Entering Link 1 = C:\G09W\l1.exe PID= 2688. 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 07-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\exo endo\endo\endo_opt_fre. chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(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: C -4.29816 0.91904 -0.37577 C -3.2243 0.36299 0.55536 C -2.49642 2.47911 -0.62536 C -3.84897 2.25959 -0.94191 C -1.92725 0.18573 -0.22926 C -1.47813 1.52578 -0.79664 O -0.71147 2.33232 2.11682 C -3.08244 1.92328 2.09983 C -2.56712 3.28845 1.48963 C -1.71506 1.39794 2.52386 C -1.30625 3.44878 1.44919 O -0.7845 4.45202 0.89705 O -1.44967 0.33074 3.1356 H -3.5073 2.25013 3.02588 H -2.76821 4.04014 2.22408 H -4.46271 0.23142 -1.1789 H -5.20848 1.05131 0.17079 H -3.96936 2.25513 -2.00511 H -4.44468 3.04173 -0.51966 H -3.53014 -0.45638 1.1718 H -2.22611 3.20554 -1.36302 H -0.53026 1.71319 -1.25634 H -1.41045 -0.74187 -0.36108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5262 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.2 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.4054 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.2657 calculate D2E/DX2 analytically ! ! R11 R(3,21) 1.07 calculate D2E/DX2 analytically ! ! R12 R(4,18) 1.07 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.07 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5229 calculate D2E/DX2 analytically ! ! R15 R(5,23) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,22) 1.07 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.4304 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.4304 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.5816 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.525 calculate D2E/DX2 analytically ! ! R21 R(8,14) 1.07 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.2717 calculate D2E/DX2 analytically ! ! R23 R(9,15) 1.07 calculate D2E/DX2 analytically ! ! R24 R(10,13) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.3903 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.3903 calculate D2E/DX2 analytically ! ! A4 A(4,1,16) 109.3903 calculate D2E/DX2 analytically ! ! A5 A(4,1,17) 109.3903 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 109.3908 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 109.0637 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 102.4321 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 115.4264 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 112.86 calculate D2E/DX2 analytically ! ! A11 A(5,2,20) 116.7532 calculate D2E/DX2 analytically ! ! A12 A(8,2,20) 99.0376 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 124.3006 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 103.6429 calculate D2E/DX2 analytically ! ! A15 A(4,3,21) 101.1723 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 112.2529 calculate D2E/DX2 analytically ! ! A17 A(6,3,21) 101.155 calculate D2E/DX2 analytically ! ! A18 A(9,3,21) 114.1372 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.7183 calculate D2E/DX2 analytically ! ! A20 A(1,4,18) 109.4217 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 109.4217 calculate D2E/DX2 analytically ! ! A22 A(3,4,18) 109.4217 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 109.4217 calculate D2E/DX2 analytically ! ! A24 A(18,4,19) 109.4219 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 109.8738 calculate D2E/DX2 analytically ! ! A26 A(2,5,23) 125.0631 calculate D2E/DX2 analytically ! ! A27 A(6,5,23) 125.0631 calculate D2E/DX2 analytically ! ! A28 A(3,6,5) 109.7429 calculate D2E/DX2 analytically ! ! A29 A(3,6,22) 125.1285 calculate D2E/DX2 analytically ! ! A30 A(5,6,22) 125.1285 calculate D2E/DX2 analytically ! ! A31 A(10,7,11) 110.5455 calculate D2E/DX2 analytically ! ! A32 A(2,8,9) 111.2426 calculate D2E/DX2 analytically ! ! A33 A(2,8,10) 90.4985 calculate D2E/DX2 analytically ! ! A34 A(2,8,14) 142.9984 calculate D2E/DX2 analytically ! ! A35 A(9,8,10) 96.4583 calculate D2E/DX2 analytically ! ! A36 A(9,8,14) 101.5144 calculate D2E/DX2 analytically ! ! A37 A(10,8,14) 102.7454 calculate D2E/DX2 analytically ! ! A38 A(3,9,8) 93.5537 calculate D2E/DX2 analytically ! ! A39 A(3,9,11) 89.1072 calculate D2E/DX2 analytically ! ! A40 A(3,9,15) 153.8411 calculate D2E/DX2 analytically ! ! A41 A(8,9,11) 116.3681 calculate D2E/DX2 analytically ! ! A42 A(8,9,15) 106.279 calculate D2E/DX2 analytically ! ! A43 A(11,9,15) 96.8689 calculate D2E/DX2 analytically ! ! A44 A(7,10,8) 108.9629 calculate D2E/DX2 analytically ! ! A45 A(7,10,13) 122.9812 calculate D2E/DX2 analytically ! ! A46 A(8,10,13) 128.0556 calculate D2E/DX2 analytically ! ! A47 A(7,11,9) 107.4003 calculate D2E/DX2 analytically ! ! A48 A(7,11,12) 130.8935 calculate D2E/DX2 analytically ! ! A49 A(9,11,12) 121.7058 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -59.542 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 60.2645 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) 166.6985 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,5) 60.5564 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,8) -179.637 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,20) -73.203 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,5) -179.6405 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) -59.834 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,20) 46.6 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 9.9993 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,18) 130.0598 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) -110.0611 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,3) -110.0992 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,18) 9.9613 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,19) 129.8404 calculate D2E/DX2 analytically ! ! D16 D(17,1,4,3) 130.0978 calculate D2E/DX2 analytically ! ! D17 D(17,1,4,18) -109.8418 calculate D2E/DX2 analytically ! ! D18 D(17,1,4,19) 10.0374 calculate D2E/DX2 analytically ! ! D19 D(1,2,5,6) 59.4798 calculate D2E/DX2 analytically ! ! D20 D(1,2,5,23) -120.5202 calculate D2E/DX2 analytically ! ! D21 D(8,2,5,6) -53.654 calculate D2E/DX2 analytically ! ! D22 D(8,2,5,23) 126.346 calculate D2E/DX2 analytically ! ! D23 D(20,2,5,6) -167.4474 calculate D2E/DX2 analytically ! ! D24 D(20,2,5,23) 12.5526 calculate D2E/DX2 analytically ! ! D25 D(1,2,8,9) -64.0289 calculate D2E/DX2 analytically ! ! D26 D(1,2,8,10) -161.1558 calculate D2E/DX2 analytically ! ! D27 D(1,2,8,14) 86.6261 calculate D2E/DX2 analytically ! ! D28 D(5,2,8,9) 53.0946 calculate D2E/DX2 analytically ! ! D29 D(5,2,8,10) -44.0322 calculate D2E/DX2 analytically ! ! D30 D(5,2,8,14) -156.2503 calculate D2E/DX2 analytically ! ! D31 D(20,2,8,9) 177.2692 calculate D2E/DX2 analytically ! ! D32 D(20,2,8,10) 80.1424 calculate D2E/DX2 analytically ! ! D33 D(20,2,8,14) -32.0757 calculate D2E/DX2 analytically ! ! D34 D(6,3,4,1) 47.2148 calculate D2E/DX2 analytically ! ! D35 D(6,3,4,18) -72.8456 calculate D2E/DX2 analytically ! ! D36 D(6,3,4,19) 167.2752 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) -82.3762 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,18) 157.5634 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,19) 37.6842 calculate D2E/DX2 analytically ! ! D40 D(21,3,4,1) 159.1431 calculate D2E/DX2 analytically ! ! D41 D(21,3,4,18) 39.0827 calculate D2E/DX2 analytically ! ! D42 D(21,3,4,19) -80.7965 calculate D2E/DX2 analytically ! ! D43 D(4,3,6,5) -47.2814 calculate D2E/DX2 analytically ! ! D44 D(4,3,6,22) 132.7186 calculate D2E/DX2 analytically ! ! D45 D(9,3,6,5) 78.7073 calculate D2E/DX2 analytically ! ! D46 D(9,3,6,22) -101.2927 calculate D2E/DX2 analytically ! ! D47 D(21,3,6,5) -159.2182 calculate D2E/DX2 analytically ! ! D48 D(21,3,6,22) 20.7818 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,8) 67.1995 calculate D2E/DX2 analytically ! ! D50 D(4,3,9,11) -176.4361 calculate D2E/DX2 analytically ! ! D51 D(4,3,9,15) -72.574 calculate D2E/DX2 analytically ! ! D52 D(6,3,9,8) -69.3422 calculate D2E/DX2 analytically ! ! D53 D(6,3,9,11) 47.0222 calculate D2E/DX2 analytically ! ! D54 D(6,3,9,15) 150.8842 calculate D2E/DX2 analytically ! ! D55 D(21,3,9,8) 176.3016 calculate D2E/DX2 analytically ! ! D56 D(21,3,9,11) -67.3341 calculate D2E/DX2 analytically ! ! D57 D(21,3,9,15) 36.528 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,3) -9.8796 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,22) 170.1204 calculate D2E/DX2 analytically ! ! D60 D(23,5,6,3) 170.1204 calculate D2E/DX2 analytically ! ! D61 D(23,5,6,22) -9.8796 calculate D2E/DX2 analytically ! ! D62 D(11,7,10,8) 0.0 calculate D2E/DX2 analytically ! ! D63 D(11,7,10,13) -179.8004 calculate D2E/DX2 analytically ! ! D64 D(10,7,11,9) 3.3313 calculate D2E/DX2 analytically ! ! D65 D(10,7,11,12) -176.892 calculate D2E/DX2 analytically ! ! D66 D(2,8,9,3) 2.8167 calculate D2E/DX2 analytically ! ! D67 D(2,8,9,11) -87.9488 calculate D2E/DX2 analytically ! ! D68 D(2,8,9,15) 165.5629 calculate D2E/DX2 analytically ! ! D69 D(10,8,9,3) 95.8776 calculate D2E/DX2 analytically ! ! D70 D(10,8,9,11) 5.1121 calculate D2E/DX2 analytically ! ! D71 D(10,8,9,15) -101.3762 calculate D2E/DX2 analytically ! ! D72 D(14,8,9,3) -159.6658 calculate D2E/DX2 analytically ! ! D73 D(14,8,9,11) 109.5687 calculate D2E/DX2 analytically ! ! D74 D(14,8,9,15) 3.0805 calculate D2E/DX2 analytically ! ! D75 D(2,8,10,7) 108.8749 calculate D2E/DX2 analytically ! ! D76 D(2,8,10,13) -71.3378 calculate D2E/DX2 analytically ! ! D77 D(9,8,10,7) -2.5715 calculate D2E/DX2 analytically ! ! D78 D(9,8,10,13) 177.2158 calculate D2E/DX2 analytically ! ! D79 D(14,8,10,7) -105.9609 calculate D2E/DX2 analytically ! ! D80 D(14,8,10,13) 73.8264 calculate D2E/DX2 analytically ! ! D81 D(3,9,11,7) -98.9583 calculate D2E/DX2 analytically ! ! D82 D(3,9,11,12) 81.2401 calculate D2E/DX2 analytically ! ! D83 D(8,9,11,7) -5.4344 calculate D2E/DX2 analytically ! ! D84 D(8,9,11,12) 174.764 calculate D2E/DX2 analytically ! ! D85 D(15,9,11,7) 106.5801 calculate D2E/DX2 analytically ! ! D86 D(15,9,11,12) -73.2215 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.298160 0.919036 -0.375773 2 6 0 -3.224295 0.362992 0.555364 3 6 0 -2.496421 2.479114 -0.625362 4 6 0 -3.848969 2.259590 -0.941911 5 6 0 -1.927248 0.185733 -0.229263 6 6 0 -1.478131 1.525785 -0.796642 7 8 0 -0.711469 2.332323 2.116818 8 6 0 -3.082436 1.923281 2.099830 9 6 0 -2.567116 3.288451 1.489628 10 6 0 -1.715061 1.397937 2.523862 11 6 0 -1.306252 3.448779 1.449195 12 8 0 -0.784502 4.452016 0.897050 13 8 0 -1.449674 0.330737 3.135603 14 1 0 -3.507302 2.250127 3.025876 15 1 0 -2.768211 4.040141 2.224082 16 1 0 -4.462710 0.231424 -1.178899 17 1 0 -5.208476 1.051309 0.170788 18 1 0 -3.969360 2.255129 -2.005107 19 1 0 -4.444679 3.041726 -0.519663 20 1 0 -3.530137 -0.456377 1.171801 21 1 0 -2.226112 3.205537 -1.363023 22 1 0 -0.530264 1.713192 -1.256345 23 1 0 -1.410448 -0.741868 -0.361076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.396331 2.530195 0.000000 4 C 1.522948 2.495824 1.406336 0.000000 5 C 2.486046 1.526235 2.395923 2.915779 0.000000 6 C 2.915105 2.495815 1.405378 2.486051 1.522945 7 O 4.590724 3.553969 3.275233 4.382354 3.404418 8 C 2.935149 2.200000 2.842364 3.154816 3.127013 9 C 3.477119 3.140548 2.265659 2.934976 3.604286 10 C 3.912752 2.687728 3.420100 4.160240 3.015652 11 C 4.322224 3.741644 2.580802 3.687406 3.721602 12 O 5.142744 4.773830 3.023366 4.192787 4.558028 13 O 4.559575 3.131765 4.456014 5.109130 3.401679 14 H 3.737442 3.121666 3.795504 3.982481 4.165840 15 H 4.340655 4.063749 3.260369 3.789711 4.645706 16 H 1.070000 2.135100 3.037237 2.132206 2.707853 17 H 1.070000 2.135100 3.166658 2.132206 3.416975 18 H 2.132600 3.269758 2.030619 1.070000 3.406794 19 H 2.132600 3.133789 2.030619 1.070000 3.818179 20 H 2.208304 1.070000 3.593810 3.456286 2.223632 21 H 3.239773 3.571643 1.070000 1.925049 3.239436 22 H 3.950080 3.516124 2.202395 3.378050 2.310756 23 H 3.331321 2.313141 3.409385 3.910564 1.070000 6 7 8 9 10 6 C 0.000000 7 O 3.118737 0.000000 8 C 3.334868 2.406053 0.000000 9 C 3.085435 2.179673 1.581641 0.000000 10 C 3.331400 1.430371 1.524961 2.317258 0.000000 11 C 2.961626 1.430371 2.430082 1.271660 2.351167 12 O 3.451455 2.446684 3.622385 2.209693 3.583274 13 O 4.109926 2.364152 2.504982 3.564545 1.258400 14 H 4.387920 2.941059 1.070000 2.078972 2.047041 15 H 4.136553 2.675507 2.143658 1.070000 2.860112 16 H 3.275546 5.417319 3.939239 4.478809 4.756130 17 H 3.882849 5.064691 3.000263 3.704176 4.226234 18 H 2.863312 5.254530 4.212750 3.904769 5.131102 19 H 3.342933 4.625056 3.157272 2.761044 4.406348 20 H 3.466188 4.076125 2.593154 3.879711 2.925927 21 H 1.924014 3.894347 3.790622 2.874157 4.316997 22 H 1.070000 3.434295 4.221567 3.764382 3.974052 23 H 2.310097 4.009885 3.994324 4.583280 3.604777 11 12 13 14 15 11 C 0.000000 12 O 1.258400 0.000000 13 O 3.547777 4.736930 0.000000 14 H 2.960965 4.098030 2.816013 0.000000 15 H 1.757124 2.421932 4.040927 2.096015 0.000000 16 H 5.217421 5.970944 5.263381 4.761103 5.381258 17 H 4.754948 5.627060 4.841274 3.533083 4.370815 18 H 4.522073 4.836543 6.039785 5.052159 4.745005 19 H 3.727173 4.170478 5.447979 3.751819 3.366825 20 H 4.502539 5.630836 2.967219 3.280743 4.680438 21 H 2.968817 2.956328 5.394901 4.670834 3.722601 22 H 3.306714 3.493265 4.695284 5.242944 4.747259 23 H 4.566120 5.380624 3.657702 4.981995 5.603051 16 17 18 19 20 16 H 0.000000 17 H 1.746435 0.000000 18 H 2.240847 2.778329 0.000000 19 H 2.886645 2.240952 1.746771 0.000000 20 H 2.620793 2.468191 4.199753 3.991762 0.000000 21 H 3.725805 3.985946 2.086734 2.379103 4.640628 22 H 4.203066 4.935632 3.561140 4.198850 4.427433 23 H 3.306423 4.233601 4.269995 4.852555 2.631406 21 22 23 21 H 0.000000 22 H 2.261498 0.000000 23 H 4.153457 2.757454 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.465482 0.357708 -0.707029 2 6 0 -1.387427 1.235702 -0.077496 3 6 0 -0.975538 -1.233905 0.287574 4 6 0 -2.082720 -1.110035 -0.570671 5 6 0 -1.246901 0.871731 1.398028 6 6 0 -0.865257 -0.596235 1.535093 7 8 0 1.963765 0.196846 0.489064 8 6 0 0.394711 0.717925 -1.258974 9 6 0 0.794788 -0.798997 -1.057792 10 6 0 1.298452 1.279976 -0.166794 11 6 0 1.572004 -1.053758 -0.084061 12 8 0 1.876903 -2.234258 0.227432 13 8 0 1.475366 2.484984 0.149791 14 1 0 0.926818 0.962183 -2.154575 15 1 0 1.487600 -1.032619 -1.839030 16 1 0 -3.397850 0.529261 -0.210885 17 1 0 -2.563981 0.604329 -1.743551 18 1 0 -2.908868 -1.657142 -0.166872 19 1 0 -1.832146 -1.503336 -1.533701 20 1 0 -1.448222 2.277718 -0.312881 21 1 0 -1.057587 -2.258374 0.585286 22 1 0 -0.559302 -1.070568 2.444103 23 1 0 -1.394530 1.547303 2.214550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1498411 0.8980041 0.6727433 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 467.3442411501 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) = 0.258187545415 A.U. after 18 cycles Convg = 0.3581D-08 -V/T = 1.0055 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 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= 69 RMS=1.35D-02 Max=1.22D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.07D-03 Max=3.61D-02 LinEq1: Iter= 2 NonCon= 69 RMS=7.68D-04 Max=9.30D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=3.55D-03 LinEq1: Iter= 4 NonCon= 69 RMS=5.57D-05 Max=9.50D-04 LinEq1: Iter= 5 NonCon= 60 RMS=1.43D-05 Max=1.62D-04 LinEq1: Iter= 6 NonCon= 20 RMS=3.02D-06 Max=2.42D-05 LinEq1: Iter= 7 NonCon= 0 RMS=4.82D-07 Max=4.81D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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 -- -1.54558 -1.46287 -1.40902 -1.34693 -1.20831 Alpha occ. eigenvalues -- -1.18525 -1.17760 -1.00897 -0.89576 -0.86846 Alpha occ. eigenvalues -- -0.81568 -0.76303 -0.68609 -0.67373 -0.65902 Alpha occ. eigenvalues -- -0.64292 -0.61767 -0.60450 -0.56616 -0.55916 Alpha occ. eigenvalues -- -0.54833 -0.53599 -0.52967 -0.51184 -0.49661 Alpha occ. eigenvalues -- -0.49007 -0.47377 -0.44688 -0.43784 -0.42319 Alpha occ. eigenvalues -- -0.41437 -0.40357 -0.36962 -0.33826 Alpha virt. eigenvalues -- -0.07345 -0.03353 0.01201 0.03551 0.05121 Alpha virt. eigenvalues -- 0.05932 0.09908 0.10276 0.10831 0.11419 Alpha virt. eigenvalues -- 0.11728 0.11870 0.12853 0.13182 0.13613 Alpha virt. eigenvalues -- 0.13829 0.14849 0.15209 0.15525 0.15635 Alpha virt. eigenvalues -- 0.15821 0.16214 0.16577 0.17223 0.17509 Alpha virt. eigenvalues -- 0.20475 0.22729 0.23909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.014535 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.006340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.146113 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.105339 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155576 7 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 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 H 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 H 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 C 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 C 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 C 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 O 6.285122 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.163652 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.313411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.722014 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.643654 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.318229 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 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 H 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 H 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 C 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 C 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 C 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 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.294737 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845708 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841612 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.905190 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897027 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894972 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.878180 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.864025 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.895012 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.823168 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.831354 Mulliken atomic charges: 1 1 C -0.155030 2 C -0.014535 3 C -0.006340 4 C -0.146113 5 C -0.105339 6 C -0.155576 7 O -0.285122 8 C -0.163652 9 C -0.313411 10 C 0.277986 11 C 0.356346 12 O -0.318229 13 O -0.294737 14 H 0.154292 15 H 0.158388 16 H 0.094810 17 H 0.102973 18 H 0.105028 19 H 0.121820 20 H 0.135975 21 H 0.104988 22 H 0.176832 23 H 0.168646 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042752 2 C 0.121441 3 C 0.098648 4 C 0.080736 5 C 0.063307 6 C 0.021256 7 O -0.285122 8 C -0.009360 9 C -0.155023 10 C 0.277986 11 C 0.356346 12 O -0.318229 13 O -0.294737 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.155030 2 C -0.014535 3 C -0.006340 4 C -0.146113 5 C -0.105339 6 C -0.155576 7 O -0.285122 8 C -0.163652 9 C -0.313411 10 C 0.277986 11 C 0.356346 12 O -0.318229 13 O -0.294737 14 H 0.154292 15 H 0.158388 16 H 0.094810 17 H 0.102973 18 H 0.105028 19 H 0.121820 20 H 0.135975 21 H 0.104988 22 H 0.176832 23 H 0.168646 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042752 2 C 0.121441 3 C 0.098648 4 C 0.080736 5 C 0.063307 6 C 0.021256 7 O -0.285122 8 C -0.009360 9 C -0.155023 10 C 0.277986 11 C 0.356346 12 O -0.318229 13 O -0.294737 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9504 Y= 0.1816 Z= -0.9663 Tot= 6.0311 N-N= 4.673442411501D+02 E-N=-8.370798931625D+02 KE=-4.685884551257D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.253 -18.410 118.753 -26.839 4.897 84.748 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032862948 0.011832033 0.030532471 2 6 0.030693121 0.023511962 -0.033156371 3 6 0.066851111 0.050490347 -0.006480151 4 6 -0.055599832 -0.050379831 