 2.931736 2.976005 2.724831 2.828640 1.491114 18 H 2.889310 2.715853 2.626923 2.368161 2.144518 19 H 4.055728 4.044731 3.767900 3.740919 2.119889 20 C 2.802428 3.448838 3.017979 3.935714 2.394065 21 H 3.528131 4.233708 3.821859 4.820297 3.389340 22 C 3.119328 3.868384 2.662712 3.343550 1.386897 23 H 3.989643 4.848348 3.337430 3.960704 2.169935 11 12 13 14 15 11 C 0.000000 12 H 1.101003 0.000000 13 H 3.818142 4.878366 0.000000 14 C 1.485325 2.230200 3.519194 0.000000 15 H 2.155864 2.472688 4.279132 1.120102 0.000000 16 H 2.109751 2.709100 4.104312 1.127483 1.802339 17 C 2.507794 3.490162 2.201906 1.525392 2.189602 18 H 3.196995 4.032771 2.523874 2.181759 2.321523 19 H 3.321487 4.297443 2.526969 2.168934 2.822961 20 C 1.382085 2.161378 3.399641 2.465875 3.392700 21 H 2.166482 2.517354 4.306852 3.442058 4.302691 22 C 2.395752 3.391755 2.166495 2.861376 3.871858 23 H 3.394786 4.305444 2.516465 3.945209 4.969621 16 17 18 19 20 16 H 0.000000 17 C 2.165935 0.000000 18 H 2.976023 1.121502 0.000000 19 H 2.261485 1.126133 1.804030 0.000000 20 C 2.870525 2.890517 3.758245 3.575802 0.000000 21 H 3.701640 3.986169 4.851189 4.616912 1.099268 22 C 3.308361 2.493979 3.354261 3.046146 1.403784 23 H 4.291824 3.472130 4.292015 3.869791 2.173765 21 22 23 21 H 0.000000 22 C 2.171768 0.000000 23 H 2.502732 1.098798 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.216783 0.006971 0.134940 2 6 0 1.506412 -1.169282 -0.253151 3 8 0 1.978551 -2.245852 0.102098 4 6 0 1.461083 1.152128 -0.244091 5 8 0 1.842326 2.240150 0.179117 6 6 0 0.280091 -0.740743 -1.004756 7 1 0 -0.254565 -1.419478 -1.675390 8 6 0 0.290877 0.682683 -1.081861 9 1 0 0.004306 1.280118 -1.956358 10 6 0 -1.455238 1.340076 -0.043855 11 6 0 -1.159899 -1.281936 0.624617 12 1 0 -0.797772 -2.317292 0.720059 13 1 0 -1.466275 2.383923 -0.398035 14 6 0 -2.336690 -1.022437 -0.243721 15 1 0 -2.364854 -1.739905 -1.103416 16 1 0 -3.254498 -1.227903 0.378075 17 6 0 -2.399411 0.418903 -0.739123 18 1 0 -2.212606 0.454924 -1.844371 19 1 0 -3.440062 0.815705 -0.572477 20 6 0 -0.795432 -0.321121 1.548824 21 1 0 -0.272208 -0.592475 2.476722 22 6 0 -0.990885 1.030964 1.225913 23 1 0 -0.648195 1.816825 1.913185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357940 0.8551575 0.6474062 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1632343248 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.447831979985E-01 A.U. after 15 cycles Convg = 0.7286D-08 -V/T = 0.9990 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 8 -0.012238239 -0.001243333 0.002492864 2 6 -0.004278320 -0.011305313 -0.004454063 3 8 -0.004587501 -0.021304039 0.003228652 4 6 -0.001617576 0.009751105 0.001114421 5 8 -0.004939070 0.018877511 0.013400606 6 6 0.014930842 -0.016055508 -0.009753620 7 1 0.003204836 -0.001153197 -0.001755205 8 6 0.013871409 0.020334986 -0.001923044 9 1 -0.003863725 0.001932628 -0.003512894 10 6 -0.002343638 -0.002185135 0.002750301 11 6 0.003732987 0.002096870 0.005985724 12 1 -0.002963741 0.001226489 -0.000718366 13 1 0.000486320 -0.000320826 -0.000830515 14 6 -0.002410676 -0.002351718 0.000332726 15 1 0.000209264 -0.000836705 0.000942565 16 1 -0.000295349 0.000645896 0.000772346 17 6 -0.001587887 0.000829971 0.001764788 18 1 -0.000244381 0.000277338 0.000952576 19 1 0.000020301 0.000409516 0.000457541 20 6 -0.001011743 -0.004210085 -0.007522211 21 1 0.002681291 0.000237691 0.000330352 22 6 0.001167511 0.005196636 -0.003981514 23 1 0.002077083 -0.000850780 -0.000074031 ------------------------------------------------------------------- Cartesian Forces: Max 0.021304039 RMS 0.006524153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026679207 RMS 0.004892076 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07469 -0.00496 0.00698 0.00830 0.01065 Eigenvalues --- 0.01346 0.01623 0.01977 0.02139 0.02417 Eigenvalues --- 0.02615 0.03085 0.03273 0.03444 0.03827 Eigenvalues --- 0.04055 0.04368 0.05056 0.05164 0.05393 Eigenvalues --- 0.06252 0.06999 0.07266 0.07598 0.07985 Eigenvalues --- 0.08465 0.08684 0.08745 0.09832 0.10953 Eigenvalues --- 0.11274 0.12999 0.13274 0.14981 0.15495 Eigenvalues --- 0.15853 0.20006 0.22245 0.24984 0.25069 Eigenvalues --- 0.27584 0.30015 0.31047 0.31098 0.31328 Eigenvalues --- 0.31416 0.31797 0.33139 0.33457 0.33532 Eigenvalues --- 0.33694 0.33872 0.34028 0.34263 0.34279 Eigenvalues --- 0.35422 0.37860 0.43181 0.45999 0.51455 Eigenvalues --- 0.59111 0.94888 0.98622 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 -0.58566 -0.55414 0.15720 0.13401 0.13293 D18 D57 D20 D58 D50 1 -0.13178 0.12236 0.12076 0.11924 -0.11788 RFO step: Lambda0=1.427899465D-04 Lambda=-7.66015869D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08208908 RMS(Int)= 0.00319504 Iteration 2 RMS(Cart)= 0.00420482 RMS(Int)= 0.00077880 Iteration 3 RMS(Cart)= 0.00001075 RMS(Int)= 0.00077876 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69828 -0.02087 0.00000 -0.02438 -0.02378 2.67451 R2 2.68988 -0.02125 0.00000 -0.02090 -0.02080 2.66908 R3 2.32069 -0.02186 0.00000 -0.01051 -0.01051 2.31018 R4 2.83611 -0.01938 0.00000 -0.02165 -0.02137 2.81474 R5 2.32078 -0.02336 0.00000 -0.01081 -0.01081 2.30997 R6 2.86069 -0.01737 0.00000 -0.02946 -0.02999 2.83070 R7 2.06689 -0.00345 0.00000 -0.00300 -0.00300 2.06389 R8 2.69391 -0.02668 0.00000 -0.02378 -0.02485 2.66905 R9 4.23455 0.00035 0.00000 -0.06382 -0.06392 4.17064 R10 2.07336 -0.00291 0.00000 -0.00505 -0.00505 2.06832 R11 4.03470 0.00110 0.00000 0.00865 0.00831 4.04302 R12 2.08315 0.00023 0.00000 0.00018 0.00018 2.08332 R13 2.81780 0.00207 0.00000 0.00053 0.00046 2.81825 R14 2.62086 0.00522 0.00000 0.01038 0.01061 2.63147 R15 2.08059 0.00031 0.00000 0.00118 0.00118 2.08178 R16 2.80686 0.00365 0.00000 0.00515 0.00557 2.81243 R17 2.61176 0.00549 0.00000 0.01407 0.01407 2.62584 R18 2.11669 0.00041 0.00000 0.00222 0.00222 2.11890 R19 2.13063 0.00000 0.00000 -0.00098 -0.00098 2.12966 R20 2.88257 -0.00229 0.00000 -0.00242 -0.00201 2.88056 R21 2.11933 0.00082 0.00000 0.00117 0.00117 2.12050 R22 2.12808 -0.00027 0.00000 0.00003 0.00003 2.12811 R23 2.07732 0.00105 0.00000 0.00186 0.00186 2.07918 R24 2.65277 -0.00406 0.00000 -0.00902 -0.00877 2.64400 R25 2.07643 0.00125 0.00000 0.00237 0.00237 2.07879 A1 1.90312 -0.00860 0.00000 -0.01194 -0.01339 1.88972 A2 2.04010 -0.00544 0.00000 -0.00958 -0.00933 2.03078 A3 1.88326 0.00628 0.00000 0.01429 0.01333 1.89659 A4 2.35935 -0.00080 0.00000 -0.00378 -0.00353 2.35581 A5 2.04449 -0.00569 0.00000 -0.01204 -0.01125 2.03324 A6 1.88418 0.00623 0.00000 0.01628 0.01415 1.89833 A7 2.35381 -0.00051 0.00000 -0.00300 -0.00220 2.35161 A8 2.12857 0.00118 0.00000 -0.00478 -0.00477 2.12380 A9 1.88180 -0.00123 0.00000 -0.00589 -0.00658 1.87522 A10 1.66290 -0.00108 0.00000 0.02183 0.02415 1.68706 A11 2.20206 -0.00007 0.00000 -0.00096 -0.00074 2.20132 A12 1.55263 -0.00123 0.00000 -0.00385 -0.00319 1.54945 A13 1.86016 0.00286 0.00000 0.01296 0.01010 1.87027 A14 1.86039 -0.00241 0.00000 0.00245 0.00236 1.86274 A15 2.06479 0.00178 0.00000 0.02226 0.02146 2.08625 A16 1.84176 0.00044 0.00000 -0.04873 -0.04743 1.79433 A17 2.19548 0.00032 0.00000 0.00217 0.00204 2.19752 A18 1.84934 0.00260 0.00000 0.02127 0.01865 1.86799 A19 1.57703 -0.00211 0.00000 -0.01948 -0.01789 1.55914 A20 1.71484 0.00167 0.00000 -0.01420 -0.01313 1.70171 A21 1.67191 -0.00175 0.00000 0.00075 -0.00014 1.67177 A22 1.67364 -0.00095 0.00000 0.01056 0.01008 1.68373 A23 2.01400 -0.00051 0.00000 0.00764 0.00813 2.02213 A24 2.10431 -0.00155 0.00000 -0.00598 -0.00601 2.09830 A25 2.09579 0.00250 0.00000 -0.00068 -0.00102 2.09477 A26 1.64966 0.00221 0.00000 0.01864 0.01979 1.66945 A27 1.61266 -0.00086 0.00000 0.01812 0.01712 1.62978 A28 1.72023 -0.00128 0.00000 -0.00737 -0.00779 1.71244 A29 2.06639 -0.00112 0.00000 -0.01497 -0.01497 2.05142 A30 2.10486 -0.00101 0.00000 -0.00640 -0.00647 2.09840 A31 2.06964 0.00210 0.00000 0.01224 0.01198 2.08161 A32 1.93554 0.00085 0.00000 -0.00481 -0.00446 1.93108 A33 1.86575 0.00011 0.00000 0.00493 0.00540 1.87115 A34 1.96874 -0.00053 0.00000 0.00670 0.00528 1.97402 A35 1.86093 -0.00018 0.00000 -0.00280 -0.00301 1.85792 A36 1.93365 -0.00128 0.00000 -0.00683 -0.00657 1.92708 A37 1.89424 0.00112 0.00000 0.00295 0.00349 1.89772 A38 1.98916 -0.00134 0.00000 -0.00096 -0.00270 1.98646 A39 1.91156 0.00056 0.00000 0.00593 0.00662 1.91818 A40 1.87387 0.00100 0.00000 -0.00013 0.00024 1.87411 A41 1.92150 -0.00041 0.00000 0.00018 0.00031 1.92182 A42 1.89957 0.00061 0.00000 -0.00185 -0.00095 1.89862 A43 1.86340 -0.00033 0.00000 -0.00347 -0.00373 1.85967 A44 2.11574 0.00084 0.00000 -0.00539 -0.00527 2.11047 A45 2.07037 -0.00209 0.00000 -0.00410 -0.00472 2.06565 A46 2.09232 0.00106 0.00000 0.00663 0.00663 2.09894 A47 2.06223 -0.00045 0.00000 -0.00114 -0.00149 2.06075 A48 2.11492 -0.00001 0.00000 -0.00541 -0.00527 2.10965 A49 2.09620 0.00029 0.00000 0.00501 0.00508 2.10128 D1 -3.04148 -0.00234 0.00000 -0.10131 -0.10001 -3.14149 D2 0.07225 -0.00106 0.00000 -0.07362 -0.07259 -0.00034 D3 2.97175 0.00239 0.00000 0.12946 0.12794 3.09969 D4 -0.13528 0.00169 0.00000 0.09947 0.09865 -0.03663 D5 2.79136 -0.00058 0.00000 -0.01298 -0.01295 2.77840 D6 0.02294 -0.00017 0.00000 0.01639 0.01619 0.03912 D7 -1.88490 -0.00257 0.00000 -0.00440 -0.00224 -1.88714 D8 -0.38548 0.00098 0.00000 0.02202 0.02174 -0.36375 D9 3.12928 0.00139 0.00000 0.05139 0.05088 -3.10303 D10 1.22145 -0.00102 0.00000 0.03061 0.03245 1.25389 D11 0.14793 -0.00119 0.00000 -0.08674 -0.08692 0.06101 D12 -2.44568 -0.00071 0.00000 -0.12684 -0.12774 -2.57342 D13 2.10911 0.00090 0.00000 -0.08303 -0.08545 2.02366 D14 -2.95025 -0.00196 0.00000 -0.12427 -0.12368 -3.07393 D15 0.73932 -0.00148 0.00000 -0.16437 -0.16450 0.57482 D16 -0.98907 0.00013 0.00000 -0.12056 -0.12221 -1.11129 D17 -0.10210 0.00138 0.00000 0.04278 0.04268 -0.05942 D18 2.43849 0.00133 0.00000 0.09498 0.09479 2.53328 D19 -2.05804 0.00078 0.00000 0.08741 0.08715 -1.97089 D20 -2.85048 0.00149 0.00000 0.07485 0.07467 -2.77581 D21 -0.30989 0.00144 0.00000 0.12704 0.12678 -0.18311 D22 1.47676 0.00089 0.00000 0.11947 0.11915 1.59590 D23 1.66649 0.00083 0.00000 0.06993 0.07108 1.73756 D24 -2.07611 0.00079 0.00000 0.12213 0.12318 -1.95293 D25 -0.28946 0.00024 0.00000 0.11456 0.11555 -0.17391 D26 -0.93692 -0.00170 0.00000 -0.10076 -0.10090 -1.03783 D27 -3.00925 -0.00067 0.00000 -0.08943 -0.09008 -3.09933 D28 1.19044 -0.00248 0.00000 -0.10449 -0.10458 1.08586 D29 1.19243 -0.00067 0.00000 -0.10514 -0.10505 1.08738 D30 -0.87990 0.00035 0.00000 -0.09381 -0.09422 -0.97412 D31 -2.96339 -0.00145 0.00000 -0.10887 -0.10873 -3.07212 D32 -2.86332 -0.00060 0.00000 -0.10488 -0.10490 -2.96822 D33 1.34754 0.00042 0.00000 -0.09355 -0.09408 1.25346 D34 -0.73595 -0.00138 0.00000 -0.10861 -0.10858 -0.84453 D35 1.41652 0.00055 0.00000 -0.09723 -0.09626 1.32027 D36 -2.82880 -0.00004 0.00000 -0.09188 -0.09036 -2.91916 D37 -0.71474 0.00202 0.00000 -0.09053 -0.08958 -0.80432 D38 -2.89773 -0.00088 0.00000 -0.10633 -0.10641 -3.00414 D39 -0.85987 -0.00147 0.00000 -0.10097 -0.10052 -0.96039 D40 1.25419 0.00059 0.00000 -0.09962 -0.09973 1.15446 D41 -0.67077 -0.00072 0.00000 -0.10629 -0.10670 -0.77747 D42 1.36709 -0.00131 0.00000 -0.10094 -0.10080 1.26629 D43 -2.80204 0.00076 0.00000 -0.09959 -0.10001 -2.90205 D44 1.34031 -0.00178 0.00000 -0.06581 -0.06710 1.27321 D45 -0.82075 -0.00070 0.00000 -0.06994 -0.07066 -0.89142 D46 -2.83775 -0.00115 0.00000 -0.06884 -0.06981 -2.90756 D47 3.12051 -0.00090 0.00000 -0.07985 -0.08032 3.04019 D48 0.95945 0.00018 0.00000 -0.08398 -0.08389 0.87556 D49 -1.05755 -0.00026 0.00000 -0.08288 -0.08304 -1.14059 D50 -0.40946 -0.00013 0.00000 -0.07852 -0.07864 -0.48810 D51 -2.57053 0.00095 0.00000 -0.08265 -0.08220 -2.65273 D52 1.69566 0.00051 0.00000 -0.08155 -0.08136 1.61431 D53 -1.16395 0.00199 0.00000 0.00283 0.00419 -1.15976 D54 1.82751 0.00071 0.00000 -0.00842 -0.00752 1.81999 D55 -2.96534 0.00099 0.00000 0.01449 0.01490 -2.95044 D56 0.02612 -0.00029 0.00000 0.00324 0.00319 0.02931 D57 0.58484 -0.00012 0.00000 0.00998 0.00993 0.59478 D58 -2.70688 -0.00140 0.00000 -0.00127 -0.00178 -2.70866 D59 1.12536 0.00088 0.00000 -0.07255 -0.07222 1.05315 D60 -3.13582 0.00117 0.00000 -0.07559 -0.07506 3.07231 D61 -1.05517 0.00231 0.00000 -0.06484 -0.06405 -1.11922 D62 -0.55795 -0.00106 0.00000 -0.10223 -0.10224 -0.66019 D63 1.46405 -0.00076 0.00000 -0.10527 -0.10508 1.35897 D64 -2.73849 0.00038 0.00000 -0.09452 -0.09407 -2.83256 D65 2.88987 -0.00076 0.00000 -0.06897 -0.06946 2.82041 D66 -1.37131 -0.00047 0.00000 -0.07201 -0.07231 -1.44362 D67 0.70933 0.00067 0.00000 -0.06126 -0.06129 0.64804 D68 -1.92128 0.00025 0.00000 0.04309 0.04201 -1.87927 D69 1.11545 -0.00183 0.00000 0.01208 0.01063 1.12608 D70 -0.16788 0.00181 0.00000 0.05898 0.05896 -0.10891 D71 2.86886 -0.00027 0.00000 0.02796 0.02758 2.89644 D72 2.66052 0.00151 0.00000 0.02352 0.02388 2.68440 D73 -0.58593 -0.00057 0.00000 -0.00749 -0.00751 -0.59344 D74 -0.21045 0.00043 0.00000 0.09858 0.09837 -0.11208 D75 1.94523 -0.00014 0.00000 0.10584 0.10535 2.05059 D76 -2.30115 -0.00041 0.00000 0.10068 0.10048 -2.20067 D77 -2.39202 0.00070 0.00000 0.10520 0.10540 -2.28662 D78 -0.23633 0.00013 0.00000 0.11245 0.11238 -0.12396 D79 1.80047 -0.00014 0.00000 0.10730 0.10751 1.90798 D80 1.85359 0.00098 0.00000 0.11071 0.11069 1.96429 D81 -2.27390 0.00041 0.00000 0.11796 0.11767 -2.15623 D82 -0.23710 0.00014 0.00000 0.11281 0.11280 -0.12430 D83 -0.07658 0.00092 0.00000 0.03434 0.03427 -0.04230 D84 -3.06971 0.00221 0.00000 0.04639 0.04685 -3.02286 D85 2.96160 -0.00114 0.00000 0.00302 0.00238 2.96398 D86 -0.03153 0.00016 0.00000 0.01507 0.01495 -0.01658 Item Value Threshold Converged? Maximum Force 0.026679 0.000450 NO RMS Force 0.004892 0.000300 NO Maximum Displacement 0.412976 0.001800 NO RMS Displacement 0.081878 0.001200 NO Predicted change in Energy=-5.664831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.152403 0.118917 -0.236151 2 6 0 1.436960 1.190894 0.348697 3 8 0 1.886447 2.311596 0.157700 4 6 0 1.489977 -1.085361 0.089156 5 8 0 1.959937 -2.110733 -0.381981 6 6 0 0.263175 0.637865 1.080125 7 1 0 -0.238060 1.201422 1.870057 8 6 0 0.318744 -0.768962 0.967750 9 1 0 0.009530 -1.486843 1.733894 10 6 0 -1.348953 -1.368073 -0.231081 11 6 0 -1.276183 1.343788 -0.335121 12 1 0 -1.032330 2.413505 -0.235995 13 1 0 -1.242040 -2.456561 -0.092680 14 6 0 -2.399267 0.815119 0.485943 15 1 0 -2.404799 1.290916 1.501250 16 1 0 -3.357211 1.128157 -0.018439 17 6 0 -2.385531 -0.704028 0.610755 18 1 0 -2.253779 -1.001773 1.684603 19 1 0 -3.387688 -1.103460 0.287736 20 6 0 -0.857199 0.631338 -1.452111 21 1 0 -0.368693 1.139984 -2.296621 22 6 0 -0.918707 -0.765836 -1.410611 23 1 0 -0.493536 -1.366202 -2.228475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.415287 0.000000 3 O 2.243589 1.222494 0.000000 4 C 1.412416 2.291617 3.420702 0.000000 5 O 2.242688 3.421715 4.455744 1.222383 0.000000 6 C 2.360312 1.489497 2.507441 2.335930 3.545637 7 H 3.364853 2.262817 2.945875 3.374476 4.568723 8 C 2.366434 2.339801 3.550171 1.497939 2.513093 9 H 3.324372 3.335657 4.520547 2.249016 2.944529 10 C 3.804032 3.826979 4.915174 2.870889 3.394564 11 C 3.642156 2.802165 3.343913 3.705727 4.733749 12 H 3.925259 2.816742 2.946971 4.325484 5.426205 13 H 4.263322 4.547064 5.708367 3.062217 3.233566 14 C 4.660881 3.857030 4.551322 4.346893 5.321330 15 H 5.015997 4.012169 4.611042 4.775979 5.845399 16 H 5.605516 4.808617 5.378429 5.329772 6.236556 17 C 4.689065 4.274440 5.248718 3.929000 4.674124 18 H 4.935553 4.495997 5.518271 4.070399 4.822444 19 H 5.697479 5.342753 6.284586 4.881739 5.482719 20 C 3.286159 2.969710 3.597549 3.291169 4.074357 21 H 3.412336 3.203230 3.532991 3.754829 4.433455 22 C 3.404976 3.531731 4.449616 2.855373 3.339674 23 H 3.629866 4.111857 4.988422 3.063431 3.159652 6 7 8 9 10 6 C 0.000000 7 H 1.092165 0.000000 8 C 1.412401 2.237543 0.000000 9 H 2.237438 2.703074 1.094506 0.000000 10 C 2.888253 3.500167 2.139473 2.391800 0.000000 11 C 2.207005 2.441470 2.950420 3.734481 2.714832 12 H 2.561914 2.556455 3.660943 4.492065 3.794814 13 H 3.635466 4.270967 2.531512 2.417262 1.102448 14 C 2.733691 2.595345 3.182614 3.557908 2.526581 15 H 2.778832 2.199724 3.456212 3.687689 3.344548 16 H 3.815026 3.647038 4.252561 4.609104 3.210839 17 C 3.006098 3.134998 2.728510 2.758724 1.491354 18 H 3.064125 2.991920 2.680663 2.315230 2.150053 19 H 4.121758 4.211458 3.783113 3.712067 2.120290 20 C 2.769026 3.427117 3.033053 3.922823 2.393822 21 H 3.471858 4.169178 3.843535 4.825797 3.393776 22 C 3.093701 3.885378 2.681026 3.356991 1.392513 23 H 3.941539 4.843132 3.351470 3.995998 2.172861 11 12 13 14 15 11 C 0.000000 12 H 1.101629 0.000000 13 H 3.808228 4.876686 0.000000 14 C 1.488273 2.223634 3.518220 0.000000 15 H 2.156114 2.482317 4.235116 1.121276 0.000000 16 H 2.116002 2.665431 4.162892 1.126966 1.800842 17 C 2.513739 3.502449 2.207661 1.524327 2.184754 18 H 3.246018 4.104237 2.509733 2.181524 2.304961 19 H 3.291721 4.265097 2.565035 2.167304 2.858622 20 C 1.389532 2.164655 3.395773 2.483506 3.398889 21 H 2.170842 2.511663 4.307578 3.459975 4.311882 22 C 2.394782 3.391289 2.167957 2.878957 3.862334 23 H 3.397259 4.306560 2.512123 3.969639 4.962262 16 17 18 19 20 16 H 0.000000 17 C 2.167245 0.000000 18 H 2.941856 1.122123 0.000000 19 H 2.252729 1.126147 1.802034 0.000000 20 C 2.924432 2.893858 3.802165 3.527033 0.000000 21 H 3.757857 3.990093 4.898041 4.563580 1.100252 22 C 3.386983 2.498262 3.379117 3.015665 1.399142 23 H 4.393941 3.475536 4.306210 3.844017 2.173742 21 22 23 21 H 0.000000 22 C 2.172482 0.000000 23 H 2.510218 1.100051 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.166250 0.000425 0.203837 2 6 0 1.481853 -1.153549 -0.246700 3 8 0 1.973180 -2.230194 0.059773 4 6 0 1.457460 1.137932 -0.241823 5 8 0 1.896751 2.224665 0.104958 6 6 0 0.279972 -0.725354 -1.015291 7 1 0 -0.211004 -1.389940 -1.729499 8 6 0 0.287070 0.686309 -1.060386 9 1 0 -0.057139 1.303604 -1.896095 10 6 0 -1.385392 1.358382 0.092234 11 6 0 -1.215225 -1.321037 0.494815 12 1 0 -0.934893 -2.386281 0.510759 13 1 0 -1.318901 2.427695 -0.167647 14 6 0 -2.366720 -0.925298 -0.360991 15 1 0 -2.368331 -1.511040 -1.317110 16 1 0 -3.306457 -1.212470 0.190804 17 6 0 -2.408431 0.570113 -0.653528 18 1 0 -2.301020 0.750790 -1.755789 19 1 0 -3.419916 0.968900 -0.360143 20 6 0 -0.807548 -0.474953 1.518895 21 1 0 -0.290591 -0.869651 2.406321 22 6 0 -0.919064 0.906040 1.323908 23 1 0 -0.505046 1.607722 2.063058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2491368 0.8587375 0.6513206 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2639849423 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.500851440931E-01 A.U. after 15 cycles Convg = 0.7971D-08 -V/T = 0.9989 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 8 -0.003567097 -0.000485056 0.001593978 2 6 -0.001343581 -0.003796677 -0.001392337 3 8 -0.001515580 -0.005424182 0.000806204 4 6 0.000212685 0.003219415 0.000580373 5 8 -0.001283896 0.005390136 0.002994173 6 6 0.003741448 -0.005468650 -0.003406169 7 1 0.001602545 0.000018125 -0.000245454 8 6 0.004567176 0.006067941 -0.000215458 9 1 -0.001918314 0.000374047 -0.001319650 10 6 -0.000760076 -0.000605847 0.000302102 11 6 0.002333786 0.000261612 0.002250350 12 1 -0.002001684 0.000565246 -0.000483823 13 1 -0.000258014 -0.000208340 -0.000802443 14 6 -0.000696773 -0.001033630 -0.000496522 15 1 0.000259617 -0.000443255 0.000308119 16 1 0.000021511 0.000420688 0.000324849 17 6 -0.000523163 0.000155259 0.000487531 18 1 0.000211451 0.000230212 0.000210044 19 1 0.000004502 -0.000051653 0.000249048 20 6 -0.001314057 -0.000213881 -0.002118679 21 1 0.001263792 -0.000073644 0.000404903 22 6 0.000028779 0.001248190 -0.000218182 23 1 0.000934944 -0.000146056 0.000187043 ------------------------------------------------------------------- Cartesian Forces: Max 0.006067941 RMS 0.001972791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007762830 RMS 0.001383796 Search for a saddle point. Step number 16 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07680 -0.01347 0.00274 0.00815 0.01052 Eigenvalues --- 0.01320 0.01508 0.01953 0.02142 0.02428 Eigenvalues --- 0.02603 0.03083 0.03276 0.03449 0.03785 Eigenvalues --- 0.03998 0.04345 0.05021 0.05134 0.05358 Eigenvalues --- 0.06205 0.07037 0.07298 0.07519 0.08127 Eigenvalues --- 0.08513 0.08681 0.08731 0.09858 0.10872 Eigenvalues --- 0.11326 0.12975 0.13143 0.14924 0.15466 Eigenvalues --- 0.15803 0.20075 0.22334 0.25004 0.25090 Eigenvalues --- 0.27635 0.30088 0.31047 0.31099 0.31328 Eigenvalues --- 0.31418 0.31783 0.33191 0.33457 0.33540 Eigenvalues --- 0.33694 0.33867 0.34110 0.34276 0.34283 Eigenvalues --- 0.35634 0.37826 0.43185 0.46128 0.53816 Eigenvalues --- 0.59562 0.94889 0.99936 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 D18 1 -0.59094 -0.54007 0.16235 0.13465 -0.13441 R17 D58 D57 D50 D72 1 0.13135 0.13011 0.12921 -0.12703 -0.12341 RFO step: Lambda0=4.452471559D-05 Lambda=-1.39884459D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05693121 RMS(Int)= 0.00248708 Iteration 2 RMS(Cart)= 0.00278821 RMS(Int)= 0.00063514 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00063513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67451 -0.00613 0.00000 -0.03452 -0.03467 2.63983 R2 2.66908 -0.00636 0.00000 -0.03006 -0.02994 2.63914 R3 2.31018 -0.00566 0.00000 -0.01604 -0.01604 2.29414 R4 2.81474 -0.00537 0.00000 -0.02011 -0.02034 2.79440 R5 2.30997 -0.00617 0.00000 -0.01756 -0.01756 2.29241 R6 2.83070 -0.00473 0.00000 -0.02710 -0.02686 2.80383 R7 2.06389 -0.00090 0.00000 0.00015 0.00015 2.06404 R8 2.66905 -0.00776 0.00000 -0.02708 -0.02684 2.64221 R9 4.17064 -0.00007 0.00000 -0.14191 -0.14190 4.02874 R10 2.06832 -0.00063 0.00000 -0.00213 -0.00213 2.06618 R11 4.04302 0.00064 0.00000 -0.00208 -0.00202 4.04100 R12 2.08332 0.00008 0.00000 0.00146 0.00146 2.08479 R13 2.81825 0.00034 0.00000 0.00915 0.00872 2.82697 R14 2.63147 0.00073 0.00000 0.00895 0.00874 2.64021 R15 2.08178 0.00006 0.00000 0.00331 0.00331 2.08509 R16 2.81243 0.00076 0.00000 0.01318 0.01364 2.82607 R17 2.62584 0.00079 0.00000 0.01756 0.01750 2.64334 R18 2.11890 0.00009 0.00000 0.00042 0.00042 2.11932 R19 2.12966 -0.00005 0.00000 -0.00173 -0.00173 2.12792 R20 2.88056 -0.00070 0.00000 -0.01173 -0.01156 2.86900 R21 2.12050 0.00016 0.00000 0.00132 0.00132 2.12183 R22 2.12811 -0.00006 0.00000 -0.00135 -0.00135 2.12676 R23 2.07918 0.00022 0.00000 0.00073 0.00073 2.07990 R24 2.64400 -0.00085 0.00000 -0.00531 -0.00558 2.63841 R25 2.07879 0.00030 0.00000 0.00162 0.00162 2.08041 A1 1.88972 -0.00236 0.00000 -0.01355 -0.01574 1.87398 A2 2.03078 -0.00151 0.00000 -0.00812 -0.00729 2.02349 A3 1.89659 0.00173 0.00000 0.01386 0.01197 1.90856 A4 2.35581 -0.00022 0.00000 -0.00573 -0.00489 2.35092 A5 2.03324 -0.00162 0.00000 -0.01267 -0.01233 2.02091 A6 1.89833 0.00180 0.00000 0.01113 0.00984 1.90816 A7 2.35161 -0.00018 0.00000 0.00132 0.00164 2.35325 A8 2.12380 0.00021 0.00000 -0.02802 -0.02829 2.09551 A9 1.87522 -0.00032 0.00000 -0.00726 -0.00924 1.86598 A10 1.68706 -0.00027 0.00000 0.03773 0.03915 1.72621 A11 2.20132 0.00006 0.00000 0.00542 0.00494 2.20626 A12 1.54945 -0.00047 0.00000 0.00490 0.00490 1.55434 A13 1.87027 0.00092 0.00000 0.02639 0.02556 1.89583 A14 1.86274 -0.00079 0.00000 -0.00290 -0.00317 1.85957 A15 2.08625 0.00050 0.00000 -0.02196 -0.02163 2.06461 A16 1.79433 0.00042 0.00000 0.04402 0.04388 1.83820 A17 2.19752 0.00021 0.00000 0.01048 0.01010 2.20762 A18 1.86799 0.00066 0.00000 -0.00082 -0.00128 1.86671 A19 1.55914 -0.00075 0.00000 -0.01374 -0.01296 1.54618 A20 1.70171 0.00069 0.00000 0.08262 0.08296 1.78468 A21 1.67177 -0.00045 0.00000 -0.03679 -0.03679 1.63499 A22 1.68373 -0.00052 0.00000 -0.02946 -0.02898 1.65475 A23 2.02213 -0.00016 0.00000 -0.02062 -0.01959 2.00254 A24 2.09830 -0.00042 0.00000 -0.00894 -0.00901 2.08929 A25 2.09477 0.00070 0.00000 0.02369 0.02274 2.11751 A26 1.66945 0.00091 0.00000 0.08596 0.08728 1.75673 A27 1.62978 -0.00027 0.00000 0.03302 0.03262 1.66239 A28 1.71244 -0.00041 0.00000 -0.01842 -0.01825 1.69419 A29 2.05142 -0.00041 0.00000 -0.03041 -0.03376 2.01766 A30 2.09840 -0.00020 0.00000 -0.00493 -0.00675 2.09165 A31 2.08161 0.00054 0.00000 0.00110 0.00063 2.08224 A32 1.93108 0.00012 0.00000 -0.00739 -0.00727 1.92381 A33 1.87115 -0.00003 0.00000 0.00329 0.00299 1.87414 A34 1.97402 0.00001 0.00000 -0.00050 -0.00074 1.97328 A35 1.85792 -0.00001 0.00000 0.00532 0.00543 1.86335 A36 1.92708 -0.00041 0.00000 -0.01780 -0.01832 1.90876 A37 1.89772 0.00033 0.00000 0.01883 0.01936 1.91708 A38 1.98646 -0.00049 0.00000 -0.00253 -0.00358 1.98287 A39 1.91818 0.00014 0.00000 -0.01410 -0.01432 1.90386 A40 1.87411 0.00028 0.00000 0.01492 0.01529 1.88940 A41 1.92182 -0.00008 0.00000 -0.01785 -0.01787 1.90395 A42 1.89862 0.00025 0.00000 0.01831 0.01854 1.91716 A43 1.85967 -0.00006 0.00000 0.00304 0.00311 1.86277 A44 2.11047 0.00028 0.00000 0.00955 0.00834 2.11881 A45 2.06565 -0.00064 0.00000 -0.00796 -0.00841 2.05724 A46 2.09894 0.00026 0.00000 -0.01084 -0.01182 2.08712 A47 2.06075 0.00006 0.00000 0.00462 0.00476 2.06551 A48 2.10965 -0.00009 0.00000 0.00494 0.00472 2.11436 A49 2.10128 -0.00002 0.00000 -0.01369 -0.01397 2.08731 D1 -3.14149 -0.00060 0.00000 0.09955 0.09957 -3.04192 D2 -0.00034 -0.00013 0.00000 0.11860 0.11874 0.11840 D3 3.09969 0.00054 0.00000 -0.11932 -0.11904 2.98065 D4 -0.03663 0.00051 0.00000 -0.08658 -0.08636 -0.12299 D5 2.77840 -0.00043 0.00000 -0.17281 -0.17232 2.60608 D6 0.03912 -0.00031 0.00000 -0.10666 -0.10740 -0.06827 D7 -1.88714 -0.00112 0.00000 -0.14757 -0.14766 -2.03480 D8 -0.36375 0.00018 0.00000 -0.14868 -0.14806 -0.51181 D9 -3.10303 0.00030 0.00000 -0.08253 -0.08314 3.09701 D10 1.25389 -0.00051 0.00000 -0.12344 -0.12340 1.13049 D11 0.06101 -0.00068 0.00000 0.01971 0.01974 0.08075 D12 -2.57342 -0.00055 0.00000 0.03967 0.03939 -2.53404 D13 2.02366 -0.00006 0.00000 0.03617 0.03593 2.05958 D14 -3.07393 -0.00071 0.00000 0.06101 0.06129 -3.01265 D15 0.57482 -0.00059 0.00000 0.08097 0.08094 0.65576 D16 -1.11129 -0.00009 0.00000 0.07748 0.07748 -1.03381 D17 -0.05942 0.00068 0.00000 0.05235 0.05211 -0.00731 D18 2.53328 0.00063 0.00000 0.01813 0.01787 2.55114 D19 -1.97089 0.00027 0.00000 0.00421 0.00435 -1.96654 D20 -2.77581 0.00077 0.00000 0.13237 0.13255 -2.64326 D21 -0.18311 0.00072 0.00000 0.09815 0.09831 -0.08480 D22 1.59590 0.00036 0.00000 0.08424 0.08479 1.68070 D23 1.73756 0.00062 0.00000 0.10210 0.10262 1.84018 D24 -1.95293 0.00056 0.00000 0.06788 0.06838 -1.88454 D25 -0.17391 0.00021 0.00000 0.05396 0.05486 -0.11905 D26 -1.03783 -0.00070 0.00000 -0.05990 -0.05919 -1.09702 D27 -3.09933 -0.00035 0.00000 -0.04418 -0.04519 3.13867 D28 1.08586 -0.00078 0.00000 -0.04910 -0.04929 1.03658 D29 1.08738 -0.00055 0.00000 -0.08576 -0.08473 1.00265 D30 -0.97412 -0.00020 0.00000 -0.07003 -0.07072 -1.04484 D31 -3.07212 -0.00063 0.00000 -0.07495 -0.07482 3.13625 D32 -2.96822 -0.00047 0.00000 -0.07257 -0.07164 -3.03987 D33 1.25346 -0.00012 0.00000 -0.05684 -0.05764 1.19583 D34 -0.84453 -0.00055 0.00000 -0.06176 -0.06174 -0.90627 D35 1.32027 0.00001 0.00000 -0.05714 -0.05665 1.26361 D36 -2.91916 -0.00012 0.00000 -0.07065 -0.07060 -2.98976 D37 -0.80432 0.00041 0.00000 -0.05904 -0.05817 -0.86248 D38 -3.00414 -0.00044 0.00000 -0.04201 -0.04160 -3.04574 D39 -0.96039 -0.00057 0.00000 -0.05552 -0.05555 -1.01593 D40 1.15446 -0.00004 0.00000 -0.04391 -0.04311 1.11135 D41 -0.77747 -0.00036 0.00000 -0.03618 -0.03592 -0.81338 D42 1.26629 -0.00049 0.00000 -0.04969 -0.04987 1.21642 D43 -2.90205 0.00004 0.00000 -0.03808 -0.03743 -2.93948 D44 1.27321 -0.00059 0.00000 0.02329 0.02266 1.29587 D45 -0.89142 -0.00023 0.00000 0.05961 0.05923 -0.83219 D46 -2.90756 -0.00038 0.00000 0.05513 0.05472 -2.85284 D47 3.04019 -0.00008 0.00000 0.09354 0.09344 3.13363 D48 0.87556 0.00028 0.00000 0.12986 0.13001 1.00557 D49 -1.14059 0.00013 0.00000 0.12538 0.12550 -1.01509 D50 -0.48810 0.00014 0.00000 0.07518 0.07525 -0.41284 D51 -2.65273 0.00050 0.00000 0.11151 0.11182 -2.54091 D52 1.61431 0.00035 0.00000 0.10702 0.10732 1.72163 D53 -1.15976 0.00044 0.00000 -0.00222 -0.00146 -1.16121 D54 1.81999 0.00006 0.00000 -0.03229 -0.03173 1.78826 D55 -2.95044 0.00005 0.00000 -0.07945 -0.07919 -3.02963 D56 0.02931 -0.00033 0.00000 -0.10952 -0.10947 -0.08016 D57 0.59478 -0.00026 0.00000 -0.05815 -0.05828 0.53649 D58 -2.70866 -0.00063 0.00000 -0.08822 -0.08856 -2.79722 D59 1.05315 0.00021 0.00000 0.00751 0.00736 1.06051 D60 3.07231 0.00025 0.00000 0.01183 0.01168 3.08399 D61 -1.11922 0.00065 0.00000 0.03713 0.03742 -1.08180 D62 -0.66019 -0.00062 0.00000 -0.10371 -0.10264 -0.76284 D63 1.35897 -0.00059 0.00000 -0.09939 -0.09832 1.26065 D64 -2.83256 -0.00019 0.00000 -0.07408 -0.07258 -2.90514 D65 2.82041 -0.00034 0.00000 0.00560 0.00541 2.82582 D66 -1.44362 -0.00030 0.00000 0.00992 0.00973 -1.43389 D67 0.64804 0.00010 0.00000 0.03523 0.03547 0.68351 D68 -1.87927 0.00024 0.00000 0.09168 0.09138 -1.78789 D69 1.12608 -0.00057 0.00000 0.01366 0.01307 1.13915 D70 -0.10891 0.00101 0.00000 0.18093 0.18177 0.07286 D71 2.89644 0.00020 0.00000 0.10292 0.10346 2.99990 D72 2.68440 0.00068 0.00000 0.06367 0.06389 2.74828 D73 -0.59344 -0.00013 0.00000 -0.01435 -0.01443 -0.60786 D74 -0.11208 0.00007 0.00000 -0.06079 -0.06040 -0.17248 D75 2.05059 -0.00018 0.00000 -0.09514 -0.09506 1.95553 D76 -2.20067 -0.00016 0.00000 -0.09093 -0.09086 -2.29153 D77 -2.28662 0.00021 0.00000 -0.03687 -0.03652 -2.32314 D78 -0.12396 -0.00003 0.00000 -0.07122 -0.07117 -0.19513 D79 1.90798 -0.00001 0.00000 -0.06701 -0.06698 1.84100 D80 1.96429 0.00026 0.00000 -0.04426 -0.04381 1.92047 D81 -2.15623 0.00001 0.00000 -0.07861 -0.07847 -2.23470 D82 -0.12430 0.00003 0.00000 -0.07440 -0.07427 -0.19857 D83 -0.04230 0.00039 0.00000 0.02862 0.02854 -0.01376 D84 -3.02286 0.00077 0.00000 0.05675 0.05656 -2.96630 D85 2.96398 -0.00041 0.00000 -0.04722 -0.04667 2.91730 D86 -0.01658 -0.00003 0.00000 -0.01908 -0.01865 -0.03523 Item Value Threshold Converged? Maximum Force 0.007763 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.277433 0.001800 NO RMS Displacement 0.056852 0.001200 NO Predicted change in Energy=-6.394408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.209881 0.070494 -0.133963 2 6 0 1.429414 1.149652 0.287615 3 8 0 1.854566 2.252592 0.010889 4 6 0 1.499538 -1.096371 0.156292 5 8 0 1.958099 -2.121370 -0.302711 6 6 0 0.246425 0.643688 1.016447 7 1 0 -0.196837 1.237158 1.819134 8 6 0 0.289504 -0.751905 0.942802 9 1 0 -0.047028 -1.454180 1.710285 10 6 0 -1.364030 -1.363845 -0.267209 11 6 0 -1.277128 1.348089 -0.297961 12 1 0 -1.124652 2.438193 -0.221340 13 1 0 -1.316851 -2.463314 -0.189475 14 6 0 -2.413841 0.796709 0.502263 15 1 0 -2.422158 1.250568 1.527786 16 1 0 -3.367677 1.117870 -0.002750 17 6 0 -2.378216 -0.716378 0.621689 18 1 0 -2.163517 -0.995603 1.687835 19 1 0 -3.389271 -1.143217 0.372330 20 6 0 -0.848782 0.663924 -1.440355 21 1 0 -0.298367 1.177179 -2.243481 22 6 0 -0.902915 -0.731123 -1.424374 23 1 0 -0.422962 -1.303139 -2.233346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.396939 0.000000 3 O 2.215577 1.214005 0.000000 4 C 1.396570 2.250951 3.370866 0.000000 5 O 2.212722 3.365646 4.386411 1.213089 0.000000 6 C 2.346733 1.478735 2.487133 2.310403 3.509352 7 H 3.311795 2.235599 2.917037 3.329879 4.519479 8 C 2.350237 2.311836 3.513528 1.483724 2.492177 9 H 3.289304 3.314183 4.499351 2.221438 2.918532 10 C 3.853301 3.798530 4.849259 2.907046 3.407587 11 C 3.717308 2.776265 3.274297 3.727144 4.743823 12 H 4.090568 2.905620 2.994013 4.418384 5.504506 13 H 4.342938 4.563234 5.686633 3.149625 3.294700 14 C 4.723450 3.865392 4.536556 4.360962 5.317615 15 H 5.060610 4.047569 4.647084 4.771668 5.823000 16 H 5.676563 4.805976 5.344118 5.349574 6.240716 17 C 4.716017 4.253437 5.206179 3.924025 4.651037 18 H 4.856143 4.412697 5.432118 3.971619 4.713528 19 H 5.751516 5.337054 6.257793 4.893804 5.477849 20 C 3.378497 2.900343 3.455151 3.341037 4.114691 21 H 3.459209 3.064707 3.297546 3.763031 4.442820 22 C 3.463705 3.450794 4.308855 2.898912 3.372879 23 H 3.636777 3.975264 4.781940 3.073944 3.172744 6 7 8 9 10 6 C 0.000000 7 H 1.092243 0.000000 8 C 1.398199 2.227299 0.000000 9 H 2.229030 2.697701 1.093377 0.000000 10 C 2.876026 3.532759 2.138404 2.377632 0.000000 11 C 2.131915 2.379376 2.898931 3.660452 2.713500 12 H 2.575309 2.543002 3.678558 4.476942 3.809842 13 H 3.681242 4.356884 2.606021 2.497977 1.103223 14 C 2.713820 2.615962 3.146483 3.482474 2.522337 15 H 2.784081 2.244353 3.421288 3.604193 3.343171 16 H 3.784884 3.658924 4.214867 4.536148 3.200539 17 C 2.982341 3.163637 2.687212 2.676533 1.495970 18 H 2.990963 2.978305 2.575224 2.165715 2.144056 19 H 4.101975 4.236870 3.743254 3.613504 2.135248 20 C 2.689938 3.373115 2.996616 3.880168 2.398666 21 H 3.347915 4.064326 3.770856 4.755994 3.390884 22 C 3.027985 3.859148 2.650625 3.328879 1.397138 23 H 3.846995 4.788198 3.301421 3.964387 2.180594 11 12 13 14 15 11 C 0.000000 12 H 1.103380 0.000000 13 H 3.813153 4.905377 0.000000 14 C 1.495492 2.209090 3.508509 0.000000 15 H 2.157303 2.480608 4.238349 1.121496 0.000000 16 H 2.123805 2.611933 4.131057 1.126048 1.803928 17 C 2.513996 3.497633 2.199152 1.518211 2.166060 18 H 3.197181 4.063883 2.528895 2.163476 2.266671 19 H 3.334223 4.278719 2.520556 2.175237 2.828531 20 C 1.398794 2.170284 3.400501 2.498161 3.410208 21 H 2.184543 2.522292 4.302260 3.486990 4.328779 22 C 2.394152 3.397208 2.167211 2.886018 3.866580 23 H 3.391802 4.305590 2.514449 3.982025 4.966318 16 17 18 19 20 16 H 0.000000 17 C 2.175643 0.000000 18 H 2.962237 1.122822 0.000000 19 H 2.292087 1.125434 1.804111 0.000000 20 C 2.935576 2.914863 3.777318 3.606337 0.000000 21 H 3.800665 4.015039 4.863642 4.666947 1.100636 22 C 3.393352 2.522519 3.368221 3.095146 1.396188 23 H 4.416808 3.509777 4.301136 3.951469 2.163214 21 22 23 21 H 0.000000 22 C 2.162876 0.000000 23 H 2.483467 1.100906 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.221649 -0.034829 0.090772 2 6 0 1.442710 -1.143342 -0.249657 3 8 0 1.881670 -2.224162 0.086423 4 6 0 1.496791 1.106945 -0.257566 5 8 0 1.954987 2.161426 0.129360 6 6 0 0.242960 -0.691492 -0.986603 7 1 0 -0.209525 -1.336279 -1.743242 8 6 0 0.275930 0.706259 -0.999446 9 1 0 -0.079808 1.357655 -1.802321 10 6 0 -1.360954 1.379682 0.200506 11 6 0 -1.251374 -1.324556 0.395879 12 1 0 -1.091374 -2.416203 0.383484 13 1 0 -1.324135 2.472604 0.054673 14 6 0 -2.406487 -0.831436 -0.415935 15 1 0 -2.429179 -1.347495 -1.411386 16 1 0 -3.348615 -1.127697 0.125000 17 6 0 -2.385334 0.671668 -0.628523 18 1 0 -2.191756 0.886371 -1.713493 19 1 0 -3.395287 1.105863 -0.387539 20 6 0 -0.808554 -0.568482 1.486240 21 1 0 -0.239888 -1.027517 2.309225 22 6 0 -0.874353 0.822530 1.385747 23 1 0 -0.384898 1.446549 2.149309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2776326 0.8597251 0.6550864 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7857560673 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.481478566680E-01 A.U. after 15 cycles Convg = 0.7020D-08 -V/T = 0.9990 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 8 0.009631566 0.001293802 -0.009864039 2 6 0.000675003 0.004717444 0.006191591 3 8 0.005735384 0.017686437 -0.003654426 4 6 -0.005306744 -0.003246173 -0.000451234 5 8 0.008104667 -0.018397165 -0.004105723 6 6 -0.012375640 0.018489583 0.002017402 7 1 -0.000127477 0.000182813 0.002074941 8 6 -0.006996466 -0.020582650 0.005250665 9 1 -0.001678394 -0.000192549 0.001445553 10 6 0.000514115 0.001922270 0.001449348 11 6 -0.002059553 -0.001076952 0.000260239 12 1 0.001980409 -0.000872724 0.000683542 13 1 0.003006440 0.000508079 0.000746410 14 6 0.001683658 0.001950076 -0.002690912 15 1 -0.000164146 0.001157281 0.000071924 16 1 0.000093396 -0.000486811 0.000232278 17 6 0.001039219 -0.002482714 -0.002910917 18 1 -0.001573984 -0.001437257 0.000746242 19 1 0.000528191 0.000791672 -0.000421711 20 6 0.002094231 -0.004114512 0.002695663 21 1 -0.002232500 0.001680965 -0.000223780 22 6 -0.000780166 0.003935800 0.000295796 23 1 -0.001791209 -0.001426716 0.000161148 ------------------------------------------------------------------- Cartesian Forces: Max 0.020582650 RMS 0.005649400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021324550 RMS 0.003844661 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07781 0.00230 0.00417 0.00930 0.01128 Eigenvalues --- 0.01395 0.01601 0.01955 0.02148 0.02443 Eigenvalues --- 0.02638 0.03165 0.03279 0.03479 0.03811 Eigenvalues --- 0.04050 0.04289 0.05070 0.05131 0.05377 Eigenvalues --- 0.06143 0.06817 0.07091 0.07188 0.08064 Eigenvalues --- 0.08398 0.08585 0.08684 0.09670 0.10816 Eigenvalues --- 0.11425 0.13005 0.13432 0.14947 0.15380 Eigenvalues --- 0.15726 0.20091 0.22371 0.24990 0.25073 Eigenvalues --- 0.27672 0.30052 0.31047 0.31099 0.31328 Eigenvalues --- 0.31421 0.31682 0.33194 0.33457 0.33544 Eigenvalues --- 0.33694 0.33788 0.34039 0.34266 0.34279 Eigenvalues --- 0.35610 0.37823 0.43080 0.46222 0.54856 Eigenvalues --- 0.59934 0.94890 1.01380 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 -0.58232 -0.55636 0.16318 0.13425 0.13125 D18 D20 D57 D73 D58 1 -0.13067 0.12554 0.12007 -0.11712 0.11677 RFO step: Lambda0=6.615049826D-04 Lambda=-5.57769528D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02891651 RMS(Int)= 0.00094831 Iteration 2 RMS(Cart)= 0.00109711 RMS(Int)= 0.00022366 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00022365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63983 0.01681 0.00000 0.02470 0.02454 2.66437 R2 2.63914 0.01751 0.00000 0.02568 0.02576 2.66489 R3 2.29414 0.01891 0.00000 0.01419 0.01419 2.30832 R4 2.79440 0.01312 0.00000 0.02179 0.02161 2.81602 R5 2.29241 0.02016 0.00000 0.01556 0.01556 2.30797 R6 2.80383 0.01153 0.00000 0.01406 0.01427 2.81810 R7 2.06404 0.00168 0.00000 0.00123 0.00123 2.06527 R8 2.64221 0.02132 0.00000 0.01774 0.01784 2.66005 R9 4.02874 -0.00197 0.00000 0.04934 0.04935 4.07808 R10 2.06618 0.00165 0.00000 0.00050 0.00050 2.06668 R11 4.04100 -0.00287 0.00000 0.05995 0.05998 4.10098 R12 2.08479 -0.00033 0.00000 -0.00150 -0.00150 2.08329 R13 2.82697 -0.00166 0.00000 -0.01041 -0.01033 2.81664 R14 2.64021 -0.00061 0.00000 -0.01308 -0.01322 2.62699 R15 2.08509 -0.00054 0.00000 -0.00232 -0.00232 2.08277 R16 2.82607 -0.00245 0.00000 -0.00915 -0.00922 2.81685 R17 2.64334 -0.00090 0.00000 -0.01595 -0.01588 2.62745 R18 2.11932 0.00054 0.00000 0.00134 0.00134 2.12066 R19 2.12792 -0.00032 0.00000 -0.00045 -0.00045 2.12747 R20 2.86900 0.00274 0.00000 0.00872 0.00873 2.87774 R21 2.12183 0.00077 0.00000 0.00116 0.00116 2.12298 R22 2.12676 -0.00068 0.00000 -0.00119 -0.00119 2.12558 R23 2.07990 -0.00017 0.00000 -0.00054 -0.00054 2.07936 R24 2.63841 -0.00058 0.00000 0.00289 0.00282 2.64123 R25 2.08041 -0.00016 0.00000 -0.00076 -0.00076 2.07965 A1 1.87398 0.00465 0.00000 0.01221 0.01093 1.88491 A2 2.02349 0.00322 0.00000 0.00636 0.00657 2.03006 A3 1.90856 -0.00363 0.00000 -0.00659 -0.00803 1.90054 A4 2.35092 0.00044 0.00000 0.00116 0.00136 2.35228 A5 2.02091 0.00355 0.00000 0.00870 0.00856 2.02947 A6 1.90816 -0.00327 0.00000 -0.00535 -0.00624 1.90193 A7 2.35325 -0.00026 0.00000 -0.00135 -0.00149 2.35176 A8 2.09551 -0.00055 0.00000 0.00312 0.00326 2.09877 A9 1.86598 0.00109 0.00000 0.00474 0.00444 1.87041 A10 1.72621 0.00070 0.00000 0.00450 0.00465 1.73086 A11 2.20626 -0.00076 0.00000 -0.00855 -0.00844 2.19782 A12 1.55434 0.00183 0.00000 0.00294 0.00294 1.55729 A13 1.89583 -0.00227 0.00000 -0.00561 -0.00567 1.89015 A14 1.85957 0.00133 0.00000 0.00696 0.00631 1.86589 A15 2.06461 -0.00012 0.00000 0.02359 0.02351 2.08813 A16 1.83820 -0.00060 0.00000 -0.03856 -0.03822 1.79998 A17 2.20762 -0.00073 0.00000 -0.00627 -0.00646 2.20116 A18 1.86671 -0.00188 0.00000 -0.00308 -0.00325 1.86346 A19 1.54618 0.00141 0.00000 -0.00272 -0.00258 1.54359 A20 1.78468 -0.00215 0.00000 -0.04211 -0.04195 1.74273 A21 1.63499 0.00221 0.00000 0.00164 0.00161 1.63660 A22 1.65475 0.00037 0.00000 0.00863 0.00867 1.66342 A23 2.00254 0.00081 0.00000 0.01753 0.01735 2.01989 A24 2.08929 0.00084 0.00000 0.00173 0.00153 2.09082 A25 2.11751 -0.00189 0.00000 -0.00700 -0.00709 2.11042 A26 1.75673 -0.00180 0.00000 -0.03008 -0.02995 1.72678 A27 1.66239 0.00188 0.00000 -0.00145 -0.00152 1.66087 A28 1.69419 0.00029 0.00000 -0.00127 -0.00125 1.69294 A29 2.01766 0.00091 0.00000 0.01158 0.01147 2.02913 A30 2.09165 0.00079 0.00000 0.00342 0.00303 2.09468 A31 2.08224 -0.00189 0.00000 -0.00032 -0.00039 2.08184 A32 1.92381 -0.00055 0.00000 -0.00013 -0.00008 1.92373 A33 1.87414 -0.00010 0.00000 -0.00372 -0.00367 1.87047 A34 1.97328 0.00073 0.00000 0.00619 0.00589 1.97918 A35 1.86335 -0.00003 0.00000 -0.00361 -0.00363 1.85972 A36 1.90876 0.00070 0.00000 0.00864 0.00864 1.91740 A37 1.91708 -0.00082 0.00000 -0.00830 -0.00815 1.90893 A38 1.98287 0.00032 0.00000 -0.00017 -0.00029 1.98258 A39 1.90386 0.00013 0.00000 0.00799 0.00794 1.91180 A40 1.88940 -0.00015 0.00000 -0.00540 -0.00535 1.88405 A41 1.90395 0.00054 0.00000 0.00832 0.00829 1.91224 A42 1.91716 -0.00054 0.00000 -0.00536 -0.00534 1.91182 A43 1.86277 -0.00033 0.00000 -0.00579 -0.00576 1.85701 A44 2.11881 -0.00217 0.00000 -0.00816 -0.00843 2.11038 A45 2.05724 0.00132 0.00000 0.00500 0.00501 2.06225 A46 2.08712 0.00114 0.00000 0.00936 0.00914 2.09626 A47 2.06551 0.00086 0.00000 0.00341 0.00335 2.06886 A48 2.11436 -0.00202 0.00000 -0.00846 -0.00846 2.10590 A49 2.08731 0.00131 0.00000 0.00713 0.00713 2.09443 D1 -3.04192 0.00014 0.00000 -0.05051 -0.05059 -3.09251 D2 0.11840 -0.00145 0.00000 -0.09212 -0.09211 0.02629 D3 2.98065 0.00122 0.00000 0.12377 0.12403 3.10468 D4 -0.12299 0.00079 0.00000 0.07980 0.07992 -0.04306 D5 2.60608 0.00114 0.00000 0.06608 0.06578 2.67186 D6 -0.06827 0.00172 0.00000 0.06990 0.06967 0.00139 D7 -2.03480 0.00359 0.00000 0.07281 0.07266 -1.96214 D8 -0.51181 -0.00090 0.00000 0.01339 0.01329 -0.49852 D9 3.09701 -0.00031 0.00000 0.01721 0.01719 3.11420 D10 1.13049 0.00155 0.00000 0.02012 0.02018 1.15067 D11 0.08075 -0.00008 0.00000 -0.03696 -0.03677 0.04398 D12 -2.53404 -0.00061 0.00000 -0.07187 -0.07242 -2.60645 D13 2.05958 -0.00190 0.00000 -0.05450 -0.05443 2.00516 D14 -3.01265 -0.00072 0.00000 -0.09309 -0.09274 -3.10538 D15 0.65576 -0.00125 0.00000 -0.12800 -0.12838 0.52737 D16 -1.03381 -0.00254 0.00000 -0.11063 -0.11039 -1.14420 D17 -0.00731 -0.00100 0.00000 -0.01939 -0.01953 -0.02684 D18 2.55114 -0.00009 0.00000 0.03164 0.03137 2.58252 D19 -1.96654 -0.00008 0.00000 0.02266 0.02243 -1.94411 D20 -2.64326 -0.00049 0.00000 -0.01969 -0.01974 -2.66300 D21 -0.08480 0.00043 0.00000 0.03133 0.03116 -0.05364 D22 1.68070 0.00043 0.00000 0.02236 0.02222 1.70292 D23 1.84018 -0.00066 0.00000 -0.01454 -0.01468 1.82550 D24 -1.88454 0.00025 0.00000 0.03649 0.03622 -1.84832 D25 -0.11905 0.00025 0.00000 0.02752 0.02728 -0.09176 D26 -1.09702 0.00074 0.00000 -0.00969 -0.00992 -1.10694 D27 3.13867 -0.00032 0.00000 -0.01530 -0.01563 3.12304 D28 1.03658 0.00119 0.00000 -0.01446 -0.01471 1.02187 D29 1.00265 0.00055 0.00000 -0.00569 -0.00574 0.99691 D30 -1.04484 -0.00052 0.00000 -0.01130 -0.01145 -1.05629 D31 3.13625 0.00099 0.00000 -0.01046 -0.01053 3.12572 D32 -3.03987 -0.00007 0.00000 -0.01511 -0.01503 -3.05490 D33 1.19583 -0.00113 0.00000 -0.02072 -0.02074 1.17508 D34 -0.90627 0.00038 0.00000 -0.01988 -0.01982 -0.92609 D35 1.26361 -0.00086 0.00000 -0.02236 -0.02224 1.24138 D36 -2.98976 0.00020 0.00000 -0.01125 -0.01106 -3.00083 D37 -0.86248 -0.00135 0.00000 -0.01699 -0.01687 -0.87936 D38 -3.04574 -0.00044 0.00000 -0.03310 -0.03311 -3.07885 D39 -1.01593 0.00063 0.00000 -0.02198 -0.02194 -1.03787 D40 1.11135 -0.00093 0.00000 -0.02773 -0.02775 1.08360 D41 -0.81338 -0.00108 0.00000 -0.04141 -0.04157 -0.85496 D42 1.21642 -0.00002 0.00000 -0.03029 -0.03040 1.18602 D43 -2.93948 -0.00157 0.00000 -0.03604 -0.03621 -2.97569 D44 1.29587 0.00110 0.00000 -0.01553 -0.01553 1.28034 D45 -0.83219 0.00010 0.00000 -0.03195 -0.03192 -0.86411 D46 -2.85284 0.00051 0.00000 -0.02642 -0.02638 -2.87922 D47 3.13363 -0.00005 0.00000 -0.05841 -0.05854 3.07509 D48 1.00557 -0.00105 0.00000 -0.07483 -0.07492 0.93064 D49 -1.01509 -0.00064 0.00000 -0.06930 -0.06939 -1.08447 D50 -0.41284 -0.00044 0.00000 -0.02570 -0.02566 -0.43851 D51 -2.54091 -0.00144 0.00000 -0.04211 -0.04205 -2.58295 D52 1.72163 -0.00103 0.00000 -0.03658 -0.03651 1.68512 D53 -1.16121 -0.00186 0.00000 0.00429 0.00443 -1.15678 D54 1.78826 -0.00084 0.00000 0.01750 0.01759 1.80585 D55 -3.02963 0.00023 0.00000 0.04818 0.04816 -2.98147 D56 -0.08016 0.00125 0.00000 0.06140 0.06132 -0.01884 D57 0.53649 0.00068 0.00000 0.01048 0.01052 0.54702 D58 -2.79722 0.00170 0.00000 0.02369 0.02368 -2.77354 D59 1.06051 -0.00020 0.00000 -0.01278 -0.01279 1.04772 D60 3.08399 -0.00059 0.00000 -0.01922 -0.01918 3.06481 D61 -1.08180 -0.00122 0.00000 -0.02832 -0.02826 -1.11006 D62 -0.76284 0.00066 0.00000 0.01944 0.01949 -0.74334 D63 1.26065 0.00028 0.00000 0.01300 0.01309 1.27374 D64 -2.90514 -0.00035 0.00000 0.00390 0.00402 -2.90113 D65 2.82582 0.00086 0.00000 -0.01519 -0.01522 2.81060 D66 -1.43389 0.00048 0.00000 -0.02163 -0.02161 -1.45550 D67 0.68351 -0.00016 0.00000 -0.03072 -0.03069 0.65282 D68 -1.78789 0.00022 0.00000 -0.02258 -0.02257 -1.81046 D69 1.13915 0.00191 0.00000 0.01145 0.01131 1.15046 D70 0.07286 -0.00150 0.00000 -0.05820 -0.05811 0.01475 D71 2.99990 0.00018 0.00000 -0.02418 -0.02423 2.97567 D72 2.74828 -0.00172 0.00000 -0.02006 -0.01996 2.72832 D73 -0.60786 -0.00004 0.00000 0.01396 0.01392 -0.59394 D74 -0.17248 -0.00003 0.00000 0.03323 0.03332 -0.13916 D75 1.95553 0.00073 0.00000 0.04947 0.04951 2.00504 D76 -2.29153 0.00034 0.00000 0.04425 0.04428 -2.24725 D77 -2.32314 -0.00035 0.00000 0.02268 0.02274 -2.30040 D78 -0.19513 0.00042 0.00000 0.03892 0.03893 -0.15620 D79 1.84100 0.00002 0.00000 0.03370 0.03370 1.87470 D80 1.92047 -0.00024 0.00000 0.02680 0.02684 1.94731 D81 -2.23470 0.00053 0.00000 0.04303 0.04303 -2.19167 D82 -0.19857 0.00013 0.00000 0.03781 0.03780 -0.16077 D83 -0.01376 -0.00038 0.00000 -0.00353 -0.00357 -0.01733 D84 -2.96630 -0.00101 0.00000 -0.01478 -0.01488 -2.98117 D85 2.91730 0.00085 0.00000 0.02764 0.02779 2.94510 D86 -0.03523 0.00023 0.00000 0.01639 0.01649 -0.01874 Item Value Threshold Converged? Maximum Force 0.021325 0.000450 NO RMS Force 0.003845 0.000300 NO Maximum Displacement 0.147377 0.001800 NO RMS Displacement 0.028708 0.001200 NO Predicted change in Energy=-2.921628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.180830 0.058401 -0.211951 2 6 0 1.453596 1.161467 0.280256 3 8 0 1.890277 2.267019 -0.001092 4 6 0 1.493201 -1.116330 0.156614 5 8 0 1.975329 -2.169343 -0.231133 6 6 0 0.265251 0.661336 1.027461 7 1 0 -0.172890 1.260423 1.829671 8 6 0 0.301096 -0.744750 0.971913 9 1 0 -0.061339 -1.429819 1.743517 10 6 0 -1.362476 -1.364638 -0.276203 11 6 0 -1.290704 1.352334 -0.298666 12 1 0 -1.122433 2.437876 -0.209088 13 1 0 -1.267898 -2.459337 -0.186511 14 6 0 -2.412329 0.790167 0.506224 15 1 0 -2.413041 1.236958 1.535649 16 1 0 -3.370802 1.116717 0.014150 17 6 0 -2.385783 -0.729430 0.601834 18 1 0 -2.208698 -1.036235 1.667956 19 1 0 -3.392299 -1.142008 0.315660 20 6 0 -0.860532 0.673073 -1.433011 21 1 0 -0.338182 1.201748 -2.244447 22 6 0 -0.908453 -0.723750 -1.423209 23 1 0 -0.438528 -1.296208 -2.237191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409926 0.000000 3 O 2.237605 1.221511 0.000000 4 C 1.410200 2.281494 3.410218 0.000000 5 O 2.237284 3.409988 4.443136 1.221323 0.000000 6 C 2.359897 1.490172 2.505364 2.329449 3.538526 7 H 3.339622 2.248541 2.936253 3.350214 4.541481 8 C 2.362199 2.332447 3.541607 1.491275 2.505961 9 H 3.326556 3.339300 4.529798 2.243464 2.931579 10 C 3.818924 3.823757 4.883136 2.898945 3.433733 11 C 3.705851 2.811186 3.323227 3.748562 4.803514 12 H 4.071050 2.916265 3.024710 4.428054 5.551853 13 H 4.270055 4.553528 5.687432 3.089510 3.256472 14 C 4.706204 3.890283 4.577213 4.360060 5.343588 15 H 5.054379 4.066029 4.684137 4.764287 5.829425 16 H 5.656127 4.831939 5.385386 5.354001 6.280086 17 C 4.704984 4.291823 5.256131 3.923575 4.667600 18 H 4.899003 4.490880 5.522572 3.999328 4.732500 19 H 5.725305 5.365627 6.295030 4.888156 5.492343 20 C 3.334470 2.920445 3.486833 3.356923 4.191175 21 H 3.432739 3.096161 3.336686 3.806907 4.557413 22 C 3.409189 3.469166 4.335897 2.901362 3.439038 23 H 3.577372 3.994726 4.808332 3.081272 3.257812 6 7 8 9 10 6 C 0.000000 7 H 1.092892 0.000000 8 C 1.407639 2.231844 0.000000 9 H 2.234351 2.693931 1.093641 0.000000 10 C 2.907509 3.569421 2.170145 2.403430 0.000000 11 C 2.158029 2.405779 2.923348 3.663636 2.718013 12 H 2.571151 2.538615 3.681074 4.460678 3.810674 13 H 3.682780 4.370428 2.596824 2.498139 1.102431 14 C 2.730883 2.643433 3.152064 3.462136 2.521422 15 H 2.786188 2.259486 3.407566 3.561659 3.339880 16 H 3.801981 3.680137 4.226725 4.519746 3.205434 17 C 3.023801 3.219316 2.712290 2.682728 1.490503 18 H 3.067964 3.073321 2.620783 2.184438 2.145622 19 H 4.139612 4.292843 3.772221 3.635507 2.126041 20 C 2.705818 3.385694 3.023783 3.892454 2.396335 21 H 3.370692 4.077892 3.813464 4.785984 3.392565 22 C 3.049890 3.880622 2.683293 3.353250 1.390142 23 H 3.871077 4.811059 3.339086 4.000770 2.168832 11 12 13 14 15 11 C 0.000000 12 H 1.102153 0.000000 13 H 3.813389 4.899424 0.000000 14 C 1.490611 2.211436 3.514097 0.000000 15 H 2.153523 2.480319 4.235538 1.122203 0.000000 16 H 2.116643 2.617339 4.153388 1.125808 1.801866 17 C 2.518698 3.505064 2.205387 1.522833 2.177024 18 H 3.227318 4.095450 2.519795 2.174128 2.286191 19 H 3.319012 4.271209 2.549629 2.174846 2.847244 20 C 1.390389 2.163587 3.395836 2.486446 3.397233 21 H 2.171644 2.507139 4.301513 3.469535 4.312239 22 C 2.391828 3.393487 2.161222 2.876856 3.855257 23 H 3.390996 4.303987 2.499202 3.971797 4.954791 16 17 18 19 20 16 H 0.000000 17 C 2.173452 0.000000 18 H 2.953094 1.123434 0.000000 19 H 2.278862 1.124807 1.800223 0.000000 20 C 2.931306 2.904136 3.788836 3.572424 0.000000 21 H 3.782232 4.002929 4.879989 4.623308 1.100352 22 C 3.393595 2.506659 3.368024 3.060735 1.397680 23 H 4.414632 3.488998 4.295492 3.907120 2.168608 21 22 23 21 H 0.000000 22 C 2.169605 0.000000 23 H 2.499981 1.100501 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.191033 -0.024305 0.172649 2 6 0 1.464743 -1.153718 -0.257261 3 8 0 1.914133 -2.242209 0.067279 4 6 0 1.488861 1.127569 -0.238211 5 8 0 1.968854 2.200512 0.093499 6 6 0 0.261246 -0.696490 -1.007692 7 1 0 -0.184617 -1.334627 -1.774765 8 6 0 0.287208 0.710880 -1.016863 9 1 0 -0.092289 1.357450 -1.813092 10 6 0 -1.361621 1.375622 0.227728 11 6 0 -1.268775 -1.336923 0.372878 12 1 0 -1.093623 -2.424234 0.330236 13 1 0 -1.276795 2.465707 0.086753 14 6 0 -2.406925 -0.819900 -0.439048 15 1 0 -2.420086 -1.313258 -1.446899 16 1 0 -3.355184 -1.130251 0.082422 17 6 0 -2.393456 0.693888 -0.604230 18 1 0 -2.235163 0.952876 -1.685883 19 1 0 -3.398563 1.112135 -0.321354 20 6 0 -0.826376 -0.603577 1.468171 21 1 0 -0.287567 -1.090993 2.294540 22 6 0 -0.885103 0.790974 1.395466 23 1 0 -0.407077 1.403268 2.175011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585935 0.8543210 0.6480034 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3070295447 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508304215952E-01 A.U. after 15 cycles Convg = 0.3766D-08 -V/T = 0.9989 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 8 -0.001375134 -0.000235205 -0.000547335 2 6 -0.001504700 -0.000023269 -0.003279896 3 8 0.000234106 -0.002367878 0.001910987 4 6 0.000677418 -0.000392355 -0.000077268 5 8 -0.000437603 0.002290252 0.001079396 6 6 0.002516218 0.001543476 0.001547444 7 1 -0.000572457 0.000114147 -0.000111547 8 6 0.001885175 -0.000994020 0.000784323 9 1 -0.001095432 -0.000078307 -0.000875819 10 6 -0.000310356 -0.000524443 0.000453246 11 6 -0.002268767 0.001406669 0.000567359 12 1 0.000843902 0.000055852 0.000646058 13 1 0.001141534 0.000050068 0.000679112 14 6 -0.000033209 -0.000370616 0.000673541 15 1 0.000026222 -0.000092310 0.000005625 16 1 -0.000413322 -0.000240148 0.000107440 17 6 0.000178307 0.000539683 0.000436320 18 1 -0.000885710 -0.000365181 0.000117251 19 1 -0.000307733 0.000529227 -0.000519923 20 6 0.001874606 -0.000775632 -0.001450784 21 1 -0.000383946 0.000388351 -0.000421488 22 6 0.000616630 0.000001602 -0.001288006 23 1 -0.000405749 -0.000459964 -0.000436037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003279896 RMS 0.001032457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002499552 RMS 0.000506868 Search for a saddle point. Step number 18 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07790 -0.00013 0.00575 0.00809 0.01251 Eigenvalues --- 0.01422 0.01585 0.01951 0.02147 0.02439 Eigenvalues --- 0.02693 0.03141 0.03312 0.03560 0.03807 Eigenvalues --- 0.04025 0.04308 0.05056 0.05121 0.05356 Eigenvalues --- 0.06135 0.06925 0.07220 0.07321 0.08173 Eigenvalues --- 0.08429 0.08656 0.08707 0.09745 0.10872 Eigenvalues --- 0.11433 0.13024 0.13307 0.14976 0.15420 Eigenvalues --- 0.15754 0.20115 0.22370 0.24998 0.25094 Eigenvalues --- 0.27646 0.30091 0.31047 0.31099 0.31328 Eigenvalues --- 0.31423 0.31767 0.33183 0.33457 0.33541 Eigenvalues --- 0.33694 0.33832 0.34095 0.34278 0.34282 Eigenvalues --- 0.35648 0.37863 0.43170 0.46220 0.55062 Eigenvalues --- 0.59900 0.94890 1.01618 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 D18 1 -0.58176 -0.55758 0.16158 0.13333 -0.13262 R17 D20 D57 D73 D58 1 0.12898 0.12513 0.11885 -0.11674 0.11560 RFO step: Lambda0=8.477789933D-08 Lambda=-2.31414535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09219025 RMS(Int)= 0.00454814 Iteration 2 RMS(Cart)= 0.00567930 RMS(Int)= 0.00107887 Iteration 3 RMS(Cart)= 0.00001484 RMS(Int)= 0.00107880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66437 -0.00103 0.00000 -0.00921 -0.00797 2.65640 R2 2.66489 -0.00137 0.00000 -0.01271 -0.01289 2.65201 R3 2.30832 -0.00250 0.00000 -0.00654 -0.00654 2.30178 R4 2.81602 -0.00113 0.00000 -0.00831 -0.00734 2.80867 R5 2.30797 -0.00249 0.00000 -0.00595 -0.00595 2.30202 R6 2.81810 -0.00097 0.00000 -0.01172 -0.01307 2.80503 R7 2.06527 0.00021 0.00000 0.00167 0.00167 2.06693 R8 2.66005 0.00036 0.00000 0.00641 0.00501 2.66506 R9 4.07808 0.00048 0.00000 0.01868 0.01855 4.09663 R10 2.06668 -0.00021 0.00000 -0.00119 -0.00119 2.06549 R11 4.10098 0.00001 0.00000 -0.04518 -0.04549 4.05549 R12 2.08329 0.00010 0.00000 0.00117 0.00117 2.08446 R13 2.81664 0.00110 0.00000 0.00320 0.00281 2.81945 R14 2.62699 0.00146 0.00000 0.01262 0.01290 2.63989 R15 2.08277 0.00024 0.00000 0.00153 0.00153 2.08430 R16 2.81685 0.00081 0.00000 -0.00087 -0.00059 2.81626 R17 2.62745 0.00244 0.00000 0.01678 0.01732 2.64477 R18 2.12066 -0.00003 0.00000 0.00004 0.00004 2.12070 R19 2.12747 0.00024 0.00000 0.00203 0.00203 2.12949 R20 2.87774 -0.00018 0.00000 -0.00364 -0.00378 2.87396 R21 2.12298 0.00007 0.00000 -0.00187 -0.00187 2.12111 R22 2.12558 0.00021 0.00000 0.00384 0.00384 2.12941 R23 2.07936 0.00032 0.00000 0.00191 0.00191 2.08127 R24 2.64123 0.00047 0.00000 0.00158 0.00245 2.64368 R25 2.07965 0.00039 0.00000 0.00263 0.00263 2.08228 A1 1.88491 -0.00002 0.00000 -0.00126 -0.00231 1.88261 A2 2.03006 -0.00049 0.00000 -0.00650 -0.00943 2.02063 A3 1.90054 0.00040 0.00000 0.00822 0.00563 1.90616 A4 2.35228 0.00011 0.00000 0.00157 -0.00156 2.35072 A5 2.02947 -0.00053 0.00000 -0.00614 -0.00470 2.02477 A6 1.90193 0.00027 0.00000 0.00549 0.00201 1.90394 A7 2.35176 0.00026 0.00000 0.00087 0.00235 2.35411 A8 2.09877 0.00067 0.00000 0.02324 0.02297 2.12174 A9 1.87041 -0.00045 0.00000 -0.00889 -0.00935 1.86106 A10 1.73086 -0.00015 0.00000 -0.00591 -0.00411 1.72675 A11 2.19782 -0.00008 0.00000 0.00505 0.00510 2.20292 A12 1.55729 -0.00013 0.00000 -0.01508 -0.01380 1.54349 A13 1.89015 0.00009 0.00000 -0.01379 -0.01708 1.87307 A14 1.86589 -0.00018 0.00000 0.00271 0.00142 1.86730 A15 2.08813 0.00032 0.00000 0.02377 0.02324 2.11136 A16 1.79998 -0.00010 0.00000 -0.06457 -0.06225 1.73773 A17 2.20116 -0.00001 0.00000 0.00142 0.00183 2.20299 A18 1.86346 0.00011 0.00000 0.02067 0.01742 1.88088 A19 1.54359 -0.00019 0.00000 -0.01128 -0.00987 1.53373 A20 1.74273 -0.00030 0.00000 -0.05193 -0.05096 1.69176 A21 1.63660 -0.00001 0.00000 0.02603 0.02530 1.66190 A22 1.66342 0.00022 0.00000 0.03826 0.03830 1.70171 A23 2.01989 0.00020 0.00000 0.01381 0.01483 2.03473 A24 2.09082 -0.00022 0.00000 -0.00046 0.00034 2.09116 A25 2.11042 0.00005 0.00000 -0.01881 -0.02059 2.08983 A26 1.72678 -0.00019 0.00000 -0.02684 -0.02592 1.70086 A27 1.66087 0.00001 0.00000 0.00660 0.00591 1.66678 A28 1.69294 -0.00012 0.00000 -0.01257 -0.01309 1.67985 A29 2.02913 0.00023 0.00000 0.00281 0.00316 2.03229 A30 2.09468 -0.00015 0.00000 -0.00039 -0.00054 2.09414 A31 2.08184 0.00005 0.00000 0.01146 0.01070 2.09255 A32 1.92373 0.00019 0.00000 0.00486 0.00579 1.92953 A33 1.87047 0.00013 0.00000 0.00200 0.00291 1.87338 A34 1.97918 -0.00003 0.00000 0.00576 0.00268 1.98185 A35 1.85972 0.00000 0.00000 -0.00281 -0.00328 1.85644 A36 1.91740 -0.00016 0.00000 0.00290 0.00346 1.92086 A37 1.90893 -0.00012 0.00000 -0.01355 -0.01232 1.89660 A38 1.98258 0.00029 0.00000 0.00252 -0.00141 1.98117 A39 1.91180 0.00010 0.00000 0.01432 0.01546 1.92726 A40 1.88405 0.00008 0.00000 -0.00462 -0.00359 1.88046 A41 1.91224 -0.00018 0.00000 0.00834 0.00899 1.92123 A42 1.91182 -0.00028 0.00000 -0.01730 -0.01581 1.89601 A43 1.85701 -0.00003 0.00000 -0.00400 -0.00452 1.85249 A44 2.11038 -0.00004 0.00000 -0.00582 -0.00545 2.10493 A45 2.06225 -0.00021 0.00000 -0.00179 -0.00265 2.05961 A46 2.09626 0.00028 0.00000 0.01077 0.01106 2.10731 A47 2.06886 -0.00026 0.00000 -0.00859 -0.00969 2.05917 A48 2.10590 -0.00010 0.00000 -0.00283 -0.00240 2.10349 A49 2.09443 0.00038 0.00000 0.01439 0.01487 2.10930 D1 -3.09251 -0.00077 0.00000 -0.19111 -0.18943 3.00125 D2 0.02629 -0.00013 0.00000 -0.07023 -0.06932 -0.04304 D3 3.10468 0.00014 0.00000 0.09037 0.08920 -3.08931 D4 -0.04306 0.00035 0.00000 0.12054 0.11977 0.07671 D5 2.67186 0.00004 0.00000 0.02696 0.02710 2.69896 D6 0.00139 -0.00016 0.00000 -0.00957 -0.00997 -0.00858 D7 -1.96214 -0.00006 0.00000 0.01052 0.01292 -1.94922 D8 -0.49852 0.00085 0.00000 0.17948 0.17926 -0.31926 D9 3.11420 0.00064 0.00000 0.14295 0.14218 -3.02680 D10 1.15067 0.00074 0.00000 0.16303 0.16507 1.31574 D11 0.04398 -0.00045 0.00000 -0.12654 -0.12634 -0.08237 D12 -2.60645 -0.00063 0.00000 -0.17488 -0.17573 -2.78218 D13 2.00516 -0.00044 0.00000 -0.12997 -0.13228 1.87287 D14 -3.10538 -0.00020 0.00000 -0.08849 -0.08760 3.09021 D15 0.52737 -0.00038 0.00000 -0.13682 -0.13698 0.39039 D16 -1.14420 -0.00019 0.00000 -0.09192 -0.09354 -1.23774 D17 -0.02684 0.00037 0.00000 0.08063 0.08048 0.05364 D18 2.58252 0.00068 0.00000 0.14121 0.14101 2.72353 D19 -1.94411 0.00052 0.00000 0.14351 0.14281 -1.80130 D20 -2.66300 -0.00010 0.00000 0.03547 0.03526 -2.62774 D21 -0.05364 0.00021 0.00000 0.09604 0.09579 0.04215 D22 1.70292 0.00004 0.00000 0.09835 0.09759 1.80051 D23 1.82550 0.00004 0.00000 0.06432 0.06500 1.89051 D24 -1.84832 0.00035 0.00000 0.12490 0.12553 -1.72279 D25 -0.09176 0.00019 0.00000 0.12721 0.12733 0.03557 D26 -1.10694 -0.00052 0.00000 -0.11843 -0.11880 -1.22574 D27 3.12304 -0.00072 0.00000 -0.11786 -0.11861 3.00443 D28 1.02187 -0.00075 0.00000 -0.12865 -0.12836 0.89351 D29 0.99691 0.00013 0.00000 -0.09800 -0.09817 0.89874 D30 -1.05629 -0.00007 0.00000 -0.09742 -0.09798 -1.15427 D31 3.12572 -0.00010 0.00000 -0.10822 -0.10773 3.01800 D32 -3.05490 0.00001 0.00000 -0.10201 -0.10189 3.12639 D33 1.17508 -0.00019 0.00000 -0.10143 -0.10170 1.07338 D34 -0.92609 -0.00022 0.00000 -0.11223 -0.11145 -1.03754 D35 1.24138 0.00017 0.00000 -0.09106 -0.08986 1.15152 D36 -3.00083 0.00033 0.00000 -0.07935 -0.07783 -3.07865 D37 -0.87936 0.00041 0.00000 -0.08937 -0.08815 -0.96751 D38 -3.07885 -0.00004 0.00000 -0.10754 -0.10825 3.09609 D39 -1.03787 0.00012 0.00000 -0.09583 -0.09622 -1.13409 D40 1.08360 0.00020 0.00000 -0.10585 -0.10655 0.97706 D41 -0.85496 -0.00010 0.00000 -0.10603 -0.10648 -0.96144 D42 1.18602 0.00006 0.00000 -0.09431 -0.09444 1.09157 D43 -2.97569 0.00014 0.00000 -0.10434 -0.10477 -3.08047 D44 1.28034 -0.00014 0.00000 -0.08816 -0.08966 1.19067 D45 -0.86411 -0.00018 0.00000 -0.11149 -0.11223 -0.97634 D46 -2.87922 -0.00024 0.00000 -0.11178 -0.11305 -2.99228 D47 3.07509 -0.00044 0.00000 -0.13083 -0.13141 2.94368 D48 0.93064 -0.00049 0.00000 -0.15416 -0.15398 0.77667 D49 -1.08447 -0.00055 0.00000 -0.15445 -0.15480 -1.23927 D50 -0.43851 -0.00040 0.00000 -0.14624 -0.14620 -0.58470 D51 -2.58295 -0.00045 0.00000 -0.16958 -0.16876 -2.75172 D52 1.68512 -0.00051 0.00000 -0.16987 -0.16959 1.51553 D53 -1.15678 0.00005 0.00000 0.00536 0.00671 -1.15007 D54 1.80585 0.00016 0.00000 0.02560 0.02662 1.83247 D55 -2.98147 0.00032 0.00000 0.04309 0.04317 -2.93831 D56 -0.01884 0.00043 0.00000 0.06333 0.06308 0.04424 D57 0.54702 0.00019 0.00000 0.05637 0.05561 0.60262 D58 -2.77354 0.00030 0.00000 0.07661 0.07552 -2.69802 D59 1.04772 0.00002 0.00000 -0.06923 -0.06869 0.97903 D60 3.06481 0.00019 0.00000 -0.06892 -0.06793 2.99688 D61 -1.11006 0.00011 0.00000 -0.08095 -0.07971 -1.18977 D62 -0.74334 0.00018 0.00000 -0.04285 -0.04304 -0.78638 D63 1.27374 0.00035 0.00000 -0.04254 -0.04228 1.23146 D64 -2.90113 0.00027 0.00000 -0.05457 -0.05406 -2.95519 D65 2.81060 -0.00010 0.00000 -0.07767 -0.07828 2.73232 D66 -1.45550 0.00006 0.00000 -0.07736 -0.07752 -1.53302 D67 0.65282 -0.00002 0.00000 -0.08939 -0.08931 0.56351 D68 -1.81046 -0.00023 0.00000 -0.01991 -0.02083 -1.83129 D69 1.15046 -0.00006 0.00000 0.00100 -0.00018 1.15028 D70 0.01475 -0.00057 0.00000 -0.05979 -0.05977 -0.04502 D71 2.97567 -0.00040 0.00000 -0.03889 -0.03912 2.93655 D72 2.72832 -0.00018 0.00000 -0.02275 -0.02226 2.70606 D73 -0.59394 -0.00001 0.00000 -0.00184 -0.00161 -0.59556 D74 -0.13916 0.00015 0.00000 0.15190 0.15191 0.01274 D75 2.00504 0.00036 0.00000 0.17853 0.17798 2.18302 D76 -2.24725 0.00006 0.00000 0.16857 0.16858 -2.07867 D77 -2.30040 0.00005 0.00000 0.13916 0.13966 -2.16075 D78 -0.15620 0.00025 0.00000 0.16578 0.16573 0.00953 D79 1.87470 -0.00005 0.00000 0.15583 0.15633 2.03102 D80 1.94731 0.00022 0.00000 0.14875 0.14876 2.09607 D81 -2.19167 0.00042 0.00000 0.17538 0.17483 -2.01684 D82 -0.16077 0.00012 0.00000 0.16542 0.16543 0.00466 D83 -0.01733 -0.00008 0.00000 0.01720 0.01694 -0.00039 D84 -2.98117 -0.00014 0.00000 -0.00111 -0.00121 -2.98238 D85 2.94510 0.00005 0.00000 0.03616 0.03585 2.98095 D86 -0.01874 -0.00001 0.00000 0.01785 0.01770 -0.00104 Item Value Threshold Converged? Maximum Force 0.002500 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.376410 0.001800 NO RMS Displacement 0.092155 0.001200 NO Predicted change in Energy=-2.334097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.095575 -0.034195 -0.326239 2 6 0 1.444433 1.118131 0.147232 3 8 0 1.975132 2.178528 -0.131259 4 6 0 1.459016 -1.150690 0.237419 5 8 0 1.944523 -2.234978 -0.031946 6 6 0 0.302371 0.715434 1.008960 7 1 0 -0.085683 1.374991 1.790460 8 6 0 0.286227 -0.694675 1.024779 9 1 0 -0.149185 -1.326921 1.802826 10 6 0 -1.291601 -1.346145 -0.275868 11 6 0 -1.326513 1.365228 -0.265425 12 1 0 -1.174840 2.451466 -0.148768 13 1 0 -1.113045 -2.429436 -0.169500 14 6 0 -2.406245 0.753542 0.559813 15 1 0 -2.356098 1.129848 1.615874 16 1 0 -3.390523 1.109523 0.142282 17 6 0 -2.393426 -0.767183 0.546819 18 1 0 -2.346821 -1.161132 1.596823 19 1 0 -3.369819 -1.131816 0.118498 20 6 0 -0.881729 0.717250 -1.423458 21 1 0 -0.417255 1.288679 -2.242437 22 6 0 -0.864314 -0.681610 -1.427973 23 1 0 -0.386983 -1.238168 -2.250511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405708 0.000000 3 O 2.224560 1.218048 0.000000 4 C 1.403381 2.270660 3.389099 0.000000 5 O 2.225505 3.394928 4.414730 1.218177 0.000000 6 C 2.358025 1.486286 2.497773 2.327128 3.533424 7 H 3.350239 2.259962 2.930125 3.343216 4.524906 8 C 2.352706 2.323316 3.527623 1.484358 2.497828 9 H 3.353059 3.355427 4.532282 2.251192 2.928236 10 C 3.632728 3.706420 4.807887 2.804917 3.364821 11 C 3.697671 2.812381 3.402987 3.787066 4.869874 12 H 4.111644 2.953978 3.161823 4.479047 5.630882 13 H 4.007117 4.384774 5.547218 2.901081 3.066831 14 C 4.655319 3.889841 4.658822 4.320911 5.311366 15 H 4.994416 4.074443 4.786623 4.653610 5.703745 16 H 5.623599 4.834966 5.477942 5.351228 6.299108 17 C 4.631482 4.294559 5.312372 3.883827 4.615971 18 H 4.970215 4.655100 5.728776 4.041347 4.713986 19 H 5.592235 5.314143 6.292000 4.830336 5.429717 20 C 3.260812 2.835278 3.459301 3.424441 4.317367 21 H 3.425802 3.034054 3.312464 3.952290 4.783349 22 C 3.223958 3.324252 4.233711 2.896796 3.500201 23 H 3.363846 3.828237 4.663113 3.099219 3.369210 6 7 8 9 10 6 C 0.000000 7 H 1.093774 0.000000 8 C 1.410291 2.237879 0.000000 9 H 2.237262 2.702686 1.093012 0.000000 10 C 2.905450 3.623331 2.146074 2.372015 0.000000 11 C 2.167846 2.401337 2.916978 3.593248 2.711618 12 H 2.556617 2.470964 3.661985 4.374574 3.801531 13 H 3.644500 4.401202 2.528568 2.456550 1.103048 14 C 2.745867 2.699203 3.092398 3.311756 2.519817 15 H 2.758178 2.290276 3.264990 3.307738 3.292777 16 H 3.813647 3.702557 4.189561 4.381773 3.257396 17 C 3.111117 3.385444 2.722910 2.632010 1.491988 18 H 3.299288 3.403257 2.734549 2.213488 2.157473 19 H 4.205977 4.457027 3.791979 3.639713 2.126135 20 C 2.705319 3.375734 3.058025 3.888979 2.396363 21 H 3.379061 4.047424 3.886294 4.824663 3.402084 22 C 3.041633 3.897971 2.709226 3.371334 1.396970 23 H 3.862113 4.821703 3.387642 4.061276 2.174674 11 12 13 14 15 11 C 0.000000 12 H 1.102963 0.000000 13 H 3.801874 4.881337 0.000000 14 C 1.490301 2.213909 3.512209 0.000000 15 H 2.157484 2.501201 4.171480 1.122224 0.000000 16 H 2.119373 2.606678 4.219994 1.126880 1.800534 17 C 2.518972 3.511196 2.217109 1.520835 2.177843 18 H 3.300226 4.179892 2.500139 2.178279 2.291078 19 H 3.249266 4.210615 2.619120 2.162825 2.895668 20 C 1.399553 2.172154 3.395224 2.501764 3.403166 21 H 2.177426 2.511864 4.313418 3.477794 4.320985 22 C 2.398894 3.398376 2.168067 2.896291 3.843411 23 H 3.406017 4.318732 2.505372 3.992774 4.943061 16 17 18 19 20 16 H 0.000000 17 C 2.163303 0.000000 18 H 2.891518 1.122442 0.000000 19 H 2.241562 1.126837 1.798007 0.000000 20 C 2.983197 2.893226 3.846675 3.462263 0.000000 21 H 3.815665 3.988956 4.946182 4.488926 1.101361 22 C 3.472116 2.499061 3.402522 2.978559 1.398976 23 H 4.500929 3.474578 4.318435 3.810620 2.180012 21 22 23 21 H 0.000000 22 C 2.178360 0.000000 23 H 2.527042 1.101894 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.109977 -0.014442 0.267952 2 6 0 1.428252 -1.142670 -0.220278 3 8 0 1.946874 -2.218834 0.017513 4 6 0 1.479906 1.127196 -0.250847 5 8 0 1.990164 2.195647 0.035517 6 6 0 0.273667 -0.698076 -1.043875 7 1 0 -0.143705 -1.329903 -1.833139 8 6 0 0.281504 0.712025 -1.022071 9 1 0 -0.160827 1.372052 -1.772658 10 6 0 -1.254306 1.354567 0.332206 11 6 0 -1.336249 -1.354596 0.251003 12 1 0 -1.206090 -2.439691 0.102158 13 1 0 -1.059587 2.437198 0.250293 14 6 0 -2.424078 -0.703131 -0.532080 15 1 0 -2.404900 -1.051781 -1.598598 16 1 0 -3.404423 -1.053747 -0.100976 17 6 0 -2.384713 0.816276 -0.479244 18 1 0 -2.355638 1.237393 -1.519288 19 1 0 -3.344488 1.185496 -0.018517 20 6 0 -0.853652 -0.745377 1.414919 21 1 0 -0.380274 -1.346199 2.207333 22 6 0 -0.811993 0.652376 1.455955 23 1 0 -0.306209 1.178671 2.281405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2637457 0.8608537 0.6544480 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2141442386 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503096261128E-01 A.U. after 15 cycles Convg = 0.6986D-08 -V/T = 0.9989 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 8 0.004223386 0.001027584 -0.002396258 2 6 0.005109889 0.000618469 0.010709770 3 8 -0.000183004 0.007403274 -0.005146995 4 6 -0.004820838 -0.001373310 -0.004365689 5 8 0.002851818 -0.006794597 -0.000080447 6 6 -0.007025502 -0.001036511 -0.003416077 7 1 0.001013994 -0.000272391 -0.000921078 8 6 -0.003398824 0.000808036 0.004209179 9 1 0.001865651 0.000480271 0.001750247 10 6 0.000581468 0.000770529 -0.000921998 11 6 0.003364630 -0.002680639 -0.002941173 12 1 -0.000638313 -0.000602631 -0.000574140 13 1 -0.001195295 0.000174546 -0.000505055 14 6 0.000028982 0.001401646 -0.000937416 15 1 0.000907054 0.000223323 -0.000252754 16 1 0.000174413 0.000589868 0.000178148 17 6 -0.000129057 -0.001846896 -0.000711705 18 1 0.000662577 -0.000035800 -0.000166361 19 1 0.000653183 -0.000712445 -0.000338097 20 6 -0.002333361 -0.001086427 0.004007057 21 1 -0.000005650 -0.000834186 0.000770489 22 6 -0.001725267 0.002507506 0.001181233 23 1 0.000018068 0.001270781 0.000869122 ------------------------------------------------------------------- Cartesian Forces: Max 0.010709770 RMS 0.002757855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007542135 RMS 0.001458094 Search for a saddle point. Step number 19 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 6 7 8 9 10 11 12 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07780 0.00164 0.00436 0.00834 0.01294 Eigenvalues --- 0.01535 0.01564 0.01916 0.02144 0.02448 Eigenvalues --- 0.02657 0.03089 0.03371 0.03721 0.03866 Eigenvalues --- 0.04075 0.04278 0.05027 0.05131 0.05326 Eigenvalues --- 0.06172 0.07070 0.07329 0.07462 0.08227 Eigenvalues --- 0.08544 0.08703 0.08734 0.09889 0.10758 Eigenvalues --- 0.11406 0.12905 0.13067 0.14870 0.15451 Eigenvalues --- 0.15774 0.20108 0.22372 0.24841 0.25068 Eigenvalues --- 0.27679 0.30119 0.31047 0.31098 0.31328 Eigenvalues --- 0.31425 0.31745 0.33202 0.33458 0.33542 Eigenvalues --- 0.33694 0.33862 0.34126 0.34281 0.34286 Eigenvalues --- 0.35664 0.37816 0.43157 0.46244 0.55196 Eigenvalues --- 0.59954 0.94890 1.01798 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 D18 1 0.58405 0.55576 -0.16043 -0.13410 0.13131 R17 D20 D73 D57 D50 1 -0.12911 -0.12797 0.11710 -0.11569 0.11392 RFO step: Lambda0=4.168559222D-08 Lambda=-2.14625408D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01862949 RMS(Int)= 0.00058223 Iteration 2 RMS(Cart)= 0.00059881 RMS(Int)= 0.00024196 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00024196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65640 0.00487 0.00000 0.00605 0.00640 2.66280 R2 2.65201 0.00595 0.00000 0.01032 0.01016 2.66217 R3 2.30178 0.00754 0.00000 0.00517 0.00517 2.30695 R4 2.80867 0.00351 0.00000 0.00485 0.00523 2.81390 R5 2.30202 0.00720 0.00000 0.00487 0.00487 2.30689 R6 2.80503 0.00433 0.00000 0.00818 0.00773 2.81276 R7 2.06693 -0.00118 0.00000 -0.00217 -0.00217 2.06476 R8 2.66506 0.00134 0.00000 -0.00258 -0.00269 2.66237 R9 4.09663 -0.00105 0.00000 -0.01689 -0.01685 4.07979 R10 2.06549 0.00022 0.00000 -0.00039 -0.00039 2.06510 R11 4.05549 0.00071 0.00000 0.03202 0.03198 4.08747 R12 2.08446 -0.00041 0.00000 -0.00107 -0.00107 2.08339 R13 2.81945 -0.00248 0.00000 -0.00354 -0.00359 2.81586 R14 2.63989 -0.00196 0.00000 -0.00525 -0.00521 2.63468 R15 2.08430 -0.00074 0.00000 -0.00121 -0.00121 2.08309 R16 2.81626 -0.00157 0.00000 0.00033 0.00034 2.81660 R17 2.64477 -0.00516 0.00000 -0.01045 -0.01046 2.63432 R18 2.12070 -0.00012 0.00000 0.00030 0.00030 2.12100 R19 2.12949 -0.00003 0.00000 -0.00039 -0.00039 2.12911 R20 2.87396 0.00097 0.00000 0.00502 0.00498 2.87894 R21 2.12111 -0.00012 0.00000 0.00034 0.00034 2.12145 R22 2.12941 -0.00021 0.00000 -0.00061 -0.00061 2.12880 R23 2.08127 -0.00101 0.00000 -0.00159 -0.00159 2.07968 R24 2.64368 -0.00309 0.00000 -0.00475 -0.00472 2.63896 R25 2.08228 -0.00128 0.00000 -0.00232 -0.00232 2.07996 A1 1.88261 0.00006 0.00000 0.00093 0.00111 1.88372 A2 2.02063 0.00150 0.00000 0.00858 0.00677 2.02741 A3 1.90616 -0.00091 0.00000 -0.00193 -0.00280 1.90336 A4 2.35072 -0.00029 0.00000 0.00345 0.00164 2.35235 A5 2.02477 0.00168 0.00000 0.00312 0.00311 2.02788 A6 1.90394 -0.00102 0.00000 -0.00003 -0.00098 1.90296 A7 2.35411 -0.00061 0.00000 -0.00192 -0.00192 2.35219 A8 2.12174 -0.00184 0.00000 -0.01673 -0.01683 2.10491 A9 1.86106 0.00140 0.00000 0.00550 0.00535 1.86641 A10 1.72675 0.00041 0.00000 0.01903 0.01904 1.74579 A11 2.20292 0.00014 0.00000 -0.00065 -0.00075 2.20217 A12 1.54349 0.00030 0.00000 -0.00070 -0.00057 1.54292 A13 1.87307 -0.00034 0.00000 0.00683 0.00668 1.87975 A14 1.86730 0.00060 0.00000 0.00106 0.00076 1.86806 A15 2.11136 -0.00044 0.00000 -0.00192 -0.00180 2.10956 A16 1.73773 -0.00080 0.00000 0.00072 0.00081 1.73853 A17 2.20299 0.00002 0.00000 -0.00118 -0.00104 2.20195 A18 1.88088 -0.00068 0.00000 -0.00612 -0.00610 1.87479 A19 1.53373 0.00088 0.00000 0.00877 0.00875 1.54248 A20 1.69176 0.00013 0.00000 0.01548 0.01553 1.70729 A21 1.66190 0.00054 0.00000 -0.00576 -0.00578 1.65612 A22 1.70171 -0.00032 0.00000 -0.00984 -0.00986 1.69185 A23 2.03473 -0.00048 0.00000 -0.00337 -0.00336 2.03137 A24 2.09116 0.00088 0.00000 0.00109 0.00112 2.09228 A25 2.08983 -0.00054 0.00000 0.00241 0.00238 2.09221 A26 1.70086 -0.00039 0.00000 0.00633 0.00632 1.70718 A27 1.66678 0.00047 0.00000 -0.00303 -0.00300 1.66378 A28 1.67985 0.00032 0.00000 0.00502 0.00500 1.68486 A29 2.03229 -0.00032 0.00000 -0.00351 -0.00353 2.02876 A30 2.09414 0.00049 0.00000 0.00095 0.00094 2.09508 A31 2.09255 -0.00033 0.00000 -0.00065 -0.00067 2.09188 A32 1.92953 -0.00052 0.00000 -0.00756 -0.00757 1.92196 A33 1.87338 -0.00018 0.00000 0.00140 0.00139 1.87477 A34 1.98185 -0.00012 0.00000 0.00045 0.00045 1.98230 A35 1.85644 0.00006 0.00000 0.00101 0.00101 1.85745 A36 1.92086 0.00056 0.00000 -0.00087 -0.00090 1.91997 A37 1.89660 0.00020 0.00000 0.00597 0.00597 1.90257 A38 1.98117 -0.00067 0.00000 -0.00076 -0.00082 1.98036 A39 1.92726 -0.00025 0.00000 -0.00373 -0.00371 1.92354 A40 1.88046 -0.00029 0.00000 -0.00418 -0.00417 1.87629 A41 1.92123 0.00065 0.00000 -0.00025 -0.00026 1.92097 A42 1.89601 0.00053 0.00000 0.00649 0.00653 1.90254 A43 1.85249 0.00007 0.00000 0.00281 0.00279 1.85528 A44 2.10493 -0.00020 0.00000 0.00109 0.00110 2.10602 A45 2.05961 0.00101 0.00000 0.00212 0.00208 2.06169 A46 2.10731 -0.00080 0.00000 -0.00427 -0.00426 2.10305 A47 2.05917 0.00059 0.00000 0.00424 0.00425 2.06341 A48 2.10349 0.00039 0.00000 0.00193 0.00191 2.10540 A49 2.10930 -0.00099 0.00000 -0.00725 -0.00726 2.10204 D1 3.00125 0.00216 0.00000 0.11155 0.11178 3.11303 D2 -0.04304 -0.00039 0.00000 0.02511 0.02518 -0.01785 D3 -3.08931 0.00057 0.00000 -0.01392 -0.01383 -3.10314 D4 0.07671 -0.00089 0.00000 -0.05402 -0.05399 0.02272 D5 2.69896 0.00106 0.00000 -0.00949 -0.00936 2.68960 D6 -0.00858 0.00151 0.00000 0.01450 0.01448 0.00590 D7 -1.94922 0.00132 0.00000 -0.00171 -0.00182 -1.95104 D8 -0.31926 -0.00230 0.00000 -0.11938 -0.11920 -0.43846 D9 -3.02680 -0.00185 0.00000 -0.09539 -0.09535 -3.12216 D10 1.31574 -0.00204 0.00000 -0.11160 -0.11166 1.20408 D11 -0.08237 0.00183 0.00000 0.06337 0.06331 -0.01906 D12 -2.78218 0.00142 0.00000 0.06774 0.06770 -2.71448 D13 1.87287 0.00096 0.00000 0.05731 0.05721 1.93009 D14 3.09021 -0.00007 0.00000 0.01240 0.01243 3.10264 D15 0.39039 -0.00047 0.00000 0.01677 0.01682 0.40721 D16 -1.23774 -0.00094 0.00000 0.00634 0.00634 -1.23140 D17 0.05364 -0.00191 0.00000 -0.04582 -0.04586 0.00778 D18 2.72353 -0.00161 0.00000 -0.05068 -0.05076 2.67277 D19 -1.80130 -0.00098 0.00000 -0.04456 -0.04458 -1.84588 D20 -2.62774 -0.00082 0.00000 -0.01530 -0.01524 -2.64298 D21 0.04215 -0.00052 0.00000 -0.02016 -0.02014 0.02201 D22 1.80051 0.00011 0.00000 -0.01404 -0.01396 1.78655 D23 1.89051 -0.00102 0.00000 -0.01959 -0.01954 1.87097 D24 -1.72279 -0.00072 0.00000 -0.02445 -0.02444 -1.74723 D25 0.03557 -0.00009 0.00000 -0.01833 -0.01826 0.01731 D26 -1.22574 0.00143 0.00000 0.02855 0.02861 -1.19713 D27 3.00443 0.00173 0.00000 0.03162 0.03171 3.03614 D28 0.89351 0.00193 0.00000 0.03196 0.03206 0.92558 D29 0.89874 -0.00035 0.00000 0.01271 0.01273 0.91147 D30 -1.15427 -0.00005 0.00000 0.01577 0.01582 -1.13845 D31 3.01800 0.00014 0.00000 0.01611 0.01618 3.03417 D32 3.12639 -0.00016 0.00000 0.01316 0.01310 3.13950 D33 1.07338 0.00015 0.00000 0.01623 0.01620 1.08958 D34 -1.03754 0.00034 0.00000 0.01656 0.01655 -1.02098 D35 1.15152 -0.00032 0.00000 0.01499 0.01513 1.16665 D36 -3.07865 -0.00069 0.00000 0.01307 0.01319 -3.06547 D37 -0.96751 -0.00119 0.00000 0.01252 0.01270 -0.95481 D38 3.09609 -0.00020 0.00000 0.01457 0.01442 3.11051 D39 -1.13409 -0.00057 0.00000 0.01265 0.01248 -1.12161 D40 0.97706 -0.00107 0.00000 0.01210 0.01199 0.98904 D41 -0.96144 0.00002 0.00000 0.01538 0.01536 -0.94608 D42 1.09157 -0.00035 0.00000 0.01345 0.01341 1.10499 D43 -3.08047 -0.00085 0.00000 0.01290 0.01292 -3.06754 D44 