0.033411716 5 6 -0.012595789 0.144108267 -0.002337600 6 6 -0.054125474 -0.152516368 0.079971003 7 8 0.040626245 -0.022289203 0.011718311 8 6 0.101872532 0.026335416 -0.058989250 9 6 -0.280243945 -0.127742388 -0.002081090 10 6 -0.000785720 -0.041386844 0.011623774 11 6 0.231581443 0.037691488 -0.046608559 12 8 0.037768273 -0.043281044 0.029459984 13 8 0.003924424 0.070668597 -0.037846192 14 1 -0.049223493 -0.018870785 0.012654020 15 1 -0.058415554 0.046727536 -0.000724183 16 1 -0.005534746 -0.026792278 -0.025513329 17 1 -0.031675189 0.002241472 0.019012083 18 1 -0.008336331 0.000703809 -0.042268258 19 1 -0.026535887 0.030273560 0.012881607 20 1 -0.002736262 -0.012372043 0.017119784 21 1 0.020086759 0.059582189 -0.003632520 22 1 0.012947342 -0.000577020 -0.003289275 23 1 0.006594023 -0.007958872 0.004542026 ------------------------------------------------------------------- Cartesian Forces: Max 0.280243945 RMS 0.062914773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.285963191 RMS 0.032426529 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05862 -0.01433 0.00202 0.00280 0.00498 Eigenvalues --- 0.00766 0.00886 0.01164 0.01404 0.01670 Eigenvalues --- 0.02000 0.02353 0.02616 0.03044 0.03316 Eigenvalues --- 0.03670 0.03738 0.03757 0.03940 0.04099 Eigenvalues --- 0.04303 0.04460 0.04676 0.05543 0.05798 Eigenvalues --- 0.05985 0.06833 0.07141 0.07375 0.08176 Eigenvalues --- 0.08351 0.08770 0.09698 0.10188 0.11070 Eigenvalues --- 0.12052 0.12468 0.16472 0.17527 0.18673 Eigenvalues --- 0.22076 0.24219 0.26212 0.29494 0.32564 Eigenvalues --- 0.33126 0.38160 0.39575 0.39736 0.40123 Eigenvalues --- 0.40367 0.40464 0.40517 0.40706 0.41413 Eigenvalues --- 0.43891 0.46137 0.46709 0.53847 0.64791 Eigenvalues --- 0.86792 0.94709 1.17167 Eigenvectors required to have negative eigenvalues: R10 R6 R19 R14 D67 1 0.60409 0.57189 -0.15271 0.15162 0.14123 R5 D69 A39 A33 D73 1 -0.13644 -0.13600 -0.13370 -0.12150 0.10861 RFO step: Lambda0=4.462541246D-02 Lambda=-2.22376240D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.03181122 RMS(Int)= 0.00133810 Iteration 2 RMS(Cart)= 0.00189812 RMS(Int)= 0.00029324 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00029324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00354 0.00000 -0.01154 -0.01112 2.87304 R2 2.87795 0.00539 0.00000 0.00316 0.00331 2.88127 R3 2.02201 0.03722 0.00000 0.01800 0.01800 2.04000 R4 2.02201 0.03694 0.00000 0.01690 0.01690 2.03890 R5 2.88417 -0.05135 0.00000 -0.07933 -0.07962 2.80454 R6 4.15740 -0.05020 0.00000 0.21589 0.21526 4.37266 R7 2.02201 0.02012 0.00000 0.00978 0.00978 2.03178 R8 2.65759 0.07973 0.00000 0.02768 0.02732 2.68491 R9 2.65578 0.01816 0.00000 -0.00688 -0.00654 2.64924 R10 4.28147 -0.05386 0.00000 0.02290 0.02342 4.30490 R11 2.02201 0.04803 0.00000 0.01996 0.01996 2.04197 R12 2.02201 0.04293 0.00000 0.01771 0.01771 2.03972 R13 2.02201 0.04199 0.00000 0.01738 0.01738 2.03939 R14 2.87795 -0.11369 0.00000 -0.03524 -0.03511 2.84284 R15 2.02201 0.00952 0.00000 0.00799 0.00799 2.03000 R16 2.02201 0.01278 0.00000 0.00795 0.00795 2.02996 R17 2.70301 -0.01425 0.00000 -0.00276 -0.00280 2.70021 R18 2.70301 -0.00940 0.00000 -0.01310 -0.01342 2.68959 R19 2.98887 -0.05433 0.00000 -0.07700 -0.07704 2.91183 R20 2.88176 0.02541 0.00000 -0.00856 -0.00826 2.87350 R21 2.02201 0.02473 0.00000 0.01326 0.01326 2.03527 R22 2.40309 0.28596 0.00000 0.06993 0.06976 2.47285 R23 2.02201 0.04331 0.00000 0.01410 0.01410 2.03611 R24 2.37803 -0.07750 0.00000 -0.02000 -0.02000 2.35803 R25 2.37803 -0.03177 0.00000 -0.01816 -0.01816 2.35988 A1 1.91767 0.00255 0.00000 0.00706 0.00736 1.92503 A2 1.90922 -0.00513 0.00000 -0.01132 -0.01143 1.89779 A3 1.90922 0.00093 0.00000 0.00384 0.00375 1.91298 A4 1.90922 0.00090 0.00000 0.00051 0.00050 1.90973 A5 1.90922 0.00095 0.00000 0.00088 0.00070 1.90992 A6 1.90923 -0.00021 0.00000 -0.00102 -0.00097 1.90826 A7 1.90352 0.01600 0.00000 0.03648 0.03582 1.93934 A8 1.78778 0.00814 0.00000 -0.03624 -0.03593 1.75185 A9 2.01457 -0.01089 0.00000 0.00243 0.00122 2.01579 A10 1.96978 -0.02098 0.00000 -0.02425 -0.02410 1.94568 A11 2.03773 0.00275 0.00000 0.01603 0.01541 2.05313 A12 1.72853 0.00211 0.00000 -0.01006 -0.00985 1.71868 A13 2.16946 -0.00713 0.00000 -0.00063 -0.00128 2.16818 A14 1.80891 -0.00084 0.00000 -0.00248 -0.00239 1.80652 A15 1.76579 0.01348 0.00000 0.01483 0.01503 1.78082 A16 1.95918 -0.01491 0.00000 -0.00761 -0.00711 1.95207 A17 1.76549 0.01970 0.00000 0.01855 0.01832 1.78381 A18 1.99207 -0.00788 0.00000 -0.02403 -0.02427 1.96780 A19 1.91494 -0.02713 0.00000 -0.00841 -0.00893 1.90601 A20 1.90977 0.00462 0.00000 -0.00125 -0.00115 1.90862 A21 1.90977 0.00954 0.00000 0.00604 0.00625 1.91602 A22 1.90977 0.01133 0.00000 0.00354 0.00370 1.91347 A23 1.90977 0.00783 0.00000 0.00207 0.00221 1.91198 A24 1.90977 -0.00616 0.00000 -0.00198 -0.00207 1.90770 A25 1.91766 0.02701 0.00000 0.01555 0.01528 1.93293 A26 2.18276 -0.01509 0.00000 0.00200 0.00211 2.18487 A27 2.18276 -0.01193 0.00000 -0.01755 -0.01744 2.16532 A28 1.91538 0.00880 0.00000 0.01314 0.01339 1.92877 A29 2.18390 -0.00092 0.00000 0.00140 0.00118 2.18508 A30 2.18390 -0.00789 0.00000 -0.01455 -0.01477 2.16914 A31 1.92938 -0.01295 0.00000 -0.01447 -0.01476 1.91462 A32 1.94155 0.00599 0.00000 -0.02033 -0.02054 1.92101 A33 1.57950 -0.00477 0.00000 -0.04539 -0.04511 1.53439 A34 2.49579 -0.02621 0.00000 -0.00214 -0.00204 2.49375 A35 1.68351 0.01042 0.00000 0.02217 0.02173 1.70524 A36 1.77176 0.01597 0.00000 0.02645 0.02642 1.79818 A37 1.79324 0.00970 0.00000 0.02466 0.02394 1.81719 A38 1.63282 0.00452 0.00000 0.02143 0.02122 1.65404 A39 1.55521 -0.00476 0.00000 -0.01218 -0.01201 1.54320 A40 2.68503 -0.02217 0.00000 -0.05630 -0.05596 2.62908 A41 2.03101 -0.04637 0.00000 -0.01608 -0.01571 2.01530 A42 1.85492 0.01704 0.00000 0.01699 0.01650 1.87141 A43 1.69068 0.02190 0.00000 0.03614 0.03674 1.72742 A44 1.90176 0.05982 0.00000 0.00499 0.00539 1.90715 A45 2.14643 -0.05468 0.00000 -0.02528 -0.02549 2.12094 A46 2.23499 -0.00512 0.00000 0.02028 0.02008 2.25507 A47 1.87449 -0.01114 0.00000 0.00464 0.00430 1.87879 A48 2.28452 -0.06116 0.00000 -0.03887 -0.03870 2.24582 A49 2.12417 0.07230 0.00000 0.03423 0.03440 2.15857 D1 -1.03920 0.00926 0.00000 0.03012 0.03047 -1.00874 D2 1.05181 -0.00338 0.00000 -0.00030 -0.00076 1.05105 D3 2.90944 -0.00038 0.00000 -0.03146 -0.03155 2.87789 D4 1.05691 0.00875 0.00000 0.02807 0.02847 1.08538 D5 -3.13526 -0.00389 0.00000 -0.00235 -0.00276 -3.13801 D6 -1.27763 -0.00089 0.00000 -0.03351 -0.03354 -1.31117 D7 -3.13532 0.00594 0.00000 0.02229 0.02264 -3.11268 D8 -1.04430 -0.00670 0.00000 -0.00813 -0.00859 -1.05289 D9 0.81332 -0.00370 0.00000 -0.03929 -0.03937 0.77395 D10 0.17452 -0.00451 0.00000 -0.01439 -0.01442 0.16010 D11 2.26997 -0.00443 0.00000 -0.01599 -0.01605 2.25392 D12 -1.92093 -0.00334 0.00000 -0.01549 -0.01547 -1.93639 D13 -1.92159 -0.00034 0.00000 -0.00515 -0.00521 -1.92680 D14 0.17386 -0.00026 0.00000 -0.00676 -0.00684 0.16702 D15 2.26614 0.00083 0.00000 -0.00626 -0.00626 2.25988 D16 2.27064 -0.00121 0.00000 -0.00476 -0.00476 2.26587 D17 -1.91710 -0.00113 0.00000 -0.00636 -0.00639 -1.92349 D18 0.17519 -0.00004 0.00000 -0.00586 -0.00581 0.16938 D19 1.03812 0.00552 0.00000 -0.03441 -0.03488 1.00324 D20 -2.10347 0.00100 0.00000 -0.04599 -0.04648 -2.14995 D21 -0.93644 -0.00244 0.00000 0.00115 0.00126 -0.93518 D22 2.20515 -0.00696 0.00000 -0.01043 -0.01033 2.19482 D23 -2.92251 0.00837 0.00000 0.02126 0.02159 -2.90092 D24 0.21908 0.00385 0.00000 0.00968 0.00999 0.22908 D25 -1.11752 -0.00786 0.00000 -0.02981 -0.02980 -1.14731 D26 -2.81270 -0.01753 0.00000 -0.03463 -0.03527 -2.84797 D27 1.51191 -0.01321 0.00000 -0.01139 -0.01181 1.50010 D28 0.92668 0.00608 0.00000 -0.01925 -0.01887 0.90781 D29 -0.76851 -0.00359 0.00000 -0.02407 -0.02434 -0.79284 D30 -2.72708 0.00072 0.00000 -0.00084 -0.00088 -2.72796 D31 3.09393 0.00060 0.00000 -0.01806 -0.01781 3.07612 D32 1.39875 -0.00907 0.00000 -0.02288 -0.02328 1.37547 D33 -0.55983 -0.00475 0.00000 0.00036 0.00018 -0.55965 D34 0.82405 -0.02387 0.00000 -0.03118 -0.03110 0.79296 D35 -1.27140 -0.01986 0.00000 -0.02667 -0.02648 -1.29787 D36 2.91950 -0.02400 0.00000 -0.02766 -0.02756 2.89194 D37 -1.43774 0.00563 0.00000 -0.01656 -0.01683 -1.45456 D38 2.75000 0.00963 0.00000 -0.01204 -0.01221 2.73779 D39 0.65771 0.00550 0.00000 -0.01304 -0.01329 0.64442 D40 2.77757 0.00934 0.00000 0.00481 0.00475 2.78232 D41 0.68212 0.01335 0.00000 0.00933 0.00937 0.69149 D42 -1.41016 0.00921 0.00000 0.00833 0.00828 -1.40188 D43 -0.82522 0.00974 0.00000 0.01407 0.01427 -0.81095 D44 2.31638 0.01788 0.00000 0.03490 0.03499 2.35137 D45 1.37370 -0.01572 0.00000 0.00088 0.00125 1.37495 D46 -1.76789 -0.00758 0.00000 0.02170 0.02197 -1.74592 D47 -2.77888 -0.02042 0.00000 -0.02010 -0.01998 -2.79887 D48 0.36271 -0.01228 0.00000 0.00073 0.00074 0.36345 D49 1.17285 0.01170 0.00000 -0.01143 -0.01176 1.16109 D50 -3.07939 -0.03500 0.00000 -0.02800 -0.02812 -3.10751 D51 -1.26666 -0.00494 0.00000 0.00297 0.00245 -1.26420 D52 -1.21025 0.03364 0.00000 -0.00251 -0.00257 -1.21282 D53 0.82069 -0.01306 0.00000 -0.01908 -0.01892 0.80177 D54 2.63343 0.01700 0.00000 0.01189 0.01165 2.64508 D55 3.07704 0.02376 0.00000 -0.00535 -0.00547 3.07158 D56 -1.17520 -0.02294 0.00000 -0.02192 -0.02182 -1.19703 D57 0.63753 0.00712 0.00000 0.00905 0.00875 0.64629 D58 -0.17243 0.00334 0.00000 0.02229 0.02223 -0.15021 D59 2.96916 -0.00480 0.00000 0.00146 0.00173 2.97089 D60 2.96916 0.00786 0.00000 0.03387 0.03367 3.00283 D61 -0.17243 -0.00028 0.00000 0.01304 0.01317 -0.15926 D62 0.00000 -0.00502 0.00000 -0.02251 -0.02246 -0.02246 D63 -3.13811 -0.00885 0.00000 -0.01944 -0.01942 3.12565 D64 0.05814 0.00309 0.00000 0.00862 0.00855 0.06669 D65 -3.08735 0.00342 0.00000 0.00828 0.00824 -3.07910 D66 0.04916 -0.00835 0.00000 0.01915 0.01889 0.06805 D67 -1.53500 -0.00209 0.00000 0.02323 0.02318 -1.51182 D68 2.88962 -0.01781 0.00000 -0.02328 -0.02380 2.86581 D69 1.67338 -0.00858 0.00000 -0.02389 -0.02423 1.64915 D70 0.08922 -0.00231 0.00000 -0.01982 -0.01995 0.06928 D71 -1.76935 -0.01804 0.00000 -0.06632 -0.06692 -1.83627 D72 -2.78669 0.00666 0.00000 0.01141 0.01134 -2.77535 D73 1.91233 0.01292 0.00000 0.01549 0.01563 1.92796 D74 0.05376 -0.00280 0.00000 -0.03102 -0.03135 0.02241 D75 1.90023 0.00403 0.00000 -0.00374 -0.00393 1.89630 D76 -1.24508 0.00799 0.00000 -0.00713 -0.00739 -1.25247 D77 -0.04488 -0.00197 0.00000 0.02124 0.02184 -0.02304 D78 3.09300 0.00199 0.00000 0.01785 0.01838 3.11138 D79 -1.84937 -0.02293 0.00000 -0.01621 -0.01640 -1.86576 D80 1.28851 -0.01897 0.00000 -0.01960 -0.01986 1.26865 D81 -1.72715 -0.00406 0.00000 -0.01012 -0.00996 -1.73711 D82 1.41791 -0.00402 0.00000 -0.00963 -0.00948 1.40843 D83 -0.09485 -0.00207 0.00000 0.00752 0.00761 -0.08724 D84 3.05021 -0.00203 0.00000 0.00802 0.00809 3.05830 D85 1.86017 0.01523 0.00000 0.04307 0.04283 1.90301 D86 -1.27796 0.01527 0.00000 0.04357 0.04331 -1.23464 Item Value Threshold Converged? Maximum Force 0.285963 0.000450 NO RMS Force 0.032427 0.000300 NO Maximum Displacement 0.175788 0.001800 NO RMS Displacement 0.032543 0.001200 NO Predicted change in Energy=-5.049867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.297456 0.899353 -0.384945 2 6 0 -3.205401 0.329765 0.506369 3 6 0 -2.506883 2.481704 -0.627219 4 6 0 -3.874660 2.255727 -0.938308 5 6 0 -1.925645 0.198381 -0.233575 6 6 0 -1.493012 1.527316 -0.790241 7 8 0 -0.700115 2.307229 2.123380 8 6 0 -3.083719 1.980758 2.123033 9 6 0 -2.572278 3.294018 1.500079 10 6 0 -1.734421 1.407893 2.527280 11 6 0 -1.271131 3.424514 1.451587 12 8 0 -0.691479 4.384698 0.902467 13 8 0 -1.476407 0.341963 3.122480 14 1 0 -3.519855 2.306554 3.052338 15 1 0 -2.794711 4.085397 2.196620 16 1 0 -4.469284 0.215846 -1.202665 17 1 0 -5.207290 1.011612 0.184014 18 1 0 -4.008982 2.262811 -2.009267 19 1 0 -4.478545 3.034187 -0.497864 20 1 0 -3.502852 -0.488311 1.137457 21 1 0 -2.231935 3.233349 -1.353204 22 1 0 -0.531440 1.714625 -1.230939 23 1 0 -1.369933 -0.713275 -0.352047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520348 0.000000 3 C 2.401808 2.530571 0.000000 4 C 1.524702 2.498866 1.420794 0.000000 5 C 2.477855 1.484101 2.388798 2.920271 0.000000 6 C 2.902328 2.459187 1.401915 2.494946 1.504366 7 O 4.605939 3.577925 3.295549 4.410705 3.391813 8 C 2.988737 2.313911 2.854395 3.173800 3.173579 9 C 3.501996 3.189843 2.278054 2.952961 3.606475 10 C 3.912649 2.722173 3.420619 4.160499 3.020233 11 C 4.348325 3.769922 2.595652 3.722368 3.698120 12 O 5.177656 4.787398 3.042534 4.248954 4.509879 13 O 4.535530 3.135858 4.438538 5.089608 3.389031 14 H 3.794706 3.238601 3.820462 4.006710 4.217004 15 H 4.367333 4.138888 3.260176 3.787051 4.665836 16 H 1.079524 2.128656 3.052256 2.141162 2.722047 17 H 1.078942 2.139250 3.179854 2.140872 3.406600 18 H 2.140246 3.272741 2.052870 1.079373 3.428593 19 H 2.145474 3.153296 2.051688 1.079198 3.824780 20 H 2.207876 1.075173 3.595417 3.460749 2.199740 21 H 3.263654 3.582798 1.080565 1.956125 3.249371 22 H 3.945029 3.476514 2.203466 3.399345 2.288567 23 H 3.342460 2.278980 3.402390 3.928400 1.074228 6 7 8 9 10 6 C 0.000000 7 O 3.118675 0.000000 8 C 3.350093 2.405858 0.000000 9 C 3.087332 2.206185 1.540875 0.000000 10 C 3.328436 1.428891 1.520591 2.305345 0.000000 11 C 2.945231 1.423268 2.412622 1.308573 2.332062 12 O 3.416481 2.409685 3.604375 2.254801 3.548114 13 O 4.088364 2.337328 2.503596 3.542280 1.247814 14 H 4.413696 2.968821 1.077017 2.069419 2.066653 15 H 4.142408 2.748560 2.125664 1.077463 2.898721 16 H 3.278451 5.444547 4.011854 4.514266 4.776290 17 H 3.874401 5.074879 3.034567 3.726217 4.208178 18 H 2.890862 5.294275 4.244004 3.929760 5.146336 19 H 3.357015 4.655741 3.150294 2.773651 4.396197 20 H 3.437765 4.079512 2.691344 3.911965 2.941861 21 H 1.942545 3.910346 3.791931 2.874150 4.317171 22 H 1.074207 3.410437 4.223042 3.757388 3.957962 23 H 2.286352 3.962302 4.039912 4.575412 3.594820 11 12 13 14 15 11 C 0.000000 12 O 1.248793 0.000000 13 O 3.512285 4.678491 0.000000 14 H 2.978086 4.115864 2.835528 0.000000 15 H 1.820202 2.487569 4.075346 2.102943 0.000000 16 H 5.250598 6.006888 5.261188 4.835031 5.415973 17 H 4.787712 5.682115 4.796093 3.570937 4.395370 18 H 4.563211 4.897594 6.036425 5.085371 4.741916 19 H 3.773621 4.257543 5.419206 3.748662 3.346727 20 H 4.515468 5.630741 2.955698 3.387968 4.747852 21 H 2.970950 2.964230 5.381699 4.682572 3.693772 22 H 3.266008 3.421450 4.661483 5.256184 4.742480 23 H 4.514881 5.293716 3.632795 5.033027 5.617201 16 17 18 19 20 16 H 0.000000 17 H 1.760902 0.000000 18 H 2.247787 2.794981 0.000000 19 H 2.905146 2.255401 1.760639 0.000000 20 H 2.627927 2.462506 4.210310 4.004278 0.000000 21 H 3.759483 4.018941 2.128440 2.412162 4.655037 22 H 4.213520 4.935575 3.605497 4.225906 4.392211 23 H 3.345563 4.241215 4.309065 4.871160 2.611240 21 22 23 21 H 0.000000 22 H 2.283233 0.000000 23 H 4.161874 2.714815 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486212 0.362516 -0.677443 2 6 0 -1.430337 1.225552 -0.005316 3 6 0 -0.973580 -1.248997 0.262585 4 6 0 -2.095561 -1.109137 -0.597796 5 6 0 -1.237953 0.828508 1.411688 6 6 0 -0.854421 -0.622741 1.511172 7 8 0 1.967972 0.219953 0.486429 8 6 0 0.419415 0.698219 -1.291599 9 6 0 0.797291 -0.782247 -1.092291 10 6 0 1.285318 1.280290 -0.185435 11 6 0 1.589870 -1.029433 -0.080816 12 8 0 1.923050 -2.179826 0.272834 13 8 0 1.442930 2.472295 0.148215 14 1 0 0.938673 0.961473 -2.197708 15 1 0 1.461463 -1.053033 -1.896330 16 1 0 -3.428679 0.511520 -0.172541 17 1 0 -2.585526 0.652019 -1.712064 18 1 0 -2.925115 -1.678856 -0.207529 19 1 0 -1.843757 -1.473925 -1.581764 20 1 0 -1.482427 2.276522 -0.226098 21 1 0 -1.027382 -2.293272 0.535009 22 1 0 -0.517733 -1.099149 2.413169 23 1 0 -1.344112 1.482149 2.257531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1611765 0.8868779 0.6736612 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 467.0759086401 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) = 0.207352001451 A.U. after 17 cycles Convg = 0.4639D-08 -V/T = 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026428640 0.013767792 0.028232581 2 6 0.024484972 0.009267471 -0.036070348 3 6 0.059162282 0.048156942 -0.022169381 4 6 -0.043599790 -0.044313305 0.032868582 5 6 -0.012831027 0.119750063 -0.000937740 6 6 -0.050054010 -0.127313162 0.067824891 7 8 0.031946072 -0.017290697 0.007724396 8 6 0.096725312 0.034162213 -0.043798467 9 6 -0.216226319 -0.101829953 0.010804608 10 6 -0.004639381 -0.035556639 0.005448308 11 6 0.175940832 0.021070913 -0.041142335 12 8 0.029694160 -0.035991762 0.025558656 13 8 0.005618238 0.053983729 -0.027545165 14 1 -0.045889072 -0.019744911 0.008535505 15 1 -0.050626475 0.041249862 -0.010483497 16 1 -0.004897803 -0.021615513 -0.020464402 17 1 -0.025352729 0.000910085 0.015572512 18 1 -0.006556793 0.001409520 -0.033591371 19 1 -0.021538530 0.023698611 0.010437183 20 1 -0.002316899 -0.008682031 0.016156515 21 1 0.016087151 0.050894607 0.002373850 22 1 0.011148707 0.000350494 -0.001738577 23 1 0.007292463 -0.006334331 0.006403694 ------------------------------------------------------------------- Cartesian Forces: Max 0.216226319 RMS 0.050969557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.220103138 RMS 0.025860657 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 --- -0.07254 -0.01150 0.00203 0.00281 0.00485 Eigenvalues --- 0.00765 0.00888 0.01163 0.01405 0.01670 Eigenvalues --- 0.02000 0.02352 0.02630 0.03040 0.03315 Eigenvalues --- 0.03673 0.03735 0.03759 0.03960 0.04107 Eigenvalues --- 0.04302 0.04472 0.04677 0.05551 0.05797 Eigenvalues --- 0.05997 0.06844 0.07179 0.07380 0.08177 Eigenvalues --- 0.08354 0.08770 0.09695 0.10183 0.11077 Eigenvalues --- 0.12049 0.12467 0.16469 0.17487 0.18712 Eigenvalues --- 0.22114 0.24268 0.26296 0.29503 0.32590 Eigenvalues --- 0.33186 0.38214 0.39574 0.39718 0.40123 Eigenvalues --- 0.40368 0.40464 0.40530 0.40703 0.41437 Eigenvalues --- 0.43893 0.46128 0.46707 0.53784 0.64759 Eigenvalues --- 0.86555 0.94722 1.16667 Eigenvectors required to have negative eigenvalues: R6 R10 R14 R19 R5 1 0.60880 0.57086 0.16803 -0.16138 -0.14272 D67 D69 A39 A33 R9 1 0.13199 -0.12980 -0.12468 -0.12316 -0.11163 RFO step: Lambda0=2.254889718D-02 Lambda=-1.73236070D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03784740 RMS(Int)= 0.00102835 Iteration 2 RMS(Cart)= 0.00108942 RMS(Int)= 0.00041360 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00041360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87304 -0.00366 0.00000 -0.01142 -0.01089 2.86215 R2 2.88127 0.00478 0.00000 0.00317 0.00344 2.88471 R3 2.04000 0.02997 0.00000 0.01815 0.01815 2.05815 R4 2.03890 0.02969 0.00000 0.01698 0.01698 2.05588 R5 2.80454 -0.04331 0.00000 -0.07663 -0.07705 2.72749 R6 4.37266 -0.03893 0.00000 0.20219 0.20140 4.57406 R7 2.03178 0.01673 0.00000 0.01048 0.01048 2.04226 R8 2.68491 0.06310 0.00000 0.02799 0.02760 2.71251 R9 2.64924 0.01306 0.00000 -0.00509 -0.00465 2.64458 R10 4.30490 -0.04519 0.00000 -0.03194 -0.03129 4.27361 R11 2.04197 0.03790 0.00000 0.01886 0.01886 2.06083 R12 2.03972 0.03415 0.00000 0.01737 0.01737 2.05709 R13 2.03939 0.03341 0.00000 0.01710 0.01710 2.05648 R14 2.84284 -0.09143 0.00000 -0.03467 -0.03460 2.80824 R15 2.03000 0.00844 0.00000 0.00840 0.00840 2.03839 R16 2.02996 0.01075 0.00000 0.00856 0.00856 2.03852 R17 2.70021 -0.01199 0.00000 -0.00159 -0.00166 2.69855 R18 2.68959 -0.00885 0.00000 -0.01625 -0.01660 2.67299 R19 2.91183 -0.04636 0.00000 -0.07534 -0.07533 2.83650 R20 2.87350 0.01912 0.00000 -0.00991 -0.00961 2.86389 R21 2.03527 0.01997 0.00000 0.01300 0.01300 2.04826 R22 2.47285 0.22010 0.00000 0.06988 0.06974 2.54259 R23 2.03611 0.03397 0.00000 0.01364 0.01364 2.04975 R24 2.35803 -0.05809 0.00000 -0.01775 -0.01775 2.34028 R25 2.35988 -0.02513 0.00000 -0.01720 -0.01720 2.34268 A1 1.92503 0.00214 0.00000 0.00892 0.00932 1.93435 A2 1.89779 -0.00458 0.00000 -0.01286 -0.01296 1.88483 A3 1.91298 0.00095 0.00000 0.00404 0.00387 1.91685 A4 1.90973 0.00081 0.00000 0.00070 0.00062 1.91035 A5 1.90992 0.00100 0.00000 0.00033 0.00016 1.91008 A6 1.90826 -0.00038 0.00000 -0.00127 -0.00121 1.90706 A7 1.93934 0.01412 0.00000 0.03589 