1.19067 0.00021 0.00000 0.00426 0.00419 1.19487 D45 -0.97634 0.00005 0.00000 0.00806 0.00803 -0.96831 D46 -2.99228 0.00026 0.00000 0.00906 0.00901 -2.98326 D47 2.94368 0.00055 0.00000 0.01816 0.01813 2.96181 D48 0.77667 0.00039 0.00000 0.02196 0.02196 0.79862 D49 -1.23927 0.00059 0.00000 0.02296 0.02295 -1.21633 D50 -0.58470 0.00038 0.00000 0.01874 0.01873 -0.56598 D51 -2.75172 0.00022 0.00000 0.02254 0.02256 -2.72916 D52 1.51553 0.00042 0.00000 0.02354 0.02355 1.53908 D53 -1.15007 -0.00007 0.00000 0.00249 0.00252 -1.14755 D54 1.83247 -0.00027 0.00000 -0.00576 -0.00574 1.82673 D55 -2.93831 -0.00025 0.00000 -0.01004 -0.01004 -2.94834 D56 0.04424 -0.00045 0.00000 -0.01828 -0.01830 0.02594 D57 0.60262 0.00024 0.00000 -0.00966 -0.00968 0.59294 D58 -2.69802 0.00004 0.00000 -0.01790 -0.01794 -2.71596 D59 0.97903 -0.00038 0.00000 -0.00707 -0.00706 0.97197 D60 2.99688 -0.00069 0.00000 -0.00905 -0.00904 2.98784 D61 -1.18977 -0.00063 0.00000 -0.00035 -0.00032 -1.19010 D62 -0.78638 -0.00013 0.00000 -0.01197 -0.01196 -0.79834 D63 1.23146 -0.00044 0.00000 -0.01395 -0.01394 1.21752 D64 -2.95519 -0.00038 0.00000 -0.00524 -0.00522 -2.96041 D65 2.73232 0.00021 0.00000 -0.00315 -0.00314 2.72917 D66 -1.53302 -0.00010 0.00000 -0.00513 -0.00513 -1.53815 D67 0.56351 -0.00004 0.00000 0.00357 0.00359 0.56710 D68 -1.83129 0.00055 0.00000 0.01104 0.01105 -1.82023 D69 1.15028 0.00054 0.00000 0.00324 0.00325 1.15353 D70 -0.04502 0.00041 0.00000 0.02182 0.02183 -0.02319 D71 2.93655 0.00040 0.00000 0.01401 0.01403 2.95058 D72 2.70606 -0.00012 0.00000 0.01171 0.01170 2.71776 D73 -0.59556 -0.00013 0.00000 0.00390 0.00390 -0.59166 D74 0.01274 0.00003 0.00000 -0.01352 -0.01353 -0.00078 D75 2.18302 -0.00029 0.00000 -0.01919 -0.01922 2.16380 D76 -2.07867 0.00046 0.00000 -0.01226 -0.01228 -2.09095 D77 -2.16075 0.00037 0.00000 -0.00320 -0.00319 -2.16394 D78 0.00953 0.00005 0.00000 -0.00887 -0.00888 0.00065 D79 2.03102 0.00079 0.00000 -0.00195 -0.00194 2.02909 D80 2.09607 -0.00013 0.00000 -0.00735 -0.00733 2.08873 D81 -2.01684 -0.00045 0.00000 -0.01302 -0.01303 -2.02987 D82 0.00466 0.00029 0.00000 -0.00609 -0.00608 -0.00143 D83 -0.00039 0.00002 0.00000 -0.00038 -0.00039 -0.00078 D84 -2.98238 0.00008 0.00000 0.00701 0.00698 -2.97540 D85 2.98095 0.00006 0.00000 -0.00769 -0.00767 2.97328 D86 -0.00104 0.00013 0.00000 -0.00029 -0.00029 -0.00134 Item Value Threshold Converged? Maximum Force 0.007542 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.081764 0.001800 NO RMS Displacement 0.018479 0.001200 NO Predicted change in Energy=-1.171388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.133199 -0.014494 -0.282972 2 6 0 1.462712 1.132057 0.187577 3 8 0 1.943126 2.206942 -0.135132 4 6 0 1.460663 -1.146402 0.218105 5 8 0 1.944661 -2.230420 -0.066310 6 6 0 0.293918 0.709425 1.007686 7 1 0 -0.103284 1.362739 1.788224 8 6 0 0.289406 -0.699376 1.020478 9 1 0 -0.129270 -1.335787 1.804004 10 6 0 -1.310222 -1.353542 -0.280217 11 6 0 -1.318330 1.359444 -0.272592 12 1 0 -1.167691 2.445952 -0.163375 13 1 0 -1.150059 -2.439746 -0.180363 14 6 0 -2.402783 0.758100 0.554381 15 1 0 -2.341578 1.139831 1.608081 16 1 0 -3.384788 1.123110 0.139856 17 6 0 -2.398220 -0.765360 0.550848 18 1 0 -2.335404 -1.152739 1.602644 19 1 0 -3.378489 -1.134236 0.136078 20 6 0 -0.880096 0.706383 -1.423570 21 1 0 -0.401665 1.268215 -2.240022 22 6 0 -0.876560 -0.690084 -1.427207 23 1 0 -0.396051 -1.244341 -2.247801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409095 0.000000 3 O 2.234449 1.220785 0.000000 4 C 1.408758 2.278665 3.406239 0.000000 5 O 2.234461 3.406315 4.437896 1.220754 0.000000 6 C 2.360680 1.489052 2.503693 2.329984 3.538518 7 H 3.344919 2.251140 2.932537 3.347685 4.532568 8 C 2.359580 2.329060 3.537925 1.488449 2.503013 9 H 3.349634 3.352238 4.539384 2.253626 2.932513 10 C 3.694618 3.753158 4.825181 2.822948 3.377712 11 C 3.714952 2.828012 3.372572 3.773971 4.855594 12 H 4.118735 2.961166 3.120113 4.467526 5.618240 13 H 4.083155 4.440690 5.582253 2.940644 3.103887 14 C 4.676879 3.900826 4.632656 4.320466 5.311947 15 H 4.993213 4.060852 4.747232 4.649294 5.703860 16 H 5.649877 4.847743 5.443986 5.351188 6.300135 17 C 4.668277 4.317285 5.305887 3.891901 4.624706 18 H 4.981923 4.652783 5.710792 4.040682 4.718661 19 H 5.639870 5.345649 6.289405 4.839863 5.438613 20 C 3.301602 2.875020 3.447076 3.406914 4.294906 21 H 3.449772 3.063931 3.287829 3.916763 4.740329 22 C 3.290037 3.376376 4.244154 2.894459 3.490554 23 H 3.430770 3.877284 4.674021 3.088312 3.348162 6 7 8 9 10 6 C 0.000000 7 H 1.092625 0.000000 8 C 1.408866 2.235164 0.000000 9 H 2.235196 2.698698 1.092804 0.000000 10 C 2.913381 3.621233 2.162996 2.395608 0.000000 11 C 2.158930 2.392344 2.914719 3.604218 2.713009 12 H 2.554058 2.472863 3.663022 4.387533 3.803962 13 H 3.662487 4.407944 2.557922 2.489668 1.102480 14 C 2.734968 2.678741 3.096670 3.333884 2.519777 15 H 2.737072 2.256568 3.263439 3.325865 3.293368 16 H 3.802255 3.680055 4.194836 4.406127 3.257927 17 C 3.103433 3.365507 2.729146 2.654039 1.490090 18 H 3.276425 3.368149 2.726551 2.222854 2.153250 19 H 4.200638 4.437504 3.797989 3.657871 2.121115 20 C 2.699875 3.368956 3.052420 3.892484 2.394902 21 H 3.368039 4.040387 3.870382 4.817589 3.397045 22 C 3.042588 3.892433 2.711222 3.378771 1.394211 23 H 3.858944 4.813738 3.383561 4.061607 2.172330 11 12 13 14 15 11 C 0.000000 12 H 1.102325 0.000000 13 H 3.804034 4.885760 0.000000 14 C 1.490482 2.211215 3.512177 0.000000 15 H 2.152254 2.494398 4.175120 1.122385 0.000000 16 H 2.120428 2.599497 4.217879 1.126675 1.801181 17 C 2.521707 3.512384 2.212724 1.523471 2.179611 18 H 3.295757 4.175279 2.498108 2.180527 2.292585 19 H 3.260323 4.218418 2.601999 2.169773 2.900579 20 C 1.394019 2.167235 3.393608 2.496707 3.393335 21 H 2.172413 2.507254 4.307117 3.474676 4.311339 22 C 2.393504 3.393634 2.165812 2.890205 3.835080 23 H 3.395842 4.307960 2.504360 3.986097 4.933272 16 17 18 19 20 16 H 0.000000 17 C 2.169919 0.000000 18 H 2.901800 1.122623 0.000000 19 H 2.257357 1.126513 1.799773 0.000000 20 C 2.981853 2.892932 3.838258 3.473090 0.000000 21 H 3.818887 3.988810 4.936237 4.503232 1.100520 22 C 3.469087 2.496761 3.394447 2.983418 1.396476 23 H 4.498697 3.474268 4.312239 3.819678 2.172321 21 22 23 21 H 0.000000 22 C 2.172815 0.000000 23 H 2.512574 1.100665 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.145886 -0.008296 0.229667 2 6 0 1.456698 -1.142177 -0.244551 3 8 0 1.935176 -2.225624 0.051285 4 6 0 1.472081 1.136431 -0.239575 5 8 0 1.970463 2.212132 0.051497 6 6 0 0.274506 -0.697830 -1.033381 7 1 0 -0.143994 -1.335754 -1.815519 8 6 0 0.280899 0.710992 -1.024155 9 1 0 -0.148906 1.362806 -1.788763 10 6 0 -1.286124 1.356771 0.319705 11 6 0 -1.315899 -1.355621 0.270039 12 1 0 -1.176181 -2.441391 0.140806 13 1 0 -1.119463 2.443161 0.233439 14 6 0 -2.412497 -0.733122 -0.524635 15 1 0 -2.376225 -1.098695 -1.585196 16 1 0 -3.388541 -1.097127 -0.095408 17 6 0 -2.395783 0.790015 -0.497494 18 1 0 -2.351762 1.193393 -1.544218 19 1 0 -3.364268 1.159767 -0.056641 20 6 0 -0.848683 -0.724085 1.421631 21 1 0 -0.357863 -1.302304 2.219065 22 6 0 -0.834001 0.672084 1.446920 23 1 0 -0.332168 1.209703 2.265818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587007 0.8588044 0.6513714 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7144611914 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514577020776E-01 A.U. after 15 cycles Convg = 0.2777D-08 -V/T = 0.9989 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 8 0.000028969 0.000278897 0.000279505 2 6 0.000826144 0.000582619 0.000032967 3 8 -0.000313757 -0.000251241 -0.000009241 4 6 0.000527784 -0.000562297 0.000505975 5 8 -0.000444167 0.000110251 -0.000327777 6 6 -0.000531737 -0.000239241 -0.000207699 7 1 0.000054145 0.000059255 0.000323831 8 6 -0.001125538 0.000253126 -0.000618038 9 1 0.000741182 -0.000016566 0.000309823 10 6 0.000499852 0.000076547 -0.000685845 11 6 0.000292154 -0.000209705 -0.000169124 12 1 -0.000118145 0.000062893 -0.000243740 13 1 -0.000239677 0.000047342 0.000011781 14 6 -0.000170509 -0.000157407 0.000121244 15 1 0.000188995 -0.000113150 -0.000029183 16 1 0.000273233 -0.000048418 0.000136153 17 6 -0.000370115 0.000308504 0.000035696 18 1 0.000198257 0.000210131 -0.000147920 19 1 0.000211048 0.000013529 -0.000045435 20 6 -0.000406207 0.000417975 0.000376597 21 1 0.000110799 -0.000132358 -0.000064730 22 6 -0.000350036 -0.000846400 0.000384694 23 1 0.000117326 0.000155716 0.000030467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125538 RMS 0.000351468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000658108 RMS 0.000135177 Search for a saddle point. Step number 20 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 6 7 8 9 10 11 12 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07788 0.00258 0.00433 0.00778 0.01283 Eigenvalues --- 0.01432 0.01631 0.01909 0.02142 0.02449 Eigenvalues --- 0.02619 0.03101 0.03302 0.03731 0.03864 Eigenvalues --- 0.04123 0.04247 0.05023 0.05124 0.05344 Eigenvalues --- 0.06220 0.07024 0.07290 0.07425 0.08243 Eigenvalues --- 0.08475 0.08684 0.08730 0.09841 0.10799 Eigenvalues --- 0.11394 0.12960 0.13091 0.14903 0.15420 Eigenvalues --- 0.15763 0.20132 0.22389 0.25001 0.25095 Eigenvalues --- 0.27724 0.30127 0.31048 0.31100 0.31328 Eigenvalues --- 0.31432 0.31771 0.33204 0.33458 0.33543 Eigenvalues --- 0.33694 0.33855 0.34126 0.34281 0.34317 Eigenvalues --- 0.35669 0.37858 0.43171 0.46222 0.55334 Eigenvalues --- 0.60158 0.94890 1.01818 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 D18 1 -0.58502 -0.55599 0.16029 0.13533 -0.13098 R17 D20 D57 D73 D50 1 0.12946 0.12675 0.11733 -0.11687 -0.11467 RFO step: Lambda0=6.056863452D-08 Lambda=-9.82184218D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01150194 RMS(Int)= 0.00007430 Iteration 2 RMS(Cart)= 0.00009772 RMS(Int)= 0.00001589 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66280 -0.00006 0.00000 -0.00039 -0.00039 2.66242 R2 2.66217 0.00028 0.00000 0.00036 0.00036 2.66253 R3 2.30695 -0.00034 0.00000 -0.00055 -0.00055 2.30640 R4 2.81390 0.00030 0.00000 0.00026 0.00026 2.81416 R5 2.30689 -0.00020 0.00000 -0.00043 -0.00043 2.30646 R6 2.81276 0.00005 0.00000 0.00105 0.00105 2.81381 R7 2.06476 0.00025 0.00000 0.00070 0.00070 2.06546 R8 2.66237 -0.00001 0.00000 -0.00071 -0.00072 2.66165 R9 4.07979 -0.00003 0.00000 0.00630 0.00629 4.08608 R10 2.06510 -0.00005 0.00000 0.00007 0.00007 2.06517 R11 4.08747 0.00003 0.00000 -0.00126 -0.00126 4.08621 R12 2.08339 -0.00008 0.00000 -0.00026 -0.00026 2.08313 R13 2.81586 -0.00001 0.00000 0.00099 0.00100 2.81686 R14 2.63468 -0.00066 0.00000 -0.00222 -0.00222 2.63245 R15 2.08309 0.00002 0.00000 0.00009 0.00009 2.08318 R16 2.81660 -0.00017 0.00000 -0.00002 -0.00002 2.81658 R17 2.63432 -0.00026 0.00000 -0.00138 -0.00139 2.63293 R18 2.12100 -0.00006 0.00000 0.00012 0.00012 2.12112 R19 2.12911 -0.00030 0.00000 -0.00119 -0.00119 2.12792 R20 2.87894 -0.00039 0.00000 -0.00093 -0.00091 2.87803 R21 2.12145 -0.00020 0.00000 -0.00044 -0.00044 2.12101 R22 2.12880 -0.00017 0.00000 -0.00075 -0.00075 2.12805 R23 2.07968 0.00003 0.00000 0.00030 0.00030 2.07998 R24 2.63896 0.00033 0.00000 0.00131 0.00130 2.64026 R25 2.07996 -0.00005 0.00000 -0.00002 -0.00002 2.07993 A1 1.88372 0.00014 0.00000 0.00070 0.00068 1.88440 A2 2.02741 0.00018 0.00000 0.00104 0.00105 2.02845 A3 1.90336 -0.00013 0.00000 -0.00068 -0.00071 1.90265 A4 2.35235 -0.00005 0.00000 -0.00032 -0.00031 2.35205 A5 2.02788 0.00017 0.00000 0.00065 0.00064 2.02853 A6 1.90296 -0.00012 0.00000 -0.00025 -0.00028 1.90268 A7 2.35219 -0.00005 0.00000 -0.00023 -0.00024 2.35195 A8 2.10491 -0.00012 0.00000 -0.00182 -0.00183 2.10309 A9 1.86641 0.00005 0.00000 0.00101 0.00102 1.86743 A10 1.74579 0.00009 0.00000 0.00096 0.00100 1.74679 A11 2.20217 0.00001 0.00000 -0.00074 -0.00074 2.20143 A12 1.54292 0.00010 0.00000 0.00375 0.00378 1.54670 A13 1.87975 -0.00010 0.00000 -0.00204 -0.00210 1.87765 A14 1.86806 0.00006 0.00000 -0.00045 -0.00048 1.86757 A15 2.10956 -0.00018 0.00000 -0.00654 -0.00658 2.10299 A16 1.73853 -0.00003 0.00000 0.00714 0.00717 1.74570 A17 2.20195 0.00003 0.00000 -0.00028 -0.00033 2.20162 A18 1.87479 0.00007 0.00000 0.00283 0.00278 1.87756 A19 1.54248 0.00012 0.00000 0.00473 0.00476 1.54724 A20 1.70729 0.00007 0.00000 0.00423 0.00425 1.71153 A21 1.65612 -0.00029 0.00000 -0.00107 -0.00109 1.65503 A22 1.69185 0.00021 0.00000 -0.00288 -0.00288 1.68898 A23 2.03137 -0.00002 0.00000 -0.00241 -0.00240 2.02897 A24 2.09228 0.00003 0.00000 0.00161 0.00160 2.09388 A25 2.09221 -0.00001 0.00000 0.00071 0.00071 2.09292 A26 1.70718 0.00002 0.00000 0.00401 0.00404 1.71121 A27 1.66378 -0.00019 0.00000 -0.00875 -0.00877 1.65501 A28 1.68486 0.00019 0.00000 0.00344 0.00344 1.68829 A29 2.02876 0.00003 0.00000 0.00033 0.00035 2.02911 A30 2.09508 0.00002 0.00000 -0.00117 -0.00119 2.09389 A31 2.09188 -0.00007 0.00000 0.00129 0.00129 2.09318 A32 1.92196 -0.00005 0.00000 -0.00105 -0.00104 1.92092 A33 1.87477 0.00001 0.00000 0.00078 0.00078 1.87555 A34 1.98230 0.00000 0.00000 -0.00037 -0.00038 1.98192 A35 1.85745 0.00005 0.00000 0.00046 0.00046 1.85791 A36 1.91997 0.00005 0.00000 -0.00110 -0.00110 1.91886 A37 1.90257 -0.00005 0.00000 0.00142 0.00143 1.90401 A38 1.98036 0.00013 0.00000 0.00176 0.00175 1.98211 A39 1.92354 -0.00007 0.00000 -0.00239 -0.00239 1.92115 A40 1.87629 -0.00009 0.00000 -0.00096 -0.00095 1.87534 A41 1.92097 -0.00009 0.00000 -0.00227 -0.00227 1.91869 A42 1.90254 0.00001 0.00000 0.00147 0.00148 1.90402 A43 1.85528 0.00011 0.00000 0.00255 0.00255 1.85783 A44 2.10602 0.00013 0.00000 0.00086 0.00086 2.10688 A45 2.06169 0.00006 0.00000 0.00180 0.00179 2.06348 A46 2.10305 -0.00019 0.00000 -0.00294 -0.00294 2.10011 A47 2.06341 -0.00006 0.00000 -0.00031 -0.00032 2.06310 A48 2.10540 0.00017 0.00000 0.00165 0.00165 2.10706 A49 2.10204 -0.00011 0.00000 -0.00170 -0.00170 2.10034 D1 3.11303 0.00008 0.00000 0.01187 0.01189 3.12493 D2 -0.01785 0.00001 0.00000 0.00895 0.00897 -0.00889 D3 -3.10314 -0.00013 0.00000 -0.02301 -0.02304 -3.12618 D4 0.02272 -0.00004 0.00000 -0.01376 -0.01378 0.00893 D5 2.68960 -0.00008 0.00000 -0.00357 -0.00357 2.68602 D6 0.00590 0.00002 0.00000 -0.00048 -0.00048 0.00542 D7 -1.95104 0.00007 0.00000 0.00105 0.00109 -1.94995 D8 -0.43846 -0.00016 0.00000 -0.00728 -0.00728 -0.44575 D9 -3.12216 -0.00007 0.00000 -0.00418 -0.00419 -3.12635 D10 1.20408 -0.00002 0.00000 -0.00265 -0.00262 1.20146 D11 -0.01906 0.00005 0.00000 0.01351 0.01352 -0.00554 D12 -2.71448 0.00022 0.00000 0.02787 0.02782 -2.68666 D13 1.93009 0.00013 0.00000 0.01929 0.01926 1.94935 D14 3.10264 0.00017 0.00000 0.02521 0.02523 3.12787 D15 0.40721 0.00034 0.00000 0.03957 0.03954 0.44675 D16 -1.23140 0.00024 0.00000 0.03099 0.03097 -1.20043 D17 0.00778 -0.00004 0.00000 -0.00771 -0.00771 0.00007 D18 2.67277 -0.00029 0.00000 -0.02511 -0.02512 2.64764 D19 -1.84588 -0.00006 0.00000 -0.01671 -0.01673 -1.86261 D20 -2.64298 0.00011 0.00000 -0.00406 -0.00406 -2.64704 D21 0.02201 -0.00014 0.00000 -0.02147 -0.02148 0.00053 D22 1.78655 0.00009 0.00000 -0.01307 -0.01309 1.77346 D23 1.87097 0.00005 0.00000 -0.00704 -0.00702 1.86394 D24 -1.74723 -0.00020 0.00000 -0.02444 -0.02444 -1.77167 D25 0.01731 0.00003 0.00000 -0.01604 -0.01605 0.00127 D26 -1.19713 0.00013 0.00000 0.01645 0.01643 -1.18069 D27 3.03614 0.00014 0.00000 0.01718 0.01717 3.05331 D28 0.92558 0.00021 0.00000 0.01691 0.01691 0.94248 D29 0.91147 0.00003 0.00000 0.01538 0.01537 0.92684 D30 -1.13845 0.00004 0.00000 0.01611 0.01610 -1.12235 D31 3.03417 0.00011 0.00000 0.01584 0.01584 3.05002 D32 3.13950 0.00006 0.00000 0.01559 0.01558 -3.12811 D33 1.08958 0.00007 0.00000 0.01632 0.01631 1.10589 D34 -1.02098 0.00014 0.00000 0.01606 0.01605 -1.00493 D35 1.16665 0.00000 0.00000 0.01264 0.01265 1.17931 D36 -3.06547 -0.00006 0.00000 0.01068 0.01069 -3.05478 D37 -0.95481 -0.00010 0.00000 0.01070 0.01071 -0.94410 D38 3.11051 0.00007 0.00000 0.01589 0.01590 3.12641 D39 -1.12161 0.00001 0.00000 0.01392 0.01394 -1.10767 D40 0.98904 -0.00002 0.00000 0.01395 0.01396 1.00301 D41 -0.94608 0.00016 0.00000 0.01794 0.01793 -0.92815 D42 1.10499 0.00010 0.00000 0.01597 0.01597 1.12096 D43 -3.06754 0.00007 0.00000 0.01599 0.01599 -3.05155 D44 1.19487 0.00005 0.00000 -0.00114 -0.00116 1.19371 D45 -0.96831 0.00013 0.00000 0.00239 0.00238 -0.96593 D46 -2.98326 0.00009 0.00000 0.00115 0.00114 -2.98213 D47 2.96181 -0.00002 0.00000 0.00264 0.00263 2.96444 D48 0.79862 0.00005 0.00000 0.00617 0.00617 0.80480 D49 -1.21633 0.00001 0.00000 0.00493 0.00493 -1.21140 D50 -0.56598 -0.00002 0.00000 0.00273 0.00273 -0.56325 D51 -2.72916 0.00006 0.00000 0.00626 0.00627 -2.72289 D52 1.53908 0.00001 0.00000 0.00502 0.00502 1.54410 D53 -1.14755 0.00013 0.00000 -0.00211 -0.00208 -1.14963 D54 1.82673 0.00009 0.00000 -0.00474 -0.00472 1.82202 D55 -2.94834 -0.00009 0.00000 -0.00574 -0.00573 -2.95408 D56 0.02594 -0.00013 0.00000 -0.00837 -0.00837 0.01757 D57 0.59294 -0.00008 0.00000 -0.00494 -0.00494 0.58800 D58 -2.71596 -0.00013 0.00000 -0.00757 -0.00758 -2.72354 D59 0.97197 -0.00016 0.00000 -0.00774 -0.00773 0.96425 D60 2.98784 -0.00013 0.00000 -0.00732 -0.00730 2.98054 D61 -1.19010 -0.00019 0.00000 -0.00522 -0.00520 -1.19529 D62 -0.79834 -0.00009 0.00000 -0.00778 -0.00779 -0.80613 D63 1.21752 -0.00006 0.00000 -0.00736 -0.00736 1.21016 D64 -2.96041 -0.00012 0.00000 -0.00526 -0.00526 -2.96567 D65 2.72917 -0.00007 0.00000 -0.00872 -0.00873 2.72045 D66 -1.53815 -0.00003 0.00000 -0.00829 -0.00830 -1.54645 D67 0.56710 -0.00009 0.00000 -0.00620 -0.00620 0.56090 D68 -1.82023 -0.00004 0.00000 -0.00134 -0.00136 -1.82159 D69 1.15353 -0.00008 0.00000 -0.00354 -0.00357 1.14996 D70 -0.02319 0.00012 0.00000 0.00524 0.00524 -0.01795 D71 2.95058 0.00007 0.00000 0.00304 0.00303 2.95361 D72 2.71776 0.00009 0.00000 0.00657 0.00658 2.72435 D73 -0.59166 0.00004 0.00000 0.00437 0.00437 -0.58729 D74 -0.00078 0.00003 0.00000 0.00216 0.00216 0.00138 D75 2.16380 -0.00004 0.00000 -0.00144 -0.00144 2.16236 D76 -2.09095 0.00005 0.00000 0.00120 0.00120 -2.08975 D77 -2.16394 0.00005 0.00000 0.00464 0.00465 -2.15928 D78 0.00065 -0.00001 0.00000 0.00105 0.00105 0.00170 D79 2.02909 0.00008 0.00000 0.00369 0.00369 2.03278 D80 2.08873 0.00000 0.00000 0.00389 0.00390 2.09264 D81 -2.02987 -0.00007 0.00000 0.00030 0.00030 -2.02957 D82 -0.00143 0.00002 0.00000 0.00294 0.00294 0.00151 D83 -0.00078 0.00003 0.00000 0.00075 0.00075 -0.00003 D84 -2.97540 0.00004 0.00000 0.00304 0.00305 -2.97235 D85 2.97328 0.00001 0.00000 -0.00106 -0.00107 2.97221 D86 -0.00134 0.00002 0.00000 0.00122 0.00122 -0.00011 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.061329 0.001800 NO RMS Displacement 0.011522 0.001200 NO Predicted change in Energy=-4.974925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.143287 -0.000824 -0.265981 2 6 0 1.464022 1.139859 0.205629 3 8 0 1.940848 2.219041 -0.106796 4 6 0 1.463569 -1.139354 0.210326 5 8 0 1.939166 -2.220076 -0.098764 6 6 0 0.288791 0.706312 1.010953 7 1 0 -0.115654 1.352396 1.794301 8 6 0 0.288598 -0.702170 1.013719 9 1 0 -0.116324 -1.345138 1.799168 10 6 0 -1.316048 -1.357469 -0.279094 11 6 0 -1.317217 1.357135 -0.282316 12 1 0 -1.165561 2.444359 -0.181460 13 1 0 -1.164018 -2.444355 -0.175508 14 6 0 -2.399244 0.762022 0.552285 15 1 0 -2.328679 1.145544 1.604817 16 1 0 -3.382012 1.130063 0.144002 17 6 0 -2.399241 -0.760965 0.553263 18 1 0 -2.330460 -1.142937 1.606412 19 1 0 -3.381441 -1.129575 0.143945 20 6 0 -0.881130 0.696960 -1.429154 21 1 0 -0.399208 1.251989 -2.248416 22 6 0 -0.880538 -0.700205 -1.427520 23 1 0 -0.398313 -1.256940 -2.245410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408891 0.000000 3 O 2.234754 1.220495 0.000000 4 C 1.408948 2.279217 3.406931 0.000000 5 O 2.234884 3.406990 4.439125 1.220528 0.000000 6 C 2.360034 1.489187 2.503399 2.329719 3.538214 7 H 3.343469 2.250429 2.931629 3.348394 4.535255 8 C 2.359956 2.329743 3.538214 1.489002 2.503204 9 H 3.343331 3.348443 4.535199 2.250073 2.931331 10 C 3.715866 3.768341 4.840298 2.830791 3.372392 11 C 3.717446 2.832064 3.374711 3.769339 4.840884 12 H 4.115160 2.960788 3.115465 4.461930 5.603849 13 H 4.113064 4.460768 5.602873 2.959072 3.112224 14 C 4.678257 3.897148 4.625332 4.318969 5.304581 15 H 4.981218 4.042567 4.723440 4.641822 5.695971 16 H 5.654726 4.846436 5.438898 5.351103 6.292639 17 C 4.677984 4.319581 5.305892 3.896419 4.623409 18 H 4.982439 4.644507 5.699303 4.042738 4.722029 19 H 5.653737 5.350948 6.293081 4.845474 5.436631 20 C 3.314660 2.892821 3.468274 3.399640 4.270024 21 H 3.458883 3.083267 3.316261 3.903059 4.705766 22 C 3.313883 3.398525 4.269254 2.893134 3.467900 23 H 3.457701 3.901349 4.704019 3.084002 3.316554 6 7 8 9 10 6 C 0.000000 7 H 1.092993 0.000000 8 C 1.408485 2.234719 0.000000 9 H 2.234693 2.697539 1.092840 0.000000 10 C 2.915291 3.617082 2.162330 2.399722 0.000000 11 C 2.162261 2.399190 2.915319 3.616213 2.714606 12 H 2.560819 2.489643 3.666562 4.402735 3.806058 13 H 3.666749 4.403923 2.561165 2.491041 1.102345 14 C 2.727455 2.665695 3.095363 3.347621 2.521259 15 H 2.719696 2.230734 3.257850 3.337033 3.292357 16 H 3.795519 3.666335 4.193670 4.419380 3.261140 17 C 3.096433 3.349812 2.727628 2.665567 1.490617 18 H 3.261100 3.341760 2.721218 2.231690 2.151787 19 H 4.194375 4.421450 3.795836 3.667045 2.120553 20 C 2.706090 3.377309 3.048517 3.895787 2.394258 21 H 3.375587 4.053893 3.864368 4.817472 3.395305 22 C 3.048240 3.895940 2.706757 3.378088 1.393035 23 H 3.863984 4.817447 3.376617 4.055356 2.172266 11 12 13 14 15 11 C 0.000000 12 H 1.102374 0.000000 13 H 3.806075 4.888718 0.000000 14 C 1.490470 2.211474 3.512310 0.000000 15 H 2.151534 2.496107 4.172933 1.122449 0.000000 16 H 2.120540 2.597298 4.218774 1.126047 1.801036 17 C 2.520975 3.512248 2.211489 1.522987 2.178422 18 H 3.293071 4.173987 2.495899 2.178252 2.288482 19 H 3.259823 4.217703 2.597626 2.170159 2.901486 20 C 1.393284 2.165882 3.394041 2.496999 3.391402 21 H 2.172406 2.506262 4.306373 3.476225 4.310638 22 C 2.394750 3.394434 2.165630 2.892093 3.833923 23 H 3.395808 4.306759 2.506143 3.988362 4.931784 16 17 18 19 20 16 H 0.000000 17 C 2.170097 0.000000 18 H 2.900161 1.122389 0.000000 19 H 2.259638 1.126113 1.800985 0.000000 20 C 2.986103 2.891398 3.834115 3.473100 0.000000 21 H 3.825657 3.987671 4.932049 4.504326 1.100680 22 C 3.475188 2.496728 3.391611 2.984690 1.397166 23 H 4.506610 3.475956 4.310768 3.824172 2.171891 21 22 23 21 H 0.000000 22 C 2.171776 0.000000 23 H 2.508931 1.100654 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.155445 0.000522 0.217714 2 6 0 1.467521 -1.139387 -0.243093 3 8 0 1.950108 -2.219078 0.058541 4 6 0 1.466943 1.139830 -0.243888 5 8 0 1.948204 2.220046 0.058123 6 6 0 0.277466 -0.704522 -1.025616 7 1 0 -0.141508 -1.349287 -1.802388 8 6 0 0.277199 0.703963 -1.025973 9 1 0 -0.142312 1.348252 -1.802634 10 6 0 -1.303066 1.356976 0.297661 11 6 0 -1.304131 -1.357629 0.296267 12 1 0 -1.154365 -2.444672 0.190744 13 1 0 -1.153012 2.444045 0.193113 14 6 0 -2.401546 -0.761144 -0.516990 15 1 0 -2.350617 -1.142865 -1.571308 16 1 0 -3.376522 -1.129929 -0.091077 17 6 0 -2.401585 0.761843 -0.515366 18 1 0 -2.352465 1.145615 -1.568961 19 1 0 -3.375986 1.129706 -0.087172 20 6 0 -0.846741 -0.699392 1.435899 21 1 0 -0.349613 -1.255796 2.245081 22 6 0 -0.846202 0.697773 1.436640 23 1 0 -0.348815 1.253135 2.246343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577731 0.8580711 0.6509434 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6211167125 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515043168894E-01 A.U. after 14 cycles Convg = 0.6504D-08 -V/T = 0.9989 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 8 0.000110541 -0.000034338 -0.000043608 2 6 -0.000077455 -0.000077249 0.000008034 3 8 0.000074398 0.000146549 -0.000032397 4 6 -0.000046831 0.000010635 -0.000193823 5 8 0.000109099 -0.000078586 0.000022238 6 6 -0.000087799 0.000131786 0.000083314 7 1 0.000004040 -0.000008212 -0.000028439 8 6 -0.000110633 -0.000054651 0.000058176 9 1 -0.000059900 -0.000035247 0.000047059 10 6 -0.000062428 0.000006505 0.000118457 11 6 0.000186364 -0.000144835 -0.000154938 12 1 -0.000002236 -0.000012603 -0.000013540 13 1 0.000024470 -0.000009644 0.000020021 14 6 0.000026205 -0.000035622 -0.000008606 15 1 -0.000041669 -0.000005406 0.000005421 16 1 -0.000034979 -0.000007829 -0.000001748 17 6 0.000029264 -0.000010188 -0.000026396 18 1 -0.000015032 -0.000018541 0.000024796 19 1 -0.000002887 0.000022404 0.000005350 20 6 -0.000011273 0.000158263 0.000112430 21 1 -0.000038998 -0.000013144 0.000008546 22 6 0.000047204 0.000048072 -0.000005512 23 1 -0.000019465 0.000021883 -0.000004836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193823 RMS 0.000068636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203487 RMS 0.000036504 Search for a saddle point. Step number 21 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 4 6 7 8 9 10 11 12 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07343 0.00112 0.00440 0.00841 0.01263 Eigenvalues --- 0.01430 0.01525 0.01852 0.02145 0.02452 Eigenvalues --- 0.02693 0.03106 0.03381 0.03546 0.03743 Eigenvalues --- 0.04070 0.04200 0.05052 0.05126 0.05329 Eigenvalues --- 0.06250 0.06989 0.07265 0.07403 0.08231 Eigenvalues --- 0.08258 0.08683 0.08743 0.09813 0.10838 Eigenvalues --- 0.11358 0.12972 0.13119 0.14923 0.15109 Eigenvalues --- 0.15761 0.20137 0.22412 0.25001 0.25104 Eigenvalues --- 0.27748 0.30132 0.31049 0.31103 0.31328 Eigenvalues --- 0.31427 0.31779 0.33191 0.33458 0.33526 Eigenvalues --- 0.33694 0.33833 0.34065 0.34270 0.34295 Eigenvalues --- 0.35691 0.37918 0.43173 0.45901 0.55612 Eigenvalues --- 0.60666 0.94891 1.01900 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 D18 1 0.58189 0.56333 -0.15617 -0.13403 0.13369 R17 D20 D73 D57 D67 1 -0.12924 -0.12268 0.11717 -0.11703 -0.11451 RFO step: Lambda0=7.924215322D-08 Lambda=-1.08016815D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072548 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66242 0.00010 0.00000 0.00015 0.00015 2.66257 R2 2.66253 0.00005 0.00000 0.00006 0.00006 2.66259 R3 2.30640 0.00017 0.00000 0.00015 0.00015 2.30655 R4 2.81416 0.00008 0.00000 0.00016 0.00015 2.81431 R5 2.30646 0.00011 0.00000 0.00008 0.00008 2.30654 R6 2.81381 0.00020 0.00000 0.00048 0.00048 2.81428 R7 2.06546 -0.00003 0.00000 -0.00011 -0.00011 2.06535 R8 2.66165 0.00009 0.00000 0.00005 0.00005 2.66170 R9 4.08608 -0.00005 0.00000 0.00021 0.00021 4.08629 R10 2.06517 0.00008 0.00000 0.00018 0.00018 2.06535 R11 4.08621 -0.00008 0.00000 0.00042 0.00042 4.08663 R12 2.08313 0.00001 0.00000 0.00004 0.00004 2.08317 R13 2.81686 -0.00005 0.00000 -0.00015 -0.00015 2.81671 R14 2.63245 0.00007 0.00000 0.00006 0.00006 2.63251 R15 2.08318 -0.00001 0.00000 -0.00003 -0.00003 2.08316 R16 2.81658 0.00007 0.00000 0.00017 0.00017 2.81676 R17 2.63293 -0.00020 0.00000 -0.00050 -0.00050 2.63242 R18 2.12112 0.00000 0.00000 -0.00003 -0.00003 2.12110 R19 2.12792 0.00003 0.00000 0.00011 0.00011 2.12803 R20 2.87803 -0.00002 0.00000 -0.00012 -0.00012 2.87791 R21 2.12101 0.00003 0.00000 0.00009 0.00009 2.12110 R22 2.12805 -0.00001 0.00000 -0.00002 -0.00002 2.12803 R23 2.07998 -0.00003 0.00000 -0.00008 -0.00008 2.07990 R24 2.64026 0.00000 0.00000 0.00015 0.00015 2.64041 R25 2.07993 -0.00002 0.00000 -0.00003 -0.00003 2.07991 A1 1.88440 -0.00001 0.00000 -0.00010 -0.00010 1.88430 A2 2.02845 -0.00001 0.00000 -0.00008 -0.00008 2.02837 A3 1.90265 0.00002 0.00000 0.00011 0.00011 1.90276 A4 2.35205 -0.00001 0.00000 -0.00004 -0.00004 2.35201 A5 2.02853 -0.00004 0.00000 -0.00019 -0.00019 2.02833 A6 1.90268 0.00000 0.00000 0.00006 0.00006 1.90275 A7 2.35195 0.00003 0.00000 0.00012 0.00012 2.35207 A8 2.10309 0.00000 0.00000 0.00013 0.00013 2.10322 A9 1.86743 0.00001 0.00000 0.00002 0.00002 1.86744 A10 1.74679 -0.00002 0.00000 -0.00100 -0.00100 1.74579 A11 2.20143 0.00000 0.00000 0.00028 0.00028 2.20171 A12 1.54670 0.00002 0.00000 0.00013 0.00013 1.54683 A13 1.87765 -0.00001 0.00000 -0.00007 -0.00008 1.87758 A14 1.86757 -0.00003 0.00000 -0.00010 -0.00010 1.86748 A15 2.10299 0.00003 0.00000 0.00039 0.00039 2.10338 A16 1.74570 0.00002 0.00000 -0.00032 -0.00032 1.74539 A17 2.20162 0.00001 0.00000 0.00023 0.00023 2.20184 A18 1.87756 -0.00001 0.00000 -0.00004 -0.00004 1.87753 A19 1.54724 -0.00001 0.00000 -0.00062 -0.00062 1.54662 A20 1.71153 -0.00001 0.00000 -0.00041 -0.00041 1.71112 A21 1.65503 0.00004 0.00000 0.00010 0.00010 1.65513 A22 1.68898 -0.00004 0.00000 -0.00030 -0.00030 1.68867 A23 2.02897 0.00000 0.00000 0.00004 0.00004 2.02901 A24 2.09388 0.00002 0.00000 0.00010 0.00010 2.09399 A25 2.09292 -0.00002 0.00000 0.00009 0.00009 2.09301 A26 1.71121 0.00000 0.00000 0.00005 0.00005 1.71126 A27 1.65501 0.00000 0.00000 0.00022 0.00022 1.65522 A28 1.68829 0.00002 0.00000 0.00035 0.00035 1.68864 A29 2.02911 0.00001 0.00000 -0.00006 -0.00006 2.02905 A30 2.09389 -0.00002 0.00000 -0.00006 -0.00006 2.09383 A31 2.09318 0.00001 0.00000 -0.00013 -0.00013 2.09305 A32 1.92092 0.00002 0.00000 0.00038 0.00038 1.92130 A33 1.87555 0.00000 0.00000 -0.00004 -0.00004 1.87551 A34 1.98192 0.00002 0.00000 0.00008 0.00008 1.98199 A35 1.85791 -0.00001 0.00000 -0.00015 -0.00015 1.85776 A36 1.91886 -0.00002 0.00000 -0.00006 -0.00006 1.91880 A37 1.90401 -0.00001 0.00000 -0.00023 -0.00023 1.90378 A38 1.98211 -0.00003 0.00000 -0.00012 -0.00012 1.98199 A39 1.92115 0.00001 0.00000 0.00018 0.00018 1.92133 A40 1.87534 0.00002 0.00000 0.00011 0.00011 1.87545 A41 1.91869 0.00002 0.00000 0.00018 0.00018 1.91887 A42 1.90402 -0.00001 0.00000 -0.00027 -0.00027 1.90375 A43 1.85783 -0.00001 0.00000 -0.00008 -0.00008 1.85774 A44 2.10688 0.00000 0.00000 0.00022 0.00022 2.10710 A45 2.06348 -0.00001 0.00000 -0.00022 -0.00022 2.06326 A46 2.10011 0.00000 0.00000 0.00007 0.00007 2.10018 A47 2.06310 0.00002 0.00000 0.00016 0.00016 2.06325 A48 2.10706 0.00001 0.00000 0.00008 0.00008 2.10714 A49 2.10034 -0.00003 0.00000 -0.00018 -0.00018 2.10016 D1 3.12493 0.00001 0.00000 -0.00065 -0.00065 3.12428 D2 -0.00889 0.00001 0.00000 -0.00025 -0.00025 -0.00914 D3 -3.12618 0.00002 0.00000 0.00159 0.00159 -3.12459 D4 0.00893 -0.00002 0.00000 0.00005 0.00005 0.00898 D5 2.68602 0.00000 0.00000 0.00125 0.00125 2.68728 D6 0.00542 0.00000 0.00000 0.00036 0.00036 0.00578 D7 -1.94995 0.00001 0.00000 0.00084 0.00084 -1.94912 D8 -0.44575 0.00001 0.00000 0.00176 0.00176 -0.44399 D9 -3.12635 0.00000 0.00000 0.00086 0.00086 -3.12549 D10 1.20146 0.00002 0.00000 0.00134 0.00134 1.20280 D11 -0.00554 0.00002 0.00000 0.00018 0.00018 -0.00536 D12 -2.68666 0.00001 0.00000 -0.00086 -0.00086 -2.68752 D13 1.94935 0.00001 0.00000 -0.00002 -0.00002 1.94933 D14 3.12787 -0.00003 0.00000 -0.00178 -0.00178 3.12609 D15 0.44675 -0.00004 0.00000 -0.00281 -0.00281 0.44393 D16 -1.20043 -0.00004 0.00000 -0.00198 -0.00198 -1.20240 D17 0.00007 -0.00001 0.00000 -0.00032 -0.00032 -0.00025 D18 2.64764 0.00001 0.00000 0.00084 0.00084 2.64849 D19 -1.86261 -0.00001 0.00000 0.00010 0.00010 -1.86251 D20 -2.64704 -0.00001 0.00000 -0.00122 -0.00122 -2.64827 D21 0.00053 0.00000 0.00000 -0.00006 -0.00006 0.00047 D22 1.77346 -0.00002 0.00000 -0.00080 -0.00080 1.77266 D23 1.86394 -0.00003 0.00000 -0.00147 -0.00147 1.86248 D24 -1.77167 -0.00001 0.00000 -0.00031 -0.00031 -1.77197 D25 0.00127 -0.00003 0.00000 -0.00105 -0.00105 0.00022 D26 -1.18069 0.00000 0.00000 0.00026 0.00026 -1.18044 D27 3.05331 -0.00001 0.00000 0.00026 0.00026 3.05357 D28 0.94248 -0.00002 0.00000 0.00029 0.00029 0.94278 D29 0.92684 0.00000 0.00000 0.00034 0.00034 0.92718 D30 -1.12235 -0.00001 0.00000 0.00034 0.00034 -1.12200 D31 3.05002 -0.00002 0.00000 0.00038 0.00038 3.05039 D32 -3.12811 0.00000 0.00000 0.00067 0.00067 -3.12744 D33 1.10589 0.00000 0.00000 0.00068 0.00068 1.10656 D34 -1.00493 -0.00002 0.00000 0.00071 0.00071 -1.00423 D35 1.17931 0.00001 0.00000 0.00099 0.00099 1.18029 D36 -3.05478 0.00002 0.00000 0.00098 0.00098 -3.05379 D37 -0.94410 0.00001 0.00000 0.00105 0.00105 -0.94305 D38 3.12641 -0.00001 0.00000 0.00074 0.00074 3.12715 D39 -1.10767 0.00000 0.00000 0.00073 0.00073 -1.10694 D40 1.00301 -0.00002 0.00000 0.00080 0.00080 1.00380 D41 -0.92815 -0.00001 0.00000 0.00074 0.00074 -0.92741 D42 1.12096 0.00000 0.00000 0.00073 0.00073 1.12169 D43 -3.05155 -0.00002 0.00000 0.00079 0.00079 -3.05076 D44 1.19371 0.00000 0.00000 0.00070 0.00070 1.19441 D45 -0.96593 -0.00001 0.00000 0.00042 0.00042 -0.96551 D46 -2.98213 -0.00002 0.00000 0.00036 0.00036 -2.98176 D47 2.96444 0.00001 0.00000 0.00030 0.00030 2.96474 D48 0.80480 0.00000 0.00000 0.00001 0.00001 0.80481 D49 -1.21140 -0.00001 0.00000 -0.00004 -0.00004 -1.21144 D50 -0.56325 0.00002 0.00000 0.00098 0.00098 -0.56227 D51 -2.72289 0.00001 0.00000 0.00069 0.00069 -2.72220 D52 1.54410 0.00000 0.00000 0.00064 0.00064 1.54473 D53 -1.14963 -0.00002 0.00000 -0.00015 -0.00015 -1.14978 D54 1.82202 -0.00001 0.00000 0.00022 0.00022 1.82224 D55 -2.95408 0.00001 0.00000 0.00050 0.00050 -2.95358 D56 0.01757 0.00002 0.00000 0.00087 0.00087 0.01843 D57 0.58800 0.00001 0.00000 -0.00019 -0.00019 0.58781 D58 -2.72354 0.00002 0.00000 0.00018 0.00018 -2.72336 D59 0.96425 0.00000 0.00000 0.00100 0.00100 0.96524 D60 2.98054 0.00000 0.00000 0.00099 0.00099 2.98153 D61 -1.19529 0.00000 0.00000 0.00072 0.00072 -1.19457 D62 -0.80613 0.00000 0.00000 0.00084 0.00084 -0.80529 D63 1.21016 0.00000 0.00000 0.00083 0.00083 1.21100 D64 -2.96567 0.00000 0.00000 0.00056 0.00056 -2.96510 D65 2.72045 0.00002 0.00000 0.00151 0.00151 2.72195 D66 -1.54645 0.00003 0.00000 0.00150 0.00150 -1.54495 D67 0.56090 0.00002 0.00000 0.00123 0.00123 0.56214 D68 -1.82159 -0.00001 0.00000 -0.00045 -0.00045 -1.82204 D69 1.14996 0.00001 0.00000 -0.00002 -0.00002 1.14994 D70 -0.01795 0.00000 0.00000 -0.00019 -0.00019 -0.01813 D71 2.95361 0.00001 0.00000 0.00024 0.00024 2.95385 D72 2.72435 -0.00002 0.00000 -0.00088 -0.00088 2.72347 D73 -0.58729 0.00000 0.00000 -0.00046 -0.00046 -0.58774 D74 0.00138 0.00000 0.00000 -0.00129 -0.00129 0.00009 D75 2.16236 0.00001 0.00000 -0.00100 -0.00100 2.16136 D76 -2.08975 0.00000 0.00000 -0.00116 -0.00116 -2.09091 D77 -2.15928 -0.00002 0.00000 -0.00180 -0.00180 -2.16109 D78 0.00170 -0.00001 0.00000 -0.00152 -0.00152 0.00018 D79 2.03278 -0.00002 0.00000 -0.00168 -0.00168 2.03110 D80 2.09264 0.00001 0.00000 -0.00145 -0.00145 2.09118 D81 -2.02957 0.00002 0.00000 -0.00117 -0.00117 -2.03074 D82 0.00151 0.00001 0.00000 -0.00133 -0.00133 0.00018 D83 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 D84 -2.97235 -0.00001 0.00000 -0.00039 -0.00039 -2.97274 D85 2.97221 0.00002 0.00000 0.00045 0.00045 2.97266 D86 -0.00011 0.00001 0.00000 0.00005 0.00005 -0.00006 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003453 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-5.004438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.142748 -0.000260 -0.267133 2 6 0 1.463685 1.140057 0.205886 3 8 0 1.940580 2.219548 -0.105672 4 6 0 1.463496 -1.139168 0.209035 5 8 0 1.940065 -2.219569 -0.099847 6 6 0 0.288908 0.705913 1.011703 7 1 0 -0.115804 1.351784 1.795009 8 6 0 0.288927 -0.702596 1.013817 9 1 0 -0.116092 -1.346245 1.798790 10 6 0 -1.316393 -1.357525 -0.278716 11 6 0 -1.316553 1.356969 -0.282316 12 1 0 -1.164772 2.444168 -0.181526 13 1 0 -1.164338 -2.444397 -0.174818 14 6 0 -2.399309 0.762211 0.551758 15 1 0 -2.330207 1.146344 1.604150 16 1 0 -3.381797 1.129730 0.142175 17 6 0 -2.399251 -0.760714 0.553717 18 1 0 -2.330312 -1.142208 1.607081 19 1 0 -3.381646 -1.129328 0.144895 20 6 0 -0.880633 0.696875 -1.428941 21 1 0 -0.398831 1.251660 -2.248382 22 6 0 -0.880552 -0.700367 -1.427115 23 1 0 -0.398726 -1.257210 -2.245147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408970 0.000000 3 O 2.234835 1.220573 0.000000 4 C 1.408982 2.279227 3.406996 0.000000 5 O 2.234815 3.406978 4.439120 1.220570 0.000000 6 C 2.360259 1.489269 2.503526 2.329861 3.538404 7 H 3.343877 2.250539 2.931607 3.348782 4.535597 8 C 2.360246 2.329845 3.538381 1.489255 2.503540 9 H 3.343960 3.348841 4.535609 2.250621 2.931773 10 C 3.715906 3.768500 4.840792 2.830788 3.373371 11 C 3.716055 2.831098 3.374042 3.768395 4.840504 12 H 4.113666 2.959659 3.114390 4.461012 5.603314 13 H 4.113289 4.460914 5.603363 2.959134 3.113436 14 C 4.677844 3.896808 4.625006 4.319023 5.305258 15 H 4.982341 4.043364 4.723863 4.643500 5.698087 16 H 5.653761 4.845913 5.438459 5.350629 6.292741 17 C 4.677803 4.319282 5.305741 3.896517 4.624399 18 H 4.982468 4.643974 5.698723 4.043207 4.723392 19 H 5.653626 5.350800 6.293158 4.845576 5.437750 20 C 3.313100 2.892214 3.468259 3.398376 4.269482 21 H 3.457206 3.082994 3.316754 3.901694 4.704898 22 C 3.313013 3.398427 4.269766 2.892075 3.467780 23 H 3.457103 3.901671 4.705056 3.082989 3.316383 6 7 8 9 10 6 C 0.000000 7 H 1.092937 0.000000 8 C 1.408510 2.234848 0.000000 9 H 2.234923 2.698032 1.092934 0.000000 10 C 2.915467 3.616919 2.162551 2.399350 0.000000 11 C 2.162374 2.399397 2.915362 3.616556 2.714497 12 H 2.560959 2.490046 3.666635 4.403250 3.805956 13 H 3.666634 4.403480 2.560997 2.489957 1.102364 14 C 2.727861 2.666020 3.096089 3.348694 2.521046 15 H 2.721164 2.232087 3.259898 3.339639 3.292775 16 H 3.796021 3.667135 4.194210 4.420369 3.260289 17 C 3.096279 3.349266 2.727888 2.665684 1.490540 18 H 3.260420 3.340563 2.721330 2.231850 2.151888 19 H 4.194333 4.420918 3.796081 3.666915 2.120564 20 C 2.706409 3.377533 3.048518 3.895781 2.394466 21 H 3.376237 4.054521 3.864463 4.817536 3.395490 22 C 3.048457 3.895927 2.706629 3.377576 1.393067 23 H 3.864423 4.817651 3.376584 4.054780 2.172332 11 12 13 14 15 11 C 0.000000 12 H 1.102359 0.000000 13 H 3.805931 4.888570 0.000000 14 C 1.490563 2.211507 3.512179 0.000000 15 H 2.151885 2.496242 4.173416 1.122436 0.000000 16 H 2.120629 2.597639 4.218056 1.126105 1.800969 17 C 2.521065 3.512234 2.211462 1.522926 2.178313 18 H 3.292934 4.173690 2.496068 2.178366 2.288554 19 H 3.260183 4.217932 2.597707 2.169895 2.900626 20 C 1.393018 2.165597 3.394246 2.496761 3.391597 21 H 2.172261 2.506119 4.306566 3.475954 4.310836 22 C 2.394430 3.394167 2.165739 2.891659 3.834111 23 H 3.395445 4.306455 2.506360 3.987865 4.932016 16 17 18 19 20 16 H 0.000000 17 C 2.169918 0.000000 18 H 2.900564 1.122438 0.000000 