0.03501 1.97436 A8 1.75185 0.00547 0.00000 -0.03865 -0.03836 1.71349 A9 2.01579 -0.00869 0.00000 -0.00057 -0.00176 2.01403 A10 1.94568 -0.01869 0.00000 -0.03021 -0.03002 1.91566 A11 2.05313 0.00284 0.00000 0.01742 0.01680 2.06993 A12 1.71868 0.00147 0.00000 -0.00439 -0.00415 1.71453 A13 2.16818 -0.00696 0.00000 -0.00679 -0.00754 2.16064 A14 1.80652 -0.00142 0.00000 0.00341 0.00353 1.81004 A15 1.78082 0.01283 0.00000 0.01843 0.01882 1.79964 A16 1.95207 -0.01310 0.00000 -0.01065 -0.01010 1.94197 A17 1.78381 0.01813 0.00000 0.02131 0.02101 1.80482 A18 1.96780 -0.00782 0.00000 -0.02779 -0.02811 1.93969 A19 1.90601 -0.02049 0.00000 -0.00641 -0.00699 1.89902 A20 1.90862 0.00364 0.00000 -0.00153 -0.00145 1.90717 A21 1.91602 0.00734 0.00000 0.00525 0.00551 1.92154 A22 1.91347 0.00841 0.00000 0.00313 0.00328 1.91675 A23 1.91198 0.00604 0.00000 0.00141 0.00160 1.91358 A24 1.90770 -0.00489 0.00000 -0.00184 -0.00194 1.90577 A25 1.93293 0.02199 0.00000 0.01394 0.01359 1.94652 A26 2.18487 -0.01245 0.00000 0.00104 0.00120 2.18607 A27 2.16532 -0.00957 0.00000 -0.01510 -0.01494 2.15038 A28 1.92877 0.00909 0.00000 0.01847 0.01890 1.94767 A29 2.18508 -0.00230 0.00000 -0.00355 -0.00387 2.18121 A30 2.16914 -0.00693 0.00000 -0.01532 -0.01562 2.15352 A31 1.91462 -0.01107 0.00000 -0.01375 -0.01413 1.90050 A32 1.92101 0.00470 0.00000 -0.02551 -0.02570 1.89531 A33 1.53439 -0.00539 0.00000 -0.03952 -0.03900 1.49539 A34 2.49375 -0.02449 0.00000 -0.00918 -0.00910 2.48466 A35 1.70524 0.01079 0.00000 0.02501 0.02455 1.72979 A36 1.79818 0.01584 0.00000 0.03542 0.03539 1.83357 A37 1.81719 0.00848 0.00000 0.02161 0.02051 1.83769 A38 1.65404 0.00491 0.00000 0.02982 0.02943 1.68347 A39 1.54320 -0.00430 0.00000 0.00275 0.00346 1.54667 A40 2.62908 -0.02246 0.00000 -0.08062 -0.08022 2.54885 A41 2.01530 -0.03795 0.00000 -0.01958 -0.01932 1.99598 A42 1.87141 0.01636 0.00000 0.02100 0.01983 1.89124 A43 1.72742 0.02057 0.00000 0.03852 0.03993 1.76735 A44 1.90715 0.04533 0.00000 0.00295 0.00329 1.91044 A45 2.12094 -0.04399 0.00000 -0.02631 -0.02649 2.09445 A46 2.25507 -0.00132 0.00000 0.02332 0.02314 2.27822 A47 1.87879 -0.00730 0.00000 0.00628 0.00595 1.88474 A48 2.24582 -0.05153 0.00000 -0.04088 -0.04071 2.20511 A49 2.15857 0.05883 0.00000 0.03460 0.03477 2.19333 D1 -1.00874 0.00972 0.00000 0.03353 0.03399 -0.97475 D2 1.05105 -0.00300 0.00000 -0.00702 -0.00749 1.04356 D3 2.87789 -0.00109 0.00000 -0.03316 -0.03310 2.84479 D4 1.08538 0.00916 0.00000 0.03178 0.03224 1.11763 D5 -3.13801 -0.00356 0.00000 -0.00878 -0.00924 3.13593 D6 -1.31117 -0.00164 0.00000 -0.03491 -0.03485 -1.34602 D7 -3.11268 0.00651 0.00000 0.02490 0.02530 -3.08738 D8 -1.05289 -0.00621 0.00000 -0.01566 -0.01618 -1.06907 D9 0.77395 -0.00429 0.00000 -0.04179 -0.04179 0.73216 D10 0.16010 -0.00409 0.00000 -0.01576 -0.01571 0.14439 D11 2.25392 -0.00406 0.00000 -0.01675 -0.01680 2.23712 D12 -1.93639 -0.00332 0.00000 -0.01674 -0.01670 -1.95309 D13 -1.92680 -0.00028 0.00000 -0.00586 -0.00586 -1.93266 D14 0.16702 -0.00025 0.00000 -0.00685 -0.00695 0.16007 D15 2.25988 0.00049 0.00000 -0.00684 -0.00684 2.25304 D16 2.26587 -0.00092 0.00000 -0.00493 -0.00486 2.26102 D17 -1.92349 -0.00089 0.00000 -0.00592 -0.00595 -1.92944 D18 0.16938 -0.00015 0.00000 -0.00591 -0.00584 0.16353 D19 1.00324 0.00116 0.00000 -0.03993 -0.04044 0.96279 D20 -2.14995 -0.00235 0.00000 -0.05032 -0.05093 -2.20088 D21 -0.93518 -0.00296 0.00000 0.00362 0.00388 -0.93130 D22 2.19482 -0.00647 0.00000 -0.00678 -0.00660 2.18822 D23 -2.90092 0.00697 0.00000 0.02018 0.02068 -2.88024 D24 0.22908 0.00346 0.00000 0.00978 0.01020 0.23928 D25 -1.14731 -0.00621 0.00000 -0.03296 -0.03297 -1.18029 D26 -2.84797 -0.01579 0.00000 -0.04494 -0.04570 -2.89367 D27 1.50010 -0.01146 0.00000 -0.02253 -0.02313 1.47697 D28 0.90781 0.00527 0.00000 -0.02503 -0.02443 0.88338 D29 -0.79284 -0.00431 0.00000 -0.03702 -0.03716 -0.83000 D30 -2.72796 0.00002 0.00000 -0.01461 -0.01458 -2.74254 D31 3.07612 0.00105 0.00000 -0.02082 -0.02041 3.05572 D32 1.37547 -0.00853 0.00000 -0.03280 -0.03314 1.34233 D33 -0.55965 -0.00420 0.00000 -0.01039 -0.01056 -0.57021 D34 0.79296 -0.02181 0.00000 -0.03350 -0.03340 0.75956 D35 -1.29787 -0.01884 0.00000 -0.02961 -0.02934 -1.32722 D36 2.89194 -0.02173 0.00000 -0.03015 -0.02998 2.86196 D37 -1.45456 0.00505 0.00000 -0.01555 -0.01591 -1.47048 D38 2.73779 0.00802 0.00000 -0.01167 -0.01186 2.72593 D39 0.64442 0.00513 0.00000 -0.01220 -0.01249 0.63193 D40 2.78232 0.00921 0.00000 0.00652 0.00633 2.78865 D41 0.69149 0.01219 0.00000 0.01041 0.01038 0.70187 D42 -1.40188 0.00929 0.00000 0.00987 0.00975 -1.39214 D43 -0.81095 0.01020 0.00000 0.01573 0.01583 -0.79512 D44 2.35137 0.01768 0.00000 0.03666 0.03665 2.38802 D45 1.37495 -0.01338 0.00000 0.00254 0.00298 1.37793 D46 -1.74592 -0.00590 0.00000 0.02347 0.02380 -1.72212 D47 -2.79887 -0.01827 0.00000 -0.02291 -0.02286 -2.82173 D48 0.36345 -0.01079 0.00000 -0.00198 -0.00204 0.36141 D49 1.16109 0.00866 0.00000 -0.02154 -0.02200 1.13909 D50 -3.10751 -0.02972 0.00000 -0.04070 -0.04058 3.13509 D51 -1.26420 -0.00509 0.00000 0.00721 0.00616 -1.25804 D52 -1.21282 0.02898 0.00000 -0.00729 -0.00741 -1.22023 D53 0.80177 -0.00939 0.00000 -0.02645 -0.02599 0.77578 D54 2.64508 0.01523 0.00000 0.02146 0.02074 2.66582 D55 3.07158 0.01960 0.00000 -0.00961 -0.00984 3.06174 D56 -1.19703 -0.01877 0.00000 -0.02877 -0.02842 -1.22544 D57 0.64629 0.00585 0.00000 0.01914 0.01832 0.66460 D58 -0.15021 0.00397 0.00000 0.02593 0.02581 -0.12439 D59 2.97089 -0.00336 0.00000 0.00539 0.00554 2.97643 D60 3.00283 0.00746 0.00000 0.03606 0.03592 3.03875 D61 -0.15926 0.00013 0.00000 0.01552 0.01565 -0.14362 D62 -0.02246 -0.00489 0.00000 -0.02881 -0.02866 -0.05112 D63 3.12565 -0.00761 0.00000 -0.02338 -0.02330 3.10236 D64 0.06669 0.00258 0.00000 0.01056 0.01046 0.07714 D65 -3.07910 0.00287 0.00000 0.01087 0.01078 -3.06832 D66 0.06805 -0.00654 0.00000 0.02545 0.02533 0.09339 D67 -1.51182 -0.00078 0.00000 0.00989 0.00982 -1.50200 D68 2.86581 -0.01700 0.00000 -0.04001 -0.04106 2.82475 D69 1.64915 -0.00772 0.00000 -0.01135 -0.01153 1.63762 D70 0.06928 -0.00196 0.00000 -0.02691 -0.02704 0.04224 D71 -1.83627 -0.01817 0.00000 -0.07681 -0.07793 -1.91420 D72 -2.77535 0.00753 0.00000 0.02576 0.02603 -2.74932 D73 1.92796 0.01329 0.00000 0.01019 0.01052 1.93848 D74 0.02241 -0.00293 0.00000 -0.03970 -0.04036 -0.01795 D75 1.89630 0.00428 0.00000 -0.00089 -0.00101 1.89529 D76 -1.25247 0.00708 0.00000 -0.00711 -0.00738 -1.25985 D77 -0.02304 0.00013 0.00000 0.02976 0.03052 0.00748 D78 3.11138 0.00294 0.00000 0.02354 0.02415 3.13553 D79 -1.86576 -0.02155 0.00000 -0.01955 -0.01967 -1.88543 D80 1.26865 -0.01874 0.00000 -0.02577 -0.02604 1.24262 D81 -1.73711 -0.00449 0.00000 -0.02294 -0.02242 -1.75952 D82 1.40843 -0.00445 0.00000 -0.02301 -0.02252 1.38591 D83 -0.08724 -0.00148 0.00000 0.01121 0.01129 -0.07595 D84 3.05830 -0.00143 0.00000 0.01113 0.01119 3.06948 D85 1.90301 0.01526 0.00000 0.05109 0.05047 1.95348 D86 -1.23464 0.01531 0.00000 0.05102 0.05037 -1.18427 Item Value Threshold Converged? Maximum Force 0.220103 0.000450 NO RMS Force 0.025861 0.000300 NO Maximum Displacement 0.202364 0.001800 NO RMS Displacement 0.038011 0.001200 NO Predicted change in Energy=-4.935474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.294262 0.878509 -0.390468 2 6 0 -3.183088 0.295833 0.457913 3 6 0 -2.521487 2.493026 -0.622743 4 6 0 -3.903554 2.253104 -0.927217 5 6 0 -1.921372 0.214953 -0.238309 6 6 0 -1.512182 1.536574 -0.780760 7 8 0 -0.690015 2.278037 2.142602 8 6 0 -3.081675 2.037461 2.135772 9 6 0 -2.569651 3.293009 1.491984 10 6 0 -1.758548 1.416216 2.535947 11 6 0 -1.228190 3.388740 1.451609 12 8 0 -0.584393 4.296929 0.906126 13 8 0 -1.513095 0.353483 3.122492 14 1 0 -3.537190 2.362588 3.064010 15 1 0 -2.822776 4.132259 2.130825 16 1 0 -4.471783 0.200578 -1.224189 17 1 0 -5.203140 0.965735 0.201071 18 1 0 -4.052983 2.273625 -2.005281 19 1 0 -4.518730 3.023273 -0.466051 20 1 0 -3.472086 -0.522691 1.101690 21 1 0 -2.243734 3.273351 -1.332130 22 1 0 -0.538773 1.728962 -1.204002 23 1 0 -1.324727 -0.677439 -0.344057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514585 0.000000 3 C 2.409014 2.536373 0.000000 4 C 1.526520 2.503710 1.435401 0.000000 5 C 2.468616 1.443328 2.386952 2.925354 0.000000 6 C 2.885367 2.421915 1.399452 2.500705 1.486058 7 O 4.622306 3.603155 3.323799 4.444237 3.382498 8 C 3.032396 2.420489 2.851448 3.178662 3.210000 9 C 3.513931 3.229345 2.261496 2.951819 3.590071 10 C 3.909332 2.757317 3.423290 4.158718 3.027547 11 C 4.369817 3.791455 2.603431 3.755802 3.661864 12 O 5.208635 4.791960 3.056769 4.307574 4.445196 13 O 4.511255 3.145184 4.429591 5.071784 3.388343 14 H 3.835240 3.344938 3.826332 4.009502 4.257760 15 H 4.371393 4.200789 3.218695 3.748457 4.665899 16 H 1.089126 2.121149 3.069318 2.150335 2.734367 17 H 1.087927 2.143676 3.194143 2.149250 3.395104 18 H 2.147600 3.276538 2.074857 1.088565 3.450230 19 H 2.157803 3.174363 2.072365 1.088245 3.832075 20 H 2.205872 1.080718 3.601646 3.465208 2.178172 21 H 3.290389 3.598924 1.090543 1.989940 3.264071 22 H 3.935582 3.436309 2.202909 3.416589 2.266355 23 H 3.352799 2.245867 3.400257 3.946961 1.078671 6 7 8 9 10 6 C 0.000000 7 O 3.125983 0.000000 8 C 3.349680 2.403738 0.000000 9 C 3.060828 2.233047 1.501010 0.000000 10 C 3.328021 1.428012 1.515503 2.295669 0.000000 11 C 2.914557 1.414484 2.393624 1.345478 2.312557 12 O 3.365403 2.369800 3.585197 2.300508 3.511903 13 O 4.078612 2.311181 2.503965 3.523589 1.238420 14 H 4.423258 2.993751 1.083895 2.067143 2.082796 15 H 4.114920 2.826119 2.110742 1.084680 2.945097 16 H 3.277309 5.472923 4.073804 4.534185 4.793542 17 H 3.861738 5.085271 3.064683 3.744052 4.185666 18 H 2.915196 5.339898 4.259993 3.933228 5.159684 19 H 3.368776 4.692495 3.131524 2.775891 4.383290 20 H 3.409606 4.082585 2.788571 3.940341 2.958491 21 H 1.963561 3.934266 3.775700 2.842926 4.318144 22 H 1.078736 3.394719 4.208992 3.720087 3.946248 23 H 2.264443 3.914227 4.075181 4.548114 3.586923 11 12 13 14 15 11 C 0.000000 12 O 1.239691 0.000000 13 O 3.476465 4.617958 0.000000 14 H 2.997383 4.137288 2.852522 0.000000 15 H 1.885964 2.556827 4.120415 2.124373 0.000000 16 H 5.276852 6.035738 5.260309 4.892485 5.425262 17 H 4.820273 5.738186 4.746155 3.594859 4.406468 18 H 4.601416 4.959957 6.035896 5.096241 4.698437 19 H 3.826047 4.357072 5.388809 3.723072 3.293915 20 H 4.522920 5.621900 2.947705 3.489954 4.811371 21 H 2.965441 2.968318 5.376162 4.672105 3.614564 22 H 3.206622 3.324029 4.643253 5.254323 4.702507 23 H 4.446071 5.182218 3.621497 5.074611 5.612699 16 17 18 19 20 16 H 0.000000 17 H 1.775307 0.000000 18 H 2.254556 2.810947 0.000000 19 H 2.923113 2.268686 1.774295 0.000000 20 H 2.632912 2.454196 4.220201 4.015861 0.000000 21 H 3.797077 4.053873 2.173930 2.447088 4.673571 22 H 4.219589 4.930828 3.645323 4.249690 4.357807 23 H 3.383712 4.247266 4.348773 4.889970 2.593315 21 22 23 21 H 0.000000 22 H 2.304006 0.000000 23 H 4.174878 2.673574 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.503994 0.389002 -0.634283 2 6 0 -1.461780 1.221829 0.082762 3 6 0 -0.975518 -1.263495 0.223832 4 6 0 -2.116577 -1.087529 -0.629044 5 6 0 -1.214750 0.779782 1.434340 6 6 0 -0.840374 -0.657680 1.478101 7 8 0 1.981482 0.234029 0.471246 8 6 0 0.436658 0.676695 -1.316356 9 6 0 0.777300 -0.771607 -1.117824 10 6 0 1.279599 1.275513 -0.208377 11 6 0 1.597932 -1.011366 -0.078887 12 8 0 1.954181 -2.130626 0.317570 13 8 0 1.431345 2.454201 0.139979 14 1 0 0.933091 0.958971 -2.237606 15 1 0 1.390822 -1.095686 -1.951547 16 1 0 -3.452619 0.516970 -0.114734 17 1 0 -2.608037 0.732391 -1.661340 18 1 0 -2.951726 -1.676792 -0.254520 19 1 0 -1.872699 -1.413693 -1.638211 20 1 0 -1.500316 2.283530 -0.115378 21 1 0 -1.004192 -2.328011 0.458919 22 1 0 -0.472885 -1.148648 2.365555 23 1 0 -1.268483 1.403263 2.312927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1744295 0.8779193 0.6750965 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 467.0829734197 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) = 0.157754286709 A.U. after 17 cycles Convg = 0.4971D-08 -V/T = 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019846848 0.015676856 0.026056725 2 6 0.014494840 -0.004879167 -0.036695025 3 6 0.052491931 0.042664559 -0.037012510 4 6 -0.032608458 -0.038530874 0.031844387 5 6 -0.010325030 0.093153710 -0.000001834 6 6 -0.044125169 -0.098083877 0.053391120 7 8 0.023813366 -0.013673707 0.005336124 8 6 0.089327544 0.039110910 -0.026385146 9 6 -0.161304824 -0.075677359 0.021714040 10 6 -0.007082711 -0.030867392 0.000396299 11 6 0.129469355 0.008943437 -0.034709436 12 8 0.022903170 -0.026778234 0.021111949 13 8 0.006433654 0.038427666 -0.018315991 14 1 -0.042696371 -0.020063416 0.003823024 15 1 -0.042768418 0.034917762 -0.019419016 16 1 -0.004187124 -0.016633664 -0.015577716 17 1 -0.019346174 -0.000186594 0.012015336 18 1 -0.004791556 0.001964087 -0.025420431 19 1 -0.016880032 0.017492504 0.007982460 20 1 -0.001862107 -0.005734808 0.014439252 21 1 0.012144527 0.042110339 0.007633758 22 1 0.009305370 0.001148221 -0.000227028 23 1 0.007747372 -0.004500958 0.008019659 ------------------------------------------------------------------- Cartesian Forces: Max 0.161304824 RMS 0.040272778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.164185922 RMS 0.019856052 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08534 -0.00603 0.00215 0.00296 0.00484 Eigenvalues --- 0.00764 0.00893 0.01161 0.01408 0.01670 Eigenvalues --- 0.01995 0.02349 0.02679 0.03032 0.03308 Eigenvalues --- 0.03671 0.03720 0.03758 0.03966 0.04130 Eigenvalues --- 0.04302 0.04488 0.04673 0.05537 0.05784 Eigenvalues --- 0.06010 0.06850 0.07225 0.07393 0.08177 Eigenvalues --- 0.08346 0.08755 0.09686 0.10172 0.11050 Eigenvalues --- 0.12049 0.12460 0.16456 0.17521 0.18722 Eigenvalues --- 0.22120 0.24361 0.26559 0.29514 0.32626 Eigenvalues --- 0.33358 0.38323 0.39573 0.39693 0.40122 Eigenvalues --- 0.40369 0.40465 0.40546 0.40701 0.41506 Eigenvalues --- 0.43899 0.46135 0.46721 0.53727 0.64652 Eigenvalues --- 0.86242 0.94744 1.16110 Eigenvectors required to have negative eigenvalues: R6 R10 R14 R19 R5 1 0.63985 0.53273 0.17913 -0.15995 -0.13572 D69 A33 D67 A39 R9 1 -0.12536 -0.12372 0.12209 -0.11616 -0.11507 RFO step: Lambda0=5.492843867D-03 Lambda=-1.31030568D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04798553 RMS(Int)= 0.00137003 Iteration 2 RMS(Cart)= 0.00160573 RMS(Int)= 0.00055252 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00055251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86215 -0.00326 0.00000 -0.01135 -0.01085 2.85130 R2 2.88471 0.00438 0.00000 0.00286 0.00325 2.88795 R3 2.05815 0.02296 0.00000 0.01767 0.01767 2.07582 R4 2.05588 0.02268 0.00000 0.01650 0.01650 2.07238 R5 2.72749 -0.03168 0.00000 -0.04883 -0.04919 2.67831 R6 4.57406 -0.02661 0.00000 0.16345 0.16286 4.73692 R7 2.04226 0.01344 0.00000 0.01034 0.01034 2.05260 R8 2.71251 0.04830 0.00000 0.02903 0.02877 2.74129 R9 2.64458 0.00759 0.00000 0.00112 0.00138 2.64596 R10 4.27361 -0.03426 0.00000 -0.12166 -0.12120 4.15240 R11 2.06083 0.02826 0.00000 0.01696 0.01696 2.07779 R12 2.05709 0.02587 0.00000 0.01660 0.01660 2.07368 R13 2.05648 0.02530 0.00000 0.01630 0.01630 2.07279 R14 2.80824 -0.06674 0.00000 -0.03620 -0.03628 2.77196 R15 2.03839 0.00722 0.00000 0.00792 0.00792 2.04631 R16 2.03852 0.00869 0.00000 0.00883 0.00883 2.04735 R17 2.69855 -0.00878 0.00000 -0.00215 -0.00235 2.69620 R18 2.67299 -0.00600 0.00000 -0.01585 -0.01617 2.65681 R19 2.83650 -0.03598 0.00000 -0.05117 -0.05102 2.78548 R20 2.86389 0.01431 0.00000 -0.01062 -0.01045 2.85344 R21 2.04826 0.01520 0.00000 0.01104 0.01104 2.05931 R22 2.54259 0.16419 0.00000 0.07210 0.07211 2.61470 R23 2.04975 0.02556 0.00000 0.01247 0.01247 2.06222 R24 2.34028 -0.04038 0.00000 -0.01397 -0.01397 2.32630 R25 2.34268 -0.01701 0.00000 -0.01413 -0.01413 2.32855 A1 1.93435 0.00187 0.00000 0.00910 0.00948 1.94383 A2 1.88483 -0.00376 0.00000 -0.01186 -0.01189 1.87294 A3 1.91685 0.00072 0.00000 0.00369 0.00347 1.92031 A4 1.91035 0.00039 0.00000 0.00041 0.00027 1.91061 A5 1.91008 0.00122 0.00000 0.00022 0.00012 1.91020 A6 1.90706 -0.00052 0.00000 -0.00181 -0.00175 1.90530 A7 1.97436 0.01176 0.00000 0.02810 0.02703 2.00139 A8 1.71349 0.00290 0.00000 -0.03788 -0.03780 1.67569 A9 2.01403 -0.00657 0.00000 -0.00033 -0.00114 2.01289 A10 1.91566 -0.01636 0.00000 -0.03695 -0.03671 1.87895 A11 2.06993 0.00298 0.00000 0.01845 0.01785 2.08778 A12 1.71453 0.00113 0.00000 0.00499 0.00530 1.71983 A13 2.16064 -0.00613 0.00000 -0.01453 -0.01514 2.14550 A14 1.81004 -0.00276 0.00000 0.01404 0.01411 1.82415 A15 1.79964 0.01238 0.00000 0.02168 0.02228 1.82192 A16 1.94197 -0.01072 0.00000 -0.01125 -0.01072 1.93125 A17 1.80482 0.01584 0.00000 0.02150 0.02115 1.82597 A18 1.93969 -0.00767 0.00000 -0.03525 -0.03556 1.90413 A19 1.89902 -0.01366 0.00000 -0.00100 -0.00146 1.89757 A20 1.90717 0.00267 0.00000 -0.00169 -0.00164 1.90553 A21 1.92154 0.00490 0.00000 0.00238 0.00259 1.92413 A22 1.91675 0.00528 0.00000 0.00128 0.00134 1.91809 A23 1.91358 0.00442 0.00000 0.00038 0.00058 1.91416 A24 1.90577 -0.00358 0.00000 -0.00133 -0.00141 1.90436 A25 1.94652 0.01656 0.00000 0.01102 0.01087 1.95739 A26 2.18607 -0.00946 0.00000 -0.00307 -0.00300 2.18306 A27 2.15038 -0.00715 0.00000 -0.00808 -0.00801 2.14236 A28 1.94767 0.00900 0.00000 0.02313 0.02359 1.97126 A29 2.18121 -0.00337 0.00000 -0.01086 -0.01114 2.17007 A30 2.15352 -0.00588 0.00000 -0.01288 -0.01317 2.14035 A31 1.90050 -0.00799 0.00000 -0.00891 -0.00940 1.89110 A32 1.89531 0.00345 0.00000 -0.03101 -0.03126 1.86405 A33 1.49539 -0.00547 0.00000 -0.02772 -0.02701 1.46838 A34 2.48466 -0.02274 0.00000 -0.01722 -0.01708 2.46758 A35 1.72979 0.01070 0.00000 0.02622 0.02599 1.75578 A36 1.83357 0.01541 0.00000 0.04456 0.04438 1.87795 A37 1.83769 0.00720 0.00000 0.01544 0.01404 1.85174 A38 1.68347 0.00526 0.00000 0.03640 0.03579 1.71926 A39 1.54667 -0.00374 0.00000 0.02575 0.02732 1.57399 A40 2.54885 -0.02210 0.00000 -0.10383 -0.10359 2.44527 A41 1.99598 -0.02968 0.00000 -0.02758 -0.02772 1.96826 A42 1.89124 0.01502 0.00000 0.02475 0.02311 1.91435 A43 1.76735 0.01920 0.00000 0.03795 0.04040 1.80775 A44 1.91044 0.03234 0.00000 0.00222 0.00232 1.91277 A45 2.09445 -0.03345 0.00000 -0.02591 -0.02598 2.06847 A46 2.27822 0.00114 0.00000 0.02361 0.02355 2.30177 A47 1.88474 -0.00559 0.00000 0.00778 0.00763 1.89237 A48 2.20511 -0.04076 0.00000 -0.04024 -0.04017 2.16494 A49 2.19333 0.04636 0.00000 0.03247 0.03254 2.22588 D1 -0.97475 0.01040 0.00000 0.03357 0.03401 -0.94074 D2 1.04356 -0.00249 0.00000 -0.01912 -0.01940 1.02416 D3 2.84479 -0.00140 0.00000 -0.03328 -0.03312 2.81167 D4 1.11763 0.00964 0.00000 0.03205 0.03245 1.15008 D5 3.13593 -0.00326 0.00000 -0.02064 -0.02097 3.11497 D6 -1.34602 -0.00217 0.00000 -0.03479 -0.03468 -1.38071 D7 -3.08738 0.00719 0.00000 0.02494 0.02528 -3.06209 D8 -1.06907 -0.00571 0.00000 -0.02775 -0.02813 -1.09720 D9 0.73216 -0.00461 0.00000 -0.04190 -0.04185 0.69031 D10 0.14439 -0.00323 0.00000 -0.01389 -0.01373 0.13067 D11 2.23712 -0.00342 0.00000 -0.01394 -0.01394 2.22318 D12 -1.95309 -0.00314 0.00000 -0.01518 -0.01510 -1.96819 D13 -1.93266 0.00002 0.00000 -0.00512 -0.00503 -1.93769 D14 0.16007 -0.00017 0.00000 -0.00516 -0.00524 0.15483 D15 2.25304 0.00011 0.00000 -0.00640 -0.00640 2.24664 D16 2.26102 -0.00033 0.00000 -0.00328 -0.00312 2.25790 D17 -1.92944 -0.00052 0.00000 -0.00333 -0.00333 -1.93277 D18 0.16353 -0.00024 0.00000 -0.00457 -0.00450 0.15904 D19 0.96279 -0.00292 0.00000 -0.03934 -0.03975 0.92304 D20 -2.20088 -0.00553 0.00000 -0.04583 -0.04646 -2.24734 D21 -0.93130 -0.00322 0.00000 0.01277 0.01314 -0.91815 D22 2.18822 -0.00583 0.00000 0.00628 0.00644 2.19465 D23 -2.88024 0.00546 0.00000 0.02216 0.02278 -2.85746 D24 0.23928 0.00285 0.00000 0.01567 0.01607 0.25535 D25 -1.18029 -0.00431 0.00000 -0.03567 -0.03565 -1.21593 D26 -2.89367 -0.01371 0.00000 -0.05509 -0.05589 -2.94956 D27 1.47697 -0.00976 0.00000 -0.03708 -0.03766 1.43931 D28 0.88338 0.00446 0.00000 -0.03570 -0.03472 0.84866 D29 -0.83000 -0.00494 0.00000 -0.05512 -0.05497 -0.88496 D30 -2.74254 -0.00100 0.00000 -0.03712 -0.03674 -2.77928 D31 3.05572 0.00156 0.00000 -0.02753 -0.02695 3.02877 D32 1.34233 -0.00784 0.00000 -0.04695 -0.04719 1.29514 D33 -0.57021 -0.00390 0.00000 -0.02895 -0.02897 -0.59918 D34 0.75956 -0.01924 0.00000 -0.03177 -0.03167 0.72789 D35 -1.32722 -0.01734 0.00000 -0.02986 -0.02958 -1.35680 D36 2.86196 -0.01897 0.00000 -0.02925 -0.02905 2.83291 D37 -1.47048 0.00434 0.00000 -0.01785 -0.01811 -1.48859 D38 2.72593 0.00624 0.00000 -0.01595 -0.01602 2.70991 D39 0.63193 0.00462 0.00000 -0.01534 -0.01549 0.61644 D40 2.78865 0.00903 0.00000 0.00715 0.00683 2.79547 D41 0.70187 0.01093 0.00000 0.00906 0.00892 0.71079 D42 -1.39214 0.00931 0.00000 0.00967 0.00945 -1.38268 D43 -0.79512 0.01064 0.00000 0.01672 0.01664 -0.77848 D44 2.38802 0.01728 0.00000 0.03295 0.03278 2.42079 D45 1.37793 -0.01086 0.00000 0.01239 0.01269 1.39062 D46 -1.72212 -0.00422 0.00000 0.02861 0.02882 -1.69329 D47 -2.82173 -0.01599 0.00000 -0.02229 -0.02240 -2.84413 D48 0.36141 -0.00935 0.00000 -0.00606 -0.00627 0.35515 D49 1.13909 0.00548 0.00000 -0.03590 -0.03654 1.10255 D50 3.13509 -0.02469 0.00000 -0.05985 -0.05909 3.07601 D51 -1.25804 -0.00529 0.00000 0.00208 0.00046 -1.25759 D52 -1.22023 0.02357 0.00000 -0.01987 -0.02015 -1.24038 D53 0.77578 -0.00660 0.00000 -0.04382 -0.04270 0.73308 D54 2.66582 0.01280 0.00000 0.01811 0.01684 2.68267 D55 3.06174 0.01519 0.00000 -0.01820 -0.01874 3.04300 D56 -1.22544 -0.01498 0.00000 -0.04215 -0.04129 -1.26673 D57 0.66460 0.00442 0.00000 0.01978 0.01825 0.68286 D58 -0.12439 0.00434 0.00000 0.02619 0.02591 -0.09849 D59 2.97643 -0.00212 0.00000 0.01030 0.01012 2.98655 D60 3.03875 0.00693 0.00000 0.03245 0.03237 3.07112 D61 -0.14362 0.00047 0.00000 0.01657 0.01658 -0.12703 D62 -0.05112 -0.00473 0.00000 -0.03474 -0.03454 -0.08566 D63 3.10236 -0.00649 0.00000 -0.02853 -0.02833 3.07402 D64 0.07714 0.00227 0.00000 0.01293 0.01277 0.08992 D65 -3.06832 0.00255 0.00000 0.01540 0.01520 -3.05312 D66 0.09339 -0.00526 0.00000 0.03379 0.03398 0.12737 D67 -1.50200 0.00016 0.00000 -0.00781 -0.00777 -1.50976 D68 2.82475 -0.01662 0.00000 -0.05475 -0.05620 2.76855 D69 1.63762 -0.00702 0.00000 0.00826 0.00837 1.64599 D70 0.04224 -0.00159 0.00000 -0.03335 -0.03338 0.00886 D71 -1.91420 -0.01837 0.00000 -0.08029 -0.08181 -1.99601 D72 -2.74932 0.00830 0.00000 0.04519 0.04613 -2.70319 D73 1.93848 0.01372 0.00000 0.00359 0.00438 1.94286 D74 -0.01795 -0.00306 0.00000 -0.04335 -0.04405 -0.06201 D75 1.89529 0.00432 0.00000 0.00214 0.00213 1.89742 D76 -1.25985 0.00605 0.00000 -0.00542 -0.00568 -1.26552 D77 0.00748 0.00190 0.00000 0.03825 0.03909 0.04657 D78 3.13553 0.00363 0.00000 0.03070 0.03128 -3.11637 D79 -1.88543 -0.02010 0.00000 -0.02236 -0.02226 -1.90770 D80 1.24262 -0.01837 0.00000 -0.02991 -0.03007 1.21255 D81 -1.75952 -0.00431 0.00000 -0.03649 -0.03532 -1.79484 D82 1.38591 -0.00434 0.00000 -0.03874 -0.03765 1.34826 D83 -0.07595 -0.00103 0.00000 0.01440 0.01438 -0.06157 D84 3.06948 -0.00106 0.00000 0.01215 0.01206 3.08154 D85 1.95348 0.01512 0.00000 0.05432 0.05320 2.00669 D86 -1.18427 0.01509 0.00000 0.05207 0.05088 -1.13339 Item Value Threshold Converged? Maximum Force 0.164186 0.000450 NO RMS Force 0.019856 0.000300 NO Maximum Displacement 0.242367 0.001800 NO RMS Displacement 0.047936 0.001200 NO Predicted change in Energy=-4.515990D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.290410 0.854685 -0.390491 2 6 0 -3.161486 0.262186 0.416409 3 6 0 -2.541528 2.515584 -0.604592 4 6 0 -3.936079 2.250121 -0.903049 5 6 0 -1.909215 0.238345 -0.246903 6 6 0 -1.532984 1.557783 -0.765753 7 8 0 -0.683983 2.244075 2.179820 8 6 0 -3.078551 2.088053 2.131849 9 6 0 -2.555807 3.287324 1.452735 10 6 0 -1.789754 1.422839 2.551985 11 6 0 -1.173177 3.339876 1.447335 12 8 0 -0.456138 4.184318 0.907772 13 8 0 -1.564671 0.366350 3.142405 14 1 0 -3.563458 2.415131 3.051313 15 1 0 -2.843926 4.180261 2.009997 16 1 0 -4.468797 0.185742 -1.243336 17 1 0 -5.199709 0.909984 0.220063 18 1 0 -4.099747 2.288168 -1.987454 19 1 0 -4.567607 3.004366 -0.417853 20 1 0 -3.438822 -0.560230 1.069498 21 1 0 -2.264946 3.328163 -1.291727 22 1 0 -0.552367 1.766136 -1.176555 23 1 0 -1.274274 -0.633146 -0.346636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508844 0.000000 3 C 2.421366 2.550410 0.000000 4 C 1.528238 2.508556 1.450627 0.000000 5 C 2.463856 1.417299 2.390310 2.930180 0.000000 6 C 2.870291 2.393345 1.400184 2.504605 1.466859 7 O 4.641467 3.629810 3.358145 4.481099 3.378332 8 C 3.058104 2.506671 2.821221 3.157884 3.232217 9 C 3.510564 3.254578 2.197357 2.920729 3.550088 10 C 3.903107 2.790958 3.423921 4.150707 3.041557 11 C 4.389866 3.806357 2.600432 3.787545 3.609943 12 O 5.241526 4.789934 3.069328 4.373807 4.360667 13 O 4.488816 3.160968 4.428706 5.053500 3.409179 14 H 3.848307 3.426291 3.797377 3.975306 4.284057 15 H 4.349036 4.241660 3.114269 3.661158 4.637455 16 H 1.098477 2.114157 3.090392 2.158992 2.747200 17 H 1.096658 2.147684 3.213087 2.157339 3.390650 18 H 2.154419 3.280777 2.095727 1.097347 3.468390 19 H 2.167652 3.192603 2.092552 1.096872 3.840201 20 H 2.204258 1.086190 3.615016 3.469335 2.170330 21 H 3.321570 3.622393 1.099517 2.026309 3.281034 22 H 3.927036 3.406891 2.201267 3.429075 2.244869 23 H 3.363427 2.223832 3.403964 3.963336 1.082863 6 7 8 9 10 6 C 0.000000 7 O 3.141369 0.000000 8 C 3.326569 2.400124 0.000000 9 C 2.993187 2.262907 1.474011 0.000000 10 C 3.330395 1.426767 1.509974 2.295974 0.000000 11 C 2.864101 1.405925 2.380351 1.383640 2.296835 12 O 3.295295 2.331214 3.573478 2.347380 3.479617 13 O 4.085856 2.286489 2.505456 3.517019 1.231026 14 H 4.407705 3.013326 1.089738 2.081234 2.092845 15 H 4.037419 2.905686 2.108847 1.091279 3.001401 16 H 3.275604 5.502686 4.116242 4.533006 4.807510 17 H 3.851798 5.100218 3.089026 3.763169 4.162772 18 H 2.935011 5.388466 4.248712 3.900893 5.166370 19 H 3.379730 4.733759 3.091585 2.761612 4.363214 20 H 3.389151 4.084859 2.876072 3.966139 2.974854 21 H 1.986621 3.965644 3.731046 2.760134 4.316271 22 H 1.083411 3.392787 4.175018 3.638812 3.943475 23 H 2.245609 3.874251 4.099174 4.500017 3.590933 11 12 13 14 15 11 C 0.000000 12 O 1.232215 0.000000 13 O 3.445052 4.560625 0.000000 14 H 3.023466 4.168960 2.863730 0.000000 15 H 1.953008 2.629914 4.179086 2.172039 0.000000 16 H 5.296168 6.059482 5.263202 4.922787 5.401905 17 H 4.860405 5.804798 4.695649 3.599828 4.410022 18 H 4.633431 5.025297 6.036178 5.068817 4.597469 19 H 3.887628 4.478141 5.352773 3.659320 3.201291 20 H 4.526228 5.606540 2.944135 3.577135 4.869363 21 H 2.948654 2.973649 5.378127 4.624042 3.458710 22 H 3.121996 3.193945 4.651621 5.230940 4.607967 23 H 4.360443 5.044883 3.640980 5.106703 5.584480 16 17 18 19 20 16 H 0.000000 17 H 1.788937 0.000000 18 H 2.260554 2.825321 0.000000 19 H 2.938678 2.278799 1.787591 0.000000 20 H 2.639418 2.446179 4.230266 4.024017 0.000000 21 H 3.838504 4.092179 2.220838 2.484099 4.698188 22 H 4.223806 4.927609 3.676137 4.269777 4.334554 23 H 3.417547 4.255754 4.382883 4.907403 2.587667 21 22 23 21 H 0.000000 22 H 2.320802 0.000000 23 H 4.191253 2.639407 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521673 0.433575 -0.569937 2 6 0 -1.482353 1.220734 0.189541 3 6 0 -0.973679 -1.278286 0.162361 4 6 0 -2.142040 -1.043715 -0.664821 5 6 0 -1.175404 0.709062 1.475119 6 6 0 -0.814641 -0.712119 1.433061 7 8 0 2.005670 0.246787 0.435793 8 6 0 0.432104 0.660813 -1.328596 9 6 0 0.728147 -0.769614 -1.131246 10 6 0 1.275550 1.272365 -0.235607 11 6 0 1.599930 -0.996183 -0.080951 12 8 0 1.981924 -2.082957 0.356494 13 8 0 1.433831 2.438693 0.125019 14 1 0 0.889803 0.965234 -2.269537 15 1 0 1.265711 -1.156782 -1.998434 16 1 0 -3.470184 0.533589 -0.024982 17 1 0 -2.641196 0.845388 -1.579284 18 1 0 -2.980767 -1.655062 -0.308504 19 1 0 -1.918277 -1.312069 -1.704553 20 1 0 -1.505283 2.295005 0.030718 21 1 0 -0.978442 -2.363258 0.340553 22 1 0 -0.415159 -1.239122 2.291234 23 1 0 -1.173253 1.287111 2.390787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1884884 0.8715377 0.6767846 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 467.2857028360 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) = 0.112668805425 A.U. after 16 cycles Convg = 0.7703D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013860264 0.015625605 0.022652309 2 6 0.002292580 -0.010173346 -0.029612584 3 6 0.039805601 0.043115854 -0.040350158 4 6 -0.022319119 -0.033388975 0.028808339 5 6 -0.004434706 0.073522816 -0.001339402 6 6 -0.033874189 -0.078700307 0.041003634 7 8 0.017394226 -0.011419693 0.003262768 8 6 0.079347497 0.032010290 -0.013097524 9 6 -0.111241982 -0.051928929 0.019723765 10 6 -0.008834069 -0.023528630 -0.001711440 11 6 0.088489650 0.000600778 -0.024233501 12 8 0.017318287 -0.017463837 0.016224311 13 8 0.006546815 0.024331416 -0.010854220 14 1 -0.038855221 -0.019179508 -0.001180244 15 1 -0.034175555 0.026814584 -0.026367458 16 1 -0.003611106 -0.011965785 -0.011219788 17 1 -0.013821536 -0.000960007 0.008530167 18 1 -0.003331963 0.002321380 -0.018000207 19 1 -0.012492789 0.011977943 0.005627324 20 1 -0.000825696 -0.003483872 0.012008914 21 1 0.008220265 0.033232745 0.011207351 22 1 0.007307489 0.001586350 0.000437926 23 1 0.007235260 -0.002946870 0.008479718 ------------------------------------------------------------------- Cartesian Forces: Max 0.111241982 RMS 0.030761403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.115265090 RMS 0.014718530 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08099 -0.00567 0.00224 0.00317 0.00598 Eigenvalues --- 0.00782 0.00892 0.01157 0.01402 0.01677 Eigenvalues --- 0.01981 0.02346 0.02708 0.03033 0.03288 Eigenvalues --- 0.03653 0.03696 0.03750 0.03911 0.04142 Eigenvalues --- 0.04315 0.04460 0.04646 0.05454 0.05758 Eigenvalues --- 0.05983 0.06830 0.07162 0.07377 0.08171 Eigenvalues --- 0.08330 0.08702 0.09675 0.10153 0.10971 Eigenvalues --- 0.12045 0.12449 0.16427 0.17646 0.18673 Eigenvalues --- 0.22040 0.24372 0.26644 0.29515 0.32614 Eigenvalues --- 0.33423 0.38318 0.39570 0.39685 0.40122 Eigenvalues --- 0.40370 0.40465 0.40541 0.40699 0.41530 Eigenvalues --- 0.43900 0.46149 0.46721 0.53728 0.64537 Eigenvalues --- 0.86063 0.94769 1.15831 Eigenvectors required to have negative eigenvalues: R6 R10 R14 R19 D69 1 0.59381 0.58266 0.17988 -0.15319 -0.14130 A39 D67 R5 A33 R9 1 -0.13838 0.13023 -0.12680 -0.12093 -0.11406 RFO step: Lambda0=6.678389699D-03 Lambda=-9.89250161D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04747656 RMS(Int)= 0.00121234 Iteration 2 RMS(Cart)= 0.00144487 RMS(Int)= 0.00041001 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00041000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85130 -0.00259 0.00000 -0.01387 -0.01349 2.83781 R2 2.88795 0.00350 0.00000 0.00118 0.00151 2.88946 R3 2.07582 0.01658 0.00000 0.01544 0.01544 2.09126 R4 2.07238 0.01616 0.00000 0.01380 0.01380 2.08618 R5 2.67831 -0.01831 0.00000 -0.02731 -0.02728 2.65103 R6 4.73692 -0.02165 0.00000 0.19648 0.19612 4.93304 R7 2.05260 0.01007 0.00000 0.00795 0.00795 2.06055 R8 2.74129 0.03499 0.00000 0.02433 0.02417 2.76546 R9 2.64596 0.00792 0.00000 -0.00012 -0.00003 2.64593 R10 4.15240 -0.02948 0.00000 -0.09793 -0.09779 4.05462 R11 2.07779 0.01962 0.00000 0.01252 0.01252 2.09031 R12 2.07368 0.01837 0.00000 0.01401 0.01401 2.08769 R13 2.07279 0.01792 0.00000 0.01369 0.01369 2.08648 R14 2.77196 -0.04938 0.00000 -0.02431 -0.02415 2.74781 R15 2.04631 0.00583 0.00000 0.00749 0.00749 2.05380 R16 2.04735 0.00675 0.00000 0.00828 0.00828 2.05563 R17 2.69620 -0.00571 0.00000 -0.00131 -0.00151 2.69469 R18 2.65681 -0.00265 0.00000 -0.00630 -0.00671 2.65010 R19 2.78548 -0.02288 0.00000 -0.03331 -0.03336 2.75212 R20 2.85344 0.00990 0.00000 -0.01613 -0.01587 2.83757 R21 2.05931 0.01054 0.00000 0.00671 0.00671 2.06602 R22 2.61470 0.11527 0.00000 0.06282 0.06277 2.67747 R23 2.06222 0.01750 0.00000 0.00774 0.00774 2.06996 R24 2.32630 -0.02489 0.00000 -0.00655 -0.00655 2.31975 R25 2.32855 -0.00899 0.00000 -0.00709 -0.00709 2.32146 A1 1.94383 0.00133 0.00000 0.00942 0.00974 1.95357 A2 1.87294 -0.00257 0.00000 -0.00898 -0.00892 1.86402 A3 1.92031 0.00040 0.00000 0.00226 0.00196 1.92228 A4 1.91061 -0.00003 0.00000 -0.00163 -0.00182 1.90879 A5 1.91020 0.00144 0.00000 0.00177 0.00176 1.91196 A6 1.90530 -0.00069 0.00000 -0.00327 -0.00322 1.90208 A7 2.00139 0.00883 0.00000 0.02576 0.02408 2.02546 A8 1.67569 0.00166 0.00000 -0.04140 -0.04112 1.63457 A9 2.01289 -0.00464 0.00000 0.00634 0.00530 2.01819 A10 1.87895 -0.01405 0.00000 -0.04365 -0.04334 1.83562 A11 2.08778 0.00292 0.00000 0.01835 0.01736 2.10514 A12 1.71983 0.00086 0.00000 0.00240 0.00269 1.72253 A13 2.14550 -0.00555 0.00000 -0.01219 -0.01298 2.13252 A14 1.82415 -0.00303 0.00000 0.00787 0.00799 1.83214 A15 1.82192 0.01131 0.00000 0.02618 0.02654 1.84845 A16 1.93125 -0.00873 0.00000 -0.00738 -0.00684 1.92440 A17 1.82597 0.01359 0.00000 0.02403 0.02375 1.84973 A18 1.90413 -0.00715 0.00000 -0.04392 -0.04407 1.86006 A19 1.89757 -0.00771 0.00000 0.00813 0.00785 1.90541 A20 1.90553 0.00179 0.00000 -0.00158 -0.00151 1.90402 A21 1.92413 0.00277 0.00000 -0.00128 -0.00119 1.92293 A22 1.91809 0.00268 0.00000 -0.00376 -0.00383 1.91426 A23 1.91416 0.00293 0.00000 -0.00025 -0.00002 1.91414 A24 1.90436 -0.00243 0.00000 -0.00128 -0.00133 1.90303 A25 1.95739 0.01256 0.00000 0.01321 0.01334 1.97073 A26 2.18306 -0.00728 0.00000 -0.00490 -0.00500 2.17807 A27 2.14236 -0.00533 0.00000 -0.00857 -0.00865 2.13371 A28 1.97126 0.00797 0.00000 0.02168 0.02183 1.99309 A29 2.17007 -0.00371 0.00000 -0.01107 -0.01119 2.15888 A30 2.14035 -0.00454 0.00000 -0.01157 -0.01173 2.12862 A31 1.89110 -0.00524 0.00000 -0.00486 -0.00534 1.88576 A32 1.86405 0.00210 0.00000 -0.03099 -0.03132 1.83273 A33 1.46838 -0.00397 0.00000 -0.03617 -0.03559 1.43279 A34 2.46758 -0.02064 0.00000 -0.02186 -0.02132 2.44626 A35 1.75578 0.00949 0.00000 0.02704 0.02652 1.78230 A36 1.87795 0.01451 0.00000 0.04755 0.04702 1.92497 A37 1.85174 0.00534 0.00000 0.02334 0.02160 1.87334 A38 1.71926 0.00537 0.00000 0.03248 0.03202 1.75128 A39 1.57399 -0.00182 0.00000 0.01147 0.01228 1.58627 A40 2.44527 -0.02127 0.00000 -0.09520 -0.09479 2.35048 A41 1.96826 -0.02235 0.00000 -0.02768 -0.02744 1.94082 A42 1.91435 0.01336 0.00000 0.03073 0.03049 1.94484 A43 1.80775 0.01667 0.00000 0.03986 0.04053 1.84828 A44 1.91277 0.02174 0.00000 0.00010 0.00041 1.91317 A45 2.06847 -0.02402 0.00000 -0.02137 -0.02153 2.04694 A46 2.30177 0.00230 0.00000 0.02128 0.02113 2.32289 A47 1.89237 -0.00390 0.00000 0.00402 0.00384 1.89621 A48 2.16494 -0.03043 0.00000 -0.03284 -0.03276 2.13218 A49 2.22588 0.03434 0.00000 0.02883 0.02891 2.25479 D1 -0.94074 0.01032 0.00000 0.04382 0.04433 -0.89641 D2 1.02416 -0.00214 0.00000 -0.02057 -0.02072 1.00344 D3 2.81167 -0.00131 0.00000 -0.03755 -0.03747 2.77420 D4 1.15008 0.00944 0.00000 0.04167 0.04212 1.19219 D5 3.11497 -0.00301 0.00000 -0.02273 -0.02293 3.09204 D6 -1.38071 -0.00219 0.00000 -0.03971 -0.03968 -1.42039 D7 -3.06209 0.00734 0.00000 0.03374 0.03414 -3.02795 D8 -1.09720 -0.00512 0.00000 -0.03066 -0.03090 -1.12811 D9 0.69031 -0.00429 0.00000 -0.04764 -0.04765 0.64265 D10 0.13067 -0.00219 0.00000 -0.01118 -0.01086 0.11981 D11 2.22318 -0.00248 0.00000 -0.01183 -0.01173 2.21146 D12 -1.96819 -0.00265 0.00000 -0.01518 -0.01503 -1.98323 D13 -1.93769 0.00018 0.00000 -0.00482 -0.00463 -1.94232 D14 0.15483 -0.00011 0.00000 -0.00546 -0.00550 0.14933 D15 2.24664 -0.00028 0.00000 -0.00881 -0.00880 2.23783 D16 2.25790 0.00017 0.00000 -0.00091 -0.00066 2.25724 D17 -1.93277 -0.00013 0.00000 -0.00155 -0.00152 -1.93429 D18 0.15904 -0.00030 0.00000 -0.00490 -0.00483 0.15421 D19 0.92304 -0.00526 0.00000 -0.04848 -0.04895 0.87409 D20 -2.24734 -0.00709 0.00000 -0.05850 -0.05917 -2.30651 D21 -0.91815 -0.00333 0.00000 0.01373 0.01390 -0.90426 D22 2.19465 -0.00517 0.00000 0.00371 0.00368 2.19833 D23 -2.85746 0.00422 0.00000 0.03234 0.03288 -2.82458 D24 0.25535 0.00238 0.00000 0.02232 0.02266 0.27801 D25 -1.21593 -0.00246 0.00000 -0.03023 -0.03032 -1.24625 D26 -2.94956 -0.01112 0.00000 -0.04974 -0.05071 -3.00027 D27 1.43931 -0.00830 0.00000 -0.03453 -0.03510 1.40421 D28 0.84866 0.00376 0.00000 -0.03219 -0.03112 0.81754 D29 -0.88496 -0.00490 0.00000 -0.05170 -0.05151 -0.93647 D30 -2.77928 -0.00208 0.00000 -0.03648 -0.03590 -2.81518 D31 3.02877 0.00178 0.00000 -0.02805 -0.02750 3.00127 D32 1.29514 -0.00688 0.00000 -0.04757 -0.04789 1.24726 D33 -0.59918 -0.00406 0.00000 -0.03235 -0.03228 -0.63146 D34 0.72789 -0.01631 0.00000 -0.03692 -0.03680 0.69109 D35 -1.35680 -0.01540 0.00000 -0.03769 -0.03743 -1.39423 D36 2.83291 -0.01591 0.00000 -0.03362 -0.03341 2.79950 D37 -1.48859 0.00383 0.00000 -0.02429 -0.02449 -1.51308 D38 2.70991 0.00474 0.00000 -0.02507 -0.02513 2.68478 D39 0.61644 0.00423 0.00000 -0.02100 -0.02110 0.59533 D40 2.79547 0.00842 0.00000 0.01070 0.01051 2.80599 D41 0.71079 0.00933 0.00000 0.00992 0.00988 0.72066 D42 -1.38268 0.00883 0.00000 0.01399 0.01390 -1.36878 D43 -0.77848 0.01024 0.00000 0.02644 0.02643 -0.75205 D44 2.42079 0.01568 0.00000 0.04509 0.04488 2.46567 D45 1.39062 -0.00835 0.00000 0.01956 0.01979 1.41040 D46 -1.69329 -0.00291 0.00000 0.03820 0.03823 -1.65506 D47 -2.84413 -0.01342 0.00000 -0.02223 -0.02222 -2.86634 D48 0.35515 -0.00798 0.00000 -0.00358 -0.00377 0.35138 D49 1.10255 0.00256 0.00000 -0.03826 -0.03889 1.06366 D50 3.07601 -0.02003 0.00000 -0.06225 -0.06202 3.01399 D51 -1.25759 -0.00538 0.00000 -0.02810 -0.02870 -1.28628 D52 -1.24038 0.01845 0.00000 -0.02324 -0.02336 -1.26374 D53 0.73308 -0.00414 0.00000 -0.04723 -0.04650 0.68658 D54 2.68267 0.01052 0.00000 -0.01308 -0.01317 2.66950 D55 3.04300 0.01102 0.00000 -0.02291 -0.02345 3.01954 D56 -1.26673 -0.01157 0.00000 -0.04689 -0.04659 -1.31332 D57 0.68286 0.00309 0.00000 -0.01275 -0.01326 0.66959 D58 -0.09849 0.00418 0.00000 0.02606 0.02560 -0.07289 D59 2.98655 -0.00113 0.00000 0.00777 0.00750 2.99405 D60 3.07112 0.00601 0.00000 0.03575 0.03546 3.10658 D61 -0.12703 0.00070 0.00000 0.01746 0.01736 -0.10967 D62 -0.08566 -0.00394 0.00000 -0.02568 -0.02578 -0.11143 D63 3.07402 -0.00537 0.00000 -0.02642 -0.02640 3.04763 D64 0.08992 0.00160 0.00000 0.00702 0.00703 0.09695 D65 -3.05312 0.00215 0.00000 0.01284 0.01276 -3.04036 D66 0.12737 -0.00396 0.00000 0.02850 0.02844 0.15581 D67 -1.50976 -0.00030 0.00000 0.00683 0.00702 -1.50275 D68 2.76855 -0.01612 0.00000 -0.04538 -0.04583 2.72272 D69 1.64599 -0.00503 0.00000 -0.00720 -0.00762 1.63838 D70 0.00886 -0.00137 0.00000 -0.02887 -0.02904 -0.02018 D71 -1.99601 -0.01718 0.00000 -0.08108 -0.08189 -2.07790 D72 -2.70319 0.00937 0.00000 0.04476 0.04539 -2.65780 D73 1.94286 0.01303 0.00000 0.02309 0.02397 1.96683 D74 -0.06201 -0.00278 0.00000 -0.02912 -0.02888 -0.09089 D75 1.89742 0.00382 0.00000 -0.00692 -0.00727 1.89015 D76 -1.26552 0.00519 0.00000 -0.00671 -0.00718 -1.27271 D77 0.04657 0.00284 0.00000 0.03207 0.03291 0.07948 D78 -3.11637 0.00421 0.00000 0.03228 0.03300 -3.08337 D79 -1.90770 -0.01832 0.00000 -0.03757 -0.03767 -1.94537 D80 1.21255 -0.01695 0.00000 -0.03736 -0.03759 1.17496 D81 -1.79484 -0.00383 0.00000 -0.02313 -0.02243 -1.81728 D82 1.34826 -0.00433 0.00000 -0.02914 -0.02862 1.31964 D83 -0.06157 -0.00038 0.00000 0.01507 0.01497 -0.04659 D84 3.08154 -0.00088 0.00000 0.00905 0.00878 3.09032 D85 2.00669 0.01451 0.00000 0.06216 0.06201 2.06870 D86 -1.13339 0.01400 0.00000 0.05614 0.05582 -1.07757 Item Value Threshold Converged? Maximum Force 0.115265 0.000450 NO RMS Force 0.014719 0.000300 NO Maximum Displacement 0.227388 0.001800 NO RMS Displacement 0.047579 0.001200 NO Predicted change in Energy=-3.322113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.286498 0.829168 -0.389256 2 6 0 -3.144992 0.220614 0.373468 3 6 0 -2.556311 2.536913 -0.587517 4 6 0 -3.961389 2.243063 -0.872121 5 6 0 -1.892824 0.257679 -0.257981 6 6 0 -1.546458 1.580954 -0.751258 7 8 0 -0.686996 2.202836 2.197660 8 6 0 -3.078378 2.144647 2.136452 9 6 0 -2.543931 3.294386 1.419901 10 6 0 -1.828449 1.430204 2.563052 11 6 0 -1.127155 3.294079 1.434709 12 8 0 -0.345057 4.073222 0.895836 13 8 0 -1.626731 0.372595 3.152689 14 1 0 -3.593748 2.469670 3.044219 15 1 0 -2.848719 4.235806 1.889668 16 1 0 -4.471261 0.176254 -1.263459 17 1 0 -5.193767 0.852984 0.239253 18 1 0 -4.141038 2.303455 -1.960501 19 1 0 -4.606114 2.978247 -0.359377 20 1 0 -3.407574 -0.602935 1.038135 21 1 0 -2.284181 3.383201 -1.245772 22 1 0 -0.557584 1.808794 -1.143067 23 1 0 -1.218278 -0.589724 -0.347901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501706 0.000000 3 C 2.439108 2.575904 0.000000 4 C 1.529036 2.511632 1.463419 0.000000 5 C 2.464449 1.402864 2.396605 2.932215 0.000000 6 C 2.864271 2.381354 1.400168 2.506968 1.454080 7 O 4.640637 3.646729 3.370928 4.488522 3.356759 8 C 3.093419 2.610451 2.801148 3.137022 3.271009 9 C 3.519501 3.302177 2.145611 2.892721 3.529989 10 C 3.888364 2.826778 3.417700 4.124389 3.055682 11 C 4.402736 3.826760 2.589436 3.802497 3.559659 12 O 5.264058 4.791147 3.074121 4.421879 4.276125 13 O 4.452886 3.170534 4.420128 5.014816 3.422964 14 H 3.867803 3.520305 3.777605 3.940080 4.323259 15 H 4.343488 4.302141 3.017977 3.582812 4.620783 16 H 1.106646 2.107246 3.113944 2.164443 2.768746 17 H 1.103960 2.148344 3.236563 2.164769 3.390849 18 H 2.159512 3.282948 2.109727 1.104759 3.483998 19 H 2.172922 3.205695 2.109151 1.104116 3.843660 20 H 2.204739 1.090397 3.636762 3.472102 2.171415 21 H 3.356482 3.655802 1.106145 2.062173 3.301179 22 H 3.928447 3.393652 2.198568 3.442077 2.229843 23 H 3.380672 2.211164 3.409341 3.977958 1.086825 6 7 8 9 10 6 C 0.000000 7 O 3.133933 0.000000 8 C 3.317137 2.392872 0.000000 9 C 2.940193 2.290109 1.456357 0.000000 10 C 3.329700 1.425969 1.501578 2.300844 0.000000 11 C 2.808748 1.402372 2.370845 1.416854 2.288887 12 O 3.219889 2.304346 3.567852 2.390874 3.459133 13 O 4.087467 2.268251 2.506030 3.518618 1.227558 14 H 4.403051 3.039254 1.093292 2.102541 2.104350 15 H 3.964671 2.983433 2.118157 1.095376 3.060359 16 H 3.284815 5.514259 4.168225 4.542882 4.816538 17 H 3.848885 5.095924 3.121319 3.791570 4.130205 18 H 2.952308 5.406555 4.235504 3.867792 5.154917 19 H 3.386369 4.743331 3.042701 2.741965 4.318849 20 H 3.381576 4.076567 2.977227 4.010080 2.992100 21 H 2.009197 3.975108 3.688387 2.679771 4.304536 22 H 1.087794 3.366375 4.149993 3.566702 3.936210 23 H 2.232094 3.815827 4.136274 4.468645 3.595284 11 12 13 14 15 11 C 0.000000 12 O 1.228464 0.000000 13 O 3.425800 4.520034 0.000000 14 H 3.058472 4.211997 2.877263 0.000000 15 H 2.014354 2.698603 4.244158 2.237698 0.000000 16 H 5.308860 6.072436 5.256641 4.958415 5.390253 17 H 4.891359 5.857561 4.630619 3.611311 4.434705 18 H 4.646749 5.069537 6.016201 5.037299 4.497541 19 H 3.927041 4.575056 5.291574 3.587199 3.118989 20 H 4.532582 5.591574 2.931621 3.674226 4.944780 21 H 2.920895 2.970323 5.370516 4.577502 3.297973 22 H 3.029094 3.054493 4.653952 5.214251 4.509675 23 H 4.274333 4.904330 3.653358 5.148711 5.563344 16 17 18 19 20 16 H 0.000000 17 H 1.799478 0.000000 18 H 2.262720 2.837433 0.000000 19 H 2.947324 2.284828 1.798677 0.000000 20 H 2.652528 2.438934 4.239917 4.026712 0.000000 21 H 3.881770 4.131947 2.263759 2.518145 4.729431 22 H 4.242234 4.931386 3.708642 4.286302 4.323948 23 H 3.465093 4.269739 4.417408 4.920161 2.591194 21 22 23 21 H 0.000000 22 H 2.338898 0.000000 23 H 4.210279 2.611837 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535933 0.455331 -0.511423 2 6 0 -1.515533 1.208486 0.292731 3 6 0 -0.956018 -1.298688 0.102200 4 6 0 -2.145026 -1.010702 -0.700868 5 6 0 -1.143630 0.628340 1.514675 6 6 0 -0.779506 -0.773716 1.388170 7 8 0 2.007963 0.276344 0.414042 8 6 0 0.435211 0.651207 -1.349978 9 6 0 0.701940 -0.766695 -1.151516 10 6 0 1.255400 1.281616 -0.261579 11 6 0 1.606341 -0.972950 -0.080539 12 8 0 2.015717 -2.027930 0.397533 13 8 0 1.400179 2.441059 0.114758 14 1 0 0.849682 0.984952 -2.305025 15 1 0 1.174622 -1.212311 -2.033472 16 1 0 -3.489101 0.511616 0.048013 17 1 0 -2.669898 0.932333 -1.497957 18 1 0 -2.981156 -1.653132 -0.371228 19 1 0 -1.932808 -1.213761 -1.765201 20 1 0 -1.527078 2.292256 0.173261 21 1 0 -0.925758 -2.398602 0.215470 22 1 0 -0.340197 -1.331181 2.212510 23 1 0 -1.088650 1.158679 2.461726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1943429 0.8686057 0.6804476 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 467.4226297144 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) = 0.796823226350E-01 A.U. after 16 cycles Convg = 0.3362D-08 -V/T = 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009414056 0.014846560 0.019235393 2 6 0.000141262 -0.013473836 -0.026906296 3 6 0.029571457 0.039162413 -0.043099881 4 6 -0.014268978 -0.027875931 0.025566335 5 6 -0.004921049 0.056575707 0.000542081 6 6 -0.026722654 -0.061197620 0.030946358 7 8 0.011885014 -0.008454698 0.000747444 8 6 0.069603094 0.030494959 -0.003184812 9 6 -0.073313990 -0.036593089 0.023124636 10 6 -0.008140388 -0.019704677 -0.002537530 11 6 0.059245786 -0.004025235 -0.017906546 12 8 0.011512200 -0.012212211 0.013133086 13 8 0.005386535 0.016538938 -0.006488417 14 1 -0.035088109 -0.017697869 -0.005307785 15 1 -0.026974049 0.019166189 -0.029430338 16 1 -0.003200523 -0.008315205 -0.007610077 17 1 -0.009538560 -0.001103131 0.005624412 18 1 -0.002360000 0.002443469 -0.012144077 19 1 -0.008842971 0.007916560 0.003656735 20 1 0.000137595 -0.002198763 0.009094962 21 1 0.004873593 0.025471111 0.013139455 22 1 0.005454756 0.001648969 0.001088938 23 1 0.006145925 -0.001412609 0.008715923 ------------------------------------------------------------------- Cartesian Forces: Max 0.073313990 RMS 0.023977787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078325700 RMS 0.010885970 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 --- -0.07928 -0.00286 0.00227 0.00319 0.00640 Eigenvalues --- 0.00787 0.00897 0.01153 0.01398 0.01685 Eigenvalues --- 0.01979 0.02339 0.02713 0.03016 0.03281 Eigenvalues --- 0.03636 0.03698 0.03742 0.03917 0.04117 Eigenvalues --- 0.04295 0.04449 0.04627 0.05437 0.05737 Eigenvalues --- 0.05967 0.06827 0.07163 0.07374 0.08169 Eigenvalues --- 0.08319 0.08675 0.09656 0.10128 0.10959 Eigenvalues --- 0.11998 0.12438 0.16390 0.17564 0.18686 Eigenvalues --- 0.22009 0.24350 0.26592 0.29490 0.32596 Eigenvalues --- 0.33352 0.38268 0.39567 0.39683 0.40122 Eigenvalues --- 0.40369 0.40465 0.40537 0.40698 0.41515 Eigenvalues --- 0.43901 0.46137 0.46694 0.53677 0.64491 Eigenvalues --- 0.86014 0.94764 1.15819 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 A39 1 0.59951 0.57468 0.18097 -0.15659 -0.14685 D69 D67 R5 A33 R9 1 -0.14646 0.13049 -0.13047 -0.11868 -0.11275 RFO step: Lambda0=3.895653932D-03 Lambda=-7.64307848D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.04351352 RMS(Int)= 0.00156575 Iteration 2 RMS(Cart)= 0.00164257 RMS(Int)= 0.00072145 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00072145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83781 -0.00172 0.00000 -0.00868 -0.00942 2.82839 R2 2.88946 0.00186 0.00000 -0.00415 -0.00362 2.88584 R3 2.09126 0.01145 0.00000 0.01172 0.01172 2.10298 R4 2.08618 0.01102 0.00000 0.01024 0.01024 2.09642 R5 2.65103 -0.01405 0.00000 -0.02976 -0.03024 2.62079 R6 4.93304 -0.01570 0.00000 -0.11491 -0.11576 4.81728 R7 2.06055 0.00717 0.00000 0.00972 0.00972 2.07028 R8 2.76546 0.02385 0.00000 0.01383 0.01498 2.78044 R9 2.64593 0.00594 0.00000 -0.01476 -0.01407 2.63187 R10 4.05462 -0.02300 0.00000 0.14560 0.14614 4.20076 R11 2.09031 0.01287 0.00000 0.00331 0.00331 2.09362 R12 2.08769 0.01248 0.00000 0.01201 0.01201 2.09971 R13 2.08648 0.01213 0.00000 0.01130 0.01130 2.09778 R14 2.74781 -0.03570 0.00000 -0.02854 -0.02827 2.71954 R15 2.05380 0.00419 0.00000 0.00816 0.00816 2.06196 R16 2.05563 0.00491 0.00000 0.00748 0.00748 2.06312 R17 2.69469 -0.00415 0.00000 -0.01498 -0.01520 2.67949 R18 2.65010 -0.00217 0.00000 0.00448 0.00407 2.65417 R19 2.75212 -0.01696 0.00000 -0.05994 -0.06034 2.69178 R20 2.83757 0.00704 0.00000 0.00208 0.00235 2.83993 R21 2.06602 0.00687 0.00000 0.00376 0.00376 2.06978 R22 2.67747 0.07833 0.00000 0.02814 0.02809 2.70556 R23 2.06996 0.01136 0.00000 0.00137 0.00137 2.07133 R24 2.31975 -0.01648 0.00000 -0.00673 -0.00673 2.31302 R25 2.32146 -0.00618 0.00000 -0.00811 -0.00811 2.31335 A1 1.95357 0.00089 0.00000 0.00479 0.00400 1.95757 A2 1.86402 -0.00168 0.00000 -0.00145 -0.00129 1.86274 A3 1.92228 0.00032 0.00000 -0.00175 -0.00149 1.92079 A4 1.90879 -0.00018 0.00000 -0.00469 -0.00470 1.90410 A5 1.91196 0.00132 0.00000 0.00751 0.00795 1.91991 A6 1.90208 -0.00080 0.00000 -0.00500 -0.00511 1.89697 A7 2.02546 0.00656 0.00000 0.01864 0.01774 2.04321 A8 1.63457 0.00062 0.00000 0.00962 0.00936 1.64393 A9 2.01819 -0.00331 0.00000 -0.00656 -0.00593 2.01226 A10 1.83562 -0.01158 0.00000 -0.02571 -0.02509 1.81053 A11 2.10514 0.00226 0.00000 -0.00012 -0.00019 2.10494 A12 1.72253 0.00087 0.00000 -0.00481 -0.00502 1.71750 A13 2.13252 -0.00483 0.00000 -0.00196 -0.00558 2.12694 A14 1.83214 -0.00280 0.00000 -0.05667 -0.05756 1.77459 A15 1.84845 0.00950 0.00000 0.04149 0.04039 1.88884 A16 1.92440 -0.00737 0.00000 -0.03598 -0.03766 1.88674 A17 1.84973 0.01175 0.00000 0.05959 0.05890 1.90862 A18 1.86006 -0.00630 0.00000 -0.00315 -0.00201 1.85804 A19 1.90541 -0.00408 0.00000 0.01548 0.01659 1.92200 A20 1.90402 0.00118 0.00000 0.00390 0.00339 1.90741 A21 1.92293 0.00157 0.00000 -0.00381 -0.00394 1.91899 A22 1.91426 0.00115 0.00000 -0.01390 -0.01417 1.90009 A23 1.91414 0.00190 0.00000 0.00310 0.00264 1.91678 A24 1.90303 -0.00171 0.00000 -0.00492 -0.00476 1.89827 A25 1.97073 0.00967 0.00000 0.02125 0.02120 1.99193 A26 2.17807 -0.00580 0.00000 -0.00891 -0.00888 2.16919 A27 2.13371 -0.00392 0.00000 -0.01263 -0.01264 2.12108 A28 1.99309 0.00666 0.00000 0.01933 0.02033 2.01342 A29 2.15888 -0.00352 0.00000 -0.00798 -0.00871 2.15017 A30 2.12862 -0.00343 0.00000 -0.01329 -0.01391 2.11471 A31 1.88576 -0.00387 0.00000 -0.00870 -0.00907 1.87669 A32 1.83273 0.00133 0.00000 0.03900 0.03782 1.87056 A33 1.43279 -0.00301 0.00000 -0.00059 -0.00049 1.43229 A34 2.44626 -0.01821 0.00000 -0.11631 -0.11501 2.33125 A35 1.78230 0.00794 0.00000 0.02492 0.02466 1.80696 A36 1.92497 0.01290 0.00000 0.04974 0.04739 1.97236 A37 1.87334 0.00393 0.00000 0.03430 0.03310 1.90644 A38 1.75128 0.00497 0.00000 0.00136 0.00113 1.75241 A39 1.58627 -0.00050 0.00000 -0.03641 -0.03652 1.54974 A40 2.35048 -0.01975 0.00000 -0.06409 -0.06329 2.28719 A41 1.94082 -0.01625 0.00000 -0.01529 -0.01522 1.92560 A42 1.94484 0.01175 0.00000 0.04519 0.04438 1.98922 A43 1.84828 0.01371 0.00000 0.05659 0.05515 1.90343 A44 1.91317 0.01393 0.00000 -0.00531 -0.00486 1.90831 A45 2.04694 -0.01648 0.00000 -0.00833 -0.00856 2.03839 A46 2.32289 0.00257 0.00000 0.01374 0.01350 2.33640 A47 1.89621 -0.00204 0.00000 0.00491 0.00488 1.90109 A48 2.13218 -0.02228 0.00000 -0.03990 -0.03989 2.09228 A49 2.25479 0.02432 0.00000 0.03501 0.03502 2.28981 D1 -0.89641 0.00945 0.00000 0.04545 0.04569 -0.85072 D2 1.00344 -0.00186 0.00000 0.02575 0.02636 1.02980 D3 2.77420 -0.00111 0.00000 0.02414 0.02443 2.79862 D4 1.19219 0.00868 0.00000 0.04156 0.04143 1.23362 D5 3.09204 -0.00263 0.00000 0.02186 0.02210 3.11414 D6 -1.42039 -0.00189 0.00000 0.02024 0.02017 -1.40022 D7 -3.02795 0.00692 0.00000 0.03381 0.03379 -2.99416 D8 -1.12811 -0.00438 0.00000 0.01411 0.01447 -1.11364 D9 0.64265 -0.00364 0.00000 0.01249 0.01254 0.65519 D10 0.11981 -0.00143 0.00000 0.00555 0.00534 0.12515 D11 2.21146 -0.00177 0.00000 0.00025 0.00012 2.21157 D12 -1.98323 -0.00217 0.00000 -0.00568 -0.00602 -1.98924 D13 -1.94232 0.00022 0.00000 0.00743 0.00753 -1.93480 D14 0.14933 -0.00011 0.00000 0.00213 0.00230 0.15163 D15 2.23783 -0.00052 0.00000 -0.00380 -0.00384 2.23400 D16 2.25724 0.00051 0.00000 0.01185 0.01184 2.26908 D17 -1.93429 0.00017 0.00000 0.00655 0.00662 -1.92768 D18 0.15421 -0.00023 0.00000 0.00062 0.00048 0.15469 D19 0.87409 -0.00647 0.00000 -0.04957 -0.04993 0.82416 D20 -2.30651 -0.00785 0.00000 -0.05814 -0.05823 -2.36474 D21 -0.90426 -0.00324 0.00000 -0.05366 -0.05331 -0.95757 D22 2.19833 -0.00462 0.00000 -0.06222 -0.06162 2.13671 D23 -2.82458 0.00297 0.00000 -0.02877 -0.02890 -2.85348 D24 0.27801 0.00159 0.00000 -0.03734 -0.03721 0.24080 D25 -1.24625 -0.00154 0.00000 0.03546 0.03589 -1.21036 D26 -3.00027 -0.00893 0.00000 0.01328 0.01349 -2.98678 D27 1.40421 -0.00720 0.00000 -0.01278 -0.01109 1.39311 D28 0.81754 0.00309 0.00000 0.05288 0.05223 0.86977 D29 -0.93647 -0.00430 0.00000 0.03070 0.02982 -0.90665 D30 -2.81518 -0.00257 0.00000 0.00464 0.00524 -2.80994 D31 3.00127 0.00158 0.00000 0.04092 0.04083 3.04209 D32 1.24726 -0.00580 0.00000 0.01874 0.01842 1.26567 D33 -0.63146 -0.00408 0.00000 -0.00732 -0.00616 -0.63762 D34 0.69109 -0.01383 0.00000 -0.06014 -0.06045 0.63064 D35 -1.39423 -0.01349 0.00000 -0.06595 -0.06600 -1.46023 D36 2.79950 -0.01327 0.00000 -0.05325 -0.05315 2.74635 D37 -1.51308 0.00322 0.00000 0.04801 0.04696 -1.46612 D38 2.68478 0.00357 0.00000 0.04221 0.04142 2.72620 D39 0.59533 0.00379 0.00000 0.05490 0.05427 0.64960 D40 2.80599 0.00757 0.00000 0.05839 0.05847 2.86445 D41 0.72066 0.00791 0.00000 0.05259 0.05292 0.77359 D42 -1.36878 0.00813 0.00000 0.06528 0.06577 -1.30301 D43 -0.75205 0.00918 0.00000 0.04956 0.04985 -0.70220 D44 2.46567 0.01368 0.00000 0.07845 0.07884 2.54452 D45 1.41040 -0.00653 0.00000 -0.07142 -0.07067 1.33973 D46 -1.65506 -0.00203 0.00000 -0.04253 -0.04168 -1.69674 D47 -2.86634 -0.01116 0.00000 -0.06046 -0.06098 -2.92732 D48 0.35138 -0.00666 0.00000 -0.03156 -0.03199 0.31939 D49 1.06366 0.00076 0.00000 0.01850 0.01924 1.08290 D50 3.01399 -0.01549 0.00000 -0.00436 -0.00333 3.01066 D51 -1.28628 -0.00467 0.00000 0.01086 0.01220 -1.27409 D52 -1.26374 0.01436 0.00000 0.08986 0.08822 -1.17552 D53 0.68658 -0.00188 0.00000 0.06700 0.06566 0.75224 D54 2.66950 0.00894 0.00000 0.08222 0.08118 2.75068 D55 3.01954 0.00762 0.00000 0.03936 0.03915 3.05869 D56 -1.31332 -0.00863 0.00000 0.01650 0.01659 -1.29674 D57 0.66959 0.00219 0.00000 0.03172 0.03211 0.70170 D58 -0.07289 0.00370 0.00000 0.01383 0.01444 -0.05844 D59 2.99405 -0.00073 0.00000 -0.01428 -0.01370 2.98035 D60 3.10658 0.00510 0.00000 0.02208 0.02243 3.12900 D61 -0.10967 0.00067 0.00000 -0.00603 -0.00571 -0.11538 D62 -0.11143 -0.00320 0.00000 0.00708 0.00666 -0.10477 D63 3.04763 -0.00424 0.00000 0.00240 0.00194 3.04957 D64 0.09695 0.00120 0.00000 0.00258 0.00263 0.09958 D65 -3.04036 0.00165 0.00000 -0.00102 -0.00072 -3.04108 D66 0.15581 -0.00251 0.00000 -0.04233 -0.04337 0.11244 D67 -1.50275 -0.00044 0.00000 0.00028 -0.00083 -1.50358 D68 2.72272 -0.01467 0.00000 -0.08996 -0.09132 2.63140 D69 1.63838 -0.00343 0.00000 -0.02924 -0.02946 1.60892 D70 -0.02018 -0.00137 0.00000 0.01338 0.01308 -0.00710 D71 -2.07790 -0.01560 0.00000 -0.07687 -0.07741 -2.15531 D72 -2.65780 0.01014 0.00000 0.04205 0.04391 -2.61389 D73 1.96683 0.01221 0.00000 0.08467 0.08644 2.05327 D74 -0.09089 -0.00202 0.00000 -0.00558 -0.00404 -0.09493 D75 1.89015 0.00323 0.00000 0.02658 0.02587 1.91601 D76 -1.27271 0.00426 0.00000 0.03191 0.03134 -1.24137 D77 0.07948 0.00315 0.00000 -0.01110 -0.01089 0.06859 D78 -3.08337 0.00418 0.00000 -0.00577 -0.00542 -3.08879 D79 -1.94537 -0.01641 0.00000 -0.09141 -0.09171 -2.03708 D80 1.17496 -0.01538 0.00000 -0.08608 -0.08623 1.08873 D81 -1.81728 -0.00359 0.00000 0.00382 0.00343 -1.81384 D82 1.31964 -0.00423 0.00000 0.00750 0.00703 1.32668 D83 -0.04659 0.00003 0.00000 -0.01069 -0.01053 -0.05712 D84 3.09032 -0.00062 0.00000 -0.00700 -0.00693 3.08340 D85 2.06870 0.01364 0.00000 0.07089 0.07163 2.14032 D86 -1.07757 0.01300 0.00000 0.07458 0.07523 -1.00234 Item Value Threshold Converged? Maximum Force 0.078326 0.000450 NO RMS Force 0.010886 0.000300 NO Maximum Displacement 0.213740 0.001800 NO RMS Displacement 0.043629 0.001200 NO Predicted change in Energy=-3.191148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.291044 0.855677 -0.363335 2 6 0 -3.152218 0.247191 0.393629 3 6 0 -2.533486 2.549971 -0.651982 4 6 0 -3.954292 2.249567 -0.888469 5 6 0 -1.903149 0.284328 -0.207904 6 6 0 -1.548727 1.569904 -0.748959 7 8 0 -0.668392 2.193239 2.159982 8 6 0 -3.050292 2.123186 2.116603 9 6 0 -2.572149 3.285097 1.445536 10 6 0 -1.792041 1.405413 2.516710 11 6 0 -1.140543 3.299597 1.434900 12 8 0 -0.345871 4.077469 0.923032 13 8 0 -1.564072 0.339067 3.072684 14 1 0 -3.633383 2.356564 3.013920 15 1 0 -2.936467 4.227038 1.871508 16 1 0 -4.499093 0.182529 -1.224741 17 1 0 -5.194287 0.900224 0.279228 18 1 0 -4.152629 2.287926 -1.981067 19 1 0 -4.588521 3.007971 -0.383598 20 1 0 -3.422996 -0.573787 1.066598 21 1 0 -2.252823 3.416229 -1.283060 22 1 0 -0.539311 1.770777 -1.113180 23 1 0 -1.211648 -0.559062 -0.241202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496721 0.000000 3 C 2.458244 2.603637 0.000000 4 C 1.527121 2.509304 1.471346 0.000000 5 C 2.460211 1.386864 2.393254 2.921048 0.000000 6 C 2.859917 2.371973 1.392725 2.503626 1.439118 7 O 4.613005 3.616144 3.393078 4.482562 3.282598 8 C 3.048957 2.549193 2.848561 3.140644 3.178154 9 C 3.482628 3.266782 2.222946 2.903484 3.490851 10 C 3.852517 2.774714 3.449691 4.121064 2.948338 11 C 4.374021 3.801088 2.618646 3.797077 3.517417 12 O 5.253483 4.777749 3.098319 4.432095 4.253475 13 O 4.416954 3.115764 4.438580 5.005386 3.298518 14 H 3.753802 3.398073 3.832234 3.917023 4.203334 15 H 4.265615 4.250865 3.056624 3.544549 4.575659 16 H 1.112849 2.106508 3.129927 2.163916 2.789847 17 H 1.109378 2.146995 3.266295 2.172978 3.383521 18 H 2.165076 3.287036 2.111104 1.111116 3.495522 19 H 2.172849 3.207640 2.122491 1.110098 3.828880 20 H 2.200360 1.095543 3.674590 3.475039 2.161169 21 H 3.399510 3.696349 1.107896 2.100428 3.329720 22 H 3.933850 3.379211 2.190109 3.455695 2.211133 23 H 3.391030 2.195192 3.403245 3.978624 1.091141 6 7 8 9 10 6 C 0.000000 7 O 3.102495 0.000000 8 C 3.282112 2.383325 0.000000 9 C 2.967337 2.308003 1.424426 0.000000 10 C 3.278850 1.417925 1.502824 2.299825 0.000000 11 C 2.815616 1.404528 2.344313 1.431719 2.276554 12 O 3.245043 2.276925 3.543689 2.420161 3.430904 13 O 4.014990 2.252381 2.511179 3.513249 1.223997 14 H 4.373086 3.089831 1.095280 2.109081 2.131302 15 H 3.981586 3.060019 2.121137 1.096098 3.112485 16 H 3.294819 5.493048 4.126712 4.524314 4.777241 17 H 3.846524 5.068812 3.077060 3.731421 4.103270 18 H 2.968830 5.412685 4.246550 3.903060 5.155697 19 H 3.382584 4.743522 3.065942 2.736474 4.335930 20 H 3.377061 4.054598 2.918061 3.969701 2.946196 21 H 2.046932 3.982545 3.723658 2.750346 4.323651 22 H 1.091755 3.302836 4.106180 3.601752 3.857321 23 H 2.214483 3.692692 4.016753 4.412891 3.435418 11 12 13 14 15 11 C 0.000000 12 O 1.224172 0.000000 13 O 3.409758 4.481146 0.000000 14 H 3.097881 4.259233 2.890639 0.000000 15 H 2.067877 2.762819 4.294486 2.299885 0.000000 16 H 5.298081 6.085453 5.206411 4.841707 5.327908 17 H 4.850301 5.832368 4.614840 3.469278 4.324442 18 H 4.665295 5.111523 6.003256 5.022372 4.481242 19 H 3.909033 4.566311 5.311895 3.588837 3.049739 20 H 4.510914 5.578844 2.883276 3.524668 4.892086 21 H 2.939061 2.990075 5.377342 4.636041 3.328074 22 H 3.031746 3.082921 4.541077 5.191279 4.548399 23 H 4.207568 4.858233 3.451474 4.996148 5.508656 16 17 18 19 20 16 H 0.000000 17 H 1.805631 0.000000 18 H 2.263794 2.849510 0.000000 19 H 2.949346 2.291045 1.805650 0.000000 20 H 2.642013 2.435186 4.243823 4.036151 0.000000 21 H 3.937758 4.174115 2.317227 2.535980 4.776026 22 H 4.267886 4.936139 3.751898 4.296399 4.308602 23 H 3.510641 4.273380 4.447679 4.913988 2.569167 21 22 23 21 H 0.000000 22 H 2.381700 0.000000 23 H 4.239393 2.576923 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520546 0.445369 -0.507914 2 6 0 -1.487952 1.214112 0.255602 3 6 0 -0.979127 -1.338440 0.188514 4 6 0 -2.164165 -1.034645 -0.628953 5 6 0 -1.073316 0.682233 1.467449 6 6 0 -0.754599 -0.720211 1.416139 7 8 0 2.000621 0.271815 0.391384 8 6 0 0.405954 0.622362 -1.344816 9 6 0 0.673090 -0.767603 -1.184735 10 6 0 1.236026 1.266018 -0.270029 11 6 0 1.596972 -0.976112 -0.111056 12 8 0 2.040459 -2.004745 0.382734 13 8 0 1.381659 2.419476 0.112716 14 1 0 0.717631 1.008524 -2.321226 15 1 0 1.058618 -1.253974 -2.088197 16 1 0 -3.475305 0.545100 0.055044 17 1 0 -2.654878 0.887075 -1.516661 18 1 0 -3.017004 -1.648246 -0.267376 19 1 0 -1.964868 -1.290659 -1.690582 20 1 0 -1.499014 2.298031 0.096819 21 1 0 -0.917344 -2.437461 0.314096 22 1 0 -0.276692 -1.222210 2.259661 23 1 0 -0.947067 1.262952 2.382554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2039185 0.8783484 0.6865937 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 468.4448870314 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) = 0.473069429943E-01 A.U. after 15 cycles Convg = 0.7365D-08 -V/T = 1.