19 H 2.259060 1.126104 1.800960 0.000000 20 C 2.985229 2.891660 3.834218 3.473765 0.000000 21 H 3.824620 3.987867 4.932121 4.504893 1.100637 22 C 3.473925 2.496755 3.391662 2.985078 1.397243 23 H 4.505053 3.475953 4.310906 3.824456 2.171837 21 22 23 21 H 0.000000 22 C 2.171852 0.000000 23 H 2.508872 1.100639 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154917 0.000335 0.218456 2 6 0 1.467194 -1.139451 -0.243196 3 8 0 1.949988 -2.219286 0.057910 4 6 0 1.466697 1.139776 -0.243342 5 8 0 1.948879 2.219834 0.057935 6 6 0 0.277408 -0.704406 -1.026182 7 1 0 -0.141908 -1.349302 -1.802580 8 6 0 0.277234 0.704104 -1.026444 9 1 0 -0.142560 1.348730 -1.802805 10 6 0 -1.303541 1.357121 0.296941 11 6 0 -1.303337 -1.357376 0.296973 12 1 0 -1.153362 -2.444420 0.191914 13 1 0 -1.153587 2.444149 0.191629 14 6 0 -2.401667 -0.761667 -0.515787 15 1 0 -2.352347 -1.144409 -1.569798 16 1 0 -3.376232 -1.129855 -0.088265 17 6 0 -2.401813 0.761259 -0.515743 18 1 0 -2.352757 1.144145 -1.569716 19 1 0 -3.376377 1.129204 -0.088015 20 6 0 -0.845981 -0.698729 1.436056 21 1 0 -0.348777 -1.254525 2.245551 22 6 0 -0.846087 0.698514 1.436067 23 1 0 -0.349007 1.254347 2.245615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577868 0.8581029 0.6509641 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6215700044 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047751941E-01 A.U. after 12 cycles Convg = 0.4983D-08 -V/T = 0.9989 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 8 -0.000040146 0.000002569 0.000016275 2 6 0.000003331 -0.000002877 0.000010590 3 8 -0.000010301 -0.000009473 -0.000000544 4 6 0.000003759 0.000011902 0.000016666 5 8 -0.000005992 0.000000799 0.000007038 6 6 0.000039707 -0.000046124 0.000003818 7 1 -0.000006936 -0.000002986 -0.000009659 8 6 0.000014551 0.000034473 -0.000043821 9 1 0.000009558 0.000011089 -0.000005150 10 6 -0.000016862 0.000013166 -0.000023722 11 6 -0.000045022 0.000015617 0.000019622 12 1 0.000006689 0.000003980 0.000014037 13 1 0.000007971 0.000001941 -0.000004463 14 6 0.000027910 0.000024695 0.000004460 15 1 -0.000001621 0.000010640 -0.000005339 16 1 -0.000000839 0.000006567 -0.000002209 17 6 0.000012605 -0.000019750 -0.000003289 18 1 -0.000000708 -0.000003995 -0.000006545 19 1 -0.000007143 -0.000008511 -0.000000558 20 6 0.000012234 -0.000004136 -0.000014551 21 1 -0.000002207 -0.000008462 -0.000003612 22 6 0.000000654 -0.000035931 0.000026666 23 1 -0.000001192 0.000004807 0.000004290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046124 RMS 0.000016611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036414 RMS 0.000008569 Search for a saddle point. Step number 22 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 4 6 7 8 9 10 11 12 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07321 0.00068 0.00438 0.00736 0.01211 Eigenvalues --- 0.01437 0.01517 0.01822 0.02145 0.02461 Eigenvalues --- 0.02704 0.03115 0.03362 0.03563 0.03756 Eigenvalues --- 0.04110 0.04188 0.05053 0.05127 0.05319 Eigenvalues --- 0.06198 0.06990 0.07267 0.07414 0.08243 Eigenvalues --- 0.08260 0.08684 0.08775 0.09821 0.10834 Eigenvalues --- 0.11365 0.12971 0.13117 0.14926 0.15046 Eigenvalues --- 0.15763 0.20158 0.22466 0.25002 0.25127 Eigenvalues --- 0.27767 0.30137 0.31053 0.31108 0.31330 Eigenvalues --- 0.31428 0.31785 0.33232 0.33461 0.33527 Eigenvalues --- 0.33695 0.33826 0.34081 0.34271 0.34311 Eigenvalues --- 0.35746 0.38128 0.43173 0.45808 0.55985 Eigenvalues --- 0.61084 0.94895 1.02008 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 D18 1 0.57839 0.56346 -0.15610 -0.13510 0.13178 R17 D20 D57 D73 D67 1 -0.12988 -0.12641 -0.11765 0.11707 -0.11358 RFO step: Lambda0=3.918761725D-09 Lambda=-9.02495187D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066969 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66257 -0.00002 0.00000 -0.00002 -0.00002 2.66255 R2 2.66259 -0.00002 0.00000 -0.00002 -0.00002 2.66257 R3 2.30655 -0.00001 0.00000 0.00001 0.00001 2.30656 R4 2.81431 -0.00003 0.00000 -0.00014 -0.00014 2.81417 R5 2.30654 0.00000 0.00000 0.00002 0.00002 2.30656 R6 2.81428 -0.00004 0.00000 -0.00015 -0.00015 2.81413 R7 2.06535 -0.00001 0.00000 -0.00004 -0.00004 2.06531 R8 2.66170 -0.00004 0.00000 -0.00004 -0.00004 2.66166 R9 4.08629 0.00000 0.00000 -0.00013 -0.00013 4.08617 R10 2.06535 -0.00001 0.00000 -0.00006 -0.00006 2.06529 R11 4.08663 0.00001 0.00000 -0.00032 -0.00032 4.08631 R12 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08315 R13 2.81671 -0.00001 0.00000 -0.00003 -0.00003 2.81668 R14 2.63251 -0.00003 0.00000 -0.00011 -0.00011 2.63240 R15 2.08316 0.00001 0.00000 0.00003 0.00003 2.08318 R16 2.81676 -0.00003 0.00000 -0.00013 -0.00013 2.81662 R17 2.63242 0.00003 0.00000 0.00022 0.00022 2.63265 R18 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R19 2.12803 0.00000 0.00000 0.00003 0.00003 2.12806 R20 2.87791 0.00003 0.00000 0.00021 0.00021 2.87812 R21 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 R22 2.12803 0.00001 0.00000 0.00003 0.00003 2.12806 R23 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R24 2.64041 0.00001 0.00000 0.00000 0.00000 2.64041 R25 2.07991 -0.00001 0.00000 -0.00001 -0.00001 2.07989 A1 1.88430 0.00001 0.00000 0.00011 0.00011 1.88440 A2 2.02837 0.00001 0.00000 0.00009 0.00009 2.02847 A3 1.90276 -0.00001 0.00000 -0.00011 -0.00011 1.90265 A4 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A5 2.02833 0.00001 0.00000 0.00012 0.00012 2.02846 A6 1.90275 -0.00001 0.00000 -0.00010 -0.00010 1.90265 A7 2.35207 0.00000 0.00000 -0.00003 -0.00003 2.35204 A8 2.10322 0.00000 0.00000 0.00010 0.00010 2.10332 A9 1.86744 0.00000 0.00000 0.00006 0.00006 1.86751 A10 1.74579 0.00000 0.00000 -0.00064 -0.00064 1.74515 A11 2.20171 0.00000 0.00000 0.00003 0.00003 2.20174 A12 1.54683 -0.00001 0.00000 0.00015 0.00015 1.54698 A13 1.87758 0.00000 0.00000 0.00005 0.00005 1.87763 A14 1.86748 0.00001 0.00000 0.00004 0.00004 1.86751 A15 2.10338 0.00000 0.00000 -0.00012 -0.00012 2.10326 A16 1.74539 0.00000 0.00000 0.00033 0.00033 1.74572 A17 2.20184 -0.00001 0.00000 -0.00007 -0.00007 2.20177 A18 1.87753 0.00001 0.00000 0.00003 0.00002 1.87755 A19 1.54662 0.00000 0.00000 -0.00003 -0.00003 1.54659 A20 1.71112 0.00000 0.00000 0.00001 0.00001 1.71114 A21 1.65513 0.00000 0.00000 -0.00009 -0.00009 1.65504 A22 1.68867 0.00000 0.00000 -0.00013 -0.00013 1.68854 A23 2.02901 0.00000 0.00000 0.00003 0.00003 2.02904 A24 2.09399 -0.00001 0.00000 -0.00010 -0.00010 2.09389 A25 2.09301 0.00001 0.00000 0.00015 0.00015 2.09316 A26 1.71126 0.00000 0.00000 -0.00012 -0.00012 1.71114 A27 1.65522 0.00000 0.00000 0.00002 0.00002 1.65524 A28 1.68864 -0.00001 0.00000 0.00015 0.00015 1.68879 A29 2.02905 -0.00001 0.00000 -0.00003 -0.00003 2.02903 A30 2.09383 0.00001 0.00000 0.00017 0.00017 2.09400 A31 2.09305 0.00000 0.00000 -0.00017 -0.00017 2.09288 A32 1.92130 0.00000 0.00000 0.00002 0.00002 1.92133 A33 1.87551 0.00000 0.00000 -0.00019 -0.00019 1.87532 A34 1.98199 0.00000 0.00000 -0.00003 -0.00003 1.98196 A35 1.85776 0.00000 0.00000 -0.00004 -0.00004 1.85771 A36 1.91880 0.00001 0.00000 0.00019 0.00019 1.91899 A37 1.90378 0.00000 0.00000 0.00005 0.00005 1.90383 A38 1.98199 0.00000 0.00000 0.00002 0.00002 1.98201 A39 1.92133 0.00000 0.00000 -0.00015 -0.00015 1.92118 A40 1.87545 0.00000 0.00000 0.00009 0.00009 1.87554 A41 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A42 1.90375 0.00001 0.00000 0.00013 0.00013 1.90388 A43 1.85774 0.00000 0.00000 -0.00009 -0.00009 1.85766 A44 2.10710 0.00001 0.00000 0.00010 0.00010 2.10720 A45 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06326 A46 2.10018 -0.00001 0.00000 -0.00008 -0.00008 2.10010 A47 2.06325 0.00000 0.00000 0.00003 0.00003 2.06328 A48 2.10714 0.00000 0.00000 -0.00002 -0.00002 2.10712 A49 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 D1 3.12428 0.00000 0.00000 -0.00046 -0.00046 3.12382 D2 -0.00914 0.00000 0.00000 -0.00058 -0.00058 -0.00972 D3 -3.12459 0.00000 0.00000 0.00073 0.00073 -3.12386 D4 0.00898 0.00001 0.00000 0.00065 0.00065 0.00963 D5 2.68728 0.00000 0.00000 0.00066 0.00066 2.68794 D6 0.00578 0.00000 0.00000 0.00029 0.00029 0.00607 D7 -1.94912 -0.00001 0.00000 0.00048 0.00048 -1.94864 D8 -0.44399 0.00000 0.00000 0.00051 0.00051 -0.44348 D9 -3.12549 0.00000 0.00000 0.00014 0.00014 -3.12535 D10 1.20280 -0.00001 0.00000 0.00032 0.00032 1.20312 D11 -0.00536 -0.00001 0.00000 -0.00046 -0.00046 -0.00583 D12 -2.68752 0.00000 0.00000 -0.00015 -0.00015 -2.68767 D13 1.94933 0.00000 0.00000 -0.00029 -0.00029 1.94903 D14 3.12609 -0.00001 0.00000 -0.00056 -0.00056 3.12553 D15 0.44393 0.00000 0.00000 -0.00025 -0.00025 0.44368 D16 -1.20240 0.00000 0.00000 -0.00039 -0.00039 -1.20280 D17 -0.00025 0.00001 0.00000 0.00010 0.00010 -0.00014 D18 2.64849 0.00000 0.00000 -0.00025 -0.00025 2.64824 D19 -1.86251 0.00000 0.00000 -0.00030 -0.00030 -1.86281 D20 -2.64827 0.00000 0.00000 -0.00032 -0.00032 -2.64859 D21 0.00047 -0.00001 0.00000 -0.00067 -0.00067 -0.00020 D22 1.77266 0.00000 0.00000 -0.00072 -0.00072 1.77194 D23 1.86248 0.00001 0.00000 -0.00057 -0.00057 1.86191 D24 -1.77197 0.00000 0.00000 -0.00092 -0.00092 -1.77289 D25 0.00022 0.00000 0.00000 -0.00097 -0.00097 -0.00076 D26 -1.18044 0.00000 0.00000 0.00057 0.00057 -1.17986 D27 3.05357 0.00001 0.00000 0.00061 0.00061 3.05418 D28 0.94278 0.00001 0.00000 0.00076 0.00076 0.94353 D29 0.92718 0.00000 0.00000 0.00065 0.00065 0.92783 D30 -1.12200 0.00000 0.00000 0.00069 0.00069 -1.12131 D31 3.05039 0.00001 0.00000 0.00083 0.00083 3.05123 D32 -3.12744 0.00000 0.00000 0.00075 0.00075 -3.12669 D33 1.10656 0.00000 0.00000 0.00079 0.00079 1.10736 D34 -1.00423 0.00000 0.00000 0.00094 0.00094 -1.00329 D35 1.18029 -0.00001 0.00000 0.00056 0.00056 1.18086 D36 -3.05379 -0.00001 0.00000 0.00058 0.00058 -3.05321 D37 -0.94305 0.00000 0.00000 0.00069 0.00069 -0.94236 D38 3.12715 0.00000 0.00000 0.00075 0.00075 3.12790 D39 -1.10694 0.00000 0.00000 0.00077 0.00077 -1.10617 D40 1.00380 0.00001 0.00000 0.00088 0.00088 1.00468 D41 -0.92741 0.00000 0.00000 0.00066 0.00066 -0.92675 D42 1.12169 0.00000 0.00000 0.00068 0.00068 1.12237 D43 -3.05076 0.00000 0.00000 0.00079 0.00079 -3.04996 D44 1.19441 -0.00001 0.00000 0.00068 0.00068 1.19509 D45 -0.96551 -0.00001 0.00000 0.00078 0.00078 -0.96473 D46 -2.98176 0.00000 0.00000 0.00092 0.00092 -2.98085 D47 2.96474 0.00000 0.00000 0.00065 0.00065 2.96539 D48 0.80481 0.00000 0.00000 0.00076 0.00076 0.80557 D49 -1.21144 0.00000 0.00000 0.00089 0.00089 -1.21055 D50 -0.56227 0.00000 0.00000 0.00086 0.00086 -0.56142 D51 -2.72220 0.00000 0.00000 0.00096 0.00096 -2.72124 D52 1.54473 0.00000 0.00000 0.00109 0.00109 1.54583 D53 -1.14978 0.00000 0.00000 -0.00005 -0.00005 -1.14983 D54 1.82224 0.00000 0.00000 -0.00001 -0.00001 1.82223 D55 -2.95358 0.00000 0.00000 0.00004 0.00004 -2.95354 D56 0.01843 0.00000 0.00000 0.00008 0.00008 0.01852 D57 0.58781 0.00000 0.00000 -0.00020 -0.00020 0.58761 D58 -2.72336 0.00000 0.00000 -0.00016 -0.00016 -2.72352 D59 0.96524 0.00001 0.00000 0.00096 0.00096 0.96620 D60 2.98153 0.00000 0.00000 0.00081 0.00081 2.98234 D61 -1.19457 0.00000 0.00000 0.00072 0.00072 -1.19385 D62 -0.80529 0.00001 0.00000 0.00109 0.00109 -0.80420 D63 1.21100 0.00000 0.00000 0.00094 0.00094 1.21194 D64 -2.96510 0.00000 0.00000 0.00085 0.00085 -2.96425 D65 2.72195 0.00000 0.00000 0.00111 0.00111 2.72307 D66 -1.54495 -0.00001 0.00000 0.00097 0.00097 -1.54398 D67 0.56214 -0.00001 0.00000 0.00088 0.00088 0.56301 D68 -1.82204 0.00000 0.00000 -0.00024 -0.00024 -1.82227 D69 1.14994 0.00000 0.00000 -0.00016 -0.00016 1.14978 D70 -0.01813 0.00000 0.00000 -0.00024 -0.00024 -0.01837 D71 2.95385 -0.00001 0.00000 -0.00016 -0.00016 2.95368 D72 2.72347 0.00000 0.00000 -0.00031 -0.00031 2.72315 D73 -0.58774 0.00000 0.00000 -0.00023 -0.00023 -0.58798 D74 0.00009 0.00000 0.00000 -0.00116 -0.00116 -0.00107 D75 2.16136 0.00000 0.00000 -0.00134 -0.00134 2.16001 D76 -2.09091 0.00000 0.00000 -0.00137 -0.00137 -2.09228 D77 -2.16109 0.00000 0.00000 -0.00131 -0.00131 -2.16239 D78 0.00018 0.00000 0.00000 -0.00149 -0.00149 -0.00131 D79 2.03110 0.00000 0.00000 -0.00152 -0.00152 2.02958 D80 2.09118 0.00000 0.00000 -0.00139 -0.00139 2.08980 D81 -2.03074 0.00000 0.00000 -0.00157 -0.00157 -2.03231 D82 0.00018 0.00000 0.00000 -0.00160 -0.00160 -0.00142 D83 -0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00012 D84 -2.97274 0.00000 0.00000 -0.00014 -0.00014 -2.97288 D85 2.97266 0.00000 0.00000 -0.00001 -0.00001 2.97265 D86 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002627 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-4.315446D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.142137 0.000360 -0.267609 2 6 0 1.463196 1.140319 0.206420 3 8 0 1.939874 2.220100 -0.104494 4 6 0 1.463538 -1.138978 0.208426 5 8 0 1.940527 -2.219153 -0.100631 6 6 0 0.288700 0.705437 1.012108 7 1 0 -0.116339 1.350816 1.795624 8 6 0 0.288994 -0.703049 1.013446 9 1 0 -0.115606 -1.347128 1.798239 10 6 0 -1.316635 -1.357578 -0.278626 11 6 0 -1.316128 1.356972 -0.282345 12 1 0 -1.163958 2.444116 -0.181401 13 1 0 -1.164824 -2.444479 -0.174750 14 6 0 -2.399281 0.762600 0.551362 15 1 0 -2.331007 1.147472 1.603529 16 1 0 -3.381469 1.129862 0.140785 17 6 0 -2.399066 -0.760432 0.554097 18 1 0 -2.329301 -1.141382 1.607604 19 1 0 -3.381711 -1.129495 0.146242 20 6 0 -0.880317 0.696591 -1.428990 21 1 0 -0.398355 1.251073 -2.248538 22 6 0 -0.880673 -0.700653 -1.427039 23 1 0 -0.399101 -1.257719 -2.245059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408961 0.000000 3 O 2.234896 1.220580 0.000000 4 C 1.408970 2.279298 3.407083 0.000000 5 O 2.234898 3.407078 4.439254 1.220579 0.000000 6 C 2.360093 1.489193 2.503472 2.329810 3.538354 7 H 3.343856 2.250513 2.931571 3.348773 4.535544 8 C 2.360090 2.329817 3.538360 1.489176 2.503458 9 H 3.343778 3.348715 4.535471 2.250450 2.931522 10 C 3.715808 3.768583 4.840965 2.830966 3.373885 11 C 3.714863 2.830277 3.373153 3.767912 4.840195 12 H 4.112133 2.958417 3.112856 4.460298 5.602716 13 H 4.113619 4.461228 5.603783 2.959636 3.114398 14 C 4.677200 3.896201 4.624145 4.319140 5.305646 15 H 4.982573 4.043258 4.723165 4.644645 5.699502 16 H 5.652680 4.845121 5.437414 5.350355 6.292680 17 C 4.677236 4.318657 5.305064 3.896472 4.624781 18 H 4.981341 4.642468 5.697077 4.042688 4.723462 19 H 5.653383 5.350588 6.293005 4.845657 5.438246 20 C 3.311914 2.891974 3.468263 3.397661 4.268871 21 H 3.455787 3.082930 3.317115 3.900725 4.703865 22 C 3.312565 3.398689 4.270293 2.891747 3.467618 23 H 3.457017 3.902369 4.706170 3.082711 3.316140 6 7 8 9 10 6 C 0.000000 7 H 1.092917 0.000000 8 C 1.408488 2.234829 0.000000 9 H 2.234835 2.697945 1.092904 0.000000 10 C 2.915326 3.616438 2.162383 2.399156 0.000000 11 C 2.162308 2.399476 2.915334 3.616937 2.714552 12 H 2.560797 2.490269 3.666521 4.403583 3.806000 13 H 3.666516 4.402949 2.560854 2.489523 1.102357 14 C 2.727782 2.665711 3.096525 3.349750 2.521141 15 H 2.721771 2.232264 3.261446 3.341996 3.293437 16 H 3.795982 3.667205 4.194448 4.421368 3.259877 17 C 3.095583 3.348074 2.727629 2.665763 1.490525 18 H 3.258724 3.338203 2.720409 2.231394 2.151765 19 H 4.193878 4.419848 3.795783 3.666593 2.120630 20 C 2.706592 3.377841 3.048241 3.895713 2.394435 21 H 3.376622 4.055210 3.864140 4.817364 3.395416 22 C 3.048600 3.895933 2.706306 3.377230 1.393007 23 H 3.864736 4.817834 3.376238 4.054210 2.172257 11 12 13 14 15 11 C 0.000000 12 H 1.102374 0.000000 13 H 3.805982 4.888600 0.000000 14 C 1.490492 2.211439 3.512332 0.000000 15 H 2.151834 2.495849 4.174251 1.122428 0.000000 16 H 2.120437 2.597773 4.217700 1.126121 1.800945 17 C 2.521069 3.512204 2.211467 1.523034 2.178540 18 H 3.292445 4.173051 2.496168 2.178460 2.288858 19 H 3.260803 4.218586 2.597461 2.170095 2.900386 20 C 1.393136 2.165820 3.394169 2.496678 3.391749 21 H 2.172427 2.506503 4.306411 3.475881 4.310951 22 C 2.394528 3.394324 2.165618 2.891600 3.834498 23 H 3.395554 4.306654 2.506175 3.987778 4.932426 16 17 18 19 20 16 H 0.000000 17 C 2.170059 0.000000 18 H 2.901235 1.122437 0.000000 19 H 2.259363 1.126119 1.800913 0.000000 20 C 2.984573 2.891738 3.833875 3.474609 0.000000 21 H 3.823941 3.987952 4.931756 4.505827 1.100635 22 C 3.473159 2.496796 3.391434 2.985683 1.397245 23 H 4.504143 3.475978 4.310709 3.825012 2.171834 21 22 23 21 H 0.000000 22 C 2.171802 0.000000 23 H 2.508794 1.100632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154385 -0.000104 0.218881 2 6 0 1.466749 -1.139725 -0.243279 3 8 0 1.949317 -2.219722 0.057631 4 6 0 1.466811 1.139573 -0.243262 5 8 0 1.949428 2.219532 0.057711 6 6 0 0.277227 -0.704271 -1.026296 7 1 0 -0.142441 -1.349003 -1.802612 8 6 0 0.277346 0.704216 -1.026385 9 1 0 -0.142043 1.348942 -1.802838 10 6 0 -1.303709 1.357399 0.296307 11 6 0 -1.302844 -1.357152 0.297598 12 1 0 -1.152490 -2.444188 0.192836 13 1 0 -1.153999 2.444411 0.190556 14 6 0 -2.401585 -0.762173 -0.515012 15 1 0 -2.353116 -1.146102 -1.568621 16 1 0 -3.375819 -1.129920 -0.086319 17 6 0 -2.401582 0.760861 -0.516394 18 1 0 -2.351730 1.142755 -1.570689 19 1 0 -3.376403 1.129440 -0.089759 20 6 0 -0.845566 -0.697737 1.436412 21 1 0 -0.348181 -1.252888 2.246235 22 6 0 -0.846107 0.699508 1.435713 23 1 0 -0.349258 1.255906 2.245004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577314 0.8582425 0.6510325 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6313229717 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047272828E-01 A.U. after 11 cycles Convg = 0.5828D-08 -V/T = 0.9989 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 8 0.000048323 -0.000004605 -0.000010370 2 6 0.000015284 0.000001600 -0.000010477 3 8 -0.000005964 -0.000028255 -0.000002444 4 6 0.000030779 -0.000003846 -0.000015447 5 8 -0.000005614 0.000030122 -0.000003198 6 6 -0.000021668 0.000012029 -0.000006189 7 1 -0.000006155 -0.000000097 0.000006916 8 6 -0.000030987 -0.000004146 0.000013326 9 1 -0.000003228 -0.000005251 0.000022304 10 6 -0.000014821 -0.000011189 0.000041194 11 6 0.000037356 -0.000033280 -0.000071037 12 1 0.000010261 -0.000008305 -0.000009153 13 1 -0.000001184 -0.000009381 0.000002165 14 6 -0.000022244 -0.000051716 0.000000615 15 1 0.000000104 -0.000014224 0.000000162 16 1 -0.000008113 -0.000011341 0.000007318 17 6 -0.000010352 0.000037234 0.000016425 18 1 -0.000008304 0.000004759 0.000002496 19 1 0.000005822 0.000015350 -0.000003924 20 6 -0.000016636 0.000034481 0.000050977 21 1 -0.000002571 0.000001833 0.000007918 22 6 0.000007036 0.000043841 -0.000035195 23 1 0.000002876 0.000004386 -0.000004382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071037 RMS 0.000021309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079428 RMS 0.000013277 Search for a saddle point. Step number 23 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 4 6 7 8 9 10 11 12 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07243 0.00008 0.00419 0.00802 0.01111 Eigenvalues --- 0.01312 0.01521 0.01809 0.02146 0.02466 Eigenvalues --- 0.02671 0.03106 0.03323 0.03560 0.03759 Eigenvalues --- 0.04111 0.04183 0.05038 0.05128 0.05328 Eigenvalues --- 0.06167 0.06995 0.07264 0.07420 0.08243 Eigenvalues --- 0.08258 0.08684 0.08811 0.09810 0.10834 Eigenvalues --- 0.11341 0.12964 0.13116 0.14939 0.15031 Eigenvalues --- 0.15763 0.20166 0.22598 0.25004 0.25153 Eigenvalues --- 0.27807 0.30138 0.31054 0.31114 0.31331 Eigenvalues --- 0.31435 0.31789 0.33258 0.33463 0.33525 Eigenvalues --- 0.33695 0.33826 0.34074 0.34271 0.34309 Eigenvalues --- 0.35770 0.38274 0.43174 0.45826 0.56243 Eigenvalues --- 0.61543 0.94898 1.02119 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 -0.57469 -0.56877 0.15322 0.13325 0.13160 D18 D20 D73 D57 D50 1 -0.12950 0.12727 -0.11873 0.11747 -0.11414 RFO step: Lambda0=1.230774718D-10 Lambda=-2.03692347D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00316416 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66255 0.00000 0.00000 -0.00006 -0.00006 2.66249 R2 2.66257 0.00000 0.00000 0.00000 0.00000 2.66257 R3 2.30656 -0.00003 0.00000 0.00002 0.00002 2.30658 R4 2.81417 0.00003 0.00000 -0.00009 -0.00009 2.81407 R5 2.30656 -0.00003 0.00000 0.00004 0.00004 2.30660 R6 2.81413 0.00005 0.00000 -0.00032 -0.00032 2.81381 R7 2.06531 0.00001 0.00000 0.00003 0.00003 2.06535 R8 2.66166 -0.00001 0.00000 -0.00003 -0.00003 2.66163 R9 4.08617 0.00000 0.00000 -0.00014 -0.00014 4.08603 R10 2.06529 0.00002 0.00000 -0.00011 -0.00011 2.06518 R11 4.08631 0.00001 0.00000 0.00068 0.00068 4.08699 R12 2.08315 0.00001 0.00000 -0.00006 -0.00006 2.08309 R13 2.81668 0.00001 0.00000 -0.00008 -0.00008 2.81660 R14 2.63240 0.00005 0.00000 -0.00021 -0.00021 2.63219 R15 2.08318 -0.00001 0.00000 0.00003 0.00003 2.08321 R16 2.81662 0.00004 0.00000 -0.00021 -0.00021 2.81641 R17 2.63265 -0.00008 0.00000 0.00029 0.00029 2.63293 R18 2.12108 0.00000 0.00000 0.00008 0.00008 2.12116 R19 2.12806 0.00000 0.00000 -0.00008 -0.00008 2.12798 R20 2.87812 -0.00006 0.00000 0.00034 0.00034 2.87846 R21 2.12110 0.00000 0.00000 -0.00008 -0.00008 2.12102 R22 2.12806 -0.00001 0.00000 0.00011 0.00011 2.12816 R23 2.07990 -0.00001 0.00000 0.00004 0.00004 2.07994 R24 2.64041 -0.00002 0.00000 -0.00002 -0.00002 2.64039 R25 2.07989 0.00000 0.00000 -0.00005 -0.00005 2.07984 A1 1.88440 -0.00003 0.00000 0.00016 0.00016 1.88457 A2 2.02847 -0.00002 0.00000 0.00010 0.00010 2.02857 A3 1.90265 0.00002 0.00000 -0.00009 -0.00010 1.90255 A4 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A5 2.02846 -0.00002 0.00000 0.00011 0.00011 2.02857 A6 1.90265 0.00002 0.00000 -0.00019 -0.00019 1.90247 A7 2.35204 0.00000 0.00000 0.00008 0.00008 2.35212 A8 2.10332 0.00001 0.00000 -0.00036 -0.00036 2.10296 A9 1.86751 -0.00001 0.00000 -0.00008 -0.00008 1.86743 A10 1.74515 0.00001 0.00000 0.00230 0.00231 1.74746 A11 2.20174 0.00000 0.00000 -0.00014 -0.00014 2.20160 A12 1.54698 0.00000 0.00000 -0.00069 -0.00068 1.54630 A13 1.87763 0.00000 0.00000 -0.00026 -0.00026 1.87736 A14 1.86751 -0.00001 0.00000 0.00021 0.00021 1.86772 A15 2.10326 0.00001 0.00000 0.00049 0.00049 2.10374 A16 1.74572 0.00002 0.00000 -0.00168 -0.00168 1.74404 A17 2.20177 0.00001 0.00000 -0.00013 -0.00013 2.20164 A18 1.87755 -0.00001 0.00000 0.00028 0.00028 1.87783 A19 1.54659 0.00000 0.00000 0.00015 0.00015 1.54675 A20 1.71114 0.00000 0.00000 -0.00077 -0.00077 1.71037 A21 1.65504 0.00001 0.00000 0.00023 0.00023 1.65526 A22 1.68854 -0.00001 0.00000 0.00074 0.00074 1.68928 A23 2.02904 0.00000 0.00000 0.00042 0.00042 2.02946 A24 2.09389 0.00001 0.00000 0.00012 0.00012 2.09401 A25 2.09316 -0.00001 0.00000 -0.00062 -0.00062 2.09253 A26 1.71114 0.00000 0.00000 -0.00008 -0.00007 1.71107 A27 1.65524 0.00000 0.00000 -0.00008 -0.00009 1.65515 A28 1.68879 0.00001 0.00000 -0.00079 -0.00079 1.68800 A29 2.02903 0.00001 0.00000 -0.00008 -0.00008 2.02895 A30 2.09400 -0.00002 0.00000 0.00000 0.00000 2.09400 A31 2.09288 0.00001 0.00000 0.00046 0.00046 2.09334 A32 1.92133 0.00001 0.00000 -0.00033 -0.00033 1.92100 A33 1.87532 0.00000 0.00000 0.00016 0.00017 1.87548 A34 1.98196 0.00001 0.00000 0.00002 0.00001 1.98197 A35 1.85771 0.00000 0.00000 -0.00005 -0.00005 1.85766 A36 1.91899 -0.00001 0.00000 0.00012 0.00012 1.91911 A37 1.90383 -0.00001 0.00000 0.00008 0.00008 1.90391 A38 1.98201 -0.00001 0.00000 -0.00001 -0.00002 1.98200 A39 1.92118 0.00001 0.00000 0.00022 0.00022 1.92140 A40 1.87554 0.00001 0.00000 -0.00042 -0.00042 1.87512 A41 1.91887 0.00000 0.00000 0.00020 0.00020 1.91907 A42 1.90388 -0.00001 0.00000 -0.00002 -0.00002 1.90386 A43 1.85766 0.00000 0.00000 0.00002 0.00002 1.85768 A44 2.10720 -0.00001 0.00000 -0.00029 -0.00029 2.10691 A45 2.06326 0.00001 0.00000 0.00023 0.00023 2.06349 A46 2.10010 0.00000 0.00000 0.00010 0.00010 2.10020 A47 2.06328 -0.00001 0.00000 -0.00014 -0.00014 2.06314 A48 2.10712 0.00001 0.00000 -0.00007 -0.00007 2.10704 A49 2.10016 0.00000 0.00000 0.00029 0.00029 2.10045 D1 3.12382 0.00000 0.00000 0.00211 0.00211 3.12593 D2 -0.00972 0.00000 0.00000 0.00155 0.00155 -0.00817 D3 -3.12386 -0.00001 0.00000 -0.00195 -0.00195 -3.12581 D4 0.00963 -0.00001 0.00000 -0.00116 -0.00116 0.00847 D5 2.68794 -0.00001 0.00000 -0.00248 -0.00248 2.68546 D6 0.00607 0.00000 0.00000 -0.00136 -0.00136 0.00471 D7 -1.94864 -0.00001 0.00000 -0.00198 -0.00197 -1.95061 D8 -0.44348 0.00000 0.00000 -0.00319 -0.00319 -0.44667 D9 -3.12535 0.00000 0.00000 -0.00207 -0.00207 -3.12742 D10 1.20312 0.00000 0.00000 -0.00269 -0.00268 1.20044 D11 -0.00583 0.00000 0.00000 0.00031 0.00031 -0.00551 D12 -2.68767 0.00001 0.00000 -0.00072 -0.00072 -2.68839 D13 1.94903 0.00000 0.00000 0.00001 0.00001 1.94904 D14 3.12553 0.00000 0.00000 0.00130 0.00130 3.12683 D15 0.44368 0.00001 0.00000 0.00027 0.00027 0.44395 D16 -1.20280 -0.00001 0.00000 0.00100 0.00100 -1.20180 D17 -0.00014 0.00000 0.00000 0.00062 0.00062 0.00047 D18 2.64824 -0.00001 0.00000 0.00194 0.00194 2.65018 D19 -1.86281 -0.00001 0.00000 0.00231 0.00231 -1.86050 D20 -2.64859 0.00000 0.00000 0.00190 0.00190 -2.64669 D21 -0.00020 0.00000 0.00000 0.00322 0.00322 0.00302 D22 1.77194 -0.00001 0.00000 0.00359 0.00359 1.77552 D23 1.86191 0.00001 0.00000 0.00308 0.00308 1.86498 D24 -1.77289 0.00000 0.00000 0.00440 0.00440 -1.76849 D25 -0.00076 -0.00001 0.00000 0.00477 0.00477 0.00401 D26 -1.17986 0.00000 0.00000 -0.00301 -0.00301 -1.18287 D27 3.05418 -0.00001 0.00000 -0.00290 -0.00290 3.05128 D28 0.94353 -0.00002 0.00000 -0.00322 -0.00322 0.94032 D29 0.92783 0.00001 0.00000 -0.00333 -0.00333 0.92450 D30 -1.12131 0.00000 0.00000 -0.00322 -0.00322 -1.12453 D31 3.05123 -0.00001 0.00000 -0.00353 -0.00353 3.04769 D32 -3.12669 0.00000 0.00000 -0.00379 -0.00379 -3.13048 D33 1.10736 0.00000 0.00000 -0.00368 -0.00368 1.10368 D34 -1.00329 -0.00001 0.00000 -0.00400 -0.00400 -1.00729 D35 1.18086 0.00001 0.00000 -0.00359 -0.00359 1.17727 D36 -3.05321 0.00001 0.00000 -0.00324 -0.00324 -3.05645 D37 -0.94236 0.00000 0.00000 -0.00371 -0.00371 -0.94607 D38 3.12790 0.00000 0.00000 -0.00396 -0.00396 3.12394 D39 -1.10617 0.00000 0.00000 -0.00362 -0.00362 -1.10979 D40 1.00468 -0.00001 0.00000 -0.00408 -0.00408 1.00060 D41 -0.92675 0.00000 0.00000 -0.00398 -0.00398 -0.93073 D42 1.12237 0.00000 0.00000 -0.00364 -0.00364 1.11873 D43 -3.04996 -0.00001 0.00000 -0.00411 -0.00411 -3.05407 D44 1.19509 0.00000 0.00000 -0.00355 -0.00355 1.19154 D45 -0.96473 0.00000 0.00000 -0.00397 -0.00397 -0.96870 D46 -2.98085 -0.00001 0.00000 -0.00388 -0.00388 -2.98473 D47 2.96539 0.00001 0.00000 -0.00423 -0.00423 2.96117 D48 0.80557 0.00000 0.00000 -0.00465 -0.00465 0.80092 D49 -1.21055 0.00000 0.00000 -0.00455 -0.00455 -1.21510 D50 -0.56142 0.00001 0.00000 -0.00443 -0.00443 -0.56584 D51 -2.72124 0.00000 0.00000 -0.00485 -0.00485 -2.72609 D52 1.54583 0.00000 0.00000 -0.00475 -0.00475 1.54107 D53 -1.14983 0.00000 0.00000 0.00040 0.00041 -1.14942 D54 1.82223 -0.00001 0.00000 0.00095 0.00095 1.82318 D55 -2.95354 0.00000 0.00000 0.00083 0.00083 -2.95271 D56 0.01852 0.00000 0.00000 0.00137 0.00137 0.01989 D57 0.58761 0.00000 0.00000 0.00098 0.00098 0.58859 D58 -2.72352 0.00000 0.00000 0.00152 0.00152 -2.72200 D59 0.96620 -0.00001 0.00000 -0.00354 -0.00354 0.96267 D60 2.98234 0.00000 0.00000 -0.00368 -0.00368 2.97866 D61 -1.19385 0.00000 0.00000 -0.00345 -0.00345 -1.19730 D62 -0.80420 0.00000 0.00000 -0.00339 -0.00339 -0.80759 D63 1.21194 0.00001 0.00000 -0.00354 -0.00354 1.20841 D64 -2.96425 0.00000 0.00000 -0.00331 -0.00331 -2.96756 D65 2.72307 0.00000 0.00000 -0.00442 -0.00442 2.71865 D66 -1.54398 0.00001 0.00000 -0.00456 -0.00456 -1.54854 D67 0.56301 0.00001 0.00000 -0.00433 -0.00433 0.55868 D68 -1.82227 0.00000 0.00000 0.00007 0.00007 -1.82220 D69 1.14978 0.00000 0.00000 0.00037 0.00037 1.15016 D70 -0.01837 0.00000 0.00000 -0.00051 -0.00051 -0.01888 D71 2.95368 0.00000 0.00000 -0.00020 -0.00020 2.95348 D72 2.72315 0.00000 0.00000 0.00054 0.00055 2.72370 D73 -0.58798 0.00000 0.00000 0.00085 0.00085 -0.58713 D74 -0.00107 0.00000 0.00000 0.00563 0.00563 0.00456 D75 2.16001 0.00001 0.00000 0.00606 0.00606 2.16608 D76 -2.09228 0.00000 0.00000 0.00619 0.00619 -2.08609 D77 -2.16239 0.00000 0.00000 0.00596 0.00596 -2.15643 D78 -0.00131 0.00000 0.00000 0.00639 0.00639 0.00508 D79 2.02958 0.00000 0.00000 0.00652 0.00652 2.03610 D80 2.08980 0.00001 0.00000 0.00591 0.00591 2.09571 D81 -2.03231 0.00001 0.00000 0.00634 0.00634 -2.02597 D82 -0.00142 0.00001 0.00000 0.00647 0.00647 0.00505 D83 -0.00012 0.00000 0.00000 0.00074 0.00074 0.00062 D84 -2.97288 0.00000 0.00000 0.00023 0.00023 -2.97265 D85 2.97265 0.00000 0.00000 0.00100 0.00100 2.97365 D86 -0.00011 0.00000 0.00000 0.00050 0.00050 0.00039 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.012455 0.001800 NO RMS Displacement 0.003164 0.001200 NO Predicted change in Energy=-1.013043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.143120 -0.002650 -0.266078 2 6 0 1.464560 1.139219 0.203785 3 8 0 1.941438 2.217776 -0.111085 4 6 0 1.462762 -1.140174 0.211781 5 8 0 1.938036 -2.221662 -0.095416 6 6 0 0.289625 0.707530 1.010458 7 1 0 -0.113754 1.354992 1.793136 8 6 0 0.288411 -0.700935 1.014964 9 1 0 -0.118403 -1.342664 1.800458 10 6 0 -1.315077 -1.357345 -0.279411 11 6 0 -1.317785 1.357324 -0.281542 12 1 0 -1.166932 2.444641 -0.180309 13 1 0 -1.161079 -2.443895 -0.175407 14 6 0 -2.398836 0.761245 0.553476 15 1 0 -2.327028 1.143259 1.606496 16 1 0 -3.382014 1.130290 0.147006 17 6 0 -2.399484 -0.761968 0.551924 18 1 0 -2.333357 -1.146117 1.604458 19 1 0 -3.381011 -1.129320 0.139700 20 6 0 -0.881527 0.697779 -1.428684 21 1 0 -0.401012 1.253473 -2.248291 22 6 0 -0.879790 -0.699453 -1.427392 23 1 0 -0.397668 -1.255675 -2.245627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408929 0.000000 3 O 2.234948 1.220591 0.000000 4 C 1.408970 2.279408 3.407228 0.000000 5 O 2.234994 3.407231 4.439467 1.220602 0.000000 6 C 2.359946 1.489143 2.503435 2.329839 3.538415 7 H 3.343208 2.250260 2.931598 3.348424 4.535298 8 C 2.359792 2.329701 3.538271 1.489005 2.503361 9 H 3.343754 3.348862 4.535821 2.250551 2.931879 10 C 3.714095 3.767319 4.838876 2.829279 3.371000 11 C 3.718553 2.832764 3.375199 3.769921 4.841916 12 H 4.117407 2.962500 3.117407 4.463174 5.605570 13 H 4.109212 4.458303 5.600082 2.955358 3.108102 14 C 4.678095 3.897560 4.626133 4.317881 5.303514 15 H 4.980147 4.042740 4.724878 4.639160 5.692975 16 H 5.655201 4.846914 5.439520 5.350799 6.292637 17 C 4.677707 4.320480 5.306794 3.895598 4.622103 18 H 4.984503 4.648529 5.703748 4.043526 4.721352 19 H 5.652439 5.350694 6.292409 4.844321 5.435140 20 C 3.315229 2.892049 3.466352 3.400719 4.272081 21 H 3.461159 3.083195 3.314303 3.905785 4.709839 22 C 3.312427 3.396679 4.266406 2.892866 3.468635 23 H 3.456051 3.899107 4.700272 3.084379 3.318441 6 7 8 9 10 6 C 0.000000 7 H 1.092935 0.000000 8 C 1.408473 2.234754 0.000000 9 H 2.234699 2.697670 1.092846 0.000000 10 C 2.915912 3.618757 2.162743 2.399604 0.000000 11 C 2.162236 2.398746 2.915000 3.614301 2.714672 12 H 2.560672 2.488173 3.666245 4.400741 3.806161 13 H 3.666374 4.404950 2.560451 2.490767 1.102326 14 C 2.727553 2.666626 3.093904 3.343915 2.521242 15 H 2.718822 2.231198 3.254456 3.330984 3.291461 16 H 3.795420 3.666300 4.192702 4.415943 3.262267 17 C 3.098546 3.353608 2.728170 2.664465 1.490481 18 H 3.266325 3.349296 2.723850 2.232278 2.151854 19 H 4.195927 4.425000 3.796611 3.667184 2.120314 20 C 2.705755 3.376615 3.049028 3.895268 2.394228 21 H 3.375571 4.052895 3.865728 4.817900 3.395345 22 C 3.047991 3.896069 2.707361 3.378231 1.392895 23 H 3.863760 4.817447 3.377854 4.056644 2.172091 11 12 13 14 15 11 C 0.000000 12 H 1.102389 0.000000 13 H 3.805928 4.888541 0.000000 14 C 1.490381 2.211300 3.512298 0.000000 15 H 2.151530 2.496415 4.171605 1.122472 0.000000 16 H 2.120434 2.596390 4.220343 1.126077 1.800910 17 C 2.521139 3.512505 2.211682 1.523214 2.178821 18 H 3.294784 4.176060 2.495272 2.178734 2.289386 19 H 3.258488 4.216366 2.599134 2.170280 2.902927 20 C 1.393289 2.165969 3.393960 2.497040 3.391200 21 H 2.172408 2.506404 4.306399 3.476131 4.310576 22 C 2.394816 3.394553 2.165564 2.892227 3.833349 23 H 3.395882 4.306930 2.506088 3.988436 4.931143 16 17 18 19 20 16 H 0.000000 17 C 2.170245 0.000000 18 H 2.899289 1.122395 0.000000 19 H 2.259622 1.126175 1.800937 0.000000 20 C 2.987021 2.890997 3.835063 3.470668 0.000000 21 H 3.826093 3.987117 4.933119 4.501177 1.100657 22 C 3.476753 2.496212 3.391826 2.982729 1.397233 23 H 4.508197 3.475243 4.310690 3.821791 2.171980 21 22 23 21 H 0.000000 22 C 2.171870 0.000000 23 H 2.509152 1.100606 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.155285 0.001050 0.217597 2 6 0 1.467688 -1.139155 -0.243081 3 8 0 1.950058 -2.218823 0.059369 4 6 0 1.466433 1.140253 -0.243810 5 8 0 1.947711 2.220643 0.057851 6 6 0 0.277967 -0.704617 -1.026210 7 1 0 -0.140212 -1.349490 -1.803237 8 6 0 0.277096 0.703855 -1.026224 9 1 0 -0.144178 1.348176 -1.801912 10 6 0 -1.301642 1.356540 0.300065 11 6 0 -1.305135 -1.358121 0.293633 12 1 0 -1.156537 -2.445147 0.186141 13 1 0 -1.149291 2.443377 0.196638 14 6 0 -2.401470 -0.759128 -0.519073 15 1 0 -2.349533 -1.137811 -1.574462 16 1 0 -3.376966 -1.129222 -0.095414 17 6 0 -2.401626 0.764073 -0.512678 18 1 0 -2.355127 1.151549 -1.565042 19 1 0 -3.375140 1.130353 -0.080960 20 6 0 -0.847246 -0.702331 1.434480 21 1 0 -0.351618 -1.260744 2.243167 22 6 0 -0.845109 0.694897 1.437589 23 1 0 -0.347562 1.248399 2.248402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576709 0.8581957 0.6509777 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6234804698 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515038904064E-01 A.U. after 12 cycles Convg = 0.6325D-08 -V/T = 0.9989 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 8 0.000122931 0.000000320 -0.000096748 2 6 0.000027322 0.000039201 -0.000084252 3 8 0.000015318 -0.000069714 0.000033488 4 6 0.000040651 -0.000027284 -0.000076650 5 8 0.000012542 0.000078495 0.000033591 6 6 -0.000065596 -0.000004767 0.000130295 7 1 -0.000025580 0.000007243 0.000008344 8 6 -0.000112576 0.000013610 0.000023332 9 1 0.000001994 -0.000030136 0.000043837 10 6 -0.000057112 -0.000048612 0.000133357 11 6 0.000210946 -0.000137144 -0.000260054 12 1 0.000001750 -0.000019201 -0.000032503 13 1 -0.000027654 -0.000032216 0.000001552 14 6 -0.000043005 -0.000175808 0.000040728 15 1 -0.000023022 -0.000042645 -0.000004571 16 1 -0.000027087 -0.000030562 -0.000001273 17 6 -0.000050391 0.000126311 0.000036543 18 1 0.000004001 0.000032493 0.000013818 19 1 0.000013458 0.000035006 0.000020317 20 6 -0.000088069 0.000178370 0.000135820 21 1 0.000003048 -0.000015562 0.000019605 22 6 0.000027627 0.000097477 -0.000100437 23 1 0.000038502 0.000025126 -0.000018137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260054 RMS 0.000075613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000248449 RMS 0.000041107 Search for a saddle point. Step number 24 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 4 6 7 8 9 10 11 12 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07199 0.00109 0.00427 0.00823 0.01066 Eigenvalues --- 0.01305 0.01481 0.01804 0.02146 0.02465 Eigenvalues --- 0.02623 0.03101 0.03308 0.03542 0.03762 Eigenvalues --- 0.04118 0.04186 0.04979 0.05125 0.05320 Eigenvalues --- 0.06142 0.06991 0.07265 0.07419 0.08243 Eigenvalues --- 0.08266 0.08684 0.08837 0.09796 0.10837 Eigenvalues --- 0.11331 0.12948 0.13116 0.14939 0.15017 Eigenvalues --- 0.15765 0.20175 0.22640 0.25004 0.25163 Eigenvalues --- 0.27850 0.30139 0.31055 0.31119 0.31331 Eigenvalues --- 0.31447 0.31791 0.33268 0.33464 0.33525 Eigenvalues --- 0.33696 0.33823 0.34077 0.34270 0.34311 Eigenvalues --- 0.35793 0.38395 0.43174 0.45798 0.56461 Eigenvalues --- 0.61815 0.94899 1.02146 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 D18 1 0.57505 0.56955 -0.15275 -0.13240 0.13196 R17 D20 D73 D57 D50 1 -0.13042 -0.12638 0.11790 -0.11712 0.11315 RFO step: Lambda0=2.464655834D-09 Lambda=-1.90408673D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226421 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66249 0.00002 0.00000 0.00005 0.00005 2.66254 R2 2.66257 0.00003 0.00000 0.00000 0.00000 2.66257 R3 2.30658 -0.00006 0.00000 -0.00006 -0.00006 2.30652 R4 2.81407 0.00013 0.00000 0.00025 0.00025 2.81433 R5 2.30660 -0.00007 0.00000 -0.00008 -0.00008 2.30653 R6 2.81381 0.00014 0.00000 0.00049 0.00049 2.81430 R7 2.06535 0.00002 0.00000 0.00001 0.00001 2.06536 R8 2.66163 -0.00003 0.00000 0.00001 0.00001 2.66164 R9 4.08603 0.00000 0.00000 0.00035 0.00035 4.08639 R10 2.06518 0.00005 0.00000 0.00017 0.00017 2.06535 R11 4.08699 0.00000 0.00000 -0.00064 -0.00064 4.08636 R12 2.08309 0.00003 0.00000 0.00009 0.00009 2.08319 R13 2.81660 0.00003 0.00000 0.00013 0.00013 2.81673 R14 2.63219 0.00017 0.00000 0.00039 0.00039 2.63258 R15 2.08321 -0.00002 0.00000 -0.00006 -0.00006 2.08316 R16 2.81641 0.00015 0.00000 0.00037 0.00037 2.81678 R17 2.63293 -0.00025 0.00000 -0.00059 -0.00059 2.63235 R18 2.12116 -0.00002 0.00000 -0.00008 -0.00008 2.12108 R19 2.12798 0.00001 0.00000 0.00007 0.00007 2.12805 R20 2.87846 -0.00019 0.00000 -0.00060 -0.00060 2.87786 R21 2.12102 0.00000 0.00000 0.00006 0.00006 2.12108 R22 2.12816 -0.00003 0.00000 -0.00013 -0.00013 2.12804 R23 2.07994 -0.00002 0.00000 -0.00006 -0.00006 2.07988 R24 2.64039 -0.00003 0.00000 0.00000 0.00000 2.64039 R25 2.07984 0.00002 0.00000 0.00006 0.00006 2.07990 A1 1.88457 -0.00008 0.00000 -0.00030 -0.00030 1.88427 A2 2.02857 -0.00006 0.00000 -0.00022 -0.00022 2.02835 A3 1.90255 0.00006 0.00000 0.00023 0.00023 1.90278 A4 2.35203 0.00000 0.00000 -0.00002 -0.00002 2.35201 A5 2.02857 -0.00007 0.00000 -0.00024 -0.00024 2.02833 A6 1.90247 0.00007 0.00000 0.00031 0.00031 1.90278 A7 2.35212 0.00000 0.00000 -0.00008 -0.00008 2.35204 A8 2.10296 0.00001 0.00000 0.00026 0.00026 2.10322 A9 1.86743 -0.00001 0.00000 0.00001 0.00001 1.86744 A10 1.74746 -0.00001 0.00000 -0.00146 -0.00146 1.74600 A11 2.20160 -0.00001 0.00000 0.00012 0.00012 2.20172 A12 1.54630 0.00002 0.00000 0.00043 0.00043 1.54672 A13 1.87736 0.00000 0.00000 0.00012 0.00012 1.87748 A14 1.86772 -0.00004 0.00000 -0.00026 -0.00026 1.86746 A15 2.10374 0.00002 0.00000 -0.00044 -0.00045 2.10330 A16 1.74404 0.00005 0.00000 0.00143 0.00143 1.74547 A17 2.20164 0.00001 0.00000 0.00009 0.00009 2.20173 A18 1.87783 -0.00001 0.00000 -0.00018 -0.00018 