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006072703 0.014127086 0.015281692 2 6 -0.006726923 -0.018226211 -0.018377532 3 6 0.024109978 0.021193253 -0.049710289 4 6 -0.009492753 -0.018317183 0.023362398 5 6 -0.000564573 0.034497935 0.000283205 6 6 -0.020933363 -0.031553567 0.021628804 7 8 0.007812757 -0.005671733 -0.000098685 8 6 0.054666177 0.024722534 0.010952113 9 6 -0.050008897 -0.021235489 0.028418451 10 6 -0.006352509 -0.017978447 -0.005408311 11 6 0.046395224 -0.002225449 -0.018355586 12 8 0.009878104 -0.005352076 0.008150342 13 8 0.002972133 0.009728818 -0.001375557 14 1 -0.031062329 -0.019098028 -0.009534019 15 1 -0.022136733 0.014157535 -0.029113958 16 1 -0.002890454 -0.006066732 -0.004409371 17 1 -0.006560076 -0.000242704 0.003289958 18 1 -0.001950949 0.001761702 -0.007923981 19 1 -0.005777632 0.005595186 0.001615884 20 1 0.000584495 -0.000451976 0.006622753 21 1 0.003265152 0.018963921 0.014732657 22 1 0.003667186 0.001615456 0.001231838 23 1 0.005033282 0.000056168 0.008737192 ------------------------------------------------------------------- Cartesian Forces: Max 0.054666177 RMS 0.018444144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059338768 RMS 0.008077596 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08130 -0.00617 0.00230 0.00313 0.00637 Eigenvalues --- 0.00777 0.00914 0.01134 0.01438 0.01676 Eigenvalues --- 0.01970 0.02332 0.02750 0.02998 0.03243 Eigenvalues --- 0.03505 0.03683 0.03728 0.03848 0.04094 Eigenvalues --- 0.04271 0.04433 0.04636 0.05442 0.05702 Eigenvalues --- 0.05984 0.06803 0.07177 0.07377 0.08155 Eigenvalues --- 0.08299 0.08600 0.09626 0.10103 0.10906 Eigenvalues --- 0.11994 0.12430 0.16357 0.17617 0.18709 Eigenvalues --- 0.22016 0.24386 0.26616 0.29510 0.32591 Eigenvalues --- 0.33569 0.38361 0.39569 0.39674 0.40122 Eigenvalues --- 0.40369 0.40464 0.40543 0.40704 0.41552 Eigenvalues --- 0.43902 0.46136 0.46730 0.53613 0.64452 Eigenvalues --- 0.85832 0.94771 1.15533 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 A39 1 0.61459 0.54420 0.19027 -0.15252 -0.14761 D69 D67 R5 A33 R9 1 -0.14698 0.13188 -0.12292 -0.11897 -0.11807 RFO step: Lambda0=3.128477378D-04 Lambda=-6.13049148D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.04393973 RMS(Int)= 0.00154721 Iteration 2 RMS(Cart)= 0.00155455 RMS(Int)= 0.00071196 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00071196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82839 0.00014 0.00000 -0.00252 -0.00302 2.82537 R2 2.88584 0.00275 0.00000 -0.00111 -0.00057 2.88527 R3 2.10298 0.00762 0.00000 0.00752 0.00752 2.11049 R4 2.09642 0.00724 0.00000 0.00651 0.00651 2.10293 R5 2.62079 -0.00530 0.00000 0.00737 0.00695 2.62774 R6 4.81728 -0.01137 0.00000 -0.19177 -0.19234 4.62494 R7 2.07028 0.00426 0.00000 0.00414 0.00414 2.07441 R8 2.78044 0.01690 0.00000 0.01042 0.01131 2.79175 R9 2.63187 0.00038 0.00000 -0.01829 -0.01795 2.61392 R10 4.20076 -0.01270 0.00000 0.10368 0.10406 4.30482 R11 2.09362 0.00726 0.00000 -0.00104 -0.00104 2.09258 R12 2.09971 0.00820 0.00000 0.00806 0.00806 2.10777 R13 2.09778 0.00786 0.00000 0.00706 0.00706 2.10485 R14 2.71954 -0.01621 0.00000 -0.00371 -0.00380 2.71574 R15 2.06196 0.00288 0.00000 0.00399 0.00399 2.06595 R16 2.06312 0.00328 0.00000 0.00380 0.00380 2.06691 R17 2.67949 0.00087 0.00000 -0.01060 -0.01081 2.66868 R18 2.65417 0.00132 0.00000 0.00894 0.00854 2.66272 R19 2.69178 -0.00443 0.00000 -0.00665 -0.00673 2.68504 R20 2.83993 0.00576 0.00000 0.00284 0.00309 2.84301 R21 2.06978 0.00466 0.00000 -0.00099 -0.00099 2.06879 R22 2.70556 0.05934 0.00000 0.02460 0.02457 2.73013 R23 2.07133 0.00821 0.00000 -0.00092 -0.00092 2.07041 R24 2.31302 -0.00855 0.00000 -0.00221 -0.00221 2.31081 R25 2.31335 -0.00040 0.00000 -0.00261 -0.00261 2.31074 A1 1.95757 0.00091 0.00000 0.00249 0.00208 1.95965 A2 1.86274 -0.00087 0.00000 0.00181 0.00172 1.86446 A3 1.92079 0.00004 0.00000 -0.00043 -0.00012 1.92066 A4 1.90410 -0.00063 0.00000 -0.00363 -0.00364 1.90046 A5 1.91991 0.00120 0.00000 0.00413 0.00436 1.92427 A6 1.89697 -0.00078 0.00000 -0.00478 -0.00483 1.89213 A7 2.04321 0.00412 0.00000 0.00482 0.00416 2.04737 A8 1.64393 -0.00070 0.00000 0.01354 0.01336 1.65729 A9 2.01226 -0.00137 0.00000 0.00165 0.00227 2.01454 A10 1.81053 -0.00849 0.00000 -0.00999 -0.00956 1.80097 A11 2.10494 0.00210 0.00000 -0.00036 -0.00049 2.10446 A12 1.71750 -0.00007 0.00000 -0.01406 -0.01422 1.70328 A13 2.12694 -0.00276 0.00000 0.00685 0.00419 2.13113 A14 1.77459 -0.00452 0.00000 -0.05554 -0.05606 1.71853 A15 1.88884 0.00772 0.00000 0.03097 0.02965 1.91849 A16 1.88674 -0.00605 0.00000 -0.03385 -0.03421 1.85253 A17 1.90862 0.00853 0.00000 0.04610 0.04498 1.95361 A18 1.85804 -0.00501 0.00000 -0.00581 -0.00502 1.85302 A19 1.92200 -0.00097 0.00000 0.01383 0.01476 1.93676 A20 1.90741 0.00059 0.00000 0.00274 0.00220 1.90961 A21 1.91899 0.00051 0.00000 -0.00348 -0.00349 1.91551 A22 1.90009 -0.00024 0.00000 -0.01065 -0.01074 1.88935 A23 1.91678 0.00127 0.00000 0.00195 0.00142 1.91820 A24 1.89827 -0.00117 0.00000 -0.00469 -0.00456 1.89371 A25 1.99193 0.00596 0.00000 0.01565 0.01578 2.00771 A26 2.16919 -0.00396 0.00000 -0.01175 -0.01180 2.15739 A27 2.12108 -0.00204 0.00000 -0.00413 -0.00421 2.11687 A28 2.01342 0.00531 0.00000 0.00751 0.00838 2.02180 A29 2.15017 -0.00332 0.00000 -0.00271 -0.00324 2.14693 A30 2.11471 -0.00228 0.00000 -0.00640 -0.00688 2.10783 A31 1.87669 0.00049 0.00000 0.00244 0.00214 1.87883 A32 1.87056 0.00085 0.00000 0.03419 0.03307 1.90363 A33 1.43229 -0.00205 0.00000 0.01856 0.01911 1.45140 A34 2.33125 -0.01680 0.00000 -0.12438 -0.12341 2.20784 A35 1.80696 0.00583 0.00000 0.01340 0.01281 1.81977 A36 1.97236 0.01142 0.00000 0.05064 0.04756 2.01992 A37 1.90644 0.00345 0.00000 0.03498 0.03492 1.94136 A38 1.75241 0.00379 0.00000 -0.00413 -0.00413 1.74828 A39 1.54974 -0.00079 0.00000 -0.01672 -0.01667 1.53308 A40 2.28719 -0.01713 0.00000 -0.06632 -0.06570 2.22149 A41 1.92560 -0.01094 0.00000 -0.01368 -0.01343 1.91217 A42 1.98922 0.01004 0.00000 0.04513 0.04375 2.03297 A43 1.90343 0.01073 0.00000 0.04365 0.04262 1.94605 A44 1.90831 0.00878 0.00000 -0.00205 -0.00163 1.90668 A45 2.03839 -0.00980 0.00000 0.00128 0.00107 2.03945 A46 2.33640 0.00103 0.00000 0.00077 0.00056 2.33695 A47 1.90109 -0.00444 0.00000 -0.00064 -0.00063 1.90046 A48 2.09228 -0.01319 0.00000 -0.02125 -0.02127 2.07102 A49 2.28981 0.01763 0.00000 0.02190 0.02189 2.31169 D1 -0.85072 0.00884 0.00000 0.03048 0.03060 -0.82013 D2 1.02980 -0.00031 0.00000 0.02774 0.02817 1.05797 D3 2.79862 -0.00097 0.00000 0.01902 0.01930 2.81792 D4 1.23362 0.00804 0.00000 0.02862 0.02845 1.26207 D5 3.11414 -0.00111 0.00000 0.02589 0.02601 3.14016 D6 -1.40022 -0.00177 0.00000 0.01716 0.01714 -1.38307 D7 -2.99416 0.00664 0.00000 0.02374 0.02362 -2.97054 D8 -1.11364 -0.00251 0.00000 0.02101 0.02118 -1.09245 D9 0.65519 -0.00318 0.00000 0.01228 0.01231 0.66750 D10 0.12515 -0.00020 0.00000 0.01409 0.01366 0.13881 D11 2.21157 -0.00072 0.00000 0.01115 0.01089 2.22246 D12 -1.98924 -0.00148 0.00000 0.00499 0.00455 -1.98469 D13 -1.93480 0.00073 0.00000 0.01268 0.01260 -1.92219 D14 0.15163 0.00021 0.00000 0.00974 0.00983 0.16146 D15 2.23400 -0.00056 0.00000 0.00358 0.00350 2.23750 D16 2.26908 0.00134 0.00000 0.01825 0.01812 2.28720 D17 -1.92768 0.00082 0.00000 0.01531 0.01534 -1.91233 D18 0.15469 0.00006 0.00000 0.00915 0.00901 0.16370 D19 0.82416 -0.00750 0.00000 -0.03424 -0.03425 0.78991 D20 -2.36474 -0.00852 0.00000 -0.03965 -0.03958 -2.40432 D21 -0.95757 -0.00328 0.00000 -0.04619 -0.04597 -1.00355 D22 2.13671 -0.00429 0.00000 -0.05160 -0.05130 2.08541 D23 -2.85348 0.00186 0.00000 -0.02141 -0.02140 -2.87489 D24 0.24080 0.00084 0.00000 -0.02682 -0.02673 0.21407 D25 -1.21036 -0.00015 0.00000 0.03150 0.03168 -1.17868 D26 -2.98678 -0.00562 0.00000 0.01478 0.01435 -2.97244 D27 1.39311 -0.00541 0.00000 -0.02918 -0.02676 1.36635 D28 0.86977 0.00209 0.00000 0.03871 0.03817 0.90794 D29 -0.90665 -0.00338 0.00000 0.02199 0.02084 -0.88582 D30 -2.80994 -0.00317 0.00000 -0.02197 -0.02027 -2.83022 D31 3.04209 0.00140 0.00000 0.02927 0.02899 3.07109 D32 1.26567 -0.00407 0.00000 0.01254 0.01166 1.27733 D33 -0.63762 -0.00386 0.00000 -0.03142 -0.02945 -0.66706 D34 0.63064 -0.01106 0.00000 -0.04500 -0.04543 0.58521 D35 -1.46023 -0.01105 0.00000 -0.05012 -0.05031 -1.51055 D36 2.74635 -0.01023 0.00000 -0.03917 -0.03923 2.70713 D37 -1.46612 0.00237 0.00000 0.04220 0.04134 -1.42477 D38 2.72620 0.00238 0.00000 0.03708 0.03646 2.76266 D39 0.64960 0.00320 0.00000 0.04804 0.04754 0.69715 D40 2.86445 0.00718 0.00000 0.06199 0.06194 2.92639 D41 0.77359 0.00719 0.00000 0.05686 0.05706 0.83064 D42 -1.30301 0.00801 0.00000 0.06782 0.06814 -1.23487 D43 -0.70220 0.00853 0.00000 0.04037 0.04063 -0.66157 D44 2.54452 0.01185 0.00000 0.05778 0.05821 2.60272 D45 1.33973 -0.00474 0.00000 -0.05982 -0.05956 1.28018 D46 -1.69674 -0.00142 0.00000 -0.04240 -0.04198 -1.73872 D47 -2.92732 -0.00945 0.00000 -0.06074 -0.06140 -2.98872 D48 0.31939 -0.00613 0.00000 -0.04332 -0.04383 0.27557 D49 1.08290 0.00021 0.00000 0.01782 0.01829 1.10119 D50 3.01066 -0.01090 0.00000 0.00056 0.00145 3.01211 D51 -1.27409 -0.00327 0.00000 0.02007 0.02078 -1.25331 D52 -1.17552 0.00939 0.00000 0.06079 0.05935 -1.11617 D53 0.75224 -0.00173 0.00000 0.04353 0.04251 0.79474 D54 2.75068 0.00591 0.00000 0.06304 0.06183 2.81251 D55 3.05869 0.00509 0.00000 0.02707 0.02681 3.08550 D56 -1.29674 -0.00602 0.00000 0.00982 0.00997 -1.28677 D57 0.70170 0.00161 0.00000 0.02932 0.02930 0.73100 D58 -0.05844 0.00284 0.00000 0.00428 0.00464 -0.05380 D59 2.98035 -0.00049 0.00000 -0.01253 -0.01230 2.96806 D60 3.12900 0.00389 0.00000 0.00978 0.01008 3.13908 D61 -0.11538 0.00056 0.00000 -0.00703 -0.00686 -0.12224 D62 -0.10477 -0.00326 0.00000 0.00013 -0.00005 -0.10482 D63 3.04957 -0.00382 0.00000 0.00033 0.00016 3.04973 D64 0.09958 0.00155 0.00000 0.01145 0.01146 0.11104 D65 -3.04108 0.00177 0.00000 0.00617 0.00641 -3.03467 D66 0.11244 -0.00260 0.00000 -0.03574 -0.03659 0.07585 D67 -1.50358 -0.00099 0.00000 -0.01329 -0.01444 -1.51802 D68 2.63140 -0.01401 0.00000 -0.09322 -0.09503 2.53637 D69 1.60892 -0.00291 0.00000 -0.00452 -0.00442 1.60450 D70 -0.00710 -0.00129 0.00000 0.01793 0.01773 0.01063 D71 -2.15531 -0.01431 0.00000 -0.06200 -0.06287 -2.21817 D72 -2.61389 0.01047 0.00000 0.07073 0.07328 -2.54061 D73 2.05327 0.01208 0.00000 0.09318 0.09543 2.14871 D74 -0.09493 -0.00094 0.00000 0.01325 0.01484 -0.08009 D75 1.91601 0.00270 0.00000 0.02730 0.02678 1.94279 D76 -1.24137 0.00330 0.00000 0.02705 0.02652 -1.21485 D77 0.06859 0.00270 0.00000 -0.01085 -0.01077 0.05782 D78 -3.08879 0.00330 0.00000 -0.01110 -0.01103 -3.09982 D79 -2.03708 -0.01548 0.00000 -0.09422 -0.09388 -2.13096 D80 1.08873 -0.01488 0.00000 -0.09448 -0.09414 0.99459 D81 -1.81384 -0.00336 0.00000 -0.00747 -0.00763 -1.82148 D82 1.32668 -0.00364 0.00000 -0.00142 -0.00167 1.32501 D83 -0.05712 -0.00014 0.00000 -0.01877 -0.01857 -0.07569 D84 3.08340 -0.00041 0.00000 -0.01273 -0.01261 3.07079 D85 2.14032 0.01262 0.00000 0.06004 0.06046 2.20078 D86 -1.00234 0.01235 0.00000 0.06609 0.06642 -0.93592 Item Value Threshold Converged? Maximum Force 0.059339 0.000450 NO RMS Force 0.008078 0.000300 NO Maximum Displacement 0.266005 0.001800 NO RMS Displacement 0.044134 0.001200 NO Predicted change in Energy=-2.553598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.295462 0.886531 -0.329213 2 6 0 -3.158779 0.280995 0.430175 3 6 0 -2.510551 2.558276 -0.713130 4 6 0 -3.945586 2.259723 -0.897637 5 6 0 -1.903754 0.311969 -0.167785 6 6 0 -1.542548 1.571247 -0.758577 7 8 0 -0.656487 2.189591 2.147918 8 6 0 -3.031770 2.076707 2.088222 9 6 0 -2.591014 3.267319 1.450231 10 6 0 -1.760739 1.376326 2.484887 11 6 0 -1.146783 3.301862 1.435259 12 8 0 -0.344972 4.084093 0.944924 13 8 0 -1.514859 0.307122 3.024939 14 1 0 -3.693165 2.215800 2.949442 15 1 0 -3.011291 4.206970 1.825453 16 1 0 -4.525454 0.193375 -1.174160 17 1 0 -5.194870 0.957074 0.322297 18 1 0 -4.168138 2.276245 -1.990466 19 1 0 -4.562727 3.041717 -0.399385 20 1 0 -3.430319 -0.531361 1.116733 21 1 0 -2.228408 3.442447 -1.317155 22 1 0 -0.522635 1.752605 -1.109584 23 1 0 -1.207125 -0.530520 -0.156555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495122 0.000000 3 C 2.475485 2.629325 0.000000 4 C 1.526819 2.509485 1.477330 0.000000 5 C 2.465045 1.390541 2.389873 2.914706 0.000000 6 C 2.869098 2.385390 1.383228 2.503583 1.437110 7 O 4.590890 3.585365 3.429151 4.483135 3.231659 8 C 2.976143 2.447413 2.889835 3.127925 3.078358 9 C 3.426326 3.206400 2.278014 2.891816 3.438662 10 C 3.818884 2.715899 3.490921 4.122550 2.861814 11 C 4.342967 3.766160 2.651105 3.789691 3.475948 12 O 5.239675 4.758785 3.125219 4.437091 4.230466 13 O 4.395202 3.071801 4.475740 5.010758 3.216326 14 H 3.588773 3.221140 3.863974 3.855602 4.067391 15 H 4.161369 4.169153 3.068116 3.475615 4.513388 16 H 1.116826 2.109353 3.140882 2.163910 2.810724 17 H 1.112823 2.148112 3.292647 2.178495 3.389363 18 H 2.169626 3.295350 2.111569 1.115381 3.508273 19 H 2.172827 3.206372 2.131567 1.113837 3.817761 20 H 2.202191 1.097733 3.706780 3.480422 2.166009 21 H 3.432411 3.730085 1.107344 2.126860 3.350573 22 H 3.948834 3.389063 2.181305 3.466798 2.206786 23 H 3.402304 2.193573 3.398434 3.979175 1.093255 6 7 8 9 10 6 C 0.000000 7 O 3.100833 0.000000 8 C 3.252312 2.378713 0.000000 9 C 2.975697 2.321780 1.420864 0.000000 10 C 3.256633 1.412204 1.504459 2.309919 0.000000 11 C 2.822157 1.409049 2.341056 1.444722 2.277356 12 O 3.263510 2.265695 3.543390 2.442777 3.421679 13 O 3.989207 2.247144 2.511949 3.521446 1.222829 14 H 4.334743 3.140786 1.094756 2.137302 2.157498 15 H 3.972588 3.117516 2.146506 1.095613 3.164060 16 H 3.311944 5.476312 4.052305 4.480918 4.736206 17 H 3.858102 5.044691 3.008500 3.659171 4.079929 18 H 2.984677 5.428206 4.238731 3.912536 5.160834 19 H 3.378280 4.740631 3.076241 2.712863 4.352434 20 H 3.391375 4.020083 2.811521 3.904564 2.880731 21 H 2.069735 4.005910 3.755959 2.796530 4.352367 22 H 1.093764 3.289406 4.077592 3.622872 3.820302 23 H 2.211869 3.607326 3.894353 4.349770 3.304507 11 12 13 14 15 11 C 0.000000 12 O 1.222790 0.000000 13 O 3.410429 4.467730 0.000000 14 H 3.155367 4.326546 2.897200 0.000000 15 H 2.108996 2.810638 4.345905 2.386013 0.000000 16 H 5.280832 6.091358 5.168081 4.667655 5.234436 17 H 4.808713 5.804086 4.611854 3.277408 4.193962 18 H 4.681460 5.147953 6.005966 4.963057 4.430263 19 H 3.886164 4.547875 5.337931 3.557094 2.952063 20 H 4.473208 5.554395 2.830776 3.312824 4.809329 21 H 2.960652 3.012647 5.403073 4.674829 3.327670 22 H 3.044007 3.112620 4.490903 5.171315 4.564182 23 H 4.150260 4.821952 3.304277 4.834241 5.443086 16 17 18 19 20 16 H 0.000000 17 H 1.808518 0.000000 18 H 2.265475 2.853640 0.000000 19 H 2.952070 2.294812 1.809194 0.000000 20 H 2.640597 2.441353 4.252259 4.043246 0.000000 21 H 3.981625 4.202949 2.361340 2.540065 4.812437 22 H 4.296270 4.951053 3.786799 4.299829 4.315972 23 H 3.545540 4.283030 4.473116 4.907128 2.562002 21 22 23 21 H 0.000000 22 H 2.410044 0.000000 23 H 4.263154 2.566993 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495995 0.470916 -0.500902 2 6 0 -1.436031 1.231536 0.229388 3 6 0 -1.017650 -1.364137 0.257454 4 6 0 -2.189438 -1.022973 -0.575026 5 6 0 -0.998620 0.711178 1.442443 6 6 0 -0.737586 -0.702022 1.439185 7 8 0 2.008747 0.245356 0.355074 8 6 0 0.361522 0.627692 -1.317870 9 6 0 0.620489 -0.765029 -1.207783 10 6 0 1.234694 1.251602 -0.263496 11 6 0 1.576198 -0.997115 -0.149493 12 8 0 2.036925 -2.020091 0.336785 13 8 0 1.404013 2.397648 0.127937 14 1 0 0.550089 1.069931 -2.301414 15 1 0 0.908333 -1.282759 -2.129449 16 1 0 -3.447262 0.617111 0.065682 17 1 0 -2.628585 0.888173 -1.523981 18 1 0 -3.065970 -1.600447 -0.197811 19 1 0 -2.001472 -1.316602 -1.632893 20 1 0 -1.424454 2.314386 0.049610 21 1 0 -0.942777 -2.463068 0.371281 22 1 0 -0.239311 -1.180968 2.286919 23 1 0 -0.811571 1.321049 2.330292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2062768 0.8888466 0.6900483 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 469.0874767616 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) = 0.224996066510E-01 A.U. after 15 cycles Convg = 0.5132D-08 -V/T = 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005515525 0.012666130 0.011917602 2 6 -0.001775334 -0.014820207 -0.016995933 3 6 0.013681577 0.016961080 -0.044859336 4 6 -0.005789443 -0.012878358 0.020345746 5 6 -0.004872635 0.028311786 0.000800880 6 6 -0.016221825 -0.028551440 0.020214038 7 8 0.006096084 -0.003202201 -0.002021814 8 6 0.047842538 0.026586065 0.011687113 9 6 -0.035359530 -0.022808305 0.029315091 10 6 -0.006420415 -0.012722000 -0.005855125 11 6 0.033882650 -0.002129155 -0.014002923 12 8 0.007020831 -0.003547656 0.006491161 13 8 0.002251362 0.006709366 0.000497438 14 1 -0.025350736 -0.018093362 -0.012729752 15 1 -0.018026283 0.009038236 -0.027367277 16 1 -0.002502871 -0.004554338 -0.002442452 17 1 -0.004531555 0.000251237 0.001955171 18 1 -0.001788072 0.001175409 -0.005208450 19 1 -0.003764347 0.004165044 0.000526829 20 1 0.001065754 0.000278579 0.004821951 21 1 0.002239995 0.014894968 0.013908401 22 1 0.002661672 0.001079801 0.000953008 23 1 0.004145058 0.001189319 0.008048631 ------------------------------------------------------------------- Cartesian Forces: Max 0.047842538 RMS 0.015584231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043033569 RMS 0.006427058 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08099 -0.00199 0.00231 0.00328 0.00734 Eigenvalues --- 0.00878 0.00921 0.01116 0.01429 0.01690 Eigenvalues --- 0.02014 0.02321 0.02690 0.02980 0.03253 Eigenvalues --- 0.03526 0.03665 0.03737 0.03818 0.04056 Eigenvalues --- 0.04266 0.04407 0.04614 0.05465 0.05698 Eigenvalues --- 0.05942 0.06791 0.07179 0.07372 0.08147 Eigenvalues --- 0.08296 0.08580 0.09607 0.10076 0.10935 Eigenvalues --- 0.11986 0.12431 0.16330 0.17620 0.18724 Eigenvalues --- 0.21992 0.24382 0.26685 0.29505 0.32582 Eigenvalues --- 0.33608 0.38416 0.39569 0.39673 0.40122 Eigenvalues --- 0.40369 0.40463 0.40541 0.40716 0.41591 Eigenvalues --- 0.43903 0.46123 0.46845 0.53579 0.64480 Eigenvalues --- 0.85823 0.94771 1.15536 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D69 1 0.60753 0.55382 0.19132 -0.15722 -0.14620 A39 D67 R5 A33 R9 1 -0.14564 0.13492 -0.12366 -0.12278 -0.11683 RFO step: Lambda0=2.687990912D-04 Lambda=-5.01629392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.04888314 RMS(Int)= 0.00151540 Iteration 2 RMS(Cart)= 0.00164644 RMS(Int)= 0.00061732 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00061732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82537 -0.00040 0.00000 -0.00018 -0.00057 2.82480 R2 2.88527 0.00037 0.00000 -0.00096 -0.00040 2.88487 R3 2.11049 0.00519 0.00000 0.00506 0.00506 2.11556 R4 2.10293 0.00482 0.00000 0.00419 0.00419 2.10712 R5 2.62774 -0.00967 0.00000 -0.02227 -0.02273 2.60501 R6 4.62494 -0.00989 0.00000 -0.19981 -0.20027 4.42467 R7 2.07441 0.00255 0.00000 0.00294 0.00294 2.07735 R8 2.79175 0.01024 0.00000 0.00721 0.00803 2.79978 R9 2.61392 0.00260 0.00000 -0.00972 -0.00926 2.60466 R10 4.30482 -0.01070 0.00000 0.10499 0.10515 4.40997 R11 2.09258 0.00488 0.00000 -0.00252 -0.00252 2.09005 R12 2.10777 0.00548 0.00000 0.00541 0.00541 2.11317 R13 2.10485 0.00525 0.00000 0.00476 0.00476 2.10961 R14 2.71574 -0.01511 0.00000 -0.01214 -0.01214 2.70361 R15 2.06595 0.00181 0.00000 0.00362 0.00362 2.06957 R16 2.06691 0.00236 0.00000 0.00320 0.00320 2.07012 R17 2.66868 0.00060 0.00000 -0.00324 -0.00339 2.66529 R18 2.66272 -0.00108 0.00000 0.00304 0.00266 2.66537 R19 2.68504 -0.00893 0.00000 -0.04243 -0.04269 2.64236 R20 2.84301 0.00317 0.00000 0.00647 0.00674 2.84976 R21 2.06879 0.00300 0.00000 0.00024 0.00024 2.06903 R22 2.73013 0.04303 0.00000 0.02151 0.02143 2.75155 R23 2.07041 0.00529 0.00000 0.00100 0.00100 2.07141 R24 2.31081 -0.00519 0.00000 -0.00191 -0.00191 