1.87765 A19 1.54675 -0.00001 0.00000 0.00007 0.00007 1.54682 A20 1.71037 0.00000 0.00000 0.00084 0.00084 1.71121 A21 1.65526 0.00002 0.00000 -0.00002 -0.00002 1.65524 A22 1.68928 -0.00003 0.00000 -0.00065 -0.00065 1.68863 A23 2.02946 0.00000 0.00000 -0.00043 -0.00043 2.02903 A24 2.09401 0.00002 0.00000 -0.00005 -0.00005 2.09396 A25 2.09253 -0.00002 0.00000 0.00042 0.00042 2.09296 A26 1.71107 0.00000 0.00000 0.00023 0.00023 1.71130 A27 1.65515 -0.00003 0.00000 -0.00006 -0.00006 1.65510 A28 1.68800 0.00004 0.00000 0.00055 0.00055 1.68855 A29 2.02895 0.00001 0.00000 0.00008 0.00008 2.02903 A30 2.09400 -0.00004 0.00000 -0.00018 -0.00018 2.09382 A31 2.09334 0.00002 0.00000 -0.00018 -0.00018 2.09316 A32 1.92100 0.00002 0.00000 0.00028 0.00028 1.92128 A33 1.87548 0.00001 0.00000 0.00008 0.00008 1.87556 A34 1.98197 0.00004 0.00000 0.00006 0.00006 1.98203 A35 1.85766 0.00001 0.00000 0.00006 0.00006 1.85772 A36 1.91911 -0.00004 0.00000 -0.00032 -0.00032 1.91879 A37 1.90391 -0.00003 0.00000 -0.00015 -0.00015 1.90376 A38 1.98200 -0.00003 0.00000 -0.00003 -0.00003 1.98197 A39 1.92140 0.00002 0.00000 -0.00003 -0.00003 1.92137 A40 1.87512 0.00003 0.00000 0.00033 0.00033 1.87545 A41 1.91907 0.00000 0.00000 -0.00022 -0.00022 1.91885 A42 1.90386 -0.00002 0.00000 -0.00010 -0.00010 1.90376 A43 1.85768 0.00000 0.00000 0.00008 0.00008 1.85775 A44 2.10691 0.00000 0.00000 0.00025 0.00025 2.10716 A45 2.06349 0.00000 0.00000 -0.00022 -0.00022 2.06327 A46 2.10020 0.00000 0.00000 -0.00007 -0.00007 2.10013 A47 2.06314 -0.00001 0.00000 0.00011 0.00011 2.06325 A48 2.10704 0.00004 0.00000 0.00018 0.00018 2.10723 A49 2.10045 -0.00003 0.00000 -0.00036 -0.00036 2.10009 D1 3.12593 -0.00001 0.00000 -0.00182 -0.00182 3.12411 D2 -0.00817 0.00000 0.00000 -0.00110 -0.00110 -0.00927 D3 -3.12581 0.00001 0.00000 0.00157 0.00157 -3.12424 D4 0.00847 0.00000 0.00000 0.00079 0.00079 0.00925 D5 2.68546 -0.00001 0.00000 0.00178 0.00178 2.68724 D6 0.00471 0.00000 0.00000 0.00101 0.00101 0.00573 D7 -1.95061 0.00001 0.00000 0.00146 0.00146 -1.94915 D8 -0.44667 0.00001 0.00000 0.00269 0.00269 -0.44398 D9 -3.12742 0.00001 0.00000 0.00192 0.00191 -3.12550 D10 1.20044 0.00003 0.00000 0.00236 0.00237 1.20281 D11 -0.00551 0.00000 0.00000 -0.00015 -0.00015 -0.00567 D12 -2.68839 0.00001 0.00000 0.00099 0.00099 -2.68740 D13 1.94904 -0.00001 0.00000 0.00015 0.00014 1.94918 D14 3.12683 -0.00002 0.00000 -0.00115 -0.00115 3.12569 D15 0.44395 -0.00001 0.00000 0.00000 0.00000 0.44395 D16 -1.20180 -0.00003 0.00000 -0.00085 -0.00085 -1.20265 D17 0.00047 0.00000 0.00000 -0.00051 -0.00051 -0.00003 D18 2.65018 -0.00001 0.00000 -0.00193 -0.00193 2.64826 D19 -1.86050 -0.00003 0.00000 -0.00194 -0.00194 -1.86244 D20 -2.64669 0.00000 0.00000 -0.00138 -0.00138 -2.64807 D21 0.00302 -0.00001 0.00000 -0.00280 -0.00280 0.00022 D22 1.77552 -0.00003 0.00000 -0.00281 -0.00281 1.77271 D23 1.86498 -0.00001 0.00000 -0.00210 -0.00210 1.86288 D24 -1.76849 -0.00003 0.00000 -0.00352 -0.00352 -1.77201 D25 0.00401 -0.00004 0.00000 -0.00353 -0.00353 0.00048 D26 -1.18287 -0.00001 0.00000 0.00226 0.00226 -1.18062 D27 3.05128 -0.00002 0.00000 0.00215 0.00215 3.05343 D28 0.94032 -0.00004 0.00000 0.00225 0.00225 0.94257 D29 0.92450 0.00001 0.00000 0.00249 0.00249 0.92699 D30 -1.12453 0.00000 0.00000 0.00238 0.00238 -1.12215 D31 3.04769 -0.00002 0.00000 0.00248 0.00248 3.05018 D32 -3.13048 0.00001 0.00000 0.00280 0.00280 -3.12768 D33 1.10368 0.00000 0.00000 0.00270 0.00269 1.10637 D34 -1.00729 -0.00003 0.00000 0.00280 0.00280 -1.00449 D35 1.17727 0.00002 0.00000 0.00273 0.00273 1.18000 D36 -3.05645 0.00003 0.00000 0.00242 0.00242 -3.05403 D37 -0.94607 0.00001 0.00000 0.00274 0.00274 -0.94333 D38 3.12394 0.00000 0.00000 0.00297 0.00297 3.12691 D39 -1.10979 0.00000 0.00000 0.00267 0.00267 -1.10712 D40 1.00060 -0.00002 0.00000 0.00299 0.00299 1.00358 D41 -0.93073 0.00000 0.00000 0.00306 0.00306 -0.92767 D42 1.11873 0.00001 0.00000 0.00275 0.00275 1.12148 D43 -3.05407 -0.00001 0.00000 0.00307 0.00307 -3.05100 D44 1.19154 0.00001 0.00000 0.00244 0.00244 1.19398 D45 -0.96870 0.00001 0.00000 0.00278 0.00278 -0.96593 D46 -2.98473 -0.00002 0.00000 0.00252 0.00252 -2.98221 D47 2.96117 0.00002 0.00000 0.00329 0.00329 2.96446 D48 0.80092 0.00003 0.00000 0.00364 0.00364 0.80455 D49 -1.21510 0.00000 0.00000 0.00338 0.00338 -1.21173 D50 -0.56584 0.00003 0.00000 0.00312 0.00312 -0.56272 D51 -2.72609 0.00003 0.00000 0.00346 0.00346 -2.72263 D52 1.54107 0.00000 0.00000 0.00321 0.00321 1.54428 D53 -1.14942 -0.00001 0.00000 -0.00044 -0.00044 -1.14986 D54 1.82318 -0.00002 0.00000 -0.00091 -0.00091 1.82227 D55 -2.95271 0.00000 0.00000 -0.00102 -0.00102 -2.95373 D56 0.01989 -0.00001 0.00000 -0.00149 -0.00149 0.01839 D57 0.58859 0.00000 0.00000 -0.00076 -0.00076 0.58783 D58 -2.72200 -0.00001 0.00000 -0.00124 -0.00124 -2.72323 D59 0.96267 -0.00003 0.00000 0.00216 0.00216 0.96483 D60 2.97866 0.00000 0.00000 0.00242 0.00242 2.98108 D61 -1.19730 -0.00001 0.00000 0.00232 0.00232 -1.19498 D62 -0.80759 -0.00001 0.00000 0.00191 0.00191 -0.80568 D63 1.20841 0.00001 0.00000 0.00217 0.00217 1.21058 D64 -2.96756 0.00000 0.00000 0.00208 0.00208 -2.96548 D65 2.71865 0.00001 0.00000 0.00273 0.00273 2.72138 D66 -1.54854 0.00004 0.00000 0.00299 0.00299 -1.54555 D67 0.55868 0.00003 0.00000 0.00289 0.00289 0.56157 D68 -1.82220 0.00000 0.00000 0.00003 0.00003 -1.82217 D69 1.15016 0.00000 0.00000 -0.00025 -0.00025 1.14991 D70 -0.01888 0.00002 0.00000 0.00059 0.00059 -0.01828 D71 2.95348 0.00002 0.00000 0.00032 0.00032 2.95380 D72 2.72370 0.00001 0.00000 -0.00020 -0.00019 2.72351 D73 -0.58713 0.00001 0.00000 -0.00047 -0.00047 -0.58760 D74 0.00456 0.00000 0.00000 -0.00378 -0.00378 0.00078 D75 2.16608 0.00001 0.00000 -0.00402 -0.00402 2.16206 D76 -2.08609 0.00000 0.00000 -0.00411 -0.00411 -2.09020 D77 -2.15643 -0.00002 0.00000 -0.00395 -0.00395 -2.16038 D78 0.00508 -0.00001 0.00000 -0.00419 -0.00419 0.00090 D79 2.03610 -0.00002 0.00000 -0.00428 -0.00428 2.03182 D80 2.09571 0.00001 0.00000 -0.00375 -0.00375 2.09196 D81 -2.02597 0.00002 0.00000 -0.00399 -0.00399 -2.02995 D82 0.00505 0.00001 0.00000 -0.00408 -0.00408 0.00097 D83 0.00062 0.00000 0.00000 -0.00050 -0.00050 0.00011 D84 -2.97265 0.00001 0.00000 -0.00008 -0.00008 -2.97273 D85 2.97365 0.00000 0.00000 -0.00075 -0.00075 2.97290 D86 0.00039 0.00000 0.00000 -0.00033 -0.00033 0.00006 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009674 0.001800 NO RMS Displacement 0.002264 0.001200 NO Predicted change in Energy=-9.508553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.142800 -0.000465 -0.267165 2 6 0 1.463814 1.139952 0.205688 3 8 0 1.940842 2.219342 -0.105965 4 6 0 1.463519 -1.139225 0.209280 5 8 0 1.940216 -2.219704 -0.099094 6 6 0 0.288956 0.706022 1.011517 7 1 0 -0.115706 1.352025 1.794744 8 6 0 0.288801 -0.702456 1.013756 9 1 0 -0.116170 -1.345885 1.798935 10 6 0 -1.316311 -1.357506 -0.278732 11 6 0 -1.316728 1.356985 -0.282352 12 1 0 -1.165069 2.444201 -0.181571 13 1 0 -1.164203 -2.444388 -0.174901 14 6 0 -2.399234 0.762090 0.551976 15 1 0 -2.329666 1.145925 1.604440 16 1 0 -3.381881 1.129825 0.142940 17 6 0 -2.399370 -0.760808 0.553538 18 1 0 -2.330815 -1.142558 1.606824 19 1 0 -3.381681 -1.129200 0.144303 20 6 0 -0.880759 0.696967 -1.428954 21 1 0 -0.399159 1.251771 -2.248487 22 6 0 -0.880455 -0.700267 -1.427123 23 1 0 -0.398546 -1.256971 -2.245196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408958 0.000000 3 O 2.234797 1.220560 0.000000 4 C 1.408970 2.279180 3.406933 0.000000 5 O 2.234796 3.406926 4.439052 1.220561 0.000000 6 C 2.360273 1.489277 2.503524 2.329833 3.538360 7 H 3.343882 2.250546 2.931608 3.348727 4.535492 8 C 2.360267 2.329827 3.538350 1.489265 2.503527 9 H 3.343930 3.348757 4.535503 2.250584 2.931689 10 C 3.715796 3.768429 4.840738 2.830770 3.373518 11 C 3.716347 2.831378 3.374395 3.768626 4.840865 12 H 4.114088 2.960079 3.114958 4.461299 5.603714 13 H 4.113094 4.460809 5.603252 2.959048 3.113462 14 C 4.677879 3.896901 4.625228 4.318947 5.305263 15 H 4.981974 4.043147 4.723870 4.642912 5.697489 16 H 5.654011 4.846112 5.438785 5.350784 6.293063 17 C 4.677925 4.319500 5.306004 3.896617 4.624534 18 H 4.982916 4.644594 5.699393 4.043527 4.723570 19 H 5.653604 5.350854 6.293220 4.845646 5.437925 20 C 3.313318 2.892285 3.468336 3.398684 4.270059 21 H 3.457642 3.083204 3.316956 3.902185 4.705710 22 C 3.312898 3.398246 4.269578 2.892181 3.468218 23 H 3.456856 3.901341 4.704657 3.083116 3.316990 6 7 8 9 10 6 C 0.000000 7 H 1.092939 0.000000 8 C 1.408480 2.234829 0.000000 9 H 2.234833 2.697913 1.092936 0.000000 10 C 2.915438 3.616949 2.162406 2.399411 0.000000 11 C 2.162423 2.399335 2.915290 3.616434 2.714494 12 H 2.561038 2.489947 3.666605 4.403106 3.805955 13 H 3.666653 4.403589 2.560948 2.490203 1.102374 14 C 2.727763 2.665895 3.095750 3.348260 2.521010 15 H 2.720708 2.231661 3.259108 3.338639 3.292475 16 H 3.795930 3.666842 4.193981 4.419991 3.260553 17 C 3.096520 3.349594 2.727906 2.665770 1.490550 18 H 3.261111 3.341402 2.721729 2.232241 2.151917 19 H 4.194482 4.421202 3.796116 3.667195 2.120575 20 C 2.706329 3.377372 3.048457 3.895781 2.394489 21 H 3.376236 4.054395 3.864520 4.817626 3.395501 22 C 3.048301 3.895789 2.706484 3.377633 1.393103 23 H 3.864218 4.817466 3.376493 4.054952 2.172414 11 12 13 14 15 11 C 0.000000 12 H 1.102360 0.000000 13 H 3.805949 4.888594 0.000000 14 C 1.490577 2.211504 3.512144 0.000000 15 H 2.151876 2.496325 4.173093 1.122430 0.000000 16 H 2.120691 2.597527 4.218307 1.126115 1.800944 17 C 2.521085 3.512259 2.211493 1.522899 2.178276 18 H 3.293186 4.173987 2.496055 2.178319 2.288485 19 H 3.259935 4.217672 2.597849 2.169880 2.900850 20 C 1.392979 2.165554 3.394275 2.496817 3.391515 21 H 2.172255 2.506123 4.306581 3.476015 4.310813 22 C 2.394394 3.394125 2.165764 2.891715 3.833929 23 H 3.395376 4.306365 2.506455 3.987923 4.931818 16 17 18 19 20 16 H 0.000000 17 C 2.169887 0.000000 18 H 2.900245 1.122428 0.000000 19 H 2.259025 1.126109 1.800963 0.000000 20 C 2.985604 2.891637 3.834380 3.473419 0.000000 21 H 3.824974 3.987814 4.932295 4.504431 1.100627 22 C 3.474402 2.496755 3.391756 2.984878 1.397236 23 H 4.505583 3.475973 4.311011 3.824281 2.171786 21 22 23 21 H 0.000000 22 C 2.171805 0.000000 23 H 2.508743 1.100635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154933 0.000331 0.218580 2 6 0 1.467239 -1.139416 -0.243175 3 8 0 1.950093 -2.219243 0.057808 4 6 0 1.466761 1.139764 -0.243274 5 8 0 1.949115 2.219809 0.057740 6 6 0 0.277423 -0.704348 -1.026119 7 1 0 -0.141853 -1.349184 -1.802591 8 6 0 0.277155 0.704132 -1.026200 9 1 0 -0.142532 1.348729 -1.802645 10 6 0 -1.303418 1.357080 0.297223 11 6 0 -1.303631 -1.357414 0.296697 12 1 0 -1.153838 -2.444463 0.191421 13 1 0 -1.153342 2.444131 0.192214 14 6 0 -2.401654 -0.761330 -0.516230 15 1 0 -2.351856 -1.143550 -1.570401 16 1 0 -3.376422 -1.129767 -0.089363 17 6 0 -2.401896 0.761569 -0.515459 18 1 0 -2.353166 1.144934 -1.569263 19 1 0 -3.376361 1.129257 -0.087274 20 6 0 -0.846225 -0.699115 1.435913 21 1 0 -0.349281 -1.255132 2.245401 22 6 0 -0.846025 0.698120 1.436214 23 1 0 -0.348857 1.253611 2.245938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578272 0.8580510 0.6509371 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6196672773 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047596974E-01 A.U. after 11 cycles Convg = 0.7612D-08 -V/T = 0.9989 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 8 -0.000037019 -0.000003166 0.000022405 2 6 -0.000014051 -0.000004779 0.000018758 3 8 -0.000002101 0.000020241 -0.000007594 4 6 -0.000005343 0.000008102 0.000014227 5 8 -0.000001692 -0.000019601 -0.000002687 6 6 0.000031234 0.000005255 -0.000008357 7 1 -0.000001164 -0.000002026 -0.000008771 8 6 0.000025219 -0.000010127 -0.000026305 9 1 -0.000000458 0.000003459 -0.000008566 10 6 0.000002779 0.000020123 -0.000040367 11 6 -0.000049966 0.000034272 0.000067875 12 1 0.000003906 0.000005552 0.000014892 13 1 0.000007924 0.000010440 -0.000002422 14 6 0.000018586 0.000046211 -0.000009195 15 1 -0.000001539 0.000015317 0.000000227 16 1 0.000007029 0.000007368 -0.000004964 17 6 0.000021913 -0.000032502 -0.000013130 18 1 0.000003107 -0.000009487 -0.000003289 19 1 -0.000004427 -0.000010170 -0.000000128 20 6 0.000011212 -0.000033734 -0.000044891 21 1 0.000004110 0.000000717 -0.000005203 22 6 -0.000018400 -0.000047183 0.000037810 23 1 -0.000000859 -0.000004282 0.000009675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067875 RMS 0.000020627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067464 RMS 0.000011743 Search for a saddle point. Step number 25 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 4 6 7 8 9 10 11 12 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07232 0.00102 0.00296 0.00612 0.01030 Eigenvalues --- 0.01340 0.01519 0.01773 0.02142 0.02471 Eigenvalues --- 0.02670 0.03084 0.03325 0.03543 0.03766 Eigenvalues --- 0.04128 0.04187 0.04918 0.05116 0.05316 Eigenvalues --- 0.06175 0.06952 0.07264 0.07425 0.08229 Eigenvalues --- 0.08266 0.08683 0.08892 0.09798 0.10836 Eigenvalues --- 0.11342 0.12960 0.13113 0.14930 0.15012 Eigenvalues --- 0.15767 0.20183 0.22753 0.25005 0.25205 Eigenvalues --- 0.27867 0.30139 0.31058 0.31121 0.31333 Eigenvalues --- 0.31458 0.31797 0.33325 0.33467 0.33559 Eigenvalues --- 0.33699 0.33830 0.34145 0.34285 0.34378 Eigenvalues --- 0.35842 0.39140 0.43175 0.45746 0.56709 Eigenvalues --- 0.62055 0.94900 1.02206 Eigenvectors required to have negative eigenvalues: R11 R9 R8 D18 R14 1 0.57441 0.56844 -0.15288 0.13343 -0.13209 R17 D20 D73 D57 D12 1 -0.12946 -0.12871 0.11724 -0.11674 -0.11325 RFO step: Lambda0=1.566871632D-13 Lambda=-1.43678465D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079800 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R2 2.66257 -0.00001 0.00000 -0.00004 -0.00004 2.66253 R3 2.30652 0.00002 0.00000 0.00003 0.00003 2.30655 R4 2.81433 -0.00004 0.00000 -0.00021 -0.00021 2.81412 R5 2.30653 0.00002 0.00000 0.00002 0.00002 2.30655 R6 2.81430 -0.00003 0.00000 -0.00010 -0.00010 2.81420 R7 2.06536 -0.00001 0.00000 -0.00005 -0.00005 2.06530 R8 2.66164 0.00001 0.00000 0.00005 0.00005 2.66169 R9 4.08639 0.00000 0.00000 0.00014 0.00014 4.08652 R10 2.06535 -0.00001 0.00000 -0.00002 -0.00002 2.06533 R11 4.08636 0.00000 0.00000 -0.00037 -0.00037 4.08599 R12 2.08319 -0.00001 0.00000 -0.00003 -0.00003 2.08315 R13 2.81673 -0.00001 0.00000 -0.00005 -0.00005 2.81668 R14 2.63258 -0.00006 0.00000 -0.00020 -0.00020 2.63239 R15 2.08316 0.00001 0.00000 0.00003 0.00003 2.08319 R16 2.81678 -0.00004 0.00000 -0.00018 -0.00018 2.81661 R17 2.63235 0.00007 0.00000 0.00029 0.00029 2.63264 R18 2.12108 0.00001 0.00000 0.00001 0.00001 2.12110 R19 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R20 2.87786 0.00005 0.00000 0.00025 0.00025 2.87811 R21 2.12108 0.00000 0.00000 0.00001 0.00001 2.12110 R22 2.12804 0.00001 0.00000 0.00003 0.00003 2.12806 R23 2.07988 0.00001 0.00000 0.00002 0.00002 2.07990 R24 2.64039 0.00002 0.00000 0.00005 0.00005 2.64044 R25 2.07990 -0.00001 0.00000 -0.00002 -0.00002 2.07988 A1 1.88427 0.00002 0.00000 0.00012 0.00012 1.88439 A2 2.02835 0.00002 0.00000 0.00009 0.00009 2.02844 A3 1.90278 -0.00002 0.00000 -0.00011 -0.00011 1.90268 A4 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A5 2.02833 0.00002 0.00000 0.00011 0.00011 2.02844 A6 1.90278 -0.00002 0.00000 -0.00010 -0.00010 1.90268 A7 2.35204 0.00000 0.00000 -0.00002 -0.00002 2.35202 A8 2.10322 0.00000 0.00000 0.00015 0.00015 2.10336 A9 1.86744 0.00000 0.00000 0.00007 0.00007 1.86751 A10 1.74600 0.00000 0.00000 -0.00076 -0.00076 1.74524 A11 2.20172 0.00000 0.00000 0.00012 0.00012 2.20184 A12 1.54672 0.00000 0.00000 0.00000 0.00000 1.54672 A13 1.87748 0.00000 0.00000 0.00003 0.00003 1.87751 A14 1.86746 0.00001 0.00000 0.00000 0.00000 1.86747 A15 2.10330 0.00000 0.00000 -0.00011 -0.00011 2.10319 A16 1.74547 -0.00001 0.00000 0.00032 0.00032 1.74579 A17 2.20173 0.00000 0.00000 0.00003 0.00003 2.20176 A18 1.87765 0.00000 0.00000 -0.00001 -0.00001 1.87764 A19 1.54682 0.00000 0.00000 -0.00014 -0.00014 1.54668 A20 1.71121 0.00000 0.00000 -0.00001 -0.00001 1.71120 A21 1.65524 -0.00001 0.00000 0.00009 0.00009 1.65533 A22 1.68863 0.00001 0.00000 -0.00008 -0.00008 1.68856 A23 2.02903 0.00000 0.00000 -0.00002 -0.00002 2.02901 A24 2.09396 -0.00001 0.00000 -0.00008 -0.00008 2.09388 A25 2.09296 0.00001 0.00000 0.00009 0.00009 2.09305 A26 1.71130 0.00000 0.00000 -0.00013 -0.00013 1.71117 A27 1.65510 0.00001 0.00000 0.00003 0.00003 1.65513 A28 1.68855 -0.00001 0.00000 0.00019 0.00019 1.68874 A29 2.02903 0.00000 0.00000 -0.00001 -0.00001 2.02902 A30 2.09382 0.00001 0.00000 0.00017 0.00017 2.09399 A31 2.09316 -0.00001 0.00000 -0.00020 -0.00020 2.09295 A32 1.92128 -0.00001 0.00000 0.00004 0.00004 1.92132 A33 1.87556 0.00000 0.00000 -0.00017 -0.00017 1.87540 A34 1.98203 -0.00001 0.00000 -0.00010 -0.00010 1.98194 A35 1.85772 0.00000 0.00000 -0.00004 -0.00004 1.85767 A36 1.91879 0.00001 0.00000 0.00020 0.00020 1.91899 A37 1.90376 0.00001 0.00000 0.00006 0.00006 1.90382 A38 1.98197 0.00001 0.00000 0.00006 0.00006 1.98203 A39 1.92137 -0.00001 0.00000 -0.00013 -0.00013 1.92124 A40 1.87545 -0.00001 0.00000 -0.00002 -0.00002 1.87543 A41 1.91885 0.00000 0.00000 0.00010 0.00010 1.91895 A42 1.90376 0.00001 0.00000 0.00003 0.00003 1.90379 A43 1.85775 0.00000 0.00000 -0.00006 -0.00006 1.85769 A44 2.10716 0.00001 0.00000 0.00003 0.00003 2.10719 A45 2.06327 -0.00001 0.00000 0.00000 0.00000 2.06327 A46 2.10013 0.00000 0.00000 -0.00004 -0.00004 2.10009 A47 2.06325 0.00001 0.00000 -0.00001 -0.00001 2.06324 A48 2.10723 -0.00001 0.00000 -0.00009 -0.00009 2.10713 A49 2.10009 0.00000 0.00000 0.00008 0.00008 2.10017 D1 3.12411 0.00000 0.00000 -0.00048 -0.00048 3.12364 D2 -0.00927 0.00000 0.00000 -0.00059 -0.00059 -0.00986 D3 -3.12424 0.00000 0.00000 0.00078 0.00078 -3.12345 D4 0.00925 0.00000 0.00000 0.00054 0.00054 0.00979 D5 2.68724 0.00000 0.00000 0.00108 0.00108 2.68832 D6 0.00573 0.00000 0.00000 0.00040 0.00040 0.00613 D7 -1.94915 0.00000 0.00000 0.00065 0.00065 -1.94850 D8 -0.44398 0.00000 0.00000 0.00094 0.00094 -0.44304 D9 -3.12550 -0.00001 0.00000 0.00027 0.00027 -3.12523 D10 1.20281 -0.00001 0.00000 0.00052 0.00052 1.20333 D11 -0.00567 0.00000 0.00000 -0.00029 -0.00029 -0.00595 D12 -2.68740 0.00000 0.00000 -0.00015 -0.00015 -2.68755 D13 1.94918 0.00000 0.00000 -0.00017 -0.00017 1.94902 D14 3.12569 0.00000 0.00000 -0.00059 -0.00059 3.12509 D15 0.44395 0.00000 0.00000 -0.00046 -0.00046 0.44349 D16 -1.20265 0.00000 0.00000 -0.00047 -0.00047 -1.20312 D17 -0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00010 D18 2.64826 0.00000 0.00000 -0.00026 -0.00026 2.64800 D19 -1.86244 0.00001 0.00000 -0.00043 -0.00043 -1.86287 D20 -2.64807 0.00000 0.00000 -0.00080 -0.00080 -2.64887 D21 0.00022 0.00000 0.00000 -0.00099 -0.00099 -0.00077 D22 1.77271 0.00000 0.00000 -0.00116 -0.00116 1.77155 D23 1.86288 0.00000 0.00000 -0.00088 -0.00088 1.86200 D24 -1.77201 0.00000 0.00000 -0.00107 -0.00107 -1.77308 D25 0.00048 0.00001 0.00000 -0.00124 -0.00124 -0.00076 D26 -1.18062 0.00000 0.00000 0.00079 0.00079 -1.17982 D27 3.05343 0.00001 0.00000 0.00081 0.00081 3.05424 D28 0.94257 0.00001 0.00000 0.00098 0.00098 0.94355 D29 0.92699 0.00000 0.00000 0.00088 0.00088 0.92787 D30 -1.12215 0.00000 0.00000 0.00090 0.00090 -1.12124 D31 3.05018 0.00001 0.00000 0.00107 0.00107 3.05125 D32 -3.12768 0.00000 0.00000 0.00102 0.00102 -3.12666 D33 1.10637 0.00000 0.00000 0.00104 0.00104 1.10741 D34 -1.00449 0.00001 0.00000 0.00121 0.00121 -1.00328 D35 1.18000 -0.00001 0.00000 0.00092 0.00092 1.18092 D36 -3.05403 0.00000 0.00000 0.00092 0.00092 -3.05311 D37 -0.94333 0.00000 0.00000 0.00102 0.00102 -0.94231 D38 3.12691 0.00000 0.00000 0.00106 0.00106 3.12797 D39 -1.10712 0.00000 0.00000 0.00106 0.00106 -1.10606 D40 1.00358 0.00001 0.00000 0.00116 0.00116 1.00474 D41 -0.92767 0.00000 0.00000 0.00103 0.00103 -0.92664 D42 1.12148 0.00000 0.00000 0.00103 0.00103 1.12251 D43 -3.05100 0.00001 0.00000 0.00113 0.00113 -3.04987 D44 1.19398 0.00000 0.00000 0.00066 0.00066 1.19464 D45 -0.96593 0.00000 0.00000 0.00057 0.00057 -0.96535 D46 -2.98221 0.00001 0.00000 0.00073 0.00073 -2.98148 D47 2.96446 -0.00001 0.00000 0.00069 0.00069 2.96515 D48 0.80455 -0.00001 0.00000 0.00061 0.00061 0.80516 D49 -1.21173 0.00000 0.00000 0.00076 0.00076 -1.21097 D50 -0.56272 -0.00001 0.00000 0.00068 0.00068 -0.56204 D51 -2.72263 -0.00001 0.00000 0.00059 0.00059 -2.72203 D52 1.54428 0.00000 0.00000 0.00074 0.00074 1.54502 D53 -1.14986 0.00000 0.00000 -0.00011 -0.00011 -1.14997 D54 1.82227 0.00000 0.00000 -0.00024 -0.00024 1.82203 D55 -2.95373 0.00000 0.00000 -0.00003 -0.00003 -2.95376 D56 0.01839 0.00000 0.00000 -0.00016 -0.00016 0.01823 D57 0.58783 0.00000 0.00000 -0.00003 -0.00003 0.58780 D58 -2.72323 0.00000 0.00000 -0.00016 -0.00016 -2.72339 D59 0.96483 0.00001 0.00000 0.00096 0.00096 0.96579 D60 2.98108 0.00000 0.00000 0.00084 0.00084 2.98192 D61 -1.19498 0.00000 0.00000 0.00074 0.00074 -1.19424 D62 -0.80568 0.00001 0.00000 0.00109 0.00109 -0.80459 D63 1.21058 0.00000 0.00000 0.00096 0.00096 1.21154 D64 -2.96548 0.00000 0.00000 0.00087 0.00087 -2.96462 D65 2.72138 0.00000 0.00000 0.00117 0.00117 2.72255 D66 -1.54555 -0.00001 0.00000 0.00104 0.00104 -1.54451 D67 0.56157 -0.00001 0.00000 0.00094 0.00094 0.56252 D68 -1.82217 0.00000 0.00000 -0.00018 -0.00018 -1.82235 D69 1.14991 0.00000 0.00000 -0.00021 -0.00021 1.14970 D70 -0.01828 0.00000 0.00000 -0.00017 -0.00017 -0.01845 D71 2.95380 -0.00001 0.00000 -0.00019 -0.00019 2.95361 D72 2.72351 0.00000 0.00000 -0.00029 -0.00029 2.72322 D73 -0.58760 0.00000 0.00000 -0.00032 -0.00032 -0.58791 D74 0.00078 0.00000 0.00000 -0.00112 -0.00112 -0.00034 D75 2.16206 -0.00001 0.00000 -0.00116 -0.00116 2.16090 D76 -2.09020 0.00000 0.00000 -0.00116 -0.00116 -2.09137 D77 -2.16038 0.00000 0.00000 -0.00126 -0.00126 -2.16164 D78 0.00090 0.00000 0.00000 -0.00130 -0.00130 -0.00040 D79 2.03182 0.00000 0.00000 -0.00130 -0.00130 2.03052 D80 2.09196 -0.00001 0.00000 -0.00135 -0.00135 2.09060 D81 -2.02995 -0.00001 0.00000 -0.00139 -0.00139 -2.03135 D82 0.00097 -0.00001 0.00000 -0.00139 -0.00139 -0.00042 D83 0.00011 0.00000 0.00000 -0.00016 -0.00016 -0.00005 D84 -2.97273 0.00000 0.00000 -0.00002 -0.00002 -2.97274 D85 2.97290 0.00000 0.00000 -0.00018 -0.00018 2.97272 D86 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002970 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-7.184298D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.142166 0.000376 -0.267749 2 6 0 1.463300 1.140328 0.206406 3 8 0 1.940080 2.220092 -0.104393 4 6 0 1.463620 -1.138938 0.208353 5 8 0 1.940807 -2.219100 -0.100427 6 6 0 0.288811 0.705482 1.012078 7 1 0 -0.116412 1.350945 1.795422 8 6 0 0.289028 -0.703025 1.013378 9 1 0 -0.115421 -1.347102 1.798283 10 6 0 -1.316554 -1.357567 -0.278458 11 6 0 -1.316263 1.356962 -0.282409 12 1 0 -1.164130 2.444123 -0.181567 13 1 0 -1.164817 -2.444474 -0.174543 14 6 0 -2.399229 0.762603 0.551537 15 1 0 -2.330523 1.147247 1.603767 16 1 0 -3.381535 1.130082 0.141439 17 6 0 -2.399223 -0.760425 0.553953 18 1 0 -2.330091 -1.141690 1.607386 19 1 0 -3.381713 -1.129174 0.145431 20 6 0 -0.880460 0.696519 -1.429015 21 1 0 -0.398614 1.250979 -2.248651 22 6 0 -0.880657 -0.700742 -1.426945 23 1 0 -0.398973 -1.257830 -2.244876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408962 0.000000 3 O 2.234875 1.220576 0.000000 4 C 1.408948 2.279267 3.407038 0.000000 5 O 2.234863 3.407039 4.439194 1.220574 0.000000 6 C 2.360097 1.489169 2.503446 2.329815 3.538353 7 H 3.343933 2.250516 2.931532 3.348852 4.535594 8 C 2.360123 2.329822 3.538361 1.489212 2.503481 9 H 3.343783 3.348693 4.535431 2.250463 2.931477 10 C 3.715759 3.768575 4.841034 2.830928 3.374069 11 C 3.715006 2.830519 3.373493 3.768039 4.840439 12 H 4.112288 2.958680 3.113240 4.460430 5.602933 13 H 4.113649 4.461269 5.603881 2.959681 3.114673 14 C 4.677231 3.896270 4.624297 4.319171 5.305801 15 H 4.982252 4.042989 4.723015 4.644282 5.699196 16 H 5.652870 4.845281 5.437660 5.350557 6.293079 17 C 4.677416 4.318881 5.305323 3.896699 4.625128 18 H 4.982121 4.643293 5.697906 4.043457 4.724194 19 H 5.653303 5.350562 6.292971 4.845752 5.438530 20 C 3.312012 2.892193 3.468624 3.397733 4.269137 21 H 3.455943 3.083224 3.317606 3.900831 4.704169 22 C 3.312516 3.398751 4.270477 2.891687 3.467813 23 H 3.456804 3.902307 4.706249 3.082486 3.316214 6 7 8 9 10 6 C 0.000000 7 H 1.092912 0.000000 8 C 1.408508 2.234897 0.000000 9 H 2.234865 2.698048 1.092927 0.000000 10 C 2.915278 3.616263 2.162212 2.399101 0.000000 11 C 2.162495 2.399388 2.915403 3.617079 2.714532 12 H 2.560995 2.490228 3.666620 4.403746 3.805977 13 H 3.666514 4.402854 2.560755 2.489478 1.102357 14 C 2.727805 2.665455 3.096464 3.349777 2.521149 15 H 2.721427 2.231707 3.260999 3.341600 3.293174 16 H 3.796016 3.666807 4.194472 4.421433 3.260193 17 C 3.095849 3.348186 2.727830 2.666139 1.490522 18 H 3.259614 3.339006 2.721224 2.232353 2.151805 19 H 4.194018 4.419915 3.795956 3.667162 2.120549 20 C 2.706697 3.377727 3.048231 3.895783 2.394415 21 H 3.376754 4.055140 3.864171 4.817457 3.395406 22 C 3.048598 3.895785 2.706168 3.377198 1.392999 23 H 3.864633 4.817630 3.376000 4.054073 2.172257 11 12 13 14 15 11 C 0.000000 12 H 1.102376 0.000000 13 H 3.805981 4.888602 0.000000 14 C 1.490484 2.211430 3.512308 0.000000 15 H 2.151828 2.495952 4.173934 1.122435 0.000000 16 H 2.120488 2.597676 4.217955 1.126120 1.800923 17 C 2.521038 3.512203 2.211444 1.523030 2.178541 18 H 3.292785 4.173473 2.496073 2.178515 2.288940 19 H 3.260368 4.218181 2.597505 2.170027 2.900661 20 C 1.393132 2.165806 3.394171 2.496720 3.391697 21 H 2.172423 2.506480 4.306433 3.475920 4.310934 22 C 2.394548 3.394333 2.165609 2.891682 3.834370 23 H 3.395561 4.306642 2.506177 3.987869 4.932275 16 17 18 19 20 16 H 0.000000 17 C 2.170052 0.000000 18 H 2.900945 1.122436 0.000000 19 H 2.259259 1.126123 1.800938 0.000000 20 C 2.984908 2.891623 3.834080 3.473946 0.000000 21 H 3.824260 3.987827 4.931986 4.505068 1.100638 22 C 3.473634 2.496710 3.391527 2.985164 1.397262 23 H 4.504698 3.475896 4.310757 3.824508 2.171851 21 22 23 21 H 0.000000 22 C 2.171814 0.000000 23 H 2.508811 1.100626 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154373 -0.000128 0.219061 2 6 0 1.466809 -1.139739 -0.243234 3 8 0 1.949469 -2.219722 0.057567 4 6 0 1.466863 1.139529 -0.243160 5 8 0 1.949674 2.219472 0.057535 6 6 0 0.277306 -0.704316 -1.026250 7 1 0 -0.142537 -1.349131 -1.802395 8 6 0 0.277358 0.704192 -1.026302 9 1 0 -0.141872 1.348917 -1.802875 10 6 0 -1.303669 1.357398 0.296135 11 6 0 -1.303030 -1.357133 0.297665 12 1 0 -1.152714 -2.444186 0.193008 13 1 0 -1.154025 2.444416 0.190346 14 6 0 -2.401574 -0.762161 -0.515201 15 1 0 -2.352665 -1.145863 -1.568881 16 1 0 -3.375943 -1.130119 -0.086997 17 6 0 -2.401766 0.760869 -0.516262 18 1 0 -2.352532 1.143077 -1.570471 19 1 0 -3.376424 1.129139 -0.088976 20 6 0 -0.845770 -0.697656 1.436445 21 1 0 -0.348512 -1.252786 2.246364 22 6 0 -0.846146 0.699606 1.435622 23 1 0 -0.349194 1.256024 2.244828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577657 0.8581765 0.6509936 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6274240395 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047224590E-01 A.U. after 11 cycles Convg = 0.6072D-08 -V/T = 0.9989 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 8 0.000048226 0.000000851 -0.000009583 2 6 0.000013019 0.000008697 -0.000013422 3 8 -0.000004026 -0.000016726 -0.000006784 4 6 0.000025908 -0.000004570 0.000013746 5 8 -0.000011953 0.000015543 -0.000014541 6 6 -0.000039722 -0.000016199 -0.000015749 7 1 0.000004844 -0.000004729 0.000014622 8 6 -0.000021255 0.000010676 0.000022171 9 1 -0.000006711 0.000004680 0.000009130 10 6 -0.000026590 -0.000027102 0.000041201 11 6 0.000039731 -0.000030976 -0.000084770 12 1 0.000010898 -0.000010212 -0.000007409 13 1 0.000004960 -0.000010375 0.000005812 14 6 -0.000016575 -0.000053174 0.000012275 15 1 -0.000001067 -0.000014002 -0.000001954 16 1 -0.000004782 -0.000010363 0.000003067 17 6 -0.000017746 0.000034253 0.000018301 18 1 -0.000000662 0.000011786 -0.000001190 19 1 0.000001817 0.000008627 0.000002816 20 6 -0.000016427 0.000026376 0.000053550 21 1 -0.000002917 0.000000236 0.000010555 22 6 0.000019159 0.000072465 -0.000043787 23 1 0.000001870 0.000004239 -0.000008057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084770 RMS 0.000023696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083099 RMS 0.000013436 Search for a saddle point. Step number 26 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 4 6 7 8 9 10 11 12 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07198 0.00043 0.00376 0.00731 0.01019 Eigenvalues --- 0.01283 0.01496 0.01761 0.02139 0.02483 Eigenvalues --- 0.02692 0.03056 0.03319 0.03559 0.03763 Eigenvalues --- 0.04109 0.04191 0.04864 0.05115 0.05325 Eigenvalues --- 0.06133 0.06954 0.07263 0.07430 0.08202 Eigenvalues --- 0.08274 0.08684 0.08931 0.09781 0.10837 Eigenvalues --- 0.11325 0.12953 0.13109 0.14951 0.14989 Eigenvalues --- 0.15768 0.20194 0.22878 0.25007 0.25236 Eigenvalues --- 0.27907 0.30138 0.31059 0.31125 0.31334 Eigenvalues --- 0.31473 0.31805 0.33348 0.33470 0.33569 Eigenvalues --- 0.33702 0.33828 0.34155 0.34290 0.34393 Eigenvalues --- 0.35864 0.39645 0.43175 0.45850 0.56882 Eigenvalues --- 0.62290 0.94902 1.02278 Eigenvectors required to have negative eigenvalues: R9 R11 R8 D18 R17 1 -0.57141 -0.57020 0.15188 -0.13237 0.13178 D20 R14 D73 D57 D12 1 0.13168 0.12931 -0.11817 0.11536 0.11466 RFO step: Lambda0=1.556956369D-10 Lambda=-1.72226620D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098728 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66255 0.00001 0.00000 -0.00002 -0.00002 2.66253 R2 2.66253 0.00001 0.00000 0.00003 0.00003 2.66255 R3 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R4 2.81412 0.00004 0.00000 0.00010 0.00010 2.81422 R5 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30655 R6 2.81420 0.00003 0.00000 -0.00004 -0.00004 2.81416 R7 2.06530 0.00001 0.00000 0.00003 0.00003 2.06534 R8 2.66169 -0.00002 0.00000 -0.00002 -0.00002 2.66168 R9 4.08652 0.00000 0.00000 -0.00023 -0.00023 4.08629 R10 2.06533 0.00001 0.00000 -0.00002 -0.00002 2.06532 R11 4.08599 0.00000 0.00000 0.00054 0.00054 4.08653 R12 2.08315 0.00001 0.00000 -0.00001 -0.00001 2.08315 R13 2.81668 0.00001 0.00000 -0.00001 -0.00001 2.81667 R14 2.63239 0.00007 0.00000 0.00002 0.00002 2.63240 R15 2.08319 -0.00001 0.00000 -0.00001 -0.00001 2.08318 R16 2.81661 0.00004 0.00000 0.00004 0.00004 2.81665 R17 2.63264 -0.00008 0.00000 -0.00004 -0.00004 2.63259 R18 2.12110 -0.00001 0.00000 0.00001 0.00001 2.12110 R19 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R20 2.87811 -0.00006 0.00000 -0.00004 -0.00004 2.87807 R21 2.12110 -0.00001 0.00000 -0.00001 -0.00001 2.12109 R22 2.12806 -0.00001 0.00000 0.00000 0.00000 2.12806 R23 2.07990 -0.00001 0.00000 0.00000 0.00000 2.07991 R24 2.64044 -0.00003 0.00000 -0.00001 -0.00001 2.64043 R25 2.07988 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.88439 -0.00003 0.00000 -0.00002 -0.00002 1.88437 A2 2.02844 -0.00002 0.00000 -0.00002 -0.00002 2.02841 A3 1.90268 0.00001 0.00000 0.00004 0.00004 1.90271 A4 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35202 A5 2.02844 -0.00002 0.00000 -0.00004 -0.00004 2.02840 A6 1.90268 0.00002 0.00000 0.00001 0.00001 1.90268 A7 2.35202 0.00000 0.00000 0.00004 0.00004 2.35206 A8 2.10336 0.00000 0.00000 -0.00015 -0.00015 2.10321 A9 1.86751 0.00000 0.00000 -0.00007 -0.00007 1.86745 A10 1.74524 0.00000 0.00000 0.00076 0.00076 1.74600 A11 2.20184 -0.00001 0.00000 -0.00012 -0.00012 2.20172 A12 1.54672 0.00000 0.00000 0.00000 0.00000 1.54673 A13 1.87751 0.00000 0.00000 -0.00003 -0.00003 1.87748 A14 1.86747 -0.00001 0.00000 0.00006 0.00006 1.86752 A15 2.10319 0.00000 0.00000 0.00019 0.00019 2.10339 A16 1.74579 0.00001 0.00000 -0.00053 -0.00053 1.74527 A17 2.20176 0.00000 0.00000 -0.00006 -0.00006 2.20169 A18 1.87764 -0.00001 0.00000 0.00002 0.00002 1.87766 A19 1.54668 0.00000 0.00000 0.00009 0.00009 1.54677 A20 1.71120 0.00000 0.00000 -0.00022 -0.00022 1.71098 A21 1.65533 0.00001 0.00000 -0.00016 -0.00016 1.65517 A22 1.68856 -0.00001 0.00000 0.00020 0.00020 1.68875 A23 2.02901 0.00000 0.00000 0.00015 0.00015 2.02916 A24 2.09388 0.00001 0.00000 0.00003 0.00003 2.09391 A25 2.09305 -0.00001 0.00000 -0.00011 -0.00011 2.09294 A26 1.71117 0.00000 0.00000 -0.00002 -0.00002 1.71115 A27 1.65513 -0.00001 0.00000 0.00009 0.00009 1.65522 A28 1.68874 0.00001 0.00000 -0.00022 -0.00022 1.68853 A29 2.02902 0.00001 0.00000 -0.00001 -0.00001 2.02901 A30 2.09399 -0.00002 0.00000 -0.00004 -0.00004 2.09394 A31 2.09295 0.00001 0.00000 0.00012 0.00012 2.09307 A32 1.92132 0.00001 0.00000 -0.00006 -0.00006 1.92126 A33 1.87540 0.00000 0.00000 0.00007 0.00007 1.87546 A34 1.98194 0.00001 0.00000 0.00007 0.00007 1.98200 A35 1.85767 0.00000 0.00000 0.00002 0.00002 1.85770 A36 1.91899 -0.00001 0.00000 -0.00007 -0.00007 1.91892 A37 1.90382 -0.00001 0.00000 -0.00003 -0.00003 1.90380 A38 1.98203 -0.00001 0.00000 -0.00004 -0.00004 1.98199 A39 1.92124 0.00001 0.00000 0.00009 0.00009 1.92133 A40 1.87543 0.00001 0.00000 -0.00003 -0.00003 1.87540 A41 1.91895 0.00000 0.00000 -0.00002 -0.00002 1.91893 A42 1.90379 -0.00001 0.00000 -0.00001 -0.00001 1.90378 A43 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A44 2.10719 -0.00001 0.00000 -0.00007 -0.00007 2.10712 A45 2.06327 0.00001 0.00000 0.00002 0.00002 2.06329 A46 2.10009 0.00000 0.00000 0.00005 0.00005 2.10014 A47 2.06324 -0.00001 0.00000 0.00001 0.00001 2.06325 A48 2.10713 0.00001 0.00000 -0.00001 -0.00001 2.10712 A49 2.10017 0.00000 0.00000 0.00002 0.00002 2.10019 D1 3.12364 0.00000 0.00000 0.00118 0.00118 3.12482 D2 -0.00986 0.00000 0.00000 0.00099 0.00099 -0.00887 D3 -3.12345 -0.00001 0.00000 -0.00121 -0.00121 -3.12466 D4 0.00979 -0.00001 0.00000 -0.00084 -0.00084 0.00895 D5 2.68832 -0.00001 0.00000 -0.00144 -0.00144 2.68688 D6 0.00613 0.00000 0.00000 -0.00076 -0.00076 0.00537 D7 -1.94850 -0.00001 0.00000 -0.00101 -0.00101 -1.94951 D8 -0.44304 -0.00001 0.00000 -0.00168 -0.00168 -0.44472 D9 -3.12523 0.00000 0.00000 -0.00101 -0.00101 -3.12624 D10 1.20333 0.00000 0.00000 -0.00125 -0.00125 1.20207 D11 -0.00595 0.00000 0.00000 0.00036 0.00036 -0.00559 D12 -2.68755 0.00000 0.00000 0.00003 0.00003 -2.68753 D13 1.94902 0.00000 0.00000 0.00019 0.00019 1.94921 D14 3.12509 0.00001 0.00000 0.00083 0.00083 3.12592 D15 0.44349 0.00001 0.00000 0.00049 0.00049 0.44399 D16 -1.20312 0.00000 0.00000 0.00066 0.00066 -1.20246 D17 -0.00010 0.00000 0.00000 0.00024 0.00024 0.00013 D18 2.64800 0.00000 0.00000 0.00069 0.00069 2.64869 D19 -1.86287 -0.00001 0.00000 0.00080 0.00080 -1.86207 D20 -2.64887 0.00000 0.00000 0.00097 0.00097 -2.64790 D21 -0.00077 0.00000 0.00000 0.00142 0.00142 0.00065 D22 1.77155 0.00000 0.00000 0.00153 0.00153 1.77308 D23 1.86200 0.00000 0.00000 0.00105 0.00105 1.86305 D24 -1.77308 0.00000 0.00000 0.00150 0.00150 -1.77158 D25 -0.00076 -0.00001 0.00000 0.00161 0.00161 0.00085 D26 -1.17982 0.00000 0.00000 -0.00111 -0.00111 -1.18093 D27 3.05424 0.00000 0.00000 -0.00111 -0.00111 3.05314 D28 0.94355 -0.00001 0.00000 -0.00121 -0.00121 0.94234 D29 0.92787 0.00001 0.00000 -0.00120 -0.00120 0.92667 D30 -1.12124 0.00000 0.00000 -0.00120 -0.00120 -1.12244 D31 3.05125 -0.00001 0.00000 -0.00130 -0.00130 3.04995 D32 -3.12666 0.00000 0.00000 -0.00133 -0.00133 -3.12799 D33 1.10741 0.00000 0.00000 -0.00133 -0.00133 1.10608 D34 -1.00328 -0.00001 0.00000 -0.00143 -0.00143 -1.00472 D35 1.18092 0.00000 0.00000 -0.00127 -0.00127 1.17965 D36 -3.05311 0.00000 0.00000 -0.00119 -0.00119 -3.05430 D37 -0.94231 -0.00001 0.00000 -0.00130 -0.00130 -0.94361 D38 3.12797 0.00000 0.00000 -0.00142 -0.00142 3.12655 D39 -1.10606 -0.00001 0.00000 -0.00134 -0.00134 -1.10740 D40 1.00474 -0.00001 0.00000 -0.00145 -0.00145 1.00329 D41 -0.92664 0.00000 0.00000 -0.00145 -0.00145 -0.92809 D42 1.12251 0.00000 0.00000 -0.00137 -0.00137 1.12115 D43 -3.04987 -0.00001 0.00000 -0.00148 -0.00148 -3.05135 D44 1.19464 0.00000 0.00000 -0.00074 -0.00074 1.19390 D45 -0.96535 0.00001 0.00000 -0.00075 -0.00075 -0.96610 D46 -2.98148 0.00000 0.00000 -0.00079 -0.00079 -2.98228 D47 2.96515 0.00000 0.00000 -0.00104 -0.00104 2.96411 D48 0.80516 0.00001 0.00000 -0.00105 -0.00105 0.80411 D49 -1.21097 0.00000 0.00000 -0.00110 -0.00110 -1.21207 D50 -0.56204 0.00001 0.00000 -0.00085 -0.00085 -0.56289 D51 -2.72203 0.00001 0.00000 -0.00086 -0.00086 -2.72289 D52 1.54502 0.00000 0.00000 -0.00091 -0.00091 1.54412 D53 -1.14997 0.00000 0.00000 0.00021 0.00021 -1.14975 D54 1.82203 0.00000 0.00000 0.00032 0.00032 1.82235 D55 -2.95376 0.00000 0.00000 0.00034 0.00034 -2.95342 D56 0.01823 0.00000 0.00000 0.00045 0.00045 0.01868 D57 0.58780 0.00000 0.00000 0.00012 0.00012 0.58791 D58 -2.72339 0.00000 0.00000 0.00022 0.00022 -2.72317 D59 0.96579 -0.00001 0.00000 -0.00087 -0.00087 0.96492 D60 2.98192 0.00000 0.00000 -0.00084 -0.00084 2.98108 D61 -1.19424 0.00000 0.00000 -0.00078 -0.00078 -1.19502 D62 -0.80459 0.00000 0.00000 -0.00090 -0.00090 -0.80549 D63 1.21154 0.00001 0.00000 -0.00086 -0.00086 1.21068 D64 -2.96462 0.00000 0.00000 -0.00081 -0.00081 -2.96543 D65 2.72255 0.00000 0.00000 -0.00105 -0.00105 2.72150 D66 -1.54451 0.00001 0.00000 -0.00101 -0.00101 -1.54552 D67 0.56252 0.00001 0.00000 -0.00096 -0.00096 0.56156 D68 -1.82235 0.00000 0.00000 0.00023 0.00023 -1.82213 D69 1.14970 0.00000 0.00000 0.00023 0.00023 1.14993 D70 -0.01845 0.00000 0.00000 0.00006 0.00006 -0.01839 D71 2.95361 0.00000 0.00000 0.00006 0.00006 2.95367 D72 2.72322 0.00000 0.00000 0.00023 0.00023 2.72344 D73 -0.58791 0.00000 0.00000 0.00023 0.00023 -0.58768 D74 -0.00034 0.00000 0.00000 0.00120 0.00120 0.00086 D75 2.16090 0.00000 0.00000 0.00127 0.00127 2.16216 D76 -2.09137 0.00000 0.00000 0.00126 0.00126 -2.09010 D77 -2.16164 0.00000 0.00000 0.00128 0.00128 -2.16036 D78 -0.00040 0.00000 0.00000 0.00135 0.00135 0.00095 D79 2.03052 0.00000 0.00000 0.00135 0.00135 2.03187 D80 2.09060 0.00001 0.00000 0.00131 0.00131 2.09191 D81 -2.03135 0.00001 0.00000 0.00138 0.00138 -2.02997 D82 -0.00042 0.00000 0.00000 0.00137 0.00137 0.00095 D83 -0.00005 0.00000 0.00000 0.00020 0.00020 0.00015 D84 -2.97274 0.00000 0.00000 0.00010 0.00010 -2.97265 D85 2.97272 0.00000 0.00000 0.00019 0.00019 2.97291 D86 0.00003 0.00000 0.00000 0.00009 0.00009 0.00011 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004745 0.001800 NO RMS Displacement 0.000987 0.001200 YES Predicted change in Energy=-8.603358D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.142792 -0.000705 -0.266916 2 6 0 1.463776 1.139873 0.205481 3 8 0 1.940487 2.219202 -0.106904 4 6 0 1.463393 -1.139375 0.209554 5 8 0 1.939855 -2.219962 -0.098846 6 6 0 0.289063 0.706146 1.011523 7 1 0 -0.115410 1.352267 1.794739 8 6 0 0.288791 -0.702351 1.013922 9 1 0 -0.116446 -1.345614 1.799075 10 6 0 -1.316177 -1.357475 -0.278865 11 6 0 -1.316749 1.357073 -0.282121 12 1 0 -1.165077 2.444280 -0.181125 13 1 0 -1.163730 -2.444288 -0.175028 14 6 0 -2.399206 0.762077 0.552073 15 1 0 -2.329716 1.145886 1.604562 16 1 0 -3.381800 1.129883 0.142975 17 6 0 -2.399292 -0.760931 0.553386 18 1 0 -2.330847 -1.142936 1.606591 19 1 0 -3.381550 -1.129314 0.143981 20 6 0 -0.880791 0.697066 -1.428892 21 1 0 -0.399249 1.251966 -2.248412 22 6 0 -0.880418 -0.700188 -1.427151 23 1 0 -0.398505 -1.256910 -2.245200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408950 0.000000 3 O 2.234842 1.220569 0.000000 4 C 1.408962 2.279252 3.407023 0.000000 5 O 2.234845 3.407016 4.439171 1.220571 0.000000 6 C 2.360160 1.489220 2.503482 2.329840 3.538381 7 H 3.343715 2.250484 2.931644 3.348688 4.535482 8 C 2.360121 2.329797 3.538336 1.489190 2.503479 9 H 3.343839 3.348775 4.535598 2.250557 2.931716 10 C 3.715566 3.768220 4.840254 2.830571 3.373134 11 C 3.716479 2.831299 3.373953 3.768712 4.840892 12 H 4.114281 2.960035 3.114595 4.461398 5.603795 13 H 4.112496 4.460357 5.602584 2.958459 3.112614 14 C 4.677855 3.896856 4.624976 4.318856 5.305064 15 H 4.982010 4.043271 4.723956 4.642859 5.697347 16 H 5.653968 4.845989 5.438363 5.350688 6.292849 17 C 4.677752 4.319420 5.305739 3.896380 4.624108 18 H 4.982787 4.644728 5.699504 4.043265 4.723071 19 H 5.653402 5.350718 6.292821 4.845398 5.437447 20 C 3.313476 2.892101 3.467587 3.398856 4.270142 21 H 3.457959 3.083021 3.316017 3.902504 4.705988 22 C 3.312887 3.398024 4.268888 2.892256 3.468148 23 H 3.456856 3.901090 4.703887 3.083229 3.316962 6 7 8 9 10 6 C 0.000000 7 H 1.092930 0.000000 8 C 1.408499 2.234840 0.000000 9 H 2.234815 2.697885 1.092919 0.000000 10 C 2.915550 3.617234 2.162501 2.399444 0.000000 11 C 2.162372 2.399289 2.915255 3.616162 2.714550 12 H 2.560867 2.489645 3.666491 4.402740 3.806012 13 H 3.666572 4.403725 2.560813 2.490175 1.102354 14 C 2.727822 2.666134 3.095672 3.347891 2.521094 15 H 2.720857 2.232020 3.259051 3.338259 3.292625 16 H 3.795940 3.667027 4.193909 4.419648 3.260629 17 C 3.096685 3.350027 2.727878 2.665518 1.490519 18 H 3.261463 3.342096 2.721742 2.231973 2.151867 19 H 4.194633 4.421643 3.796117 3.667019 2.120525 20 C 2.706338 3.377409 3.048545 3.895708 2.394423 21 H 3.376221 4.054343 3.864657 4.817629 3.395446 22 C 3.048376 3.895945 2.706639 3.377687 1.393008 23 H 3.864271 4.817578 3.376654 4.055070 2.172259 11 12 13 14 15 11 C 0.000000 12 H 1.102372 0.000000 13 H 3.805946 4.888572 0.000000 14 C 1.490507 2.211439 3.512244 0.000000 15 H 2.151807 2.496174 4.173226 1.122440 0.000000 16 H 2.120555 2.597410 4.218491 1.126114 1.800937 17 C 2.521093 3.512288 2.211537 1.523008 2.178477 18 H 3.293277 4.174095 2.495967 2.178476 2.288824 19 H 3.259921 4.217704 2.598009 2.170000 2.901067 20 C 1.393108 2.165756 3.394162 2.496805 3.391558 21 H 2.172361 2.506349 4.306465 3.475994 4.310842 22 C 2.394536 3.394303 2.165632 2.891758 3.834024 23 H 3.395550 4.306606 2.506202 3.987963 4.931904 16 17 18 19 20 16 H 0.000000 17 C 2.170008 0.000000 18 H 2.900411 1.122433 0.000000 19 H 2.259198 1.126121 1.800941 0.000000 20 C 2.985489 2.891544 3.834375 3.473240 0.000000 21 H 3.824820 3.987731 4.932310 4.504238 1.100640 22 C 3.474387 2.496637 3.391661 2.984672 1.397256 23 H 4.505576 3.475806 4.310828 3.824007 2.171862 21 22 23 21 H 0.000000 22 C 2.171842 0.000000 23 H 2.508878 1.100629 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154970 0.000233 0.218264 2 6 0 1.467109 -1.139500 -0.243250 3 8 0 1.949540 -2.219386 0.058240 4 6 0 1.466805 1.139752 -0.243364 5 8 0 1.949058 2.219785 0.057888 6 6 0 0.277468 -0.704334 -1.026295 7 1 0 -0.141713 -1.349082 -1.802880 8 6 0 0.277247 0.704165 -1.026246 9 1 0 -0.142647 1.348803 -1.802520 10 6 0 -1.303068 1.357104 0.297643 11 6 0 -1.303765 -1.357446 0.296204 12 1 0 -1.154093 -2.444482 0.190487 13 1 0 -1.152528 2.444089 0.192840 14 6 0 -2.401685 -0.760966 -0.516443 15 1 0 -2.352035 -1.142952 -1.570717 16 1 0 -3.376432 -1.129447 -0.089569 17 6 0 -2.401692 0.762041 -0.515115 18 1 0 -2.353049 1.145870 -1.568758 19 1 0 -3.376048 1.129749 -0.086664 20 6 0 -0.846262 -0.699445 1.435712 21 1 0 -0.349424 -1.255782 2.245063 22 6 0 -0.845827 0.697811 1.436386 23 1 0 -0.348570 1.253096 2.246187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577714 0.8581370 0.6509743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6235813251 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047629777E-01 A.U. after 11 cycles Convg = 0.7083D-08 -V/T = 0.9989 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 8 0.000015116 0.000000372 -0.000021124 2 6 0.000002012 0.000008850 -0.000012127 3 8 0.000007481 -0.000003693 0.000006570 4 6 0.000010649 -0.000000087 -0.000000387 5 8 0.000001637 0.000004366 0.000003318 6 6 -0.000008719 -0.000024095 0.000014209 7 1 -0.000010061 -0.000000944 -0.000002426 8 6 -0.000015582 0.000017521 0.000004301 9 1 0.000000609 -0.000003318 0.000002306 10 6 -0.000017864 -0.000010794 0.000032321 11 6 0.000031693 -0.000029662 -0.000062684 12 1 0.000006380 -0.000006586 -0.000005234 13 1 -0.000004467 -0.000009088 0.000004000 14 6 -0.000006020 -0.000030377 0.000010472 15 1 -0.000002522 -0.000006805 -0.000002979 16 1 -0.000002443 -0.000005908 0.000000342 17 6 -0.000007942 0.000022467 0.000012445 18 1 0.000000910 0.000007223 -0.000003300 19 1 -0.000000733 0.000003560 0.000002604 20 6 -0.000016612 0.000028873 0.000040690 21 1 -0.000001707 -0.000004952 0.000006844 22 6 0.000012321 0.000035726 -0.000025437 23 1 0.000005866 0.000007351 -0.000004724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062684 RMS 0.000015808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062630 RMS 0.000008672 Search for a saddle point. Step number 27 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 4 6 7 8 9 10 11 12 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07169 0.00109 0.00412 0.00817 0.00991 Eigenvalues --- 0.01183 0.01509 0.01790 0.02134 0.02486 Eigenvalues --- 0.02717 0.03016 0.03305 0.03552 0.03758 Eigenvalues --- 0.04056 0.04168 0.04850 0.05108 0.05319 Eigenvalues --- 0.06203 0.06920 0.07263 0.07425 0.08194 Eigenvalues --- 0.08277 0.08684 0.08967 0.09770 0.10842 Eigenvalues --- 0.11325 0.12943 0.13107 0.14902 0.15016 Eigenvalues --- 0.15773 0.20212 0.22940 0.25008 0.25258 Eigenvalues --- 0.27937 0.30141 0.31059 0.31125 0.31334 Eigenvalues --- 0.31493 0.31820 0.33359 0.33470 0.33595 Eigenvalues --- 0.33705 0.33835 0.34184 0.34298 0.34522 Eigenvalues --- 0.35890 0.40866 0.43177 0.45827 0.57116 Eigenvalues --- 0.62551 0.94904 1.02349 Eigenvectors required to have negative eigenvalues: R9 R11 R8 D18 R14 1 0.57151 0.57134 -0.15134 0.13469 -0.13297 D20 R17 D73 D57 D12 1 -0.13062 -0.12573 0.11644 -0.11575 -0.11437 RFO step: Lambda0=2.232432156D-10 Lambda=-1.00638177D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066789 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66253 0.00000 0.00000 0.00003 0.00003 2.66256 R2 2.66255 0.00001 0.00000 0.00001 0.00001 2.66256 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.81422 0.00002 0.00000 0.00004 0.00004 2.81425 R5 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R6 2.81416 0.00002 0.00000 0.00010 0.00010 2.81426 R7 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R8 2.66168 -0.00002 0.00000 -0.00005 -0.00005 2.66163 R9 4.08629 0.00000 0.00000 0.00011 0.00011 4.08640 R10 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R11 4.08653 0.00000 0.00000 -0.00026 -0.00026 4.08627 R12 2.08315 0.00001 0.00000 0.00004 0.00004 2.08318 R13 2.81667 0.00000 0.00000 0.00003 0.00003 2.81670 R14 2.63240 0.00004 0.00000 0.00014 0.00014 2.63254 R15 2.08318 -0.00001 0.00000 -0.00002 -0.00002 2.08316 R16 2.81665 0.00002 0.00000 0.00007 0.00007 2.81672 R17 2.63259 -0.00006 0.00000 -0.00018 -0.00018 2.63241 R18 2.12110 -0.00001 0.00000 -0.00003 -0.00003 2.12108 R19 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R20 2.87807 -0.00004 0.00000 -0.00011 -0.00011 2.87796 R21 2.12109 -0.00001 0.00000 -0.00001 -0.00001 2.12108 R22 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R23 2.07991 -0.00001 0.00000 -0.00003 -0.00003 2.07988 R24 2.64043 -0.00002 0.00000 -0.00006 -0.00006 2.64037 R25 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 A1 1.88437 -0.00001 0.00000 -0.00005 -0.00005 1.88432 A2 2.02841 -0.00001 0.00000 -0.00003 -0.00003 2.02838 A3 1.90271 0.00001 0.00000 0.00001 0.00001 1.90272 A4 2.35202 0.00000 0.00000 0.00002 0.00002 2.35204 A5 2.02840 -0.00001 0.00000 -0.00002 -0.00002 2.02839 A6 1.90268 0.00001 0.00000 0.00005 0.00005 1.90273 A7 2.35206 0.00000 0.00000 -0.00004 -0.00004 2.35203 A8 2.10321 0.00000 0.00000 0.00012 0.00012 2.10333 A9 1.86745 0.00000 0.00000 0.00004 0.00004 1.86749 A10 1.74600 0.00000 0.00000 -0.00043 -0.00043 1.74557 A11 2.20172 0.00000 0.00000 -0.00004 -0.00004 2.20168 A12 1.54673 0.00000 0.00000 0.00003 0.00003 1.54676 A13 1.87748 0.00000 0.00000 0.00013 0.00013 1.87761 A14 1.86752 0.00000 0.00000 -0.00006 -0.00006 1.86747 A15 2.10339 0.00000 0.00000 -0.00010 -0.00010 2.10328 A16 1.74527 0.00001 0.00000 0.00050 0.00050 1.74576 A17 2.20169 0.00000 0.00000 -0.00002 -0.00002 2.20167 A18 1.87766 0.00000 0.00000 -0.00012 -0.00012 1.87754 A19 1.54677 0.00000 0.00000 0.00001 0.00001 1.54679 A20 1.71098 0.00000 0.00000 0.00016 0.00016 1.71114 A21 1.65517 0.00001 0.00000 -0.00004 -0.00004 1.65513 A22 1.68875 -0.00001 0.00000 -0.00014 -0.00014 1.68861 A23 2.02916 0.00000 0.00000 -0.00009 -0.00009 2.02907 A24 2.09391 0.00001 0.00000 -0.00001 -0.00001 2.09390 A25 2.09294 0.00000 0.00000 0.00011 0.00011 2.09306 A26 1.71115 0.00000 0.00000 -0.00015 -0.00015 1.71100 A27 1.65522 -0.00001 0.00000 -0.00003 -0.00003 1.65519 A28 1.68853 0.00001 0.00000 0.00008 0.00008 1.68860 A29 2.02901 0.00000 0.00000 0.00011 0.00011 2.02912 A30 2.09394 -0.00001 0.00000 -0.00002 -0.00002 2.09393 A31 2.09307 0.00001 0.00000 -0.00006 -0.00006 2.09301 A32 1.92126 0.00000 0.00000 0.00007 0.00007 1.92133 A33 1.87546 0.00000 0.00000 -0.00002 -0.00002 1.87544 A34 1.98200 0.00001 0.00000 0.00001 0.00001 1.98201 A35 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A36 1.91892 -0.00001 0.00000 -0.00002 -0.00002 1.91890 A37 1.90380 0.00000 0.00000 -0.00005 -0.00005 1.90374 A38 1.98199 -0.00001 0.00000 -0.00001 -0.00001 1.98198 A39 1.92133 0.00000 0.00000 -0.00003 -0.00003 1.92131 A40 1.87540 0.00001 0.00000 0.00010 0.00010 1.87550 A41 1.91893 0.00000 0.00000 -0.00005 -0.00005 1.91888 A42 1.90378 0.00000 0.00000 0.00001 0.00001 1.90379 A43 1.85770 0.00000 0.00000 -0.00002 -0.00002 1.85768 A44 2.10712 0.00000 0.00000 0.00003 0.00003 2.10716 A45 2.06329 0.00000 0.00000 -0.00003 -0.00003 2.06326 A46 2.10014 0.00000 0.00000 0.00001 0.00001 2.10016 A47 2.06325 0.00000 0.00000 0.00004 0.00004 2.06329 A48 2.10712 0.00001 0.00000 0.00004 0.00004 2.10716 A49 2.10019 -0.00001 0.00000 -0.00007 -0.00007 2.10012 D1 3.12482 -0.00001 0.00000 -0.00045 -0.00045 3.12437 D2 -0.00887 0.00000 0.00000 -0.00033 -0.00033 -0.00920 D3 -3.12466 0.00000 0.00000 0.00031 0.00031 -3.12435 D4 0.00895 0.00000 0.00000 0.00028 0.00028 0.00924 D5 2.68688 0.00000 0.00000 0.00046 0.00046 2.68734 D6 0.00537 0.00000 0.00000 0.00025 0.00025 0.00562 D7 -1.94951 0.00000 0.00000 0.00026 0.00026 -1.94924 D8 -0.44472 0.00000 0.00000 0.00061 0.00061 -0.44411 D9 -3.12624 0.00000 0.00000 0.00040 0.00040 -3.12584 D10 1.20207 0.00000 0.00000 0.00042 0.00042 1.20249 D11 -0.00559 0.00000 0.00000 -0.00013 -0.00013 -0.00572 D12 -2.68753 0.00000 0.00000 0.00021 0.00021 -2.68732 D13 1.94921 0.00000 0.00000 -0.00008 -0.00008 1.94913 D14 3.12592 0.00000 0.00000 -0.00017 -0.00017 3.12576 D15 0.44399 0.00000 0.00000 0.00018 0.00018 0.44416 D16 -1.20246 0.00000 0.00000 -0.00012 -0.00012 -1.20258 D17 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00006 D18 2.64869 0.00000 0.00000 -0.00047 -0.00047 2.64822 D19 -1.86207 -0.00001 0.00000 -0.00056 -0.00056 -1.86263 D20 -2.64790 0.00000 0.00000 -0.00035 -0.00035 -2.64825 D21 0.00065 0.00000 0.00000 -0.00075 -0.00075 -0.00010 D22 1.77308 -0.00001 0.00000 -0.00084 -0.00084 1.77224 D23 1.86305 0.00000 0.00000 -0.00049 -0.00049 1.86257 D24 -1.77158 0.00000 0.00000 -0.00088 -0.00088 -1.77246 D25 0.00085 -0.00001 0.00000 -0.00097 -0.00097 -0.00012 D26 -1.18093 0.00000 0.00000 0.00073 0.00073 -1.18020 D27 3.05314 0.00000 0.00000 0.00064 0.00064 3.05378 D28 0.94234 0.00000 0.00000 0.00070 0.00070 0.94304 D29 0.92667 0.00000 0.00000 0.00082 0.00082 0.92750 D30 -1.12244 0.00000 0.00000 0.00074 0.00074 -1.12171 D31 3.04995 0.00000 0.00000 0.00079 0.00079 3.05074 D32 -3.12799 0.00000 0.00000 0.00082 0.00082 -3.12717 D33 1.10608 0.00000 0.00000 0.00073 0.00073 1.10681 D34 -1.00472 -0.00001 0.00000 0.00078 0.00078 -1.00393 D35 1.17965 0.00000 0.00000 0.00068 0.00068 1.18033 D36 -3.05430 0.00000 0.00000 0.00061 0.00061 -3.05370 D37 -0.94361 0.00000 0.00000 0.00069 0.00069 -0.94292 D38 3.12655 0.00000 0.00000 0.00078 0.00078 3.12733 D39 -1.10740 0.00000 0.00000 0.00071 0.00071 -1.10669 D40 1.00329 -0.00001 0.00000 0.00080 0.00080 1.00409 D41 -0.92809 0.00000 0.00000 0.00074 0.00074 -0.92735 D42 1.12115 0.00000 0.00000 0.00067 0.00067 1.12182 D43 -3.05135 0.00000 0.00000 0.00076 0.00076 -3.05059 D44 1.19390 0.00000 0.00000 0.00083 0.00083 1.19473 D45 -0.96610 0.00000 0.00000 0.00092 0.00092 -0.96518 D46 -2.98228 0.00000 0.00000 0.00091 0.00091 -2.98137 D47 2.96411 0.00000 0.00000 0.00097 0.00097 2.96508 D48 0.80411 0.00000 0.00000 0.00106 0.00106 0.80517 D49 -1.21207 0.00000 0.00000 0.00105 0.00105 -1.21102 D50 -0.56289 0.00001 0.00000 0.00100 0.00100 -0.56189 D51 -2.72289 0.00001 0.00000 0.00109 0.00109 -2.72180 D52 1.54412 0.00000 0.00000 0.00107 0.00107 1.54519 D53 -1.14975 0.00000 0.00000 -0.00009 -0.00009 -1.14985 D54 1.82235 0.00000 0.00000 -0.00008 -0.00008 1.82227 D55 -2.95342 0.00000 0.00000 -0.00019 -0.00019 -2.95361 D56 0.01868 0.00000 0.00000 -0.00017 -0.00017 0.01851 D57 0.58791 0.00000 0.00000 -0.00020 -0.00020 0.58771 D58 -2.72317 0.00000 0.00000 -0.00019 -0.00019 -2.72336 D59 0.96492 0.00000 0.00000 0.00085 0.00085 0.96577 D60 2.98108 0.00000 0.00000 0.00089 0.00089 2.98197 D61 -1.19502 0.00000 0.00000 0.00081 0.00081 -1.19421 D62 -0.80549 0.00000 0.00000 0.00101 0.00101 -0.80447 D63 1.21068 0.00000 0.00000 0.00105 0.00105 1.21173 D64 -2.96543 0.00000 0.00000 0.00098 0.00098 -2.96445 D65 2.72150 0.00000 0.00000 0.00091 0.00091 2.72241 D66 -1.54552 0.00001 0.00000 0.00095 0.00095 -1.54457 D67 0.56156 0.00000 0.00000 0.00088 0.00088 0.56243 D68 -1.82213 0.00000 0.00000 -0.00017 -0.00017 -1.82229 D69 1.14993 0.00000 0.00000 -0.00007 -0.00007 1.14986 D70 -0.01839 0.00000 0.00000 -0.00030 -0.00030 -0.01869 D71 2.95367 0.00000 0.00000 -0.00021 -0.00021 2.95346 D72 2.72344 0.00000 0.00000 -0.00017 -0.00017 2.72327 D73 -0.58768 0.00000 0.00000 -0.00007 -0.00007 -0.58776 D74 0.00086 0.00000 0.00000 -0.00121 -0.00121 -0.00035 D75 2.16216 0.00000 0.00000 -0.00128 -0.00128 2.16088 D76 -2.09010 0.00000 0.00000 -0.00133 -0.00133 -2.09144 D77 -2.16036 0.00000 0.00000 -0.00129 -0.00129 -2.16165 D78 0.00095 0.00000 0.00000 -0.00137 -0.00137 -0.00042 D79 2.03187 0.00000 0.00000 -0.00142 -0.00142 2.03045 D80 2.09191 0.00000 0.00000 -0.00126 -0.00126 2.09065 D81 -2.02997 0.00000 0.00000 -0.00134 -0.00134 -2.03131 D82 0.00095 0.00000 0.00000 -0.00139 -0.00139 -0.00044 D83 0.00015 0.00000 0.00000 -0.00024 -0.00024 -0.00009 D84 -2.97265 0.00000 0.00000 -0.00027 -0.00027 -2.97291 D85 2.97291 0.00000 0.00000 -0.00014 -0.00014 2.97277 D86 0.00011 0.00000 0.00000 -0.00017 -0.00017 -0.00005 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002799 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-5.020781D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.142704 -0.000123 -0.267139 2 6 0 1.463511 1.140058 0.206009 3 8 0 1.940168 2.219643 -0.105577 4 6 0 1.463676 -1.139167 0.208975 5 8 0 1.940496 -2.219490 -0.099782 6 6 0 0.288841 0.705636 1.011777 7 1 0 -0.116077 1.351281 1.795147 8 6 0 0.288906 -0.702836 1.013568 9 1 0 -0.115880 -1.346525 1.798623 10 6 0 -1.316487 -1.357489 -0.278695 11 6 0 -1.316471 1.357026 -0.282355 12 1 0 -1.164312 2.444149 -0.181320 13 1 0 -1.164500 -2.444391 -0.174919 14 6 0 -2.399333 0.762353 0.551612 15 1 0 -2.330595 1.146809 1.603899 16 1 0 -3.381747 1.129695 0.141655 17 6 0 -2.399182 -0.760594 0.553881 18 1 0 -2.329927 -1.141876 1.607293 19 1 0 -3.381686 -1.129394 0.145462 20 6 0 -0.880556 0.696880 -1.428947 21 1 0 -0.398807 1.251575 -2.248464 22 6 0 -0.880611 -0.700341 -1.427103 23 1 0 -0.398936 -1.257206 -2.245200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408967 0.000000 3 O 2.234835 1.220570 0.000000 4 C 1.408966 2.279227 3.406992 0.000000 5 O 2.234835 3.406991 4.439137 1.220568 0.000000 6 C 2.360197 1.489239 2.503512 2.329812 3.538346 7 H 3.343861 2.250571 2.931713 3.348715 4.535489 8 C 2.360208 2.329830 3.538366 1.489241 2.503506 9 H 3.343856 3.348730 4.535511 2.250550 2.931670 10 C 3.715989 3.768431 4.840624 2.831041 3.373870 11 C 3.715908 2.830879 3.373582 3.768501 4.840727 12 H 4.113172 2.959076 3.113509 4.460808 5.603215 13 H 4.113459 4.460922 5.603301 2.959441 3.114037 14 C 4.677801 3.896622 4.624592 4.319261 5.305640 15 H 4.982634 4.043437 4.723631 4.644135 5.698835 16 H 5.653597 4.845697 5.438005 5.350738 6.292981 17 C 4.677726 4.319015 5.305342 3.896659 4.624766 18 H 4.982120 4.643381 5.698021 4.043108 4.723544 19 H 5.653704 5.350702 6.292948 4.845788 5.438205 20 C 3.312961 2.892082 3.467939 3.398424 4.269688 21 H 3.457119 3.083035 3.316614 3.901730 4.705047 22 C 3.313043 3.398387 4.269606 2.892231 3.468176 23 H 3.457299 3.901796 4.705091 3.083218 3.316890 6 7 8 9 10 6 C 0.000000 7 H 1.092925 0.000000 8 C 1.408473 2.234787 0.000000 9 H 2.234791 2.697809 1.092931 0.000000 10 C 2.915284 3.616523 2.162360 2.399339 0.000000 11 C 2.162432 2.399373 2.915421 3.616777 2.714517 12 H 2.560774 2.489895 3.666485 4.403248 3.805928 13 H 3.666486 4.403122 2.560841 2.489936 1.102373 14 C 2.727865 2.665797 3.096257 3.349113 2.521051 15 H 2.721523 2.232145 3.260592 3.340598 3.293036 16 H 3.796072 3.667116 4.194294 4.420758 3.260074 17 C 3.095960 3.348630 2.727722 2.665739 1.490536 18 H 3.259737 3.339499 2.720947 2.231702 2.151860 19 H 4.194115 4.420340 3.795893 3.666820 2.120609 20 C 2.706418 3.377492 3.048398 3.895824 2.394483 21 H 3.376401 4.054709 3.864392 4.817581 3.395488 22 C 3.048364 3.895710 2.706410 3.377525 1.393080 23 H 3.864413 4.817533 3.376393 4.054702 2.172349 11 12 13 14 15 11 C 0.000000 12 H 1.102360 0.000000 13 H 3.805970 4.888545 0.000000 14 C 1.490545 2.211538 3.512246 0.000000 15 H 2.151881 2.496059 4.173810 1.122426 0.000000 16 H 2.120573 2.597907 4.217879 1.126119 1.800937 17 C 2.521084 3.512236 2.211507 1.522949 2.178400 18 H 3.292776 4.173412 2.496206 2.178387 2.288687 19 H 3.260433 4.218263 2.597648 2.169950 2.900505 20 C 1.393014 2.165650 3.394230 2.496714 3.391637 21 H 2.172283 2.506256 4.306512 3.475898 4.310856 22 C 2.394406 3.394154 2.165703 2.891592 3.834239 23 H 3.395415 4.306441 2.506305 3.987777 4.932156 16 17 18 19 20 16 H 0.000000 17 C 2.169921 0.000000 18 H 2.900768 1.122430 0.000000 19 H 2.259092 1.126114 1.800916 0.000000 20 C 2.984975 2.891723 3.834117 3.474146 0.000000 21 H 3.824325 3.987914 4.932007 4.505270 1.100626 22 C 3.473574 2.496795 3.391611 2.985368 1.397222 23 H 4.504613 3.475984 4.310885 3.824709 2.171792 21 22 23 21 H 0.000000 22 C 2.171807 0.000000 23 H 2.508783 1.100633 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154874 -0.000167 0.218493 2 6 0 1.466826 -1.139684 -0.243327 3 8 0 1.949190 -2.219705 0.057782 4 6 0 1.467083 1.139544 -0.243229 5 8 0 1.949698 2.219432 0.057956 6 6 0 0.277233 -0.704130 -1.026267 7 1 0 -0.142395 -1.348704 -1.802748 8 6 0 0.277355 0.704343 -1.026164 9 1 0 -0.142088 1.349105 -1.802597 10 6 0 -1.303399 1.357319 0.296955 11 6 0 -1.303490 -1.357198 0.296961 12 1 0 -1.153330 -2.444190 0.191618 13 1 0 -1.153320 2.444354 0.191800 14 6 0 -2.401812 -0.761360 -0.515684 15 1 0 -2.352909 -1.144401 -1.569595 16 1 0 -3.376364 -1.129215 -0.087811 17 6 0 -2.401605 0.761588 -0.515907 18 1 0 -2.352156 1.144286 -1.569921 19 1 0 -3.376227 1.129877 -0.088579 20 6 0 -0.846038 -0.698614 1.436036 21 1 0 -0.348991 -1.254431 2.245597 22 6 0 -0.846036 0.698608 1.436073 23 1 0 -0.349019 1.254352 2.245712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577967 0.8581163 0.6509680 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6236019219 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047923890E-01 A.U. after 11 cycles Convg = 0.3740D-08 -V/T = 0.9989 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 8 -0.000009460 -0.000001060 0.000008397 2 6 0.000000102 -0.000001728 0.000004752 3 8 -0.000002359 -0.000002071 0.000002156 4 6 -0.000003237 -0.000000685 -0.000006107 5 8 -0.000000294 0.000000826 0.000002103 6 6 0.000008997 0.000016567 -0.000006808 7 1 -0.000001443 0.000004344 -0.000002127 8 6 0.000013367 -0.000012039 -0.000001583 9 1 -0.000000515 -0.000003052 -0.000003094 10 6 0.000010556 0.000009826 -0.000019432 11 6 -0.000014194 0.000012539 0.000048052 12 1 -0.000006511 0.000004791 0.000000401 13 1 -0.000000391 0.000006059 0.000000131 14 6 0.000000878 0.000017001 -0.000007383 15 1 0.000003313 0.000001305 0.000000596 16 1 0.000000136 0.000003738 0.000000146 17 6 0.000004985 -0.000009215 -0.000004121 18 1 0.000000509 -0.000003294 0.000001208 19 1 0.000000197 -0.000000292 -0.000003767 20 6 0.000000588 -0.000001693 -0.000029081 21 1 0.000007105 -0.000000047 -0.000003604 22 6 -0.000014703 -0.000040805 0.000015245 23 1 0.000002375 -0.000001017 0.000003922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048052 RMS 0.000010738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038166 RMS 0.000005425 Search for a saddle point. Step number 28 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 4 6 7 8 9 10 11 12 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07162 0.00060 0.00390 0.00744 0.00982 Eigenvalues --- 0.01338 0.01545 0.01809 0.02130 0.02491 Eigenvalues --- 0.02701 0.03019 0.03286 0.03545 0.03754 Eigenvalues --- 0.04073 0.04156 0.04808 0.05106 0.05308 Eigenvalues --- 0.06196 0.06915 0.07260 0.07425 0.08130 Eigenvalues --- 0.08281 0.08684 0.08984 0.09761 0.10841 Eigenvalues --- 0.11293 0.12927 0.13107 0.14853 0.15010 Eigenvalues --- 0.15775 0.20241 0.22981 0.25009 0.25273 Eigenvalues --- 0.27959 0.30141 0.31059 0.31128 0.31335 Eigenvalues --- 0.31500 0.31824 0.33365 0.33470 0.33607 Eigenvalues --- 0.33708 0.33833 0.34188 0.34299 0.34574 Eigenvalues --- 0.35904 0.41662 0.43176 0.45960 0.57273 Eigenvalues --- 0.62733 0.94906 1.02436 Eigenvectors required to have negative eigenvalues: R9 R11 R8 D18 D20 1 -0.57286 -0.56943 0.15168 -0.13521 0.13135 R14 R17 D73 D12 D57 1 0.12995 0.12828 -0.11731 0.11570 0.11475 RFO step: Lambda0=2.244732178D-14 Lambda=-1.92419819D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015638 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R2 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.81425 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R5 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R6 2.81426 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R7 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R8 2.66163 0.00002 0.00000 0.00003 0.00003 2.66166 R9 4.08640 0.00000 0.00000 -0.00004 -0.00004 4.08637 R10 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R11 4.08627 0.00000 0.00000 0.00001 0.00001 4.08628 R12 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R13 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81670 R14 2.63254 -0.00003 0.00000 -0.00005 -0.00005 2.63249 R15 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R16 2.81672 -0.00001 0.00000 -0.00003 -0.00003 2.81670 R17 2.63241 0.00004 0.00000 0.00007 0.00007 2.63248 R18 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R19 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R20 2.87796 0.00002 0.00000 0.00003 0.00003 2.87798 R21 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R22 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R23 2.07988 0.00001 0.00000 0.00001 0.00001 2.07989 R24 2.64037 0.00002 0.00000 0.00004 0.00004 2.64040 R25 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.88432 0.00001 0.00000 0.00001 0.00001 1.88433 A2 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A3 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A4 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A5 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A6 1.90273 -0.00001 0.00000 -0.00001 -0.00001 1.90272 A7 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A8 2.10333 0.00000 0.00000 -0.00003 -0.00003 2.10330 A9 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A10 1.74557 0.00001 0.00000 0.00011 0.00011 1.74568 A11 2.20168 0.00000 0.00000 0.00004 0.00004 2.20172 A12 1.54676 0.00000 0.00000 -0.00004 -0.00004 1.54672 A13 1.87761 0.00000 0.00000 -0.00005 -0.00005 1.87756 A14 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A15 2.10328 0.00000 0.00000 0.00000 0.00000 2.10329 A16 1.74576 0.00000 0.00000 -0.00010 -0.00010 1.74566 A17 2.20167 0.00000 0.00000 0.00003 0.00003 2.20171 A18 1.87754 0.00000 0.00000 0.00005 0.00005 1.87758 A19 1.54679 0.00000 0.00000 -0.00003 -0.00003 1.54675 A20 1.71114 0.00000 0.00000 -0.00001 -0.00001 1.71113 A21 1.65513 0.00000 0.00000 0.00007 0.00007 1.65519 A22 1.68861 0.00001 0.00000 0.00002 0.00002 1.68863 A23 2.02907 0.00000 0.00000 -0.00001 -0.00001 2.02906 A24 2.09390 0.00000 0.00000 0.00002 0.00002 2.09391 A25 2.09306 0.00000 0.00000 -0.00004 -0.00004 2.09302 A26 1.71100 0.00000 0.00000 0.00010 0.00010 1.71110 A27 1.65519 0.00000 0.00000 -0.00001 -0.00001 1.65519 A28 1.68860 0.00000 0.00000 0.00000 0.00000 1.68861 A29 2.02912 0.00000 0.00000 -0.00005 -0.00005 2.02907 A30 2.09393 0.00000 0.00000 0.00000 0.00000 2.09392 A31 2.09301 0.00000 0.00000 0.00002 0.00002 2.09303 A32 1.92133 0.00000 0.00000 -0.00003 -0.00003 1.92130 A33 1.87544 0.00000 0.00000 0.00002 0.00002 1.87546 A34 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98200 A35 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A36 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91890 A37 1.90374 0.00000 0.00000 0.00003 0.00003 1.90378 A38 1.98198 0.00001 0.00000 0.00001 0.00001 1.98199 A39 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A40 1.87550 0.00000 0.00000 -0.00004 -0.00004 1.87546 A41 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A42 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90378 A43 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 A44 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A45 2.06326 0.00000 0.00000 0.00000 0.00000 2.06327 A46 2.10016 0.00000 0.00000 -0.00003 -0.00003 2.10013 A47 2.06329 0.00000 0.00000 -0.00002 -0.00002 2.06326 A48 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A49 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 D1 3.12437 0.00000 0.00000 -0.00001 -0.00001 3.12436 D2 -0.00920 0.00000 0.00000 0.00000 0.00000 -0.00920 D3 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D4 0.00924 0.00000 0.00000 -0.00003 -0.00003 0.00921 D5 2.68734 0.00000 0.00000 0.00003 0.00003 2.68737 D6 0.00562 0.00000 0.00000 0.00003 0.00003 0.00565 D7 -1.94924 0.00000 0.00000 0.00004 0.00004 -1.94920 D8 -0.44411 0.00000 0.00000 0.00004 0.00004 -0.44407 D9 -3.12584 0.00000 0.00000 0.00004 0.00004 -3.12580 D10 1.20249 0.00000 0.00000 0.00005 0.00005 1.20254 D11 -0.00572 0.00000 0.00000 0.00005 0.00005 -0.00567 D12 -2.68732 0.00000 0.00000 -0.00004 -0.00004 -2.68735 D13 1.94913 0.00000 0.00000 0.00006 0.00006 1.94919 D14 3.12576 0.00000 0.00000 0.00001 0.00001 3.12577 D15 0.44416 0.00000 0.00000 -0.00008 -0.00008 0.44408 D16 -1.20258 0.00000 0.00000 0.00002 0.00002 -1.20256 D17 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D18 2.64822 0.00000 0.00000 0.00004 0.00004 2.64826 D19 -1.86263 0.00000 0.00000 0.00004 0.00004 -1.86258 D20 -2.64825 0.00000 0.00000 -0.00002 -0.00002 -2.64827 D21 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00003 D22 1.77224 0.00000 0.00000 0.00007 0.00007 1.77231 D23 1.86257 0.00000 0.00000 0.00005 0.00005 1.86262 D24 -1.77246 0.00000 0.00000 0.00014 0.00014 -1.77232 D25 -0.00012 0.00000 0.00000 0.00015 0.00015 0.00002 D26 -1.18020 0.00000 0.00000 -0.00011 -0.00011 -1.18031 D27 3.05378 0.00000 0.00000 -0.00007 -0.00007 3.05371 D28 0.94304 0.00000 0.00000 -0.00009 -0.00009 0.94295 D29 0.92750 0.00000 0.00000 -0.00014 -0.00014 0.92735 D30 -1.12171 0.00000 0.00000 -0.00011 -0.00011 -1.12181 D31 3.05074 0.00000 0.00000 -0.00012 -0.00012 3.05061 D32 -3.12717 0.00000 0.00000 -0.00013 -0.00013 -3.12730 D33 1.10681 0.00000 0.00000 -0.00009 -0.00009 1.10672 D34 -1.00393 0.00000 0.00000 -0.00011 -0.00011 -1.00404 D35 1.18033 0.00000 0.00000 -0.00006 -0.00006 1.18027 D36 -3.05370 0.00000 0.00000 -0.00005 -0.00005 -3.05375 D37 -0.94292 0.00000 0.00000 -0.00008 -0.00008 -0.94299 D38 3.12733 0.00000 0.00000 -0.00008 -0.00008 3.12726 D39 -1.10669 0.00000 0.00000 -0.00007 -0.00007 -1.10676 D40 1.00409 0.00001 0.00000 -0.00009 -0.00009 1.00399 D41 -0.92735 0.00000 0.00000 -0.00004 -0.00004 -0.92739 D42 1.12182 0.00000 0.00000 -0.00004 -0.00004 1.12178 D43 -3.05059 0.00000 0.00000 -0.00006 -0.00006 -3.05065 D44 1.19473 0.00000 0.00000 -0.00028 -0.00028 1.19446 D45 -0.96518 0.00000 0.00000 -0.00030 -0.00030 -0.96548 D46 -2.98137 0.00000 0.00000 -0.00031 -0.00031 -2.98168 D47 2.96508 0.00000 0.00000 -0.00025 -0.00025 2.96483 D48 0.80517 0.00000 0.00000 -0.00028 -0.00028 0.80489 D49 -1.21102 0.00000 0.00000 -0.00029 -0.00029 -1.21131 D50 -0.56189 0.00000 0.00000 -0.00033 -0.00033 -0.56222 D51 -2.72180 -0.00001 0.00000 -0.00035 -0.00035 -2.72216 D52 1.54519 0.00000 0.00000 -0.00036 -0.00036 1.54483 D53 -1.14985 0.00000 0.00000 -0.00001 -0.00001 -1.14985 D54 1.82227 0.00000 0.00000 -0.00011 -0.00011 1.82216 D55 -2.95361 0.00000 0.00000 -0.00001 -0.00001 -2.95362 D56 0.01851 0.00000 0.00000 -0.00011 -0.00011 0.01839 D57 0.58771 0.00000 0.00000 0.00007 0.00007 0.58779 D58 -2.72336 0.00000 0.00000 -0.00003 -0.00003 -2.72339 D59 0.96577 0.00000 0.00000 -0.00030 -0.00030 0.96547 D60 2.98197 0.00000 0.00000 -0.00030 -0.00030 2.98167 D61 -1.19421 0.00000 0.00000 -0.00025 -0.00025 -1.19446 D62 -0.80447 0.00000 0.00000 -0.00039 -0.00039 -0.80486 D63 1.21173 0.00000 0.00000 -0.00040 -0.00040 1.21133 D64 -2.96445 0.00000 0.00000 -0.00035 -0.00035 -2.96480 D65 2.72241 0.00000 0.00000 -0.00029 -0.00029 2.72212 D66 -1.54457 0.00000 0.00000 -0.00029 -0.00029 -1.54487 D67 0.56243 0.00000 0.00000 -0.00025 -0.00025 0.56218 D68 -1.82229 0.00000 0.00000 0.00013 0.00013 -1.82216 D69 1.14986 0.00000 0.00000 -0.00001 -0.00001 1.14986 D70 -0.01869 0.00000 0.00000 0.00025 0.00025 -0.01845 D71 2.95346 0.00000 0.00000 0.00011 0.00011 2.95358 D72 2.72327 0.00000 0.00000 0.00013 0.00013 2.72340 D73 -0.58776 0.00000 0.00000 0.00000 0.00000 -0.58776 D74 -0.00035 0.00000 0.00000 0.00037 0.00037 0.00002 D75 2.16088 0.00000 0.00000 0.00039 0.00039 2.16127 D76 -2.09144 0.00000 0.00000 0.00042 0.00042 -2.09101 D77 -2.16165 0.00000 0.00000 0.00043 0.00043 -2.16122 D78 -0.00042 0.00000 0.00000 0.00044 0.00044 0.00002 D79 2.03045 0.00000 0.00000 0.00048 0.00048 2.03093 D80 2.09065 0.00000 0.00000 0.00041 0.00041 2.09105 D81 -2.03131 0.00000 0.00000 0.00043 0.00043 -2.03088 D82 -0.00044 0.00000 0.00000 0.00046 0.00046 0.00002 D83 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D84 -2.97291 0.00000 0.00000 0.00019 0.00019 -2.97273 D85 2.97277 0.00000 0.00000 -0.00005 -0.00005 2.97272 D86 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-9.621017D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,4) 1.409 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4892 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2206 -DE/DX = 0.0 ! ! R6 R(4,8) 1.4892 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R8 R(6,8) 1.4085 -DE/DX = 0.0 ! ! R9 R(6,11) 2.1624 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0929 -DE/DX = 0.0 ! ! R11 R(8,10) 2.1624 -DE/DX = 0.0 ! ! R12 R(10,13) 1.1024 -DE/DX = 0.0 ! ! R13 R(10,17) 1.4905 -DE/DX = 0.0 ! ! R14 R(10,22) 1.3931 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1024 -DE/DX = 0.0 ! ! R16 R(11,14) 1.4905 -DE/DX = 0.0 ! ! R17 R(11,20) 1.393 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1224 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1261 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5229 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1224 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1261 -DE/DX = 0.0 ! ! R23 R(20,21) 1.1006 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3972 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.9635 -DE/DX = 0.0 ! ! A2 A(1,2,3) 116.2178 -DE/DX = 0.0 ! ! A3 A(1,2,6) 109.0179 -DE/DX = 0.0 ! ! A4 A(3,2,6) 134.7622 -DE/DX = 0.0 ! ! A5 A(1,4,5) 116.2179 -DE/DX = 0.0 ! ! A6 A(1,4,8) 109.0186 -DE/DX = 0.0 ! ! A7 A(5,4,8) 134.7613 -DE/DX = 0.0 ! ! A8 A(2,6,7) 120.512 -DE/DX = 0.0 ! ! A9 A(2,6,8) 106.9993 -DE/DX = 0.0 ! ! A10 A(2,6,11) 100.0136 -DE/DX = 0.0 ! ! A11 A(7,6,8) 126.1467 -DE/DX = 0.0 ! ! A12 A(7,6,11) 88.6228 -DE/DX = 0.0 ! ! A13 A(8,6,11) 107.5793 -DE/DX = 0.0 ! ! A14 A(4,8,6) 106.998 -DE/DX = 0.0 ! ! A15 A(4,8,9) 120.5093 -DE/DX = 0.0 ! ! A16 A(4,8,10) 100.0249 -DE/DX = 0.0 ! ! A17 A(6,8,9) 126.1466 -DE/DX = 0.0 ! ! A18 A(6,8,10) 107.5751 -DE/DX = 0.0 ! ! A19 A(9,8,10) 88.6243 -DE/DX = 0.0 ! ! A20 A(8,10,13) 98.041 -DE/DX = 0.0 ! ! A21 A(8,10,17) 94.8318 -DE/DX = 0.0 ! ! A22 A(8,10,22) 96.7505 -DE/DX = 0.0 ! ! A23 A(13,10,17) 116.2572 -DE/DX = 0.0 ! ! A24 A(13,10,22) 119.9715 -DE/DX = 0.0 ! ! A25 A(17,10,22) 119.9233 -DE/DX = 0.0 ! ! A26 A(6,11,12) 98.0332 -DE/DX = 0.0 ! ! A27 A(6,11,14) 94.8356 -DE/DX = 0.0 ! ! A28 A(6,11,20) 96.7499 -DE/DX = 0.0 ! ! A29 A(12,11,14) 116.26 -DE/DX = 0.0 ! ! A30 A(12,11,20) 119.9732 -DE/DX = 0.0 ! ! A31 A(14,11,20) 119.9207 -DE/DX = 0.0 ! ! A32 A(11,14,15) 110.084 -DE/DX = 0.0 ! ! A33 A(11,14,16) 107.4548 -DE/DX = 0.0 ! ! A34 A(11,14,17) 113.561 -DE/DX = 0.0 ! ! A35 A(15,14,16) 106.4387 -DE/DX = 0.0 ! ! A36 A(15,14,17) 109.945 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.0765 -DE/DX = 0.0 ! ! A38 A(10,17,14) 113.5592 -DE/DX = 0.0 ! ! A39 A(10,17,18) 110.0828 -DE/DX = 0.0 ! ! A40 A(10,17,19) 107.4584 -DE/DX = 0.0 ! ! A41 A(14,17,18) 109.9438 -DE/DX = 0.0 ! ! A42 A(14,17,19) 109.079 -DE/DX = 0.0 ! ! A43 A(18,17,19) 106.4371 -DE/DX = 0.0 ! ! A44 A(11,20,21) 120.7312 -DE/DX = 0.0 ! ! A45 A(11,20,22) 118.2161 -DE/DX = 0.0 ! ! A46 A(21,20,22) 120.3301 -DE/DX = 0.0 ! ! A47 A(10,22,20) 118.2177 -DE/DX = 0.0 ! ! A48 A(10,22,23) 120.7312 -DE/DX = 0.0 ! ! A49 A(20,22,23) 120.3281 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 179.013 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -0.527 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -179.0121 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 0.5293 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 153.9735 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 0.3217 -DE/DX = 0.0 ! ! D7 D(1,2,6,11) -111.6835 -DE/DX = 0.0 ! ! D8 D(3,2,6,7) -25.4454 -DE/DX = 0.0 ! ! D9 D(3,2,6,8) -179.0972 -DE/DX = 0.0 ! ! D10 D(3,2,6,11) 68.8977 -DE/DX = 0.0 ! ! D11 D(1,4,8,6) -0.3278 -DE/DX = 0.0 ! ! D12 D(1,4,8,9) -153.9719 -DE/DX = 0.0 ! ! D13 D(1,4,8,10) 111.6769 -DE/DX = 0.0 ! ! D14 D(5,4,8,6) 179.0927 -DE/DX = 0.0 ! ! D15 D(5,4,8,9) 25.4487 -DE/DX = 0.0 ! ! D16 D(5,4,8,10) -68.9026 -DE/DX = 0.0 ! ! D17 D(2,6,8,4) 0.0036 -DE/DX = 0.0 ! ! D18 D(2,6,8,9) 151.7319 -DE/DX = 0.0 ! ! D19 D(2,6,8,10) -106.7207 -DE/DX = 0.0 ! ! D20 D(7,6,8,4) -151.7338 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) -0.0056 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) 101.5419 -DE/DX = 0.0 ! ! D23 D(11,6,8,4) 106.7173 -DE/DX = 0.0 ! ! D24 D(11,6,8,9) -101.5544 -DE/DX = 0.0 ! ! D25 D(11,6,8,10) -0.0069 -DE/DX = 0.0 ! ! D26 D(2,6,11,12) -67.6206 -DE/DX = 0.0 ! ! D27 D(2,6,11,14) 174.9688 -DE/DX = 0.0 ! ! D28 D(2,6,11,20) 54.0322 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) 53.1416 -DE/DX = 0.0 ! ! D30 D(7,6,11,14) -64.269 -DE/DX = 0.0 ! ! D31 D(7,6,11,20) 174.7944 -DE/DX = 0.0 ! ! D32 D(8,6,11,12) -179.1739 -DE/DX = 0.0 ! ! D33 D(8,6,11,14) 63.4154 -DE/DX = 0.0 ! ! D34 D(8,6,11,20) -57.5211 -DE/DX = 0.0 ! ! D35 D(4,8,10,13) 67.6278 -DE/DX = 0.0 ! ! D36 D(4,8,10,17) -174.9639 -DE/DX = 0.0 ! ! D37 D(4,8,10,22) -54.0253 -DE/DX = 0.0 ! ! D38 D(6,8,10,13) 179.183 -DE/DX = 0.0 ! ! D39 D(6,8,10,17) -63.4086 -DE/DX = 0.0 ! ! D40 D(6,8,10,22) 57.53 -DE/DX = 0.0 ! ! D41 D(9,8,10,13) -53.133 -DE/DX = 0.0 ! ! D42 D(9,8,10,17) 64.2754 -DE/DX = 0.0 ! ! D43 D(9,8,10,22) -174.786 -DE/DX = 0.0 ! ! D44 D(8,10,17,14) 68.4532 -DE/DX = 0.0 ! ! D45 D(8,10,17,18) -55.3005 -DE/DX = 0.0 ! ! D46 D(8,10,17,19) -170.8197 -DE/DX = 0.0 ! ! D47 D(13,10,17,14) 169.8868 -DE/DX = 0.0 ! ! D48 D(13,10,17,18) 46.133 -DE/DX = 0.0 ! ! D49 D(13,10,17,19) -69.3862 -DE/DX = 0.0 ! ! D50 D(22,10,17,14) -32.1941 -DE/DX = 0.0 ! ! D51 D(22,10,17,18) -155.9478 -DE/DX = 0.0 ! ! D52 D(22,10,17,19) 88.533 -DE/DX = 0.0 ! ! D53 D(8,10,22,20) -65.8814 -DE/DX = 0.0 ! ! D54 D(8,10,22,23) 104.4082 -DE/DX = 0.0 ! ! D55 D(13,10,22,20) -169.2293 -DE/DX = 0.0 ! ! D56 D(13,10,22,23) 1.0604 -DE/DX = 0.0 ! ! D57 D(17,10,22,20) 33.6735 -DE/DX = 0.0 ! ! D58 D(17,10,22,23) -156.0368 -DE/DX = 0.0 ! ! D59 