2.30890 R25 2.31074 -0.00027 0.00000 -0.00220 -0.00220 2.30853 A1 1.95965 0.00091 0.00000 0.00331 0.00296 1.96262 A2 1.86446 -0.00089 0.00000 -0.00020 -0.00018 1.86428 A3 1.92066 0.00027 0.00000 -0.00036 -0.00019 1.92047 A4 1.90046 -0.00021 0.00000 -0.00257 -0.00257 1.89789 A5 1.92427 0.00048 0.00000 0.00266 0.00284 1.92711 A6 1.89213 -0.00067 0.00000 -0.00321 -0.00326 1.88888 A7 2.04737 0.00382 0.00000 0.00874 0.00814 2.05551 A8 1.65729 -0.00120 0.00000 0.01698 0.01650 1.67379 A9 2.01454 -0.00101 0.00000 -0.00364 -0.00304 2.01149 A10 1.80097 -0.00639 0.00000 -0.00822 -0.00776 1.79321 A11 2.10446 0.00116 0.00000 0.00189 0.00173 2.10619 A12 1.70328 -0.00020 0.00000 -0.02179 -0.02179 1.68150 A13 2.13113 -0.00269 0.00000 0.00135 -0.00130 2.12983 A14 1.71853 -0.00357 0.00000 -0.05537 -0.05592 1.66261 A15 1.91849 0.00534 0.00000 0.02627 0.02536 1.94386 A16 1.85253 -0.00618 0.00000 -0.03865 -0.03945 1.81308 A17 1.95361 0.00759 0.00000 0.04150 0.04066 1.99427 A18 1.85302 -0.00370 0.00000 0.00573 0.00662 1.85964 A19 1.93676 -0.00115 0.00000 0.00769 0.00857 1.94533 A20 1.90961 0.00039 0.00000 0.00117 0.00078 1.91039 A21 1.91551 0.00082 0.00000 0.00004 -0.00009 1.91542 A22 1.88935 0.00025 0.00000 -0.00562 -0.00580 1.88354 A23 1.91820 0.00078 0.00000 0.00059 0.00022 1.91842 A24 1.89371 -0.00110 0.00000 -0.00420 -0.00407 1.88964 A25 2.00771 0.00514 0.00000 0.01309 0.01319 2.02090 A26 2.15739 -0.00332 0.00000 -0.00662 -0.00665 2.15073 A27 2.11687 -0.00186 0.00000 -0.00680 -0.00687 2.10999 A28 2.02180 0.00394 0.00000 0.01095 0.01198 2.03378 A29 2.14693 -0.00239 0.00000 -0.00620 -0.00678 2.14016 A30 2.10783 -0.00184 0.00000 -0.00582 -0.00634 2.10150 A31 1.87883 -0.00109 0.00000 -0.00387 -0.00416 1.87468 A32 1.90363 0.00061 0.00000 0.03377 0.03243 1.93606 A33 1.45140 -0.00123 0.00000 0.02717 0.02757 1.47898 A34 2.20784 -0.01437 0.00000 -0.12398 -0.12298 2.08486 A35 1.81977 0.00474 0.00000 0.01099 0.01029 1.83006 A36 2.01992 0.00899 0.00000 0.04982 0.04791 2.06783 A37 1.94136 0.00243 0.00000 0.02008 0.01960 1.96096 A38 1.74828 0.00355 0.00000 -0.00070 -0.00112 1.74717 A39 1.53308 0.00008 0.00000 -0.02996 -0.03018 1.50289 A40 2.22149 -0.01529 0.00000 -0.04494 -0.04441 2.17708 A41 1.91217 -0.00754 0.00000 -0.00091 -0.00061 1.91156 A42 2.03297 0.00830 0.00000 0.04472 0.04437 2.07734 A43 1.94605 0.00776 0.00000 0.01518 0.01337 1.95943 A44 1.90668 0.00651 0.00000 -0.00295 -0.00249 1.90419 A45 2.03945 -0.00725 0.00000 0.00121 0.00098 2.04043 A46 2.33695 0.00075 0.00000 0.00172 0.00148 2.33844 A47 1.90046 -0.00283 0.00000 -0.00399 -0.00405 1.89641 A48 2.07102 -0.00962 0.00000 -0.01314 -0.01312 2.05790 A49 2.31169 0.01245 0.00000 0.01710 0.01712 2.32881 D1 -0.82013 0.00687 0.00000 0.02842 0.02846 -0.79167 D2 1.05797 -0.00021 0.00000 0.03083 0.03117 1.08913 D3 2.81792 -0.00122 0.00000 0.01423 0.01441 2.83233 D4 1.26207 0.00657 0.00000 0.02705 0.02690 1.28897 D5 3.14016 -0.00051 0.00000 0.02946 0.02962 -3.11341 D6 -1.38307 -0.00151 0.00000 0.01287 0.01285 -1.37022 D7 -2.97054 0.00541 0.00000 0.02293 0.02283 -2.94772 D8 -1.09245 -0.00167 0.00000 0.02534 0.02554 -1.06691 D9 0.66750 -0.00267 0.00000 0.00874 0.00878 0.67628 D10 0.13881 -0.00038 0.00000 0.00507 0.00489 0.14370 D11 2.22246 -0.00054 0.00000 0.00362 0.00353 2.22599 D12 -1.98469 -0.00115 0.00000 -0.00077 -0.00101 -1.98570 D13 -1.92219 0.00031 0.00000 0.00497 0.00498 -1.91721 D14 0.16146 0.00015 0.00000 0.00353 0.00362 0.16508 D15 2.23750 -0.00047 0.00000 -0.00086 -0.00092 2.23658 D16 2.28720 0.00096 0.00000 0.00887 0.00884 2.29604 D17 -1.91233 0.00080 0.00000 0.00743 0.00748 -1.90485 D18 0.16370 0.00019 0.00000 0.00304 0.00293 0.16664 D19 0.78991 -0.00661 0.00000 -0.02822 -0.02828 0.76163 D20 -2.40432 -0.00767 0.00000 -0.03533 -0.03535 -2.43966 D21 -1.00355 -0.00284 0.00000 -0.04661 -0.04617 -1.04971 D22 2.08541 -0.00390 0.00000 -0.05371 -0.05323 2.03218 D23 -2.87489 0.00133 0.00000 -0.01476 -0.01470 -2.88959 D24 0.21407 0.00027 0.00000 -0.02186 -0.02177 0.19230 D25 -1.17868 -0.00023 0.00000 0.04742 0.04783 -1.13085 D26 -2.97244 -0.00482 0.00000 0.02839 0.02799 -2.94444 D27 1.36635 -0.00463 0.00000 0.00287 0.00460 1.37096 D28 0.90794 0.00192 0.00000 0.06012 0.05982 0.96776 D29 -0.88582 -0.00267 0.00000 0.04110 0.03999 -0.84583 D30 -2.83022 -0.00248 0.00000 0.01557 0.01660 -2.81362 D31 3.07109 0.00106 0.00000 0.05143 0.05154 3.12263 D32 1.27733 -0.00353 0.00000 0.03241 0.03170 1.30903 D33 -0.66706 -0.00334 0.00000 0.00689 0.00831 -0.65875 D34 0.58521 -0.00961 0.00000 -0.04273 -0.04293 0.54228 D35 -1.51055 -0.00955 0.00000 -0.04524 -0.04535 -1.55589 D36 2.70713 -0.00881 0.00000 -0.03720 -0.03718 2.66995 D37 -1.42477 0.00218 0.00000 0.04787 0.04742 -1.37735 D38 2.76266 0.00224 0.00000 0.04536 0.04500 2.80766 D39 0.69715 0.00298 0.00000 0.05340 0.05317 0.75032 D40 2.92639 0.00626 0.00000 0.05833 0.05831 2.98470 D41 0.83064 0.00632 0.00000 0.05582 0.05589 0.88653 D42 -1.23487 0.00706 0.00000 0.06386 0.06406 -1.17081 D43 -0.66157 0.00697 0.00000 0.04011 0.04018 -0.62139 D44 2.60272 0.00979 0.00000 0.05032 0.05062 2.65334 D45 1.28018 -0.00403 0.00000 -0.06174 -0.06152 1.21866 D46 -1.73872 -0.00122 0.00000 -0.05153 -0.05107 -1.78979 D47 -2.98872 -0.00817 0.00000 -0.05621 -0.05692 -3.04565 D48 0.27557 -0.00535 0.00000 -0.04600 -0.04648 0.22909 D49 1.10119 0.00048 0.00000 0.03865 0.03890 1.14009 D50 3.01211 -0.00708 0.00000 0.03241 0.03311 3.04522 D51 -1.25331 -0.00188 0.00000 0.01283 0.01409 -1.23921 D52 -1.11617 0.00768 0.00000 0.07909 0.07727 -1.03891 D53 0.79474 0.00012 0.00000 0.07285 0.07148 0.86622 D54 2.81251 0.00532 0.00000 0.05328 0.05246 2.86497 D55 3.08550 0.00382 0.00000 0.04755 0.04695 3.13245 D56 -1.28677 -0.00374 0.00000 0.04131 0.04116 -1.24561 D57 0.73100 0.00147 0.00000 0.02173 0.02214 0.75314 D58 -0.05380 0.00234 0.00000 -0.00135 -0.00091 -0.05472 D59 2.96806 -0.00046 0.00000 -0.01138 -0.01119 2.95687 D60 3.13908 0.00343 0.00000 0.00558 0.00599 -3.13811 D61 -0.12224 0.00062 0.00000 -0.00445 -0.00429 -0.12653 D62 -0.10482 -0.00241 0.00000 0.00349 0.00319 -0.10163 D63 3.04973 -0.00289 0.00000 0.00514 0.00483 3.05456 D64 0.11104 0.00098 0.00000 0.01031 0.01030 0.12134 D65 -3.03467 0.00121 0.00000 0.00358 0.00385 -3.03082 D66 0.07585 -0.00162 0.00000 -0.05189 -0.05302 0.02284 D67 -1.51802 -0.00157 0.00000 -0.01918 -0.02001 -1.53803 D68 2.53637 -0.01250 0.00000 -0.07682 -0.07820 2.45817 D69 1.60450 -0.00122 0.00000 -0.01063 -0.01100 1.59350 D70 0.01063 -0.00117 0.00000 0.02208 0.02201 0.03263 D71 -2.21817 -0.01210 0.00000 -0.03556 -0.03618 -2.25435 D72 -2.54061 0.01081 0.00000 0.05318 0.05468 -2.48593 D73 2.14871 0.01086 0.00000 0.08589 0.08768 2.23638 D74 -0.08009 -0.00007 0.00000 0.02825 0.02949 -0.05060 D75 1.94279 0.00214 0.00000 0.02496 0.02429 1.96708 D76 -1.21485 0.00267 0.00000 0.02291 0.02224 -1.19261 D77 0.05782 0.00200 0.00000 -0.01564 -0.01557 0.04225 D78 -3.09982 0.00253 0.00000 -0.01770 -0.01762 -3.11744 D79 -2.13096 -0.01355 0.00000 -0.09563 -0.09529 -2.22625 D80 0.99459 -0.01302 0.00000 -0.09769 -0.09735 0.89724 D81 -1.82148 -0.00359 0.00000 -0.00998 -0.00959 -1.83107 D82 1.32501 -0.00378 0.00000 -0.00187 -0.00163 1.32338 D83 -0.07569 0.00002 0.00000 -0.02136 -0.02138 -0.09707 D84 3.07079 -0.00017 0.00000 -0.01325 -0.01341 3.05738 D85 2.20078 0.01119 0.00000 0.05006 0.05034 2.25112 D86 -0.93592 0.01101 0.00000 0.05817 0.05831 -0.87762 Item Value Threshold Converged? Maximum Force 0.043034 0.000450 NO RMS Force 0.006427 0.000300 NO Maximum Displacement 0.302277 0.001800 NO RMS Displacement 0.049187 0.001200 NO Predicted change in Energy=-1.937888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.298780 0.926610 -0.301225 2 6 0 -3.166886 0.318690 0.462799 3 6 0 -2.484428 2.561318 -0.766375 4 6 0 -3.930751 2.275730 -0.913570 5 6 0 -1.917842 0.332044 -0.120302 6 6 0 -1.539001 1.558445 -0.752195 7 8 0 -0.639506 2.204055 2.120734 8 6 0 -3.010050 2.024660 2.058854 9 6 0 -2.624454 3.230371 1.464928 10 6 0 -1.716411 1.353452 2.446316 11 6 0 -1.171140 3.311916 1.428352 12 8 0 -0.386937 4.117145 0.949817 13 8 0 -1.438569 0.285931 2.971706 14 1 0 -3.726984 2.055842 2.885777 15 1 0 -3.084301 4.163857 1.809415 16 1 0 -4.552025 0.214018 -1.126679 17 1 0 -5.192675 1.029257 0.357354 18 1 0 -4.170269 2.266806 -2.005824 19 1 0 -4.529256 3.084954 -0.430664 20 1 0 -3.449650 -0.478680 1.164708 21 1 0 -2.189223 3.456064 -1.345631 22 1 0 -0.507384 1.714602 -1.085981 23 1 0 -1.220913 -0.510973 -0.065480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494819 0.000000 3 C 2.486062 2.646884 0.000000 4 C 1.526609 2.511550 1.481579 0.000000 5 C 2.460712 1.378512 2.389161 2.908434 0.000000 6 C 2.866874 2.379751 1.378328 2.502201 1.430688 7 O 4.570344 3.562444 3.444819 4.477101 3.187603 8 C 2.904568 2.341436 2.923389 3.121864 2.967590 9 C 3.351115 3.126720 2.333656 2.876630 3.378247 10 C 3.794708 2.666262 3.517126 4.128285 2.769725 11 C 4.296889 3.724876 2.665512 3.764803 3.440281 12 O 5.200686 4.732184 3.124962 4.406999 4.220878 13 O 4.393559 3.046764 4.499384 5.026494 3.129272 14 H 3.429154 3.033518 3.890715 3.811156 3.909090 15 H 4.050868 4.074986 3.092358 3.419964 4.446035 16 H 1.119506 2.110925 3.148744 2.163805 2.822347 17 H 1.115039 2.149382 3.308258 2.182062 3.382128 18 H 2.172164 3.300914 2.113062 1.118243 3.517375 19 H 2.174470 3.210380 2.137338 1.116356 3.807140 20 H 2.201096 1.099286 3.728581 3.483887 2.157535 21 H 3.455307 3.750915 1.106008 2.147740 3.366687 22 H 3.951133 3.379385 2.174346 3.473332 2.198499 23 H 3.405215 2.180420 3.395099 3.978466 1.095168 6 7 8 9 10 6 C 0.000000 7 O 3.078901 0.000000 8 C 3.206765 2.378128 0.000000 9 C 2.981473 2.328825 1.398275 0.000000 10 C 3.209980 1.410410 1.508028 2.304449 0.000000 11 C 2.822193 1.410455 2.331556 1.456060 2.273577 12 O 3.281927 2.257155 3.534004 2.461339 3.412478 13 O 3.936600 2.245408 2.515160 3.513749 1.221816 14 H 4.274285 3.184302 1.094882 2.148000 2.174599 15 H 3.967112 3.148772 2.154971 1.096142 3.189850 16 H 3.320547 5.460197 3.975391 4.419314 4.701628 17 H 3.854928 5.022053 2.941051 3.559126 4.068572 18 H 2.999489 5.431272 4.233953 3.919709 5.164996 19 H 3.372719 4.734529 3.103210 2.691223 4.380320 20 H 3.387473 4.000995 2.694338 3.811579 2.829018 21 H 2.091869 3.998104 3.783278 2.852999 4.361581 22 H 1.095460 3.246544 4.031063 3.645089 3.750907 23 H 2.203463 3.533970 3.760750 4.278987 3.167131 11 12 13 14 15 11 C 0.000000 12 O 1.221623 0.000000 13 O 3.407352 4.457821 0.000000 14 H 3.199086 4.376394 2.894273 0.000000 15 H 2.128661 2.831407 4.370088 2.452616 0.000000 16 H 5.249337 6.074059 5.147382 4.491415 5.135766 17 H 4.746611 5.742924 4.634726 3.097588 4.047152 18 H 4.677671 5.145209 6.013473 4.916174 4.397065 19 H 3.845048 4.486641 5.381728 3.563915 2.875740 20 H 4.430546 5.527024 2.809683 3.076165 4.701306 21 H 2.958420 2.992381 5.408570 4.714885 3.355063 22 H 3.051861 3.151379 4.401481 5.124171 4.585049 23 H 4.104692 4.811010 3.147528 4.645304 5.370427 16 17 18 19 20 16 H 0.000000 17 H 1.810359 0.000000 18 H 2.265518 2.856825 0.000000 19 H 2.954188 2.299344 1.810902 0.000000 20 H 2.635434 2.442096 4.255497 4.050956 0.000000 21 H 4.017666 4.220222 2.403068 2.539811 4.834531 22 H 4.314224 4.950239 3.816775 4.299158 4.304999 23 H 3.570443 4.280887 4.492181 4.899916 2.545913 21 22 23 21 H 0.000000 22 H 2.434890 0.000000 23 H 4.279462 2.550241 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467804 0.488272 -0.506306 2 6 0 -1.383476 1.251248 0.184043 3 6 0 -1.051440 -1.369902 0.343169 4 6 0 -2.211253 -1.016624 -0.508363 5 6 0 -0.931679 0.771919 1.395001 6 6 0 -0.719252 -0.641180 1.464954 7 8 0 2.016363 0.196979 0.327620 8 6 0 0.325908 0.626377 -1.289004 9 6 0 0.561929 -0.750347 -1.224997 10 6 0 1.246238 1.224883 -0.255113 11 6 0 1.539381 -1.028540 -0.182257 12 8 0 1.995923 -2.059725 0.287413 13 8 0 1.453076 2.362458 0.139823 14 1 0 0.409351 1.125780 -2.259777 15 1 0 0.775346 -1.296927 -2.150865 16 1 0 -3.414632 0.690974 0.055585 17 1 0 -2.594081 0.862730 -1.548969 18 1 0 -3.108712 -1.548037 -0.105084 19 1 0 -2.036766 -1.368046 -1.553498 20 1 0 -1.350558 2.326758 -0.040956 21 1 0 -0.963247 -2.465063 0.470051 22 1 0 -0.201564 -1.082197 2.323754 23 1 0 -0.689340 1.419696 2.244148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125666 0.9027805 0.6954277 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 470.3290354680 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) = 0.400102099701E-02 A.U. after 15 cycles Convg = 0.6207D-08 -V/T = 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004134110 0.011543987 0.008976266 2 6 -0.014254927 -0.015907665 -0.010236411 3 6 0.007935126 0.010329651 -0.040030887 4 6 -0.003110119 -0.008814189 0.017736992 5 6 0.005378949 0.019490454 -0.003673820 6 6 -0.011660131 -0.017546246 0.014359657 7 8 0.003701222 -0.003630039 -0.002177685 8 6 0.036165123 0.013704788 0.022830639 9 6 -0.019026772 -0.005654810 0.021358980 10 6 -0.003626472 -0.010074088 -0.004719905 11 6 0.025120206 -0.000714117 -0.011536538 12 8 0.005359968 -0.001691292 0.004945418 13 8 0.001574060 0.004853329 0.001566738 14 1 -0.020628296 -0.016693709 -0.014327925 15 1 -0.016243255 0.005741514 -0.025863447 16 1 -0.002265655 -0.003426899 -0.001169047 17 1 -0.003208653 0.000583907 0.001102945 18 1 -0.001506020 0.000858494 -0.003457528 19 1 -0.002546836 0.003061564 -0.000163848 20 1 0.000827819 -0.000150646 0.003585220 21 1 0.001820534 0.011733197 0.012711440 22 1 0.002081684 0.000844493 0.000757610 23 1 0.003978336 0.001558322 0.007425137 ------------------------------------------------------------------- Cartesian Forces: Max 0.040030887 RMS 0.012190861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031255940 RMS 0.005044206 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08059 -0.00050 0.00241 0.00490 0.00646 Eigenvalues --- 0.00825 0.00907 0.01160 0.01423 0.01688 Eigenvalues --- 0.02004 0.02298 0.02685 0.02962 0.03204 Eigenvalues --- 0.03522 0.03651 0.03729 0.03815 0.04073 Eigenvalues --- 0.04254 0.04400 0.04598 0.05391 0.05663 Eigenvalues --- 0.05968 0.06770 0.07116 0.07363 0.08134 Eigenvalues --- 0.08293 0.08547 0.09592 0.10041 0.10906 Eigenvalues --- 0.11987 0.12428 0.16337 0.18059 0.18708 Eigenvalues --- 0.21972 0.24382 0.26841 0.29504 0.32573 Eigenvalues --- 0.33836 0.38496 0.39574 0.39669 0.40122 Eigenvalues --- 0.40370 0.40463 0.40540 0.40728 0.41682 Eigenvalues --- 0.43905 0.46121 0.46943 0.53553 0.64486 Eigenvalues --- 0.85817 0.94773 1.15545 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D69 1 0.59673 0.57181 0.19348 -0.15485 -0.14405 A39 D67 A33 R5 R9 1 -0.14020 0.13911 -0.12787 -0.11884 -0.11638 RFO step: Lambda0=3.723564139D-04 Lambda=-4.26169782D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.06439576 RMS(Int)= 0.00312041 Iteration 2 RMS(Cart)= 0.00362799 RMS(Int)= 0.00148402 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00148399 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82480 0.00024 0.00000 -0.00806 -0.00849 2.81631 R2 2.88487 0.00139 0.00000 -0.00443 -0.00356 2.88131 R3 2.11556 0.00356 0.00000 0.00703 0.00703 2.12259 R4 2.10712 0.00328 0.00000 0.00606 0.00606 2.11317 R5 2.60501 0.00298 0.00000 0.02520 0.02492 2.62993 R6 4.42467 -0.00564 0.00000 -0.09925 -0.09923 4.32544 R7 2.07735 0.00219 0.00000 0.00146 0.00146 2.07881 R8 2.79978 0.00763 0.00000 0.00864 0.00975 2.80953 R9 2.60466 0.00298 0.00000 -0.01359 -0.01370 2.59096 R10 4.40997 -0.00723 0.00000 0.08395 0.08367 4.49364 R11 2.09005 0.00332 0.00000 -0.00116 -0.00116 2.08889 R12 2.11317 0.00369 0.00000 0.00730 0.00730 2.12047 R13 2.10961 0.00351 0.00000 0.00560 0.00560 2.11520 R14 2.70361 -0.00807 0.00000 -0.00365 -0.00409 2.69952 R15 2.06957 0.00170 0.00000 0.00336 0.00336 2.07293 R16 2.07012 0.00185 0.00000 0.00420 0.00420 2.07432 R17 2.66529 0.00119 0.00000 -0.00891 -0.00925 2.65604 R18 2.66537 0.00121 0.00000 0.00304 0.00253 2.66790 R19 2.64236 0.00498 0.00000 0.03362 0.03375 2.67610 R20 2.84976 0.00273 0.00000 -0.00676 -0.00654 2.84322 R21 2.06903 0.00221 0.00000 -0.00333 -0.00333 2.06570 R22 2.75155 0.03126 0.00000 0.03535 0.03545 2.78700 R23 2.07141 0.00358 0.00000 -0.00732 -0.00732 2.06409 R24 2.30890 -0.00321 0.00000 0.00004 0.00004 2.30893 R25 2.30853 0.00039 0.00000 0.00040 0.00040 2.30893 A1 1.96262 0.00090 0.00000 0.00982 0.00872 1.97133 A2 1.86428 -0.00048 0.00000 -0.00332 -0.00324 1.86104 A3 1.92047 0.00005 0.00000 0.00097 0.00152 1.92199 A4 1.89789 -0.00062 0.00000 -0.00140 -0.00103 1.89686 A5 1.92711 0.00063 0.00000 -0.00056 -0.00034 1.92677 A6 1.88888 -0.00059 0.00000 -0.00625 -0.00641 1.88247 A7 2.05551 0.00181 0.00000 0.01218 0.01143 2.06695 A8 1.67379 -0.00143 0.00000 0.01040 0.01002 1.68382 A9 2.01149 0.00021 0.00000 0.00403 0.00473 2.01622 A10 1.79321 -0.00478 0.00000 -0.02692 -0.02663 1.76658 A11 2.10619 0.00130 0.00000 0.00461 0.00359 2.10978 A12 1.68150 -0.00047 0.00000 -0.02459 -0.02433 1.65717 A13 2.12983 -0.00215 0.00000 0.00757 0.00567 2.13550 A14 1.66261 -0.00401 0.00000 -0.06320 -0.06427 1.59834 A15 1.94386 0.00454 0.00000 0.02609 0.02339 1.96725 A16 1.81308 -0.00375 0.00000 -0.01822 -0.01819 1.79489 A17 1.99427 0.00509 0.00000 0.04131 0.03943 2.03370 A18 1.85964 -0.00357 0.00000 -0.03241 -0.03097 1.82867 A19 1.94533 0.00113 0.00000 0.01339 0.01397 1.95930 A20 1.91039 -0.00036 0.00000 -0.00399 -0.00419 1.90620 A21 1.91542 0.00021 0.00000 0.00303 0.00285 1.91827 A22 1.88354 -0.00057 0.00000 -0.00719 -0.00713 1.87641 A23 1.91842 0.00019 0.00000 0.00044 -0.00006 1.91836 A24 1.88964 -0.00066 0.00000 -0.00643 -0.00635 1.88329 A25 2.02090 0.00268 0.00000 0.01125 0.01116 2.03206 A26 2.15073 -0.00179 0.00000 -0.00980 -0.00987 2.14086 A27 2.10999 -0.00093 0.00000 -0.00266 -0.00277 2.10723 A28 2.03378 0.00380 0.00000 0.01063 0.01087 2.04465 A29 2.14016 -0.00228 0.00000 -0.00519 -0.00532 2.13484 A30 2.10150 -0.00173 0.00000 -0.00647 -0.00668 2.09482 A31 1.87468 0.00197 0.00000 0.00790 0.00753 1.88221 A32 1.93606 -0.00119 0.00000 -0.00079 -0.00467 1.93138 A33 1.47898 0.00149 0.00000 0.07636 0.07810 1.55708 A34 2.08486 -0.01235 0.00000 -0.15360 -0.15258 1.93228 A35 1.83006 0.00260 0.00000 0.00846 0.00790 1.83796 A36 2.06783 0.00800 0.00000 0.06184 0.05397 2.12179 A37 1.96096 0.00176 0.00000 0.03801 0.03963 2.00058 A38 1.74717 0.00305 0.00000 0.01031 0.00864 1.75581 A39 1.50289 0.00117 0.00000 -0.00884 -0.00763 1.49526 A40 2.17708 -0.01376 0.00000 -0.11356 -0.11172 2.06536 A41 1.91156 -0.00651 0.00000 -0.02174 -0.02157 1.88999 A42 2.07734 0.00695 0.00000 0.05021 0.04716 2.12450 A43 1.95943 0.00642 0.00000 0.06324 0.06136 2.02079 A44 1.90419 0.00446 0.00000 0.00451 0.00492 1.90912 A45 2.04043 -0.00512 0.00000 -0.00524 -0.00547 2.03497 A46 2.33844 0.00067 0.00000 0.00062 0.00040 2.33883 A47 1.89641 -0.00264 0.00000 0.00082 0.00111 1.89752 A48 2.05790 -0.00640 0.00000 -0.01684 -0.01698 2.04092 A49 2.32881 0.00904 0.00000 0.01604 0.01589 2.34470 D1 -0.79167 0.00655 0.00000 0.06412 0.06410 -0.72757 D2 1.08913 0.00065 0.00000 0.04226 0.04213 1.13126 D3 2.83233 -0.00055 0.00000 0.02061 0.02070 2.85303 D4 1.28897 0.00600 0.00000 0.06594 0.06578 1.35475 D5 -3.11341 0.00010 0.00000 0.04408 0.04381 -3.06960 D6 -1.37022 -0.00110 0.00000 0.02243 0.02238 -1.34784 D7 -2.94772 0.00505 0.00000 0.05715 0.05714 -2.89057 D8 -1.06691 -0.00085 0.00000 0.03529 0.03517 -1.03174 D9 0.67628 -0.00205 0.00000 0.01364 0.01374 0.69003 D10 0.14370 0.00014 0.00000 -0.01639 -0.01687 0.12683 D11 2.22599 -0.00010 0.00000 -0.01955 -0.01975 2.20624 D12 -1.98570 -0.00100 0.00000 -0.02799 -0.02831 -2.01401 D13 -1.91721 0.00059 0.00000 -0.01731 -0.01747 -1.93468 D14 0.16508 0.00035 0.00000 -0.02046 -0.02035 0.14474 D15 2.23658 -0.00054 0.00000 -0.02890 -0.02890 2.20767 D16 2.29604 0.00132 0.00000 -0.00851 -0.00884 2.28720 D17 -1.90485 0.00108 0.00000 -0.01167 -0.01172 -1.91658 D18 0.16664 0.00018 0.00000 -0.02011 -0.02028 0.14636 D19 0.76163 -0.00654 0.00000 -0.04948 -0.04939 0.71224 D20 -2.43966 -0.00735 0.00000 -0.07267 -0.07289 -2.51255 D21 -1.04971 -0.00265 0.00000 -0.05014 -0.04924 -1.09895 D22 2.03218 -0.00345 0.00000 -0.07332 -0.07275 1.95943 D23 -2.88959 0.00065 0.00000 -0.00351 -0.00309 -2.89267 D24 0.19230 -0.00015 0.00000 -0.02670 -0.02659 