D(6,11,14,15) 55.3344 -DE/DX = 0.0 ! ! D60 D(6,11,14,16) 170.8542 -DE/DX = 0.0 ! ! D61 D(6,11,14,17) -68.4233 -DE/DX = 0.0 ! ! D62 D(12,11,14,15) -46.0928 -DE/DX = 0.0 ! ! D63 D(12,11,14,16) 69.427 -DE/DX = 0.0 ! ! D64 D(12,11,14,17) -169.8505 -DE/DX = 0.0 ! ! D65 D(20,11,14,15) 155.9827 -DE/DX = 0.0 ! ! D66 D(20,11,14,16) -88.4975 -DE/DX = 0.0 ! ! D67 D(20,11,14,17) 32.2251 -DE/DX = 0.0 ! ! D68 D(6,11,20,21) -104.4097 -DE/DX = 0.0 ! ! D69 D(6,11,20,22) 65.8824 -DE/DX = 0.0 ! ! D70 D(12,11,20,21) -1.071 -DE/DX = 0.0 ! ! D71 D(12,11,20,22) 169.221 -DE/DX = 0.0 ! ! D72 D(14,11,20,21) 156.0319 -DE/DX = 0.0 ! ! D73 D(14,11,20,22) -33.676 -DE/DX = 0.0 ! ! D74 D(11,14,17,10) -0.0201 -DE/DX = 0.0 ! ! D75 D(11,14,17,18) 123.8093 -DE/DX = 0.0 ! ! D76 D(11,14,17,19) -119.8305 -DE/DX = 0.0 ! ! D77 D(15,14,17,10) -123.8534 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) -0.024 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) 116.3362 -DE/DX = 0.0 ! ! D80 D(16,14,17,10) 119.7852 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) -116.3855 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) -0.0252 -DE/DX = 0.0 ! ! D83 D(11,20,22,10) -0.0052 -DE/DX = 0.0 ! ! D84 D(11,20,22,23) -170.3355 -DE/DX = 0.0 ! ! D85 D(21,20,22,10) 170.3272 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) -0.003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.142704 -0.000123 -0.267139 2 6 0 1.463511 1.140058 0.206009 3 8 0 1.940168 2.219643 -0.105577 4 6 0 1.463676 -1.139167 0.208975 5 8 0 1.940496 -2.219490 -0.099782 6 6 0 0.288841 0.705636 1.011777 7 1 0 -0.116077 1.351281 1.795147 8 6 0 0.288906 -0.702836 1.013568 9 1 0 -0.115880 -1.346525 1.798623 10 6 0 -1.316487 -1.357489 -0.278695 11 6 0 -1.316471 1.357026 -0.282355 12 1 0 -1.164312 2.444149 -0.181320 13 1 0 -1.164500 -2.444391 -0.174919 14 6 0 -2.399333 0.762353 0.551612 15 1 0 -2.330595 1.146809 1.603899 16 1 0 -3.381747 1.129695 0.141655 17 6 0 -2.399182 -0.760594 0.553881 18 1 0 -2.329927 -1.141876 1.607293 19 1 0 -3.381686 -1.129394 0.145462 20 6 0 -0.880556 0.696880 -1.428947 21 1 0 -0.398807 1.251575 -2.248464 22 6 0 -0.880611 -0.700341 -1.427103 23 1 0 -0.398936 -1.257206 -2.245200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408967 0.000000 3 O 2.234835 1.220570 0.000000 4 C 1.408966 2.279227 3.406992 0.000000 5 O 2.234835 3.406991 4.439137 1.220568 0.000000 6 C 2.360197 1.489239 2.503512 2.329812 3.538346 7 H 3.343861 2.250571 2.931713 3.348715 4.535489 8 C 2.360208 2.329830 3.538366 1.489241 2.503506 9 H 3.343856 3.348730 4.535511 2.250550 2.931670 10 C 3.715989 3.768431 4.840624 2.831041 3.373870 11 C 3.715908 2.830879 3.373582 3.768501 4.840727 12 H 4.113172 2.959076 3.113509 4.460808 5.603215 13 H 4.113459 4.460922 5.603301 2.959441 3.114037 14 C 4.677801 3.896622 4.624592 4.319261 5.305640 15 H 4.982634 4.043437 4.723631 4.644135 5.698835 16 H 5.653597 4.845697 5.438005 5.350738 6.292981 17 C 4.677726 4.319015 5.305342 3.896659 4.624766 18 H 4.982120 4.643381 5.698021 4.043108 4.723544 19 H 5.653704 5.350702 6.292948 4.845788 5.438205 20 C 3.312961 2.892082 3.467939 3.398424 4.269688 21 H 3.457119 3.083035 3.316614 3.901730 4.705047 22 C 3.313043 3.398387 4.269606 2.892231 3.468176 23 H 3.457299 3.901796 4.705091 3.083218 3.316890 6 7 8 9 10 6 C 0.000000 7 H 1.092925 0.000000 8 C 1.408473 2.234787 0.000000 9 H 2.234791 2.697809 1.092931 0.000000 10 C 2.915284 3.616523 2.162360 2.399339 0.000000 11 C 2.162432 2.399373 2.915421 3.616777 2.714517 12 H 2.560774 2.489895 3.666485 4.403248 3.805928 13 H 3.666486 4.403122 2.560841 2.489936 1.102373 14 C 2.727865 2.665797 3.096257 3.349113 2.521051 15 H 2.721523 2.232145 3.260592 3.340598 3.293036 16 H 3.796072 3.667116 4.194294 4.420758 3.260074 17 C 3.095960 3.348630 2.727722 2.665739 1.490536 18 H 3.259737 3.339499 2.720947 2.231702 2.151860 19 H 4.194115 4.420340 3.795893 3.666820 2.120609 20 C 2.706418 3.377492 3.048398 3.895824 2.394483 21 H 3.376401 4.054709 3.864392 4.817581 3.395488 22 C 3.048364 3.895710 2.706410 3.377525 1.393080 23 H 3.864413 4.817533 3.376393 4.054702 2.172349 11 12 13 14 15 11 C 0.000000 12 H 1.102360 0.000000 13 H 3.805970 4.888545 0.000000 14 C 1.490545 2.211538 3.512246 0.000000 15 H 2.151881 2.496059 4.173810 1.122426 0.000000 16 H 2.120573 2.597907 4.217879 1.126119 1.800937 17 C 2.521084 3.512236 2.211507 1.522949 2.178400 18 H 3.292776 4.173412 2.496206 2.178387 2.288687 19 H 3.260433 4.218263 2.597648 2.169950 2.900505 20 C 1.393014 2.165650 3.394230 2.496714 3.391637 21 H 2.172283 2.506256 4.306512 3.475898 4.310856 22 C 2.394406 3.394154 2.165703 2.891592 3.834239 23 H 3.395415 4.306441 2.506305 3.987777 4.932156 16 17 18 19 20 16 H 0.000000 17 C 2.169921 0.000000 18 H 2.900768 1.122430 0.000000 19 H 2.259092 1.126114 1.800916 0.000000 20 C 2.984975 2.891723 3.834117 3.474146 0.000000 21 H 3.824325 3.987914 4.932007 4.505270 1.100626 22 C 3.473574 2.496795 3.391611 2.985368 1.397222 23 H 4.504613 3.475984 4.310885 3.824709 2.171792 21 22 23 21 H 0.000000 22 C 2.171807 0.000000 23 H 2.508783 1.100633 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154874 -0.000167 0.218493 2 6 0 1.466826 -1.139684 -0.243327 3 8 0 1.949190 -2.219705 0.057782 4 6 0 1.467083 1.139544 -0.243229 5 8 0 1.949698 2.219432 0.057956 6 6 0 0.277233 -0.704130 -1.026267 7 1 0 -0.142395 -1.348704 -1.802748 8 6 0 0.277355 0.704343 -1.026164 9 1 0 -0.142088 1.349105 -1.802597 10 6 0 -1.303399 1.357319 0.296955 11 6 0 -1.303490 -1.357198 0.296961 12 1 0 -1.153330 -2.444190 0.191618 13 1 0 -1.153320 2.444354 0.191800 14 6 0 -2.401812 -0.761360 -0.515684 15 1 0 -2.352909 -1.144401 -1.569595 16 1 0 -3.376364 -1.129215 -0.087811 17 6 0 -2.401605 0.761588 -0.515907 18 1 0 -2.352156 1.144286 -1.569921 19 1 0 -3.376227 1.129877 -0.088579 20 6 0 -0.846038 -0.698614 1.436036 21 1 0 -0.348991 -1.254431 2.245597 22 6 0 -0.846036 0.698608 1.436073 23 1 0 -0.349019 1.254352 2.245712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577967 0.8581163 0.6509680 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18302 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258661 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.678883 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.265270 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678890 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.265262 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206913 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826731 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206871 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826734 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083426 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083418 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861271 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861277 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140038 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909894 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900625 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140033 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909902 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900623 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150363 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847282 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150346 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847287 Mulliken atomic charges: 1 1 O -0.258661 2 C 0.321117 3 O -0.265270 4 C 0.321110 5 O -0.265262 6 C -0.206913 7 H 0.173269 8 C -0.206871 9 H 0.173266 10 C -0.083426 11 C -0.083418 12 H 0.138729 13 H 0.138723 14 C -0.140038 15 H 0.090106 16 H 0.099375 17 C -0.140033 18 H 0.090098 19 H 0.099377 20 C -0.150363 21 H 0.152718 22 C -0.150346 23 H 0.152713 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258661 2 C 0.321117 3 O -0.265270 4 C 0.321110 5 O -0.265262 6 C -0.033644 8 C -0.033605 10 C 0.055298 11 C 0.055312 14 C 0.049443 17 C 0.049442 20 C 0.002355 22 C 0.002368 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0007 Z= -1.9279 Tot= 6.1662 N-N= 4.686236019219D+02 E-N=-8.394505757337D+02 KE=-4.711709876190D+01 1|1|UNPC-CHWS-264|FTS|RAM1|ZDO|C10H10O3|HL3010|06-Dec-2012|0||# opt=(t s,modredundant,noeigen) freq am1 geom=connectivity||Title Card Require d||0,1|O,2.1427037058,-0.000123458,-0.2671393505|C,1.4635108699,1.1400 583353,0.2060091333|O,1.940167968,2.2196427971,-0.1055765323|C,1.46367 60603,-1.139167148,0.2089753982|O,1.9404963543,-2.2194904158,-0.099781 5281|C,0.2888413607,0.7056359295,1.011776685|H,-0.1160770678,1.3512814 09,1.7951465854|C,0.2889059111,-0.7028355601,1.0135684486|H,-0.1158799 644,-1.3465251013,1.7986228883|C,-1.3164869649,-1.357489224,-0.2786950 474|C,-1.3164709204,1.3570256486,-0.2823552222|H,-1.1643121475,2.44414 88875,-0.1813196838|H,-1.1644998044,-2.4443914914,-0.1749186041|C,-2.3 99332631,0.7623533154,0.5516117357|H,-2.3305948017,1.1468088311,1.6038 990464|H,-3.3817474885,1.1296951164,0.1416549514|C,-2.3991821993,-0.76 05935644,0.5538812291|H,-2.3299270758,-1.1418759833,1.6072927461|H,-3. 381685502,-1.1293938171,0.1454623406|C,-0.880556253,0.6968800609,-1.42 8947156|H,-0.3988070093,1.2515746139,-2.2484642704|C,-0.8806110837,-0. 7003410611,-1.4271029076|H,-0.3989359766,-1.2572064202,-2.2452003757|| Version=EM64W-G09RevC.01|State=1-A|HF=-0.0515048|RMSD=3.740e-009|RMSF= 1.074e-005|Dipole=-2.2896809,0.0009019,0.8017008|PG=C01 [X(C10H10O3)]| |@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 19:55:53 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\yr 3\computational lab\Module_3\Diels Alder\transition state\Endo\Endo_guess_TS_AM1_3-21G_opt_frozen_2nd.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,2.1427037058,-0.000123458,-0.2671393505 C,0,1.4635108699,1.1400583353,0.2060091333 O,0,1.940167968,2.2196427971,-0.1055765323 C,0,1.4636760603,-1.139167148,0.2089753982 O,0,1.9404963543,-2.2194904158,-0.0997815281 C,0,0.2888413607,0.7056359295,1.011776685 H,0,-0.1160770678,1.351281409,1.7951465854 C,0,0.2889059111,-0.7028355601,1.0135684486 H,0,-0.1158799644,-1.3465251013,1.7986228883 C,0,-1.3164869649,-1.357489224,-0.2786950474 C,0,-1.3164709204,1.3570256486,-0.2823552222 H,0,-1.1643121475,2.4441488875,-0.1813196838 H,0,-1.1644998044,-2.4443914914,-0.1749186041 C,0,-2.399332631,0.7623533154,0.5516117357 H,0,-2.3305948017,1.1468088311,1.6038990464 H,0,-3.3817474885,1.1296951164,0.1416549514 C,0,-2.3991821993,-0.7605935644,0.5538812291 H,0,-2.3299270758,-1.1418759833,1.6072927461 H,0,-3.381685502,-1.1293938171,0.1454623406 C,0,-0.880556253,0.6968800609,-1.428947156 H,0,-0.3988070093,1.2515746139,-2.2484642704 C,0,-0.8806110837,-0.7003410611,-1.4271029076 H,0,-0.3989359766,-1.2572064202,-2.2452003757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.409 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.4892 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.2206 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.4892 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.4085 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.1624 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.1024 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.4905 calculate D2E/DX2 analytically ! ! R14 R(10,22) 1.3931 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.4905 calculate D2E/DX2 analytically ! ! R17 R(11,20) 1.393 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1224 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5229 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1224 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1261 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.1006 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3972 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1006 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.9635 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 116.2178 calculate D2E/DX2 analytically ! ! A3 A(1,2,6) 109.0179 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 134.7622 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 116.2179 calculate D2E/DX2 analytically ! ! A6 A(1,4,8) 109.0186 calculate D2E/DX2 analytically ! ! A7 A(5,4,8) 134.7613 calculate D2E/DX2 analytically ! ! A8 A(2,6,7) 120.512 calculate D2E/DX2 analytically ! ! A9 A(2,6,8) 106.9993 calculate D2E/DX2 analytically ! ! A10 A(2,6,11) 100.0136 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 126.1467 calculate D2E/DX2 analytically ! ! A12 A(7,6,11) 88.6228 calculate D2E/DX2 analytically ! ! A13 A(8,6,11) 107.5793 calculate D2E/DX2 analytically ! ! A14 A(4,8,6) 106.998 calculate D2E/DX2 analytically ! ! A15 A(4,8,9) 120.5093 calculate D2E/DX2 analytically ! ! A16 A(4,8,10) 100.0249 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 126.1466 calculate D2E/DX2 analytically ! ! A18 A(6,8,10) 107.5751 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 88.6243 calculate D2E/DX2 analytically ! ! A20 A(8,10,13) 98.041 calculate D2E/DX2 analytically ! ! A21 A(8,10,17) 94.8318 calculate D2E/DX2 analytically ! ! A22 A(8,10,22) 96.7505 calculate D2E/DX2 analytically ! ! A23 A(13,10,17) 116.2572 calculate D2E/DX2 analytically ! ! A24 A(13,10,22) 119.9715 calculate D2E/DX2 analytically ! ! A25 A(17,10,22) 119.9233 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 98.0332 calculate D2E/DX2 analytically ! ! A27 A(6,11,14) 94.8356 calculate D2E/DX2 analytically ! ! A28 A(6,11,20) 96.7499 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 116.26 calculate D2E/DX2 analytically ! ! A30 A(12,11,20) 119.9732 calculate D2E/DX2 analytically ! ! A31 A(14,11,20) 119.9207 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 110.084 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 107.4548 calculate D2E/DX2 analytically ! ! A34 A(11,14,17) 113.561 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 106.4387 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 109.945 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 109.0765 calculate D2E/DX2 analytically ! ! A38 A(10,17,14) 113.5592 calculate D2E/DX2 analytically ! ! A39 A(10,17,18) 110.0828 calculate D2E/DX2 analytically ! ! A40 A(10,17,19) 107.4584 calculate D2E/DX2 analytically ! ! A41 A(14,17,18) 109.9438 calculate D2E/DX2 analytically ! ! A42 A(14,17,19) 109.079 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 106.4371 calculate D2E/DX2 analytically ! ! A44 A(11,20,21) 120.7312 calculate D2E/DX2 analytically ! ! A45 A(11,20,22) 118.2161 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 120.3301 calculate D2E/DX2 analytically ! ! A47 A(10,22,20) 118.2177 calculate D2E/DX2 analytically ! ! A48 A(10,22,23) 120.7312 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 120.3281 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 179.013 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -0.527 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -179.0121 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 0.5293 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 153.9735 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 0.3217 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,11) -111.6835 calculate D2E/DX2 analytically ! ! D8 D(3,2,6,7) -25.4454 calculate D2E/DX2 analytically ! ! D9 D(3,2,6,8) -179.0972 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,11) 68.8977 calculate D2E/DX2 analytically ! ! D11 D(1,4,8,6) -0.3278 calculate D2E/DX2 analytically ! ! D12 D(1,4,8,9) -153.9719 calculate D2E/DX2 analytically ! ! D13 D(1,4,8,10) 111.6769 calculate D2E/DX2 analytically ! ! D14 D(5,4,8,6) 179.0927 calculate D2E/DX2 analytically ! ! D15 D(5,4,8,9) 25.4487 calculate D2E/DX2 analytically ! ! D16 D(5,4,8,10) -68.9026 calculate D2E/DX2 analytically ! ! D17 D(2,6,8,4) 0.0036 calculate D2E/DX2 analytically ! ! D18 D(2,6,8,9) 151.7319 calculate D2E/DX2 analytically ! ! D19 D(2,6,8,10) -106.7207 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,4) -151.7338 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) -0.0056 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,10) 101.5419 calculate D2E/DX2 analytically ! ! D23 D(11,6,8,4) 106.7173 calculate D2E/DX2 analytically ! ! D24 D(11,6,8,9) -101.5544 calculate D2E/DX2 analytically ! ! D25 D(11,6,8,10) -0.0069 calculate D2E/DX2 analytically ! ! D26 D(2,6,11,12) -67.6206 calculate D2E/DX2 analytically ! ! D27 D(2,6,11,14) 174.9688 calculate D2E/DX2 analytically ! ! D28 D(2,6,11,20) 54.0322 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,12) 53.1416 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,14) -64.269 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,20) 174.7944 calculate D2E/DX2 analytically ! ! D32 D(8,6,11,12) -179.1739 calculate D2E/DX2 analytically ! ! D33 D(8,6,11,14) 63.4154 calculate D2E/DX2 analytically ! ! D34 D(8,6,11,20) -57.5211 calculate D2E/DX2 analytically ! ! D35 D(4,8,10,13) 67.6278 calculate D2E/DX2 analytically ! ! D36 D(4,8,10,17) -174.9639 calculate D2E/DX2 analytically ! ! D37 D(4,8,10,22) -54.0253 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,13) 179.183 calculate D2E/DX2 analytically ! ! D39 D(6,8,10,17) -63.4086 calculate D2E/DX2 analytically ! ! D40 D(6,8,10,22) 57.53 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,13) -53.133 calculate D2E/DX2 analytically ! ! D42 D(9,8,10,17) 64.2754 calculate D2E/DX2 analytically ! ! D43 D(9,8,10,22) -174.786 calculate D2E/DX2 analytically ! ! D44 D(8,10,17,14) 68.4532 calculate D2E/DX2 analytically ! ! D45 D(8,10,17,18) -55.3005 calculate D2E/DX2 analytically ! ! D46 D(8,10,17,19) -170.8197 calculate D2E/DX2 analytically ! ! D47 D(13,10,17,14) 169.8868 calculate D2E/DX2 analytically ! ! D48 D(13,10,17,18) 46.133 calculate D2E/DX2 analytically ! ! D49 D(13,10,17,19) -69.3862 calculate D2E/DX2 analytically ! ! D50 D(22,10,17,14) -32.1941 calculate D2E/DX2 analytically ! ! D51 D(22,10,17,18) -155.9478 calculate D2E/DX2 analytically ! ! D52 D(22,10,17,19) 88.533 calculate D2E/DX2 analytically ! ! D53 D(8,10,22,20) -65.8814 calculate D2E/DX2 analytically ! ! D54 D(8,10,22,23) 104.4082 calculate D2E/DX2 analytically ! ! D55 D(13,10,22,20) -169.2293 calculate D2E/DX2 analytically ! ! D56 D(13,10,22,23) 1.0604 calculate D2E/DX2 analytically ! ! D57 D(17,10,22,20) 33.6735 calculate D2E/DX2 analytically ! ! D58 D(17,10,22,23) -156.0368 calculate D2E/DX2 analytically ! ! D59 D(6,11,14,15) 55.3344 calculate D2E/DX2 analytically ! ! D60 D(6,11,14,16) 170.8542 calculate D2E/DX2 analytically ! ! D61 D(6,11,14,17) -68.4233 calculate D2E/DX2 analytically ! ! D62 D(12,11,14,15) -46.0928 calculate D2E/DX2 analytically ! ! D63 D(12,11,14,16) 69.427 calculate D2E/DX2 analytically ! ! D64 D(12,11,14,17) -169.8505 calculate D2E/DX2 analytically ! ! D65 D(20,11,14,15) 155.9827 calculate D2E/DX2 analytically ! ! D66 D(20,11,14,16) -88.4975 calculate D2E/DX2 analytically ! ! D67 D(20,11,14,17) 32.2251 calculate D2E/DX2 analytically ! ! D68 D(6,11,20,21) -104.4097 calculate D2E/DX2 analytically ! ! D69 D(6,11,20,22) 65.8824 calculate D2E/DX2 analytically ! ! D70 D(12,11,20,21) -1.071 calculate D2E/DX2 analytically ! ! D71 D(12,11,20,22) 169.221 calculate D2E/DX2 analytically ! ! D72 D(14,11,20,21) 156.0319 calculate D2E/DX2 analytically ! ! D73 D(14,11,20,22) -33.676 calculate D2E/DX2 analytically ! ! D74 D(11,14,17,10) -0.0201 calculate D2E/DX2 analytically ! ! D75 D(11,14,17,18) 123.8093 calculate D2E/DX2 analytically ! ! D76 D(11,14,17,19) -119.8305 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,10) -123.8534 calculate D2E/DX2 analytically ! ! D78 D(15,14,17,18) -0.024 calculate D2E/DX2 analytically ! ! D79 D(15,14,17,19) 116.3362 calculate D2E/DX2 analytically ! ! D80 D(16,14,17,10) 119.7852 calculate D2E/DX2 analytically ! ! D81 D(16,14,17,18) -116.3855 calculate D2E/DX2 analytically ! ! D82 D(16,14,17,19) -0.0252 calculate D2E/DX2 analytically ! ! D83 D(11,20,22,10) -0.0052 calculate D2E/DX2 analytically ! ! D84 D(11,20,22,23) -170.3355 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,10) 170.3272 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) -0.003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.142704 -0.000123 -0.267139 2 6 0 1.463511 1.140058 0.206009 3 8 0 1.940168 2.219643 -0.105577 4 6 0 1.463676 -1.139167 0.208975 5 8 0 1.940496 -2.219490 -0.099782 6 6 0 0.288841 0.705636 1.011777 7 1 0 -0.116077 1.351281 1.795147 8 6 0 0.288906 -0.702836 1.013568 9 1 0 -0.115880 -1.346525 1.798623 10 6 0 -1.316487 -1.357489 -0.278695 11 6 0 -1.316471 1.357026 -0.282355 12 1 0 -1.164312 2.444149 -0.181320 13 1 0 -1.164500 -2.444391 -0.174919 14 6 0 -2.399333 0.762353 0.551612 15 1 0 -2.330595 1.146809 1.603899 16 1 0 -3.381747 1.129695 0.141655 17 6 0 -2.399182 -0.760594 0.553881 18 1 0 -2.329927 -1.141876 1.607293 19 1 0 -3.381686 -1.129394 0.145462 20 6 0 -0.880556 0.696880 -1.428947 21 1 0 -0.398807 1.251575 -2.248464 22 6 0 -0.880611 -0.700341 -1.427103 23 1 0 -0.398936 -1.257206 -2.245200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408967 0.000000 3 O 2.234835 1.220570 0.000000 4 C 1.408966 2.279227 3.406992 0.000000 5 O 2.234835 3.406991 4.439137 1.220568 0.000000 6 C 2.360197 1.489239 2.503512 2.329812 3.538346 7 H 3.343861 2.250571 2.931713 3.348715 4.535489 8 C 2.360208 2.329830 3.538366 1.489241 2.503506 9 H 3.343856 3.348730 4.535511 2.250550 2.931670 10 C 3.715989 3.768431 4.840624 2.831041 3.373870 11 C 3.715908 2.830879 3.373582 3.768501 4.840727 12 H 4.113172 2.959076 3.113509 4.460808 5.603215 13 H 4.113459 4.460922 5.603301 2.959441 3.114037 14 C 4.677801 3.896622 4.624592 4.319261 5.305640 15 H 4.982634 4.043437 4.723631 4.644135 5.698835 16 H 5.653597 4.845697 5.438005 5.350738 6.292981 17 C 4.677726 4.319015 5.305342 3.896659 4.624766 18 H 4.982120 4.643381 5.698021 4.043108 4.723544 19 H 5.653704 5.350702 6.292948 4.845788 5.438205 20 C 3.312961 2.892082 3.467939 3.398424 4.269688 21 H 3.457119 3.083035 3.316614 3.901730 4.705047 22 C 3.313043 3.398387 4.269606 2.892231 3.468176 23 H 3.457299 3.901796 4.705091 3.083218 3.316890 6 7 8 9 10 6 C 0.000000 7 H 1.092925 0.000000 8 C 1.408473 2.234787 0.000000 9 H 2.234791 2.697809 1.092931 0.000000 10 C 2.915284 3.616523 2.162360 2.399339 0.000000 11 C 2.162432 2.399373 2.915421 3.616777 2.714517 12 H 2.560774 2.489895 3.666485 4.403248 3.805928 13 H 3.666486 4.403122 2.560841 2.489936 1.102373 14 C 2.727865 2.665797 3.096257 3.349113 2.521051 15 H 2.721523 2.232145 3.260592 3.340598 3.293036 16 H 3.796072 3.667116 4.194294 4.420758 3.260074 17 C 3.095960 3.348630 2.727722 2.665739 1.490536 18 H 3.259737 3.339499 2.720947 2.231702 2.151860 19 H 4.194115 4.420340 3.795893 3.666820 2.120609 20 C 2.706418 3.377492 3.048398 3.895824 2.394483 21 H 3.376401 4.054709 3.864392 4.817581 3.395488 22 C 3.048364 3.895710 2.706410 3.377525 1.393080 23 H 3.864413 4.817533 3.376393 4.054702 2.172349 11 12 13 14 15 11 C 0.000000 12 H 1.102360 0.000000 13 H 3.805970 4.888545 0.000000 14 C 1.490545 2.211538 3.512246 0.000000 15 H 2.151881 2.496059 4.173810 1.122426 0.000000 16 H 2.120573 2.597907 4.217879 1.126119 1.800937 17 C 2.521084 3.512236 2.211507 1.522949 2.178400 18 H 3.292776 4.173412 2.496206 2.178387 2.288687 19 H 3.260433 4.218263 2.597648 2.169950 2.900505 20 C 1.393014 2.165650 3.394230 2.496714 3.391637 21 H 2.172283 2.506256 4.306512 3.475898 4.310856 22 C 2.394406 3.394154 2.165703 2.891592 3.834239 23 H 3.395415 4.306441 2.506305 3.987777 4.932156 16 17 18 19 20 16 H 0.000000 17 C 2.169921 0.000000 18 H 2.900768 1.122430 0.000000 19 H 2.259092 1.126114 1.800916 0.000000 20 C 2.984975 2.891723 3.834117 3.474146 0.000000 21 H 3.824325 3.987914 4.932007 4.505270 1.100626 22 C 3.473574 2.496795 3.391611 2.985368 1.397222 23 H 4.504613 3.475984 4.310885 3.824709 2.171792 21 22 23 21 H 0.000000 22 C 2.171807 0.000000 23 H 2.508783 1.100633 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154874 -0.000167 0.218493 2 6 0 1.466826 -1.139684 -0.243327 3 8 0 1.949190 -2.219705 0.057782 4 6 0 1.467083 1.139544 -0.243229 5 8 0 1.949698 2.219432 0.057956 6 6 0 0.277233 -0.704130 -1.026267 7 1 0 -0.142395 -1.348704 -1.802748 8 6 0 0.277355 0.704343 -1.026164 9 1 0 -0.142088 1.349105 -1.802597 10 6 0 -1.303399 1.357319 0.296955 11 6 0 -1.303490 -1.357198 0.296961 12 1 0 -1.153330 -2.444190 0.191618 13 1 0 -1.153320 2.444354 0.191800 14 6 0 -2.401812 -0.761360 -0.515684 15 1 0 -2.352909 -1.144401 -1.569595 16 1 0 -3.376364 -1.129215 -0.087811 17 6 0 -2.401605 0.761588 -0.515907 18 1 0 -2.352156 1.144286 -1.569921 19 1 0 -3.376227 1.129877 -0.088579 20 6 0 -0.846038 -0.698614 1.436036 21 1 0 -0.348991 -1.254431 2.245597 22 6 0 -0.846036 0.698608 1.436073 23 1 0 -0.349019 1.254352 2.245712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577967 0.8581163 0.6509680 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6236019219 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: H:\yr 3\computational lab\Module_3\Diels Alder\transition state\Endo\Endo_guess_TS_AM1_3-21G_opt_frozen_2nd.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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047923867E-01 A.U. after 2 cycles Convg = 0.7652D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18302 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258661 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.678883 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.265270 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678890 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.265262 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206913 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826731 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206871 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826734 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083426 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083418 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861271 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861277 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140038 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909894 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900625 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140033 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909902 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900623 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150363 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847282 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150346 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847287 Mulliken atomic charges: 1 1 O -0.258661 2 C 0.321117 3 O -0.265270 4 C 0.321110 5 O -0.265262 6 C -0.206913 7 H 0.173269 8 C -0.206871 9 H 0.173266 10 C -0.083426 11 C -0.083418 12 H 0.138729 13 H 0.138723 14 C -0.140038 15 H 0.090106 16 H 0.099375 17 C -0.140033 18 H 0.090098 19 H 0.099377 20 C -0.150363 21 H 0.152718 22 C -0.150346 23 H 0.152713 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258661 2 C 0.321117 3 O -0.265270 4 C 0.321110 5 O -0.265262 6 C -0.033644 8 C -0.033605 10 C 0.055298 11 C 0.055312 14 C 0.049443 17 C 0.049442 20 C 0.002355 22 C 0.002368 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.809740 2 C 1.114991 3 O -0.711019 4 C 1.114969 5 O -0.711018 6 C -0.150738 7 H 0.116799 8 C -0.150604 9 H 0.116788 10 C -0.066588 11 C -0.066504 12 H 0.098177 13 H 0.098179 14 C -0.041893 15 H 0.036091 16 H 0.050496 17 C -0.041889 18 H 0.036076 19 H 0.050501 20 C -0.189014 21 H 0.147456 22 C -0.188965 23 H 0.147448 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.809740 2 C 1.114991 3 O -0.711019 4 C 1.114969 5 O -0.711018 6 C -0.033939 7 H 0.000000 8 C -0.033816 9 H 0.000000 10 C 0.031591 11 C 0.031672 12 H 0.000000 13 H 0.000000 14 C 0.044694 15 H 0.000000 16 H 0.000000 17 C 0.044689 18 H 0.000000 19 H 0.000000 20 C -0.041558 21 H 0.000000 22 C -0.041517 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0007 Z= -1.9279 Tot= 6.1662 N-N= 4.686236019219D+02 E-N=-8.394505757326D+02 KE=-4.711709876242D+01 Exact polarizability: 98.587 0.002 121.593 -0.848 0.000 82.628 Approx polarizability: 66.324 0.003 116.028 -0.813 0.001 72.226 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 --- -806.3622 -2.2485 -1.0116 -0.4889 -0.0104 0.7291 Low frequencies --- 1.2850 62.4086 111.7507 ****** 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 -- -806.3622 62.4086 111.7507 Red. masses -- 6.7022 4.3322 6.8015 Frc consts -- 2.5676 0.0099 0.0500 IR Inten -- 71.5860 1.5331 3.4379 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 0.10 2 6 0.02 0.00 0.01 0.02 0.02 0.08 -0.11 0.00 0.01 3 8 -0.01 0.00 0.00 0.03 0.05 0.19 -0.20 -0.01 0.15 4 6 0.02 0.00 0.01 -0.02 0.02 -0.08 -0.11 0.00 0.01 5 8 -0.01 0.00 0.00 -0.03 0.05 -0.19 -0.21 0.01 0.15 6 6 0.23 0.12 -0.23 0.02 -0.06 0.03 0.01 0.00 -0.17 7 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 0.04 -0.01 -0.17 8 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 0.01 0.00 -0.17 9 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 0.04 0.01 -0.17 10 6 -0.24 0.07 0.25 0.09 -0.03 0.12 0.13 0.00 -0.05 11 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 0.13 0.00 -0.05 12 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 0.12 0.00 -0.07 13 1 -0.06 0.02 0.03 0.18 -0.04 0.19 0.12 0.00 -0.07 14 6 0.01 0.00 0.00 -0.01 0.11 -0.11 0.04 0.00 0.07 15 1 0.08 -0.01 0.01 0.07 0.27 -0.17 -0.06 0.00 0.06 16 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 0.09 0.00 0.17 17 6 0.01 0.00 0.00 0.01 0.11 0.11 0.04 0.00 0.07 18 1 0.08 0.01 0.01 -0.07 0.27 0.17 -0.07 0.00 0.06 19 1 -0.04 -0.02 -0.08 0.06 0.07 0.25 0.09 0.00 0.17 20 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 0.27 0.00 -0.11 21 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 0.38 0.00 -0.17 22 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 0.27 0.00 -0.11 23 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 0.38 0.00 -0.17 4 5 6 A A A Frequencies -- 113.6066 166.3929 188.0269 Red. masses -- 7.1837 15.5200 2.2252 Frc consts -- 0.0546 0.2532 0.0463 IR Inten -- 0.2325 0.9927 0.4178 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 2 6 -0.11 0.08 0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 3 8 -0.32 0.02 0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 4 6 0.11 0.08 -0.02 -0.07 0.00 0.08 0.01 0.03 0.00 5 8 0.32 0.02 -0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 6 6 -0.02 0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 7 1 -0.02 0.26 -0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 8 6 0.02 0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 9 1 0.02 0.26 0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 10 6 -0.11 -0.07 0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 11 6 0.11 -0.07 -0.06 0.02 0.00 0.00 -0.09 -0.05 0.02 12 1 0.24 -0.05 -0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 13 1 -0.24 -0.05 0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 14 6 0.02 -0.14 0.02 0.01 0.00 0.02 -0.13 0.01 0.12 15 1 -0.06 -0.16 0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 16 1 0.07 -0.16 0.12 0.01 0.00 0.04 -0.11 0.24 0.37 17 6 -0.02 -0.14 -0.02 0.01 0.00 0.02 0.13 0.01 -0.12 18 1 0.06 -0.16 -0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 19 1 -0.07 -0.16 -0.11 0.01 0.00 0.04 0.11 0.24 -0.37 20 6 0.07 -0.08 -0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 21 1 0.15 -0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 22 6 -0.07 -0.08 0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 23 1 -0.15 -0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 7 8 9 A A A Frequencies -- 221.7822 241.4410 340.3440 Red. masses -- 4.0735 3.2220 3.0426 Frc consts -- 0.1181 0.1107 0.2077 IR Inten -- 4.6955 0.6167 0.4191 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 0.03 2 6 0.05 0.00 0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 3 8 0.10 0.02 0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 4 6 0.05 0.00 0.05 0.03 0.05 0.02 0.04 0.00 -0.06 5 8 0.10 -0.02 0.05 0.05 0.03 0.04 0.03 -0.02 0.04 6 6 0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 7 1 0.04 0.01 0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 8 6 0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 -0.14 9 1 0.04 -0.01 0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 10 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 11 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 12 1 -0.14 0.00 -0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 13 1 -0.14 0.00 -0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 14 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 15 1 -0.36 0.00 0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 16 1 -0.15 -0.01 0.21 -0.09 -0.13 -0.35 0.03 0.00 0.33 17 6 -0.22 0.00 0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 18 1 -0.36 0.00 0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 19 1 -0.15 0.01 0.22 0.09 -0.13 0.35 0.03 0.00 0.33 20 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 21 1 0.24 0.00 -0.26 -0.23 0.00 0.17 -0.31 0.00 0.14 22 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 23 1 0.24 0.00 -0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 10 11 12 A A A Frequencies -- 392.2960 447.5233 492.3581 Red. masses -- 10.8463 7.7050 2.1132 Frc consts -- 0.9835 0.9092 0.3018 IR Inten -- 18.4970 0.2208 0.3117 Atom AN X Y Z X Y Z X Y Z 1 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 2 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 -0.01 -0.02 3 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 0.01 0.00 0.02 4 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 -0.01 0.02 5 8 0.32 -0.28 0.22 0.03 -0.01 0.16 -0.01 0.00 -0.02 6 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 0.01 -0.02 7 1 -0.20 0.01 -0.11 -0.09 -0.18 0.37 0.03 0.05 -0.07 8 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 0.01 0.02 9 1 -0.20 -0.01 -0.11 0.09 -0.18 -0.37 -0.03 0.05 0.07 10 6 -0.03 0.01 0.06 -0.06 0.00 0.07 -0.09 0.03 0.06 11 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 0.09 0.03 -0.06 12 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 0.13 0.03 -0.06 13 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 -0.13 0.03 0.06 14 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 -0.01 0.01 15 1 0.17 0.01 -0.05 -0.03 -0.01 -0.04 -0.14 -0.04 0.02 16 1 -0.01 0.00 -0.18 0.02 -0.08 -0.01 0.09 -0.01 0.19 17 6 0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 -0.01 -0.01 18 1 0.17 -0.01 -0.05 0.03 -0.01 0.04 0.14 -0.04 -0.02 19 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 -0.09 -0.01 -0.19 20 6 0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 0.08 21 1 0.07 0.00 0.01 -0.10 -0.06 0.02 -0.53 -0.06 0.26 22 6 0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 -0.08 23 1 0.07 0.00 0.01 0.10 -0.06 -0.02 0.53 -0.06 -0.26 13 14 15 A A A Frequencies -- 549.6548 583.1989 600.5797 Red. masses -- 6.4141 5.5391 5.4332 Frc consts -- 1.1417 1.1100 1.1546 IR Inten -- 11.8650 0.8281 0.7989 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 -0.06 0.00 0.01 0.00 -0.06 2 6 0.23 0.13 0.04 -0.09 -0.04 0.00 -0.07 0.00 0.08 3 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 0.02 0.01 -0.02 4 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 -0.07 0.00 0.08 5 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 0.02 -0.01 -0.02 6 6 0.19 -0.13 0.01 -0.06 0.05 0.02 -0.04 0.01 0.05 7 1 0.32 -0.33 0.11 -0.12 0.09 0.01 -0.06 0.00 0.06 8 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 -0.04 -0.01 0.05 9 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 -0.06 0.00 0.06 10 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 0.05 0.31 -0.02 11 6 0.04 -0.02 0.04 0.09 -0.06 0.12 0.05 -0.31 -0.02 12 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 0.07 -0.30 0.00 13 1 0.03 -0.02 0.02 0.06 -0.06 0.06 0.07 0.30 0.00 14 6 0.06 0.09 0.06 0.18 0.20 0.12 0.15 -0.03 0.11 15 1 0.05 0.05 0.07 0.28 0.17 0.12 -0.11 0.03 0.08 16 1 0.08 0.10 0.12 0.19 0.14 0.09 0.16 0.13 0.28 17 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 0.15 0.03 0.11 18 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 -0.11 -0.03 0.08 19 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 0.16 -0.13 0.28 20 6 0.01 -0.06 0.06 0.10 -0.18 0.17 -0.11 -0.02 -0.19 21 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 -0.15 0.19 -0.01 22 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 -0.11 0.02 -0.19 23 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 -0.15 -0.19 0.00 16 17 18 A A A Frequencies -- 677.8599 698.3383 732.3130 Red. masses -- 7.2711 12.1321 5.8999 Frc consts -- 1.9685 3.4859 1.8642 IR Inten -- 6.6270 1.3980 5.9366 Atom AN X Y Z X Y Z X Y Z 1 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 -0.02 0.00 2 6 -0.26 0.04 0.36 0.06 0.39 -0.06 -0.09 -0.05 0.31 3 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 0.09 -0.10 -0.03 4 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 0.09 -0.05 -0.31 5 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 -0.09 -0.10 0.03 6 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 0.22 0.17 -0.11 7 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 0.41 0.19 -0.20 8 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 -0.22 0.17 0.11 9 1 0.31 0.09 -0.15 0.01 0.25 0.13 -0.41 0.19 0.20 10 6 0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 0.01 -0.02 11 6 0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 0.02 12 1 0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 0.05 -0.12 13 1 0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 0.05 0.12 14 6 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 15 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 0.03 16 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 17 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 18 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.03 19 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 20 6 0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 21 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 22 6 0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 23 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.01 19 20 21 A A A Frequencies -- 773.3463 800.3170 801.8135 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4315 IR Inten -- 2.2968 0.9461 62.5424 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.25 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 3 8 -0.05 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.25 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 5 8 0.05 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.27 -0.24 0.01 -0.02 -0.02 0.01 -0.01 -0.03 7 1 0.19 -0.26 -0.34 0.23 0.03 -0.19 0.07 -0.01 -0.06 8 6 0.01 -0.27 0.24 0.01 0.02 -0.02 0.01 0.01 -0.03 9 1 -0.19 -0.26 0.34 0.23 -0.03 -0.19 0.07 0.01 -0.06 10 6 -0.02 -0.02 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 11 6 0.02 -0.02 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 12 1 -0.13 -0.05 0.12 -0.06 -0.05 0.03 -0.39 -0.08 0.27 13 1 0.13 -0.05 -0.12 -0.06 0.05 0.03 -0.39 0.08 0.27 14 6 0.02 0.01 0.00 -0.05 0.00 0.08 0.00 0.01 -0.02 15 1 -0.03 0.00 0.01 0.35 0.26 -0.02 -0.12 -0.08 0.01 16 1 0.04 0.01 0.06 -0.11 -0.24 -0.34 0.03 0.07 0.12 17 6 -0.02 0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 -0.02 18 1 0.03 0.00 -0.01 0.35 -0.26 -0.02 -0.12 0.08 0.01 19 1 -0.04 0.01 -0.06 -0.11 0.24 -0.34 0.03 -0.07 0.12 20 6 0.00 0.03 -0.02 0.01 0.01 -0.02 0.06 0.01 -0.01 21 1 -0.04 0.03 0.01 -0.12 0.02 0.07 -0.40 -0.06 0.22 22 6 0.00 0.03 0.02 0.01 -0.01 -0.02 0.06 -0.01 -0.01 23 1 0.04 0.03 -0.01 -0.12 -0.02 0.07 -0.40 0.06 0.22 22 23 24 A A A Frequencies -- 879.6758 895.8156 973.9959 Red. masses -- 1.5250 1.1396 1.5955 Frc consts -- 0.6953 0.5388 0.8918 IR Inten -- 1.6595 15.7473 0.1911 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 2 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.00 3 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 5 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 0.01 7 1 -0.01 0.06 0.00 -0.35 -0.09 0.31 0.30 0.15 -0.31 8 6 -0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 -0.01 9 1 0.02 0.06 -0.01 -0.35 0.09 0.31 -0.30 0.15 0.31 10 6 -0.02 -0.08 0.02 0.02 -0.02 -0.01 -0.01 0.08 0.01 11 6 0.02 -0.08 -0.02 0.02 0.02 -0.01 0.01 0.08 -0.01 12 1 -0.45 -0.18 0.37 0.21 0.06 -0.19 -0.32 0.01 0.14 13 1 0.45 -0.18 -0.37 0.21 -0.06 -0.19 0.32 0.01 -0.14 14 6 0.07 0.02 -0.01 -0.02 0.00 0.01 -0.07 -0.03 0.01 15 1 -0.12 0.02 -0.01 0.06 0.09 -0.03 0.09 -0.07 0.02 16 1 0.15 0.02 0.19 -0.01 -0.11 -0.09 -0.12 -0.03 -0.14 17 6 -0.07 0.02 0.01 -0.02 0.00 0.01 0.07 -0.03 -0.01 18 1 0.12 0.02 0.01 0.06 -0.09 -0.03 -0.09 -0.07 -0.02 19 1 -0.15 0.02 -0.20 -0.01 0.11 -0.09 0.12 -0.03 0.14 20 6 0.01 0.04 -0.08 0.05 -0.01 -0.04 0.10 -0.04 0.03 21 1 -0.17 0.01 0.01 -0.35 -0.05 0.18 -0.22 -0.05 0.21 22 6 -0.01 0.04 0.08 0.05 0.01 -0.04 -0.10 -0.04 -0.03 23 1 0.17 0.01 -0.01 -0.35 0.05 0.18 0.22 -0.05 -0.21 25 26 27 A A A Frequencies -- 980.7518 982.8940 995.1492 Red. masses -- 1.3121 1.4263 1.9002 Frc consts -- 0.7436 0.8119 1.1087 IR Inten -- 1.7855 6.1665 0.0640 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 3 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 5 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 7 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 8 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 9 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 10 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 11 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 12 1 0.38 0.05 -0.23 0.19 0.03 -0.14 -0.26 0.06 0.14 13 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 14 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.04 -0.08 15 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 16 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 17 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 18 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 19 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 20 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 21 1 -0.19 -0.01 0.15 -0.49 -0.03 0.26 0.10 -0.08 0.02 22 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 23 1 -0.19 0.01 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 28 29 30 A A A Frequencies -- 1058.7505 1060.3888 1071.3571 Red. masses -- 2.1780 1.6520 1.9843 Frc consts -- 1.4385 1.0945 1.3419 IR Inten -- 1.7664 2.3212 7.1384 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 2 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 3 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 4 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 5 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 6 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 7 1 0.05 0.19 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 8 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 9 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 10 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 11 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 12 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 13 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 0.04 -0.03 -0.04 14 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 15 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 16 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 17 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 18 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 19 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.00 0.15 20 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 21 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.17 0.03 0.02 -0.02 22 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 23 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 31 32 33 A A A Frequencies -- 1094.0596 1099.5321 1099.6830 Red. masses -- 1.6037 2.3214 1.7803 Frc consts -- 1.1310 1.6536 1.2685 IR Inten -- 5.1886 7.7871 13.9615 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 -0.02 0.16 0.00 0.10 0.00 -0.06 0.00 2 6 -0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 3 8 -0.02 0.06 -0.02 0.04 -0.06 0.02 0.00 0.02 0.00 4 6 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.02 0.00 5 8 -0.02 -0.06 -0.02 0.04 0.06 0.02 0.00 0.02 0.00 6 6 0.11 0.03 0.07 -0.12 0.01 -0.10 0.04 0.02 -0.01 7 1 -0.27 0.55 -0.16 -0.42 0.43 -0.29 -0.02 -0.11 0.14 8 6 0.11 -0.03 0.06 -0.12 -0.01 -0.10 -0.04 0.02 0.00 9 1 -0.27 -0.55 -0.16 -0.43 -0.42 -0.28 0.01 -0.13 -0.15 10 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 11 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.10 -0.08 -0.03 12 1 -0.03 -0.03 0.16 -0.03 0.01 -0.06 -0.05 -0.11 0.16 13 1 -0.03 0.03 0.16 -0.04 0.00 -0.05 0.05 -0.11 -0.16 14 6 -0.03 -0.03 -0.02 0.02 0.02 0.01 -0.10 0.01 -0.02 15 1 -0.06 0.05 -0.05 0.00 0.03 0.00 -0.08 0.25 -0.10 16 1 0.05 -0.19 0.01 0.00 0.02 -0.03 -0.23 0.18 -0.23 17 6 -0.03 0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 0.02 18 1 -0.06 -0.05 -0.05 -0.01 -0.04 -0.01 0.08 0.25 0.10 19 1 0.05 0.19 0.01 -0.02 -0.03 -0.04 0.23 0.18 0.22 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 21 1 0.02 0.03 0.01 0.00 -0.02 -0.01 0.14 0.34 0.19 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 23 1 0.02 -0.03 0.01 0.01 0.01 0.00 -0.14 0.34 -0.19 34 35 36 A A A Frequencies -- 1165.4633 1170.7339 1182.0109 Red. masses -- 1.2127 1.1503 1.2223 Frc consts -- 0.9705 0.9290 1.0061 IR Inten -- 1.6773 1.5632 0.7484 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 7 1 0.12 -0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 8 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 9 1 0.12 0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 10 6 -0.01 0.04 0.02 0.02 0.00 0.00 0.05 0.04 -0.01 11 6 -0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 -0.04 -0.01 12 1 -0.05 -0.03 -0.19 -0.09 0.00 -0.12 -0.28 -0.05 -0.34 13 1 -0.05 0.03 -0.19 0.09 0.00 0.12 -0.28 0.05 -0.34 14 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 0.02 -0.02 15 1 -0.26 0.35 -0.19 -0.05 0.41 -0.09 0.00 -0.11 0.03 16 1 0.22 -0.36 0.16 0.16 -0.51 0.07 -0.12 0.14 -0.11 17 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 -0.02 -0.02 18 1 -0.26 -0.35 -0.19 0.05 0.41 0.09 0.00 0.11 0.03 19 1 0.22 0.36 0.16 -0.16 -0.51 -0.07 -0.12 -0.14 -0.11 20 6 0.02 -0.03 0.04 0.00 0.01 0.00 0.01 -0.02 0.04 21 1 0.03 -0.01 0.05 0.01 0.05 0.02 0.13 0.38 0.25 22 6 0.02 0.03 0.04 0.00 0.01 0.00 0.01 0.02 0.04 23 1 0.03 0.01 0.05 -0.01 0.05 -0.02 0.13 -0.38 0.25 37 38 39 A A A Frequencies -- 1201.5415 1204.1000 1208.9064 Red. masses -- 1.4139 1.1504 3.0617 Frc consts -- 1.2026 0.9827 2.6363 IR Inten -- 1.1225 33.3528 233.7708 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 2 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 4 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 6 6 -0.02 0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 7 1 0.07 0.00 -0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 8 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 9 1 0.07 -0.01 -0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 10 6 -0.03 -0.08 0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 11 6 -0.03 0.08 0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 12 1 0.14 0.09 0.15 -0.33 -0.01 -0.46 0.19 0.00 0.31 13 1 0.14 -0.09 0.16 0.33 -0.01 0.46 -0.19 0.00 -0.31 14 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 15 1 0.02 0.08 -0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 16 1 0.13 -0.12 0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 17 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 18 1 0.02 -0.08 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 19 1 0.13 0.11 0.13 -0.01 0.01 0.00 0.03 0.04 0.01 20 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 21 1 0.04 0.56 0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 22 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 23 1 0.04 -0.56 0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 40 41 42 A A A Frequencies -- 1240.4314 1306.5292 1335.6743 Red. masses -- 1.1164 2.8464 1.3215 Frc consts -- 1.0121 2.8627 1.3891 IR Inten -- 2.6930 10.9558 0.0579 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 0.01 0.00 0.00 3 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.08 -0.04 0.05 -0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 6 6 0.02 -0.01 0.00 0.19 -0.08 0.16 -0.01 0.01 -0.01 7 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 0.03 -0.04 0.01 8 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 0.01 0.01 0.01 9 1 -0.03 0.00 0.02 0.23 0.56 0.17 -0.03 -0.04 -0.01 10 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 -0.02 -0.06 11 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 -0.02 0.06 12 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 -0.21 -0.02 -0.30 13 1 0.17 0.01 0.20 0.05 -0.01 0.02 0.21 -0.02 0.30 14 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 15 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 -0.15 0.22 -0.10 16 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 -0.11 0.21 -0.07 17 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 18 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 0.15 0.22 0.10 19 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 0.11 0.21 0.07 20 6 0.01 0.01 0.02 0.00 0.01 0.01 0.01 0.06 0.04 21 1 0.02 0.04 0.04 -0.01 -0.08 -0.05 -0.07 -0.39 -0.22 22 6 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.06 -0.04 23 1 0.02 -0.04 0.03 0.01 -0.08 0.05 0.07 -0.39 0.22 43 44 45 A A A Frequencies -- 1391.4361 1391.4647 1403.8583 Red. masses -- 1.1143 7.9854 1.4317 Frc consts -- 1.2711 9.1094 1.6624 IR Inten -- 2.9038 207.3560 10.5538 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.28 0.00 -0.18 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 3 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 5 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 7 1 0.03 -0.02 0.00 -0.22 0.24 -0.18 -0.04 0.02 0.00 8 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 9 1 -0.03 -0.01 0.01 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 10 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 11 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 12 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 13 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 14 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 15 1 -0.43 -0.24 0.08 -0.20 -0.08 0.02 0.48 0.12 -0.03 16 1 -0.07 -0.25 -0.41 -0.03 -0.11 -0.18 0.11 0.17 0.42 17 6 -0.03 0.05 -0.02 0.02 0.01 0.01 -0.08 -0.08 -0.05 18 1 0.44 -0.24 -0.08 -0.11 0.03 0.01 0.48 -0.12 -0.03 19 1 0.07 -0.25 0.41 -0.02 0.06 -0.10 0.11 -0.17 0.42 20 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 21 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 22 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 23 1 0.01 -0.04 0.03 0.00 -0.02 -0.01 0.01 0.04 0.00 46 47 48 A A A Frequencies -- 1408.2618 1441.3857 1480.0847 Red. masses -- 2.1056 2.3165 5.6590 Frc consts -- 2.4603 2.8356 7.3040 IR Inten -- 1.5095 3.1193 98.2214 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 0.04 7 1 0.02 -0.01 0.00 0.00 0.01 -0.01 0.43 0.07 0.01 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 0.04 9 1 0.02 0.01 0.00 0.00 0.01 0.01 0.43 -0.07 0.01 10 6 0.03 0.05 0.01 0.07 0.08 0.04 0.15 -0.06 0.07 11 6 0.03 -0.05 0.01 -0.07 0.08 -0.04 0.15 0.06 0.07 12 1 0.18 -0.04 0.16 0.01 0.07 0.06 -0.12 0.01 0.11 13 1 0.18 0.04 0.16 -0.01 0.07 -0.06 -0.12 -0.01 0.11 14 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 -0.05 0.00 -0.02 15 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 -0.08 0.10 -0.05 16 1 0.05 -0.34 -0.24 -0.17 0.30 -0.19 -0.13 0.16 -0.09 17 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 -0.05 0.00 -0.02 18 1 -0.21 0.37 0.16 0.26 0.35 0.10 -0.08 -0.10 -0.05 19 1 0.05 0.34 -0.24 0.17 0.30 0.19 -0.13 -0.16 -0.09 20 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 -0.04 -0.14 -0.08 21 1 0.00 -0.07 -0.03 0.03 0.24 0.13 -0.05 -0.06 -0.01 22 6 0.00 0.01 0.00 0.01 -0.05 0.04 -0.04 0.14 -0.08 23 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 -0.05 0.06 -0.01 49 50 51 A A A Frequencies -- 1544.9769 1672.5536 1695.3920 Red. masses -- 4.5393 9.5415 8.4343 Frc consts -- 6.3838 15.7263 14.2837 IR Inten -- 2.7955 13.5510 18.2357 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.01 0.00 7 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 8 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.00 0.00 9 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 10 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.13 0.34 11 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.14 -0.34 12 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 13 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 14 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 15 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 16 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 17 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 18 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 19 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 20 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 21 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 22 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 23 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 52 53 54 A A A Frequencies -- 2099.3437 2175.7732 2985.5592 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1665 35.9180 5.7043 IR Inten -- 616.7777 199.7886 0.5080 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 3 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 4 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 5 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 6 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 8 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 9 1 0.00 0.02 0.03 -0.02 0.07 -0.03 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 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 19 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0785 3078.4008 3079.2889 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8569 5.8771 IR Inten -- 11.2888 6.3378 2.0283 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 15 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 0.04 -0.18 -0.54 16 1 0.51 0.20 -0.21 0.34 0.12 -0.17 -0.36 -0.13 0.18 17 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 18 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 -0.04 -0.18 0.53 19 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.18 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4565 3165.4288 3179.5304 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6322 10.5780 45.9987 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 11 6 0.01 -0.05 -0.01 0.01 -0.06 -0.01 0.00 0.01 0.00 12 1 -0.09 0.64 0.07 -0.10 0.70 0.07 0.02 -0.16 -0.02 13 1 0.10 0.71 -0.07 -0.09 -0.64 0.07 -0.02 -0.16 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 21 1 0.07 -0.08 0.11 0.09 -0.10 0.14 0.31 -0.34 0.51 22 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 23 1 -0.07 -0.09 -0.12 0.08 0.09 0.13 -0.31 -0.35 -0.51 61 62 63 A A A Frequencies -- 3189.9010 3220.1842 3226.9963 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8895 52.8079 86.2523 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 7 1 -0.01 -0.02 -0.02 0.27 0.41 0.50 0.27 0.42 0.50 8 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 9 1 -0.01 0.02 -0.02 -0.28 0.42 -0.50 0.27 -0.41 0.50 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.18 0.02 0.00 0.02 0.00 0.00 0.02 0.00 13 1 -0.03 -0.18 0.02 0.00 0.02 0.00 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.30 0.35 -0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 22 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.30 -0.34 -0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1434.843352103.142922772.39630 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 -0.00001 Z -0.01763 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85812 0.65097 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.7 (Joules/Mol) 116.08859 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.79 160.78 163.45 239.40 270.53 (Kelvin) 319.09 347.38 489.68 564.43 643.89 708.39 790.83 839.09 864.10 975.29 1004.75 1053.63 1112.67 1151.48 1153.63 1265.66 1288.88 1401.36 1411.08 1414.16 1431.80 1523.30 1525.66 1541.44 1574.11 1581.98 1582.20 1676.84 1684.42 1700.65 1728.75 1732.43 1739.34 1784.70 1879.80 1921.74 2001.96 2002.00 2019.84 2026.17 2073.83 2129.51 2222.87 2406.43 2439.29 3020.48 3130.45 4295.55 4327.95 4429.13 4430.40 4552.94 4554.34 4574.63 4589.55 4633.12 4642.92 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.562 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340140D-68 -68.468342 -157.654184 Total V=0 0.421778D+17 16.625084 38.280671 Vib (Bot) 0.351748D-82 -82.453769 -189.856819 Vib (Bot) 1 0.330794D+01 0.519557 1.196325 Vib (Bot) 2 0.183207D+01 0.262942 0.605446 Vib (Bot) 3 0.180141D+01 0.255613 0.588571 Vib (Bot) 4 0.121256D+01 0.083702 0.192731 Vib (Bot) 5 0.106518D+01 0.027425 0.063148 Vib (Bot) 6 0.891214D+00 -0.050018 -0.115170 Vib (Bot) 7 0.811593D+00 -0.090662 -0.208756 Vib (Bot) 8 0.545462D+00 -0.263236 -0.606122 Vib (Bot) 9 0.456889D+00 -0.340190 -0.783315 Vib (Bot) 10 0.383961D+00 -0.415713 -0.957214 Vib (Bot) 11 0.336065D+00 -0.473576 -1.090450 Vib (Bot) 12 0.285606D+00 -0.544233 -1.253143 Vib (Bot) 13 0.260449D+00 -0.584277 -1.345348 Vib (Bot) 14 0.248478D+00 -0.604712 -1.392402 Vib (V=0) 0.436172D+03 2.639658 6.078037 Vib (V=0) 1 0.384551D+01 0.584954 1.346907 Vib (V=0) 2 0.239907D+01 0.380044 0.875083 Vib (V=0) 3 0.236951D+01 0.374659 0.862685 Vib (V=0) 4 0.181160D+01 0.258062 0.594210 Vib (V=0) 5 0.167670D+01 0.224455 0.516826 Vib (V=0) 6 0.152189D+01 0.182384 0.419954 Vib (V=0) 7 0.145325D+01 0.162340 0.373802 Vib (V=0) 8 0.123995D+01 0.093405 0.215073 Vib (V=0) 9 0.117731D+01 0.070890 0.163231 Vib (V=0) 10 0.113042D+01 0.053239 0.122587 Vib (V=0) 11 0.110244D+01 0.042357 0.097530 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103541D+07 6.015111 13.850304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000009460 -0.000001058 0.000008397 2 6 0.000000103 -0.000001730 0.000004751 3 8 -0.000002359 -0.000002070 0.000002156 4 6 -0.000003238 -0.000000686 -0.000006105 5 8 -0.000000293 0.000000827 0.000002102 6 6 0.000008993 0.000016572 -0.000006811 7 1 -0.000001443 0.000004344 -0.000002127 8 6 0.000013365 -0.000012043 -0.000001586 9 1 -0.000000514 -0.000003052 -0.000003093 10 6 0.000010558 0.000009826 -0.000019428 11 6 -0.000014192 0.000012539 0.000048058 12 1 -0.000006512 0.000004791 0.000000401 13 1 -0.000000391 0.000006059 0.000000131 14 6 0.000000877 0.000017002 -0.000007383 15 1 0.000003313 0.000001305 0.000000595 16 1 0.000000136 0.000003738 0.000000146 17 6 0.000004985 -0.000009215 -0.000004121 18 1 0.000000509 -0.000003294 0.000001208 19 1 0.000000197 -0.000000292 -0.000003767 20 6 0.000000589 -0.000001698 -0.000029084 21 1 0.000007105 -0.000000047 -0.000003604 22 6 -0.000014702 -0.000040800 0.000015243 23 1 0.000002375 -0.000001017 0.000003922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048058 RMS 0.000010738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038170 RMS 0.000005425 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 --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07200 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11072 0.11132 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31749 0.32144 0.33623 Eigenvalues --- 0.34562 0.35181 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37827 0.38935 0.39523 0.40345 Eigenvalues --- 0.40584 0.44243 0.49747 0.53871 0.60800 Eigenvalues --- 0.67288 1.17461 1.18355 Eigenvectors required to have negative eigenvalues: R11 R9 R8 D18 D20 1 -0.57046 -0.57034 0.14523 -0.13515 0.13513 R24 R14 R17 D73 D57 1 -0.12682 0.12596 0.12592 -0.11275 0.11275 Angle between quadratic step and forces= 81.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015018 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R2 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.81425 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R5 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R6 2.81426 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R7 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R8 2.66163 0.00002 0.00000 0.00003 0.00003 2.66166 R9 4.08640 0.00000 0.00000 -0.00008 -0.00008 4.08632 R10 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R11 4.08627 0.00000 0.00000 0.00005 0.00005 4.08632 R12 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R13 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81670 R14 2.63254 -0.00003 0.00000 -0.00005 -0.00005 2.63249 R15 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R16 2.81672 -0.00001 0.00000 -0.00003 -0.00003 2.81670 R17 2.63241 0.00004 0.00000 0.00007 0.00007 2.63249 R18 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R19 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R20 2.87796 0.00002 0.00000 0.00003 0.00003 2.87799 R21 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R22 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R23 2.07988 0.00001 0.00000 0.00001 0.00001 2.07989 R24 2.64037 0.00002 0.00000 0.00004 0.00004 2.64040 R25 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.88432 0.00001 0.00000 0.00001 0.00001 1.88433 A2 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A3 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A4 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A5 2.02839 0.00000 0.00000 0.00001 0.00001 2.02839 A6 1.90273 -0.00001 0.00000 -0.00001 -0.00001 1.90272 A7 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A8 2.10333 0.00000 0.00000 -0.00004 -0.00004 2.10329 A9 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A10 1.74557 0.00001 0.00000 0.00015 0.00015 1.74572 A11 2.20168 0.00000 0.00000 0.00003 0.00003 2.20170 A12 1.54676 0.00000 0.00000 -0.00005 -0.00005 1.54671 A13 1.87761 0.00000 0.00000 -0.00004 -0.00004 1.87757 A14 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A15 2.10328 0.00000 0.00000 0.00000 0.00000 2.10329 A16 1.74576 0.00000 0.00000 -0.00005 -0.00005 1.74572 A17 2.20167 0.00000 0.00000 0.00003 0.00003 2.20170 A18 1.87754 0.00000 0.00000 0.00003 0.00003 1.87757 A19 1.54679 0.00000 0.00000 -0.00007 -0.00007 1.54671 A20 1.71114 0.00000 0.00000 -0.00004 -0.00004 1.71110 A21 1.65513 0.00000 0.00000 0.00007 0.00007 1.65520 A22 1.68861 0.00001 0.00000 0.00000 0.00000 1.68861 A23 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A24 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A25 2.09306 0.00000 0.00000 -0.00003 -0.00003 2.09302 A26 1.71100 0.00000 0.00000 0.00009 0.00009 1.71110 A27 1.65519 0.00000 0.00000 0.00001 0.00001 1.65520 A28 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A29 2.02912 0.00000 0.00000 -0.00005 -0.00005 2.02907 A30 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A31 2.09301 0.00000 0.00000 0.00001 0.00001 2.09302 A32 1.92133 0.00000 0.00000 -0.00003 -0.00003 1.92130 A33 1.87544 0.00000 0.00000 0.00002 0.00002 1.87546 A34 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98199 A35 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A36 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91890 A37 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A38 1.98198 0.00001 0.00000 0.00001 0.00001 1.98199 A39 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A40 1.87550 0.00000 0.00000 -0.00004 -0.00004 1.87546 A41 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A42 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A43 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 A44 2.10716 0.00000 0.00000 0.00001 0.00001 2.10716 A45 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A46 2.10016 0.00000 0.00000 -0.00003 -0.00003 2.10013 A47 2.06329 0.00000 0.00000 -0.00002 -0.00002 2.06326 A48 2.10716 0.00000 0.00000 0.00001 0.00001 2.10716 A49 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 D1 3.12437 0.00000 0.00000 -0.00002 -0.00002 3.12435 D2 -0.00920 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D3 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D4 0.00924 0.00000 0.00000 -0.00003 -0.00003 0.00921 D5 2.68734 0.00000 0.00000 0.00001 0.00001 2.68735 D6 0.00562 0.00000 0.00000 0.00005 0.00005 0.00566 D7 -1.94924 0.00000 0.00000 0.00003 0.00003 -1.94921 D8 -0.44411 0.00000 0.00000 0.00002 0.00002 -0.44409 D9 -3.12584 0.00000 0.00000 0.00006 0.00006 -3.12578 D10 1.20249 0.00000 0.00000 0.00005 0.00005 1.20254 D11 -0.00572 0.00000 0.00000 0.00006 0.00006 -0.00566 D12 -2.68732 0.00000 0.00000 -0.00003 -0.00003 -2.68735 D13 1.94913 0.00000 0.00000 0.00008 0.00008 1.94921 D14 3.12576 0.00000 0.00000 0.00002 0.00002 3.12578 D15 0.44416 0.00000 0.00000 -0.00008 -0.00008 0.44409 D16 -1.20258 0.00000 0.00000 0.00004 0.00004 -1.20254 D17 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D18 2.64822 0.00000 0.00000 0.00003 0.00003 2.64825 D19 -1.86263 0.00000 0.00000 -0.00003 -0.00003 -1.86265 D20 -2.64825 0.00000 0.00000 0.00001 0.00001 -2.64825 D21 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D22 1.77224 0.00000 0.00000 0.00004 0.00004 1.77228 D23 1.86257 0.00000 0.00000 0.00009 0.00009 1.86266 D24 -1.77246 0.00000 0.00000 0.00018 0.00018 -1.77228 D25 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D26 -1.18020 0.00000 0.00000 -0.00007 -0.00007 -1.18027 D27 3.05378 0.00000 0.00000 -0.00004 -0.00004 3.05374 D28 0.94304 0.00000 0.00000 -0.00005 -0.00005 0.94299 D29 0.92750 0.00000 0.00000 -0.00011 -0.00011 0.92739 D30 -1.12171 0.00000 0.00000 -0.00008 -0.00008 -1.12178 D31 3.05074 0.00000 0.00000 -0.00009 -0.00009 3.05064 D32 -3.12717 0.00000 0.00000 -0.00010 -0.00010 -3.12728 D33 1.10681 0.00000 0.00000 -0.00007 -0.00007 1.10674 D34 -1.00393 0.00000 0.00000 -0.00009 -0.00009 -1.00402 D35 1.18033 0.00000 0.00000 -0.00006 -0.00006 1.18027 D36 -3.05370 0.00000 0.00000 -0.00005 -0.00005 -3.05374 D37 -0.94292 0.00000 0.00000 -0.00007 -0.00007 -0.94299 D38 3.12733 0.00000 0.00000 -0.00006 -0.00006 3.12728 D39 -1.10669 0.00000 0.00000 -0.00005 -0.00005 -1.10674 D40 1.00409 0.00001 0.00000 -0.00007 -0.00007 1.00402 D41 -0.92735 0.00000 0.00000 -0.00004 -0.00004 -0.92739 D42 1.12182 0.00000 0.00000 -0.00004 -0.00004 1.12178 D43 -3.05059 0.00000 0.00000 -0.00005 -0.00005 -3.05064 D44 1.19473 0.00000 0.00000 -0.00028 -0.00028 1.19446 D45 -0.96518 0.00000 0.00000 -0.00031 -0.00031 -0.96548 D46 -2.98137 0.00000 0.00000 -0.00032 -0.00032 -2.98168 D47 2.96508 0.00000 0.00000 -0.00029 -0.00029 2.96480 D48 0.80517 0.00000 0.00000 -0.00032 -0.00032 0.80486 D49 -1.21102 0.00000 0.00000 -0.00033 -0.00033 -1.21134 D50 -0.56189 0.00000 0.00000 -0.00031 -0.00031 -0.56220 D51 -2.72180 -0.00001 0.00000 -0.00034 -0.00034 -2.72214 D52 1.54519 0.00000 0.00000 -0.00035 -0.00035 1.54484 D53 -1.14985 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D54 1.82227 0.00000 0.00000 -0.00011 -0.00011 1.82216 D55 -2.95361 0.00000 0.00000 0.00003 0.00003 -2.95357 D56 0.01851 0.00000 0.00000 -0.00006 -0.00006 0.01845 D57 0.58771 0.00000 0.00000 0.00006 0.00006 0.58778 D58 -2.72336 0.00000 0.00000 -0.00003 -0.00003 -2.72339 D59 0.96577 0.00000 0.00000 -0.00029 -0.00029 0.96548 D60 2.98197 0.00000 0.00000 -0.00029 -0.00029 2.98168 D61 -1.19421 0.00000 0.00000 -0.00024 -0.00024 -1.19446 D62 -0.80447 0.00000 0.00000 -0.00039 -0.00039 -0.80486 D63 1.21173 0.00000 0.00000 -0.00039 -0.00039 1.21134 D64 -2.96445 0.00000 0.00000 -0.00035 -0.00035 -2.96480 D65 2.72241 0.00000 0.00000 -0.00027 -0.00027 2.72214 D66 -1.54457 0.00000 0.00000 -0.00027 -0.00027 -1.54484 D67 0.56243 0.00000 0.00000 -0.00023 -0.00023 0.56220 D68 -1.82229 0.00000 0.00000 0.00013 0.00013 -1.82216 D69 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D70 -0.01869 0.00000 0.00000 0.00024 0.00024 -0.01845 D71 2.95346 0.00000 0.00000 0.00011 0.00011 2.95357 D72 2.72327 0.00000 0.00000 0.00011 0.00011 2.72339 D73 -0.58776 0.00000 0.00000 -0.00002 -0.00002 -0.58778 D74 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D75 2.16088 0.00000 0.00000 0.00037 0.00037 2.16125 D76 -2.09144 0.00000 0.00000 0.00040 0.00040 -2.09103 D77 -2.16165 0.00000 0.00000 0.00040 0.00040 -2.16125 D78 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D79 2.03045 0.00000 0.00000 0.00046 0.00046 2.03091 D80 2.09065 0.00000 0.00000 0.00039 0.00039 2.09103 D81 -2.03131 0.00000 0.00000 0.00040 0.00040 -2.03091 D82 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D83 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D84 -2.97291 0.00000 0.00000 0.00018 0.00018 -2.97273 D85 2.97277 0.00000 0.00000 -0.00004 -0.00004 2.97273 D86 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.009788D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,4) 1.409 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4892 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2206 -DE/DX = 0.0 ! ! R6 R(4,8) 1.4892 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R8 R(6,8) 1.4085 -DE/DX = 0.0 ! ! R9 R(6,11) 2.1624 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0929 -DE/DX = 0.0 ! ! R11 R(8,10) 2.1624 -DE/DX = 0.0 ! ! R12 R(10,13) 1.1024 -DE/DX = 0.0 ! ! R13 R(10,17) 1.4905 -DE/DX = 0.0 ! ! R14 R(10,22) 1.3931 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1024 -DE/DX = 0.0 ! ! R16 R(11,14) 1.4905 -DE/DX = 0.0 ! ! R17 R(11,20) 1.393 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1224 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1261 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5229 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1224 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1261 -DE/DX = 0.0 ! ! R23 R(20,21) 1.1006 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3972 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.9635 -DE/DX = 0.0 ! ! A2 A(1,2,3) 116.2178 -DE/DX = 0.0 ! ! A3 A(1,2,6) 109.0179 -DE/DX = 0.0 ! ! A4 A(3,2,6) 134.7622 -DE/DX = 0.0 ! ! A5 A(1,4,5) 116.2179 -DE/DX = 0.0 ! ! A6 A(1,4,8) 109.0186 -DE/DX = 0.0 ! ! A7 A(5,4,8) 134.7613 -DE/DX = 0.0 ! ! A8 A(2,6,7) 120.512 -DE/DX = 0.0 ! ! A9 A(2,6,8) 106.9993 -DE/DX = 0.0 ! ! A10 A(2,6,11) 100.0136 -DE/DX = 0.0 ! ! A11 A(7,6,8) 126.1467 -DE/DX = 0.0 ! ! A12 A(7,6,11) 88.6228 -DE/DX = 0.0 ! ! A13 A(8,6,11) 107.5793 -DE/DX = 0.0 ! ! A14 A(4,8,6) 106.998 -DE/DX = 0.0 ! ! A15 A(4,8,9) 120.5093 -DE/DX = 0.0 ! ! A16 A(4,8,10) 100.0249 -DE/DX = 0.0 ! ! A17 A(6,8,9) 126.1466 -DE/DX = 0.0 ! ! A18 A(6,8,10) 107.5751 -DE/DX = 0.0 ! ! A19 A(9,8,10) 88.6243 -DE/DX = 0.0 ! ! A20 A(8,10,13) 98.041 -DE/DX = 0.0 ! ! A21 A(8,10,17) 94.8318 -DE/DX = 0.0 ! ! A22 A(8,10,22) 96.7505 -DE/DX = 0.0 ! ! A23 A(13,10,17) 116.2572 -DE/DX = 0.0 ! ! A24 A(13,10,22) 119.9715 -DE/DX = 0.0 ! ! A25 A(17,10,22) 119.9233 -DE/DX = 0.0 ! ! A26 A(6,11,12) 98.0332 -DE/DX = 0.0 ! ! A27 A(6,11,14) 94.8356 -DE/DX = 0.0 ! ! A28 A(6,11,20) 96.7499 -DE/DX = 0.0 ! ! A29 A(12,11,14) 116.26 -DE/DX = 0.0 ! ! A30 A(12,11,20) 119.9732 -DE/DX = 0.0 ! ! A31 A(14,11,20) 119.9207 -DE/DX = 0.0 ! ! A32 A(11,14,15) 110.084 -DE/DX = 0.0 ! ! A33 A(11,14,16) 107.4548 -DE/DX = 0.0 ! ! A34 A(11,14,17) 113.561 -DE/DX = 0.0 ! ! A35 A(15,14,16) 106.4387 -DE/DX = 0.0 ! ! A36 A(15,14,17) 109.945 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.0765 -DE/DX = 0.0 ! ! A38 A(10,17,14) 113.5592 -DE/DX = 0.0 ! ! A39 A(10,17,18) 110.0828 -DE/DX = 0.0 ! ! A40 A(10,17,19) 107.4584 -DE/DX = 0.0 ! ! A41 A(14,17,18) 109.9438 -DE/DX = 0.0 ! ! A42 A(14,17,19) 109.079 -DE/DX = 0.0 ! ! A43 A(18,17,19) 106.4371 -DE/DX = 0.0 ! ! A44 A(11,20,21) 120.7312 -DE/DX = 0.0 ! ! A45 A(11,20,22) 118.2161 -DE/DX = 0.0 ! ! A46 A(21,20,22) 120.3301 -DE/DX = 0.0 ! ! A47 A(10,22,20) 118.2177 -DE/DX = 0.0 ! ! A48 A(10,22,23) 120.7312 -DE/DX = 0.0 ! ! A49 A(20,22,23) 120.3281 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 179.013 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -0.527 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -179.0121 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 0.5293 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 153.9735 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 0.3217 -DE/DX = 0.0 ! ! D7 D(1,2,6,11) -111.6835 -DE/DX = 0.0 ! ! D8 D(3,2,6,7) -25.4454 -DE/DX = 0.0 ! ! D9 D(3,2,6,8) -179.0972 -DE/DX = 0.0 ! ! D10 D(3,2,6,11) 68.8977 -DE/DX = 0.0 ! ! D11 D(1,4,8,6) -0.3278 -DE/DX = 0.0 ! ! D12 D(1,4,8,9) -153.9719 -DE/DX = 0.0 ! ! D13 D(1,4,8,10) 111.6769 -DE/DX = 0.0 ! ! D14 D(5,4,8,6) 179.0927 -DE/DX = 0.0 ! ! D15 D(5,4,8,9) 25.4487 -DE/DX = 0.0 ! ! D16 D(5,4,8,10) -68.9026 -DE/DX = 0.0 ! ! D17 D(2,6,8,4) 0.0036 -DE/DX = 0.0 ! ! D18 D(2,6,8,9) 151.7319 -DE/DX = 0.0 ! ! D19 D(2,6,8,10) -106.7207 -DE/DX = 0.0 ! ! D20 D(7,6,8,4) -151.7338 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) -0.0056 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) 101.5419 -DE/DX = 0.0 ! ! D23 D(11,6,8,4) 106.7173 -DE/DX = 0.0 ! ! D24 D(11,6,8,9) -101.5544 -DE/DX = 0.0 ! ! D25 D(11,6,8,10) -0.0069 -DE/DX = 0.0 ! ! D26 D(2,6,11,12) -67.6206 -DE/DX = 0.0 ! ! D27 D(2,6,11,14) 174.9688 -DE/DX = 0.0 ! ! D28 D(2,6,11,20) 54.0322 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) 53.1416 -DE/DX = 0.0 ! ! D30 D(7,6,11,14) -64.269 -DE/DX = 0.0 ! ! D31 D(7,6,11,20) 174.7944 -DE/DX = 0.0 ! ! D32 D(8,6,11,12) -179.1739 -DE/DX = 0.0 ! ! D33 D(8,6,11,14) 63.4154 -DE/DX = 0.0 ! ! D34 D(8,6,11,20) -57.5211 -DE/DX = 0.0 ! ! D35 D(4,8,10,13) 67.6278 -DE/DX = 0.0 ! ! D36 D(4,8,10,17) -174.9639 -DE/DX = 0.0 ! ! D37 D(4,8,10,22) -54.0253 -DE/DX = 0.0 ! ! D38 D(6,8,10,13) 179.183 -DE/DX = 0.0 ! ! D39 D(6,8,10,17) -63.4086 -DE/DX = 0.0 ! ! D40 D(6,8,10,22) 57.53 -DE/DX = 0.0 ! ! D41 D(9,8,10,13) -53.133 -DE/DX = 0.0 ! ! D42 D(9,8,10,17) 64.2754 -DE/DX = 0.0 ! ! D43 D(9,8,10,22) -174.786 -DE/DX = 0.0 ! ! D44 D(8,10,17,14) 68.4532 -DE/DX = 0.0 ! ! D45 D(8,10,17,18) -55.3005 -DE/DX = 0.0 ! ! D46 D(8,10,17,19) -170.8197 -DE/DX = 0.0 ! ! D47 D(13,10,17,14) 169.8868 -DE/DX = 0.0 ! ! D48 D(13,10,17,18) 46.133 -DE/DX = 0.0 ! ! D49 D(13,10,17,19) -69.3862 -DE/DX = 0.0 ! ! D50 D(22,10,17,14) -32.1941 -DE/DX = 0.0 ! ! D51 D(22,10,17,18) -155.9478 -DE/DX = 0.0 ! ! D52 D(22,10,17,19) 88.533 -DE/DX = 0.0 ! ! D53 D(8,10,22,20) -65.8814 -DE/DX = 0.0 ! ! D54 D(8,10,22,23) 104.4082 -DE/DX = 0.0 ! ! D55 D(13,10,22,20) -169.2293 -DE/DX = 0.0 ! ! D56 D(13,10,22,23) 1.0604 -DE/DX = 0.0 ! ! D57 D(17,10,22,20) 33.6735 -DE/DX = 0.0 ! ! D58 D(17,10,22,23) -156.0368 -DE/DX = 0.0 ! ! D59 D(6,11,14,15) 55.3344 -DE/DX = 0.0 ! ! D60 D(6,11,14,16) 170.8542 -DE/DX = 0.0 ! ! D61 D(6,11,14,17) -68.4233 -DE/DX = 0.0 ! ! D62 D(12,11,14,15) -46.0928 -DE/DX = 0.0 ! ! D63 D(12,11,14,16) 69.427 -DE/DX = 0.0 ! ! D64 D(12,11,14,17) -169.8505 -DE/DX = 0.0 ! ! D65 D(20,11,14,15) 155.9827 -DE/DX = 0.0 ! ! D66 D(20,11,14,16) -88.4975 -DE/DX = 0.0 ! ! D67 D(20,11,14,17) 32.2251 -DE/DX = 0.0 ! ! D68 D(6,11,20,21) -104.4097 -DE/DX = 0.0 ! ! D69 D(6,11,20,22) 65.8824 -DE/DX = 0.0 ! ! D70 D(12,11,20,21) -1.071 -DE/DX = 0.0 ! ! D71 D(12,11,20,22) 169.221 -DE/DX = 0.0 ! ! D72 D(14,11,20,21) 156.0319 -DE/DX = 0.0 ! ! D73 D(14,11,20,22) -33.676 -DE/DX = 0.0 ! ! D74 D(11,14,17,10) -0.0201 -DE/DX = 0.0 ! ! D75 D(11,14,17,18) 123.8093 -DE/DX = 0.0 ! ! D76 D(11,14,17,19) -119.8305 -DE/DX = 0.0 ! ! D77 D(15,14,17,10) -123.8534 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) -0.024 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) 116.3362 -DE/DX = 0.0 ! ! D80 D(16,14,17,10) 119.7852 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) -116.3855 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) -0.0252 -DE/DX = 0.0 ! ! D83 D(11,20,22,10) -0.0052 -DE/DX = 0.0 ! ! D84 D(11,20,22,23) -170.3355 -DE/DX = 0.0 ! ! D85 D(21,20,22,10) 170.3272 -DE/DX = 0.0 ! ! 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0000170,0.00002908,-0.00000711,0.00000005,0.00000360,0.00001470,0.0000 4080,-0.00001524,-0.00000237,0.00000102,-0.00000392|||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 19:55:58 2012.