0.16571 D25 -1.13085 0.00108 0.00000 0.09740 0.09631 -1.03453 D26 -2.94444 -0.00225 0.00000 0.06000 0.05845 -2.88599 D27 1.37096 -0.00345 0.00000 -0.00674 -0.00052 1.37044 D28 0.96776 0.00133 0.00000 0.10683 0.10478 1.07254 D29 -0.84583 -0.00200 0.00000 0.06943 0.06692 -0.77891 D30 -2.81362 -0.00320 0.00000 0.00269 0.00795 -2.80567 D31 3.12263 0.00120 0.00000 0.09565 0.09399 -3.06657 D32 1.30903 -0.00213 0.00000 0.05825 0.05613 1.36516 D33 -0.65875 -0.00333 0.00000 -0.00849 -0.00284 -0.66159 D34 0.54228 -0.00744 0.00000 -0.03319 -0.03353 0.50875 D35 -1.55589 -0.00731 0.00000 -0.03172 -0.03215 -1.58804 D36 2.66995 -0.00629 0.00000 -0.02006 -0.02041 2.64954 D37 -1.37735 0.00065 0.00000 0.03083 0.03086 -1.34649 D38 2.80766 0.00079 0.00000 0.03230 0.03224 2.83991 D39 0.75032 0.00181 0.00000 0.04396 0.04398 0.79430 D40 2.98470 0.00530 0.00000 0.08867 0.08895 3.07365 D41 0.88653 0.00543 0.00000 0.09014 0.09033 0.97686 D42 -1.17081 0.00645 0.00000 0.10180 0.10206 -1.06875 D43 -0.62139 0.00631 0.00000 0.05061 0.05079 -0.57061 D44 2.65334 0.00820 0.00000 0.05978 0.06050 2.71385 D45 1.21866 -0.00234 0.00000 -0.03853 -0.03968 1.17897 D46 -1.78979 -0.00045 0.00000 -0.02936 -0.02997 -1.81976 D47 -3.04565 -0.00645 0.00000 -0.06848 -0.06960 -3.11525 D48 0.22909 -0.00456 0.00000 -0.05930 -0.05989 0.16920 D49 1.14009 0.00016 0.00000 0.08328 0.08307 1.22316 D50 3.04522 -0.00629 0.00000 0.05964 0.05973 3.10495 D51 -1.23921 -0.00080 0.00000 0.10420 0.10389 -1.13532 D52 -1.03891 0.00500 0.00000 0.10346 0.10245 -0.93646 D53 0.86622 -0.00146 0.00000 0.07981 0.07911 0.94533 D54 2.86497 0.00403 0.00000 0.12437 0.12327 2.98825 D55 3.13245 0.00271 0.00000 0.08040 0.08043 -3.07031 D56 -1.24561 -0.00375 0.00000 0.05675 0.05709 -1.18853 D57 0.75314 0.00174 0.00000 0.10131 0.10125 0.85439 D58 -0.05472 0.00193 0.00000 -0.00367 -0.00359 -0.05830 D59 2.95687 0.00002 0.00000 -0.01256 -0.01300 2.94387 D60 -3.13811 0.00275 0.00000 0.01921 0.01971 -3.11841 D61 -0.12653 0.00085 0.00000 0.01032 0.01029 -0.11623 D62 -0.10163 -0.00197 0.00000 -0.00532 -0.00555 -0.10718 D63 3.05456 -0.00258 0.00000 0.00121 0.00128 3.05584 D64 0.12134 0.00080 0.00000 0.00064 0.00076 0.12210 D65 -3.03082 0.00105 0.00000 0.00166 0.00221 -3.02861 D66 0.02284 -0.00224 0.00000 -0.10469 -0.10512 -0.08228 D67 -1.53803 -0.00343 0.00000 -0.09502 -0.09604 -1.63407 D68 2.45817 -0.01281 0.00000 -0.21431 -0.21722 2.24095 D69 1.59350 0.00008 0.00000 -0.01745 -0.01687 1.57663 D70 0.03263 -0.00111 0.00000 -0.00777 -0.00779 0.02484 D71 -2.25435 -0.01048 0.00000 -0.12707 -0.12897 -2.38332 D72 -2.48593 0.01053 0.00000 0.08617 0.09145 -2.39448 D73 2.23638 0.00934 0.00000 0.09584 0.10053 2.33691 D74 -0.05060 -0.00004 0.00000 -0.02346 -0.02065 -0.07125 D75 1.96708 0.00065 0.00000 0.02569 0.02420 1.99128 D76 -1.19261 0.00134 0.00000 0.01753 0.01566 -1.17695 D77 0.04225 0.00151 0.00000 0.00751 0.00774 0.04999 D78 -3.11744 0.00220 0.00000 -0.00064 -0.00081 -3.11824 D79 -2.22625 -0.01195 0.00000 -0.10452 -0.10204 -2.32829 D80 0.89724 -0.01126 0.00000 -0.11268 -0.11058 0.78666 D81 -1.83107 -0.00339 0.00000 -0.00235 -0.00130 -1.83237 D82 1.32338 -0.00353 0.00000 -0.00328 -0.00279 1.32059 D83 -0.09707 0.00032 0.00000 0.00574 0.00560 -0.09147 D84 3.05738 0.00018 0.00000 0.00480 0.00411 3.06149 D85 2.25112 0.00986 0.00000 0.11324 0.11442 2.36554 D86 -0.87762 0.00972 0.00000 0.11230 0.11294 -0.76468 Item Value Threshold Converged? Maximum Force 0.031256 0.000450 NO RMS Force 0.005044 0.000300 NO Maximum Displacement 0.375218 0.001800 NO RMS Displacement 0.065190 0.001200 NO Predicted change in Energy=-2.417270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.318821 0.978681 -0.274483 2 6 0 -3.204506 0.324226 0.467856 3 6 0 -2.446640 2.545913 -0.814202 4 6 0 -3.908229 2.296200 -0.922820 5 6 0 -1.937101 0.321428 -0.107035 6 6 0 -1.530585 1.527438 -0.755850 7 8 0 -0.613025 2.263057 2.129441 8 6 0 -2.966752 1.949435 2.062017 9 6 0 -2.660277 3.195624 1.463250 10 6 0 -1.638295 1.353728 2.441561 11 6 0 -1.193733 3.349983 1.440580 12 8 0 -0.430010 4.185804 0.981225 13 8 0 -1.297115 0.302157 2.961828 14 1 0 -3.742413 1.857285 2.826721 15 1 0 -3.229567 4.098927 1.693471 16 1 0 -4.631671 0.262712 -1.081426 17 1 0 -5.193951 1.134297 0.404044 18 1 0 -4.165450 2.266516 -2.014642 19 1 0 -4.475106 3.142389 -0.458616 20 1 0 -3.504496 -0.461288 1.177152 21 1 0 -2.130288 3.464771 -1.341003 22 1 0 -0.485506 1.659748 -1.064411 23 1 0 -1.243898 -0.522916 -0.007829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490327 0.000000 3 C 2.500515 2.674683 0.000000 4 C 1.524724 2.513541 1.486740 0.000000 5 C 2.476411 1.391698 2.389153 2.906988 0.000000 6 C 2.882205 2.397329 1.371078 2.504409 1.428522 7 O 4.600152 3.638091 3.479539 4.491744 3.244214 8 C 2.868744 2.288926 2.983109 3.148949 2.900927 9 C 3.268841 3.087380 2.377930 2.838957 3.354070 10 C 3.834420 2.721838 3.560158 4.166523 2.765913 11 C 4.281436 3.760931 2.701916 3.750281 3.481359 12 O 5.194737 4.782589 3.159050 4.392493 4.288244 13 O 4.479074 3.139829 4.540293 5.087692 3.134944 14 H 3.274394 2.864238 3.925501 3.778782 3.771596 15 H 3.846460 3.968769 3.051762 3.248905 4.379702 16 H 1.123229 2.107335 3.171557 2.164162 2.865937 17 H 1.118243 2.148995 3.320316 2.182583 3.395443 18 H 2.170299 3.295254 2.115047 1.122105 3.519641 19 H 2.177146 3.227200 2.144038 1.119317 3.810893 20 H 2.200881 1.100058 3.758698 3.489502 2.172213 21 H 3.479624 3.780071 1.105394 2.168296 3.382396 22 H 3.972675 3.394764 2.166551 3.484273 2.194265 23 H 3.432353 2.188129 3.393308 3.985384 1.096945 6 7 8 9 10 6 C 0.000000 7 O 3.115759 0.000000 8 C 3.190773 2.375486 0.000000 9 C 2.997240 2.346217 1.416134 0.000000 10 C 3.203937 1.405516 1.504566 2.322525 0.000000 11 C 2.873925 1.411794 2.343355 1.474819 2.276979 12 O 3.360893 2.246965 3.550284 2.487347 3.407813 13 O 3.921345 2.237404 2.512145 3.532152 1.221836 14 H 4.223245 3.231706 1.093121 2.195728 2.197552 15 H 3.936784 3.225954 2.196637 1.092268 3.260047 16 H 3.364858 5.519109 3.936779 4.354738 4.749954 17 H 3.862663 5.023543 2.893742 3.433728 4.103940 18 H 3.012193 5.458311 4.261053 3.901861 5.203599 19 H 3.371442 4.731484 3.170467 2.643862 4.433716 20 H 3.404093 4.085280 2.623689 3.763982 2.894084 21 H 2.110759 3.973686 3.817913 2.866559 4.359627 22 H 1.097683 3.252835 4.001881 3.671187 3.703298 23 H 2.201290 3.567571 3.655818 4.242374 3.110764 11 12 13 14 15 11 C 0.000000 12 O 1.221833 0.000000 13 O 3.407951 4.444927 0.000000 14 H 3.262714 4.449704 2.901062 0.000000 15 H 2.183916 2.890045 4.445060 2.563635 0.000000 16 H 5.264141 6.107302 5.241062 4.313590 4.937863 17 H 4.688861 5.686824 4.734982 2.915311 3.782917 18 H 4.684396 5.158720 6.070528 4.877010 4.240721 19 H 3.797032 4.418672 5.464978 3.603022 2.664172 20 H 4.464841 5.575510 2.939464 2.855427 4.597579 21 H 2.937263 2.967082 5.404688 4.748987 3.289164 22 H 3.103782 3.250948 4.325779 5.078127 4.591882 23 H 4.135185 4.879824 3.082602 4.465715 5.310248 16 17 18 19 20 16 H 0.000000 17 H 1.811750 0.000000 18 H 2.259089 2.861779 0.000000 19 H 2.950414 2.300729 1.812253 0.000000 20 H 2.626000 2.449050 4.250332 4.074839 0.000000 21 H 4.071544 4.226385 2.455909 2.526006 4.862457 22 H 4.375236 4.960032 3.848778 4.299084 4.317141 23 H 3.639620 4.303361 4.510398 4.906972 2.553093 21 22 23 21 H 0.000000 22 H 2.457624 0.000000 23 H 4.297055 2.540777 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458361 0.486381 -0.549794 2 6 0 -1.396772 1.284587 0.126202 3 6 0 -1.089203 -1.352808 0.447883 4 6 0 -2.226937 -1.017264 -0.448425 5 6 0 -0.925393 0.848872 1.361022 6 6 0 -0.730018 -0.558746 1.506329 7 8 0 2.051554 0.136080 0.286480 8 6 0 0.317879 0.653932 -1.252720 9 6 0 0.491002 -0.751289 -1.224145 10 6 0 1.297803 1.195379 -0.247582 11 6 0 1.515537 -1.070895 -0.212576 12 8 0 1.971152 -2.109025 0.243030 13 8 0 1.568415 2.316746 0.155144 14 1 0 0.279546 1.206782 -2.194953 15 1 0 0.527081 -1.344298 -2.140708 16 1 0 -3.425251 0.737040 -0.036046 17 1 0 -2.548885 0.795433 -1.620664 18 1 0 -3.144990 -1.504572 -0.025542 19 1 0 -2.048612 -1.445005 -1.467301 20 1 0 -1.354917 2.348386 -0.150758 21 1 0 -0.957708 -2.442232 0.581156 22 1 0 -0.190144 -0.951258 2.377752 23 1 0 -0.638303 1.540416 2.162667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2117730 0.8927946 0.6871433 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 469.3526431694 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) = -0.177664669881E-01 A.U. after 15 cycles Convg = 0.6783D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002888110 0.008274425 0.005835657 2 6 0.003805560 -0.012308355 -0.013074853 3 6 -0.000938620 0.010299102 -0.030699035 4 6 0.000500752 -0.004918595 0.012444054 5 6 -0.009386290 0.014797895 0.003459594 6 6 -0.008169017 -0.016394716 0.012246380 7 8 0.002949432 -0.001289577 -0.003958727 8 6 0.032109342 0.034030946 0.009533387 9 6 -0.005507041 -0.025641357 0.027897840 10 6 -0.004001222 -0.006622419 -0.002256292 11 6 0.008440109 -0.000440473 -0.007401478 12 8 0.001086330 -0.001756872 0.004278447 13 8 0.000333786 0.003295040 0.001107017 14 1 -0.013865258 -0.012972695 -0.014545506 15 1 -0.010528591 0.000852051 -0.021705246 16 1 -0.002021006 -0.001783862 -0.000027953 17 1 -0.001530825 0.000607751 0.000312606 18 1 -0.001038086 0.000890364 -0.001448841 19 1 -0.001166644 0.001528524 -0.000686949 20 1 0.001516063 -0.000564037 0.001484713 21 1 0.001148596 0.007697624 0.010494570 22 1 0.001085399 0.000279342 0.000575487 23 1 0.002289123 0.002139893 0.006135129 ------------------------------------------------------------------- Cartesian Forces: Max 0.034030946 RMS 0.010684321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017472337 RMS 0.003823464 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08072 -0.00064 0.00243 0.00521 0.00720 Eigenvalues --- 0.00884 0.00905 0.01148 0.01414 0.01689 Eigenvalues --- 0.02016 0.02261 0.02618 0.02922 0.03235 Eigenvalues --- 0.03446 0.03627 0.03715 0.03776 0.04046 Eigenvalues --- 0.04222 0.04352 0.04572 0.05357 0.05614 Eigenvalues --- 0.05893 0.06757 0.07092 0.07353 0.08130 Eigenvalues --- 0.08312 0.08530 0.09566 0.09991 0.11011 Eigenvalues --- 0.11920 0.12433 0.16293 0.18409 0.18795 Eigenvalues --- 0.21969 0.24375 0.26941 0.29493 0.32545 Eigenvalues --- 0.34003 0.38553 0.39578 0.39666 0.40122 Eigenvalues --- 0.40370 0.40462 0.40538 0.40745 0.41752 Eigenvalues --- 0.43905 0.46087 0.47080 0.53469 0.64518 Eigenvalues --- 0.85831 0.94773 1.15634 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D69 1 0.59987 0.56160 0.19510 -0.16162 -0.14077 A39 D67 A33 R9 R5 1 -0.13655 0.13409 -0.12587 -0.11851 -0.11839 RFO step: Lambda0=2.576244141D-05 Lambda=-3.26853066D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.07013890 RMS(Int)= 0.00327083 Iteration 2 RMS(Cart)= 0.00388349 RMS(Int)= 0.00114873 Iteration 3 RMS(Cart)= 0.00001285 RMS(Int)= 0.00114863 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81631 0.00030 0.00000 0.00665 0.00610 2.82241 R2 2.88131 -0.00152 0.00000 -0.00225 -0.00225 2.87906 R3 2.12259 0.00172 0.00000 0.00249 0.00249 2.12508 R4 2.11317 0.00147 0.00000 0.00287 0.00287 2.11605 R5 2.62993 -0.01302 0.00000 -0.04602 -0.04657 2.58336 R6 4.32544 -0.00249 0.00000 -0.09635 -0.09663 4.22881 R7 2.07881 0.00095 0.00000 0.00236 0.00236 2.08116 R8 2.80953 0.00053 0.00000 0.00183 0.00239 2.81192 R9 2.59096 0.00384 0.00000 0.00395 0.00427 2.59523 R10 4.49364 -0.00668 0.00000 -0.01947 -0.01907 4.47457 R11 2.08889 0.00173 0.00000 -0.00264 -0.00264 2.08625 R12 2.12047 0.00162 0.00000 0.00321 0.00321 2.12368 R13 2.11520 0.00146 0.00000 0.00221 0.00221 2.11742 R14 2.69952 -0.00748 0.00000 -0.00427 -0.00451 2.69501 R15 2.07293 0.00035 0.00000 0.00231 0.00231 2.07524 R16 2.07432 0.00091 0.00000 0.00174 0.00174 2.07606 R17 2.65604 -0.00112 0.00000 0.00519 0.00480 2.66084 R18 2.66790 -0.00237 0.00000 0.00098 0.00045 2.66836 R19 2.67610 -0.01747 0.00000 -0.09202 -0.09120 2.58491 R20 2.84322 -0.00001 0.00000 0.01068 0.01083 2.85405 R21 2.06570 0.00076 0.00000 0.00101 0.00101 2.06671 R22 2.78700 0.01126 0.00000 0.02679 0.02698 2.81398 R23 2.06409 0.00162 0.00000 0.00220 0.00220 2.06628 R24 2.30893 -0.00227 0.00000 -0.00292 -0.00292 2.30602 R25 2.30893 -0.00213 0.00000 -0.00215 -0.00215 2.30678 A1 1.97133 0.00028 0.00000 0.01114 0.01009 1.98143 A2 1.86104 -0.00030 0.00000 -0.00020 0.00010 1.86115 A3 1.92199 0.00042 0.00000 -0.00478 -0.00449 1.91750 A4 1.89686 0.00039 0.00000 0.00172 0.00207 1.89893 A5 1.92677 -0.00026 0.00000 -0.00381 -0.00357 1.92320 A6 1.88247 -0.00058 0.00000 -0.00452 -0.00468 1.87778 A7 2.06695 0.00274 0.00000 0.01808 0.01781 2.08475 A8 1.68382 -0.00159 0.00000 0.00948 0.00869 1.69251 A9 2.01622 -0.00053 0.00000 -0.01050 -0.01036 2.00586 A10 1.76658 -0.00391 0.00000 -0.04108 -0.04077 1.72581 A11 2.10978 -0.00009 0.00000 0.00539 0.00509 2.11486 A12 1.65717 0.00079 0.00000 0.00339 0.00407 1.66124 A13 2.13550 -0.00200 0.00000 -0.00759 -0.00901 2.12649 A14 1.59834 -0.00143 0.00000 -0.02976 -0.03021 1.56813 A15 1.96725 0.00176 0.00000 0.02507 0.02402 1.99127 A16 1.79489 -0.00577 0.00000 -0.04437 -0.04529 1.74960 A17 2.03370 0.00504 0.00000 0.03041 0.02911 2.06281 A18 1.82867 -0.00148 0.00000 -0.01080 -0.00967 1.81901 A19 1.95930 -0.00026 0.00000 0.00327 0.00350 1.96280 A20 1.90620 0.00036 0.00000 -0.00074 -0.00062 1.90558 A21 1.91827 0.00029 0.00000 0.00318 0.00292 1.92119 A22 1.87641 0.00026 0.00000 -0.00093 -0.00105 1.87536 A23 1.91836 0.00008 0.00000 0.00123 0.00119 1.91955 A24 1.88329 -0.00075 0.00000 -0.00653 -0.00650 1.87680 A25 2.03206 0.00322 0.00000 0.00951 0.00899 2.04104 A26 2.14086 -0.00227 0.00000 -0.00362 -0.00334 2.13752 A27 2.10723 -0.00102 0.00000 -0.00683 -0.00668 2.10055 A28 2.04465 0.00132 0.00000 0.01381 0.01428 2.05893 A29 2.13484 -0.00073 0.00000 -0.00711 -0.00739 2.12745 A30 2.09482 -0.00083 0.00000 -0.00711 -0.00735 2.08747 A31 1.88221 -0.00372 0.00000 -0.00858 -0.00876 1.87345 A32 1.93138 0.00041 0.00000 -0.00798 -0.01096 1.92042 A33 1.55708 -0.00049 0.00000 0.08461 0.08598 1.64305 A34 1.93228 -0.00913 0.00000 -0.14815 -0.14657 1.78570 A35 1.83796 0.00363 0.00000 0.01413 0.01357 1.85153 A36 2.12179 0.00392 0.00000 0.06405 0.05873 2.18052 A37 2.00058 0.00080 0.00000 0.00256 0.00312 2.00370 A38 1.75581 0.00391 0.00000 0.03735 0.03674 1.79255 A39 1.49526 0.00067 0.00000 0.01904 0.01830 1.51356 A40 2.06536 -0.01143 0.00000 -0.14021 -0.13894 1.92642 A41 1.88999 -0.00163 0.00000 0.01325 0.01270 1.90269 A42 2.12450 0.00405 0.00000 0.03384 0.03087 2.15536 A43 2.02079 0.00284 0.00000 0.02629 0.02444 2.04523 A44 1.90912 0.00146 0.00000 -0.00783 -0.00744 1.90168 A45 2.03497 -0.00207 0.00000 0.00725 0.00703 2.04199 A46 2.33883 0.00062 0.00000 0.00049 0.00030 2.33914 A47 1.89752 0.00026 0.00000 -0.01114 -0.01071 1.88680 A48 2.04092 -0.00388 0.00000 0.00306 0.00285 2.04377 A49 2.34470 0.00362 0.00000 0.00808 0.00787 2.35256 D1 -0.72757 0.00370 0.00000 0.06391 0.06385 -0.66372 D2 1.13126 -0.00106 0.00000 0.02652 0.02609 1.15736 D3 2.85303 -0.00107 0.00000 0.03309 0.03297 2.88600 D4 1.35475 0.00415 0.00000 0.07236 0.07240 1.42715 D5 -3.06960 -0.00061 0.00000 0.03497 0.03464 -3.03496 D6 -1.34784 -0.00062 0.00000 0.04154 0.04152 -1.30632 D7 -2.89057 0.00352 0.00000 0.06440 0.06460 -2.82597 D8 -1.03174 -0.00125 0.00000 0.02701 0.02685 -1.00489 D9 0.69003 -0.00125 0.00000 0.03359 0.03372 0.72375 D10 0.12683 -0.00032 0.00000 -0.04249 -0.04239 0.08444 D11 2.20624 0.00008 0.00000 -0.04210 -0.04193 2.16431 D12 -2.01401 -0.00045 0.00000 -0.04861 -0.04848 -2.06249 D13 -1.93468 -0.00038 0.00000 -0.05017 -0.05014 -1.98481 D14 0.14474 0.00002 0.00000 -0.04978 -0.04967 0.09506 D15 2.20767 -0.00051 0.00000 -0.05629 -0.05623 2.15145 D16 2.28720 0.00024 0.00000 -0.04350 -0.04362 2.24358 D17 -1.91658 0.00064 0.00000 -0.04310 -0.04315 -1.95973 D18 0.14636 0.00011 0.00000 -0.04962 -0.04971 0.09665 D19 0.71224 -0.00472 0.00000 -0.04198 -0.04203 0.67022 D20 -2.51255 -0.00565 0.00000 -0.05516 -0.05548 -2.56804 D21 -1.09895 -0.00139 0.00000 -0.03442 -0.03302 -1.13198 D22 1.95943 -0.00231 0.00000 -0.04760 -0.04648 1.91295 D23 -2.89267 0.00025 0.00000 -0.01331 -0.01286 -2.90554 D24 0.16571 -0.00068 0.00000 -0.02649 -0.02632 0.13939 D25 -1.03453 -0.00006 0.00000 0.09126 0.08964 -0.94489 D26 -2.88599 -0.00379 0.00000 0.04398 0.04240 -2.84359 D27 1.37044 -0.00291 0.00000 0.03135 0.03571 1.40616 D28 1.07254 0.00136 0.00000 0.10280 0.10070 1.17324 D29 -0.77891 -0.00237 0.00000 0.05552 0.05346 -0.72546 D30 -2.80567 -0.00149 0.00000 0.04289 0.04677 -2.75889 D31 -3.06657 0.00060 0.00000 0.09993 0.09812 -2.96844 D32 1.36516 -0.00314 0.00000 0.05265 0.05088 1.41604 D33 -0.66159 -0.00225 0.00000 0.04002 0.04420 -0.61740 D34 0.50875 -0.00601 0.00000 -0.01189 -0.01179 0.49696 D35 -1.58804 -0.00647 0.00000 -0.01233 -0.01243 -1.60048 D36 2.64954 -0.00576 0.00000 -0.00466 -0.00473 2.64480 D37 -1.34649 0.00232 0.00000 0.06299 0.06343 -1.28306 D38 2.83991 0.00186 0.00000 0.06255 0.06279 2.90269 D39 0.79430 0.00256 0.00000 0.07022 0.07049 0.86479 D40 3.07365 0.00430 0.00000 0.08420 0.08445 -3.12509 D41 0.97686 0.00384 0.00000 0.08376 0.08381 1.06066 D42 -1.06875 0.00455 0.00000 0.09142 0.09151 -0.97724 D43 -0.57061 0.00383 0.00000 0.03285 0.03255 -0.53806 D44 2.71385 0.00590 0.00000 0.03658 0.03677 2.75062 D45 1.17897 -0.00257 0.00000 -0.03687 -0.03698 1.14200 D46 -1.81976 -0.00051 0.00000 -0.03314 -0.03275 -1.85251 D47 -3.11525 -0.00573 0.00000 -0.06437 -0.06522 3.10271 D48 0.16920 -0.00367 0.00000 -0.06064 -0.06100 0.10820 D49 1.22316 0.00026 0.00000 0.07432 0.07474 1.29790 D50 3.10495 -0.00136 0.00000 0.09035 0.09122 -3.08702 D51 -1.13532 0.00011 0.00000 0.10474 0.10482 -1.03051 D52 -0.93646 0.00383 0.00000 0.09916 0.09834 -0.83811 D53 0.94533 0.00221 0.00000 0.11520 0.11482 1.06015 D54 2.98825 0.00368 0.00000 0.12958 0.12842 3.11667 D55 -3.07031 0.00145 0.00000 0.08996 0.08974 -2.98058 D56 -1.18853 -0.00017 0.00000 0.10600 0.10621 -1.08231 D57 0.85439 0.00131 0.00000 0.12039 0.11981 0.97420 D58 -0.05830 0.00168 0.00000 -0.00514 -0.00464 -0.06294 D59 2.94387 -0.00033 0.00000 -0.00883 -0.00882 2.93505 D60 -3.11841 0.00266 0.00000 0.00762 0.00837 -3.11004 D61 -0.11623 0.00064 0.00000 0.00393 0.00419 -0.11205 D62 -0.10718 -0.00034 0.00000 -0.01599 -0.01543 -0.12261 D63 3.05584 -0.00096 0.00000 -0.01243 -0.01138 3.04446 D64 0.12210 -0.00030 0.00000 -0.00289 -0.00278 0.11933 D65 -3.02861 -0.00021 0.00000 -0.00328 -0.00291 -3.03152 D66 -0.08228 -0.00008 0.00000 -0.09079 -0.09182 -0.17410 D67 -1.63407 -0.00178 0.00000 -0.12575 -0.12651 -1.76058 D68 2.24095 -0.00919 0.00000 -0.22655 -0.22899 2.01196 D69 1.57663 0.00096 0.00000 0.00655 0.00624 1.58287 D70 0.02484 -0.00074 0.00000 -0.02841 -0.02844 -0.00360 D71 -2.38332 -0.00815 0.00000 -0.12921 -0.13093 -2.51425 D72 -2.39448 0.00975 0.00000 0.08552 0.08914 -2.30534 D73 2.33691 0.00805 0.00000 0.05056 0.05445 2.39136 D74 -0.07125 0.00065 0.00000 -0.05025 -0.04803 -0.11929 D75 1.99128 0.00135 0.00000 0.04580 0.04584 2.03712 D76 -1.17695 0.00207 0.00000 0.04146 0.04090 -1.13605 D77 0.04999 0.00074 0.00000 0.02841 0.02837 0.07836 D78 -3.11824 0.00146 0.00000 0.02407 0.02343 -3.09481 D79 -2.32829 -0.00892 0.00000 -0.07728 -0.07463 -2.40292 D80 0.78666 -0.00820 0.00000 -0.08162 -0.07956 0.70709 D81 -1.83237 -0.00396 0.00000 -0.02551 -0.02501 -1.85738 D82 1.32059 -0.00401 0.00000 -0.02495 -0.02477 1.29582 D83 -0.09147 0.00040 0.00000 0.01971 0.01980 -0.07167 D84 3.06149 0.00035 0.00000 0.02027 0.02004 3.08154 D85 2.36554 0.00804 0.00000 0.11773 0.11838 2.48392 D86 -0.76468 0.00799 0.00000 0.11829 0.11862 -0.64606 Item Value Threshold Converged? Maximum Force 0.017472 0.000450 NO RMS Force 0.003823 0.000300 NO Maximum Displacement 0.332361 0.001800 NO RMS Displacement 0.071580 0.001200 NO Predicted change in Energy=-1.876787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.336738 1.034861 -0.255777 2 6 0 -3.235308 0.332590 0.468357 3 6 0 -2.423555 2.541916 -0.835438 4 6 0 -3.891320 2.320971 -0.940374 5 6 0 -1.981222 0.309537 -0.075310 6 6 0 -1.539186 1.496448 -0.730830 7 8 0 -0.572534 2.341029 2.152810 8 6 0 -2.903123 1.893413 2.037177 9 6 0 -2.678535 3.108043 1.449546 10 6 0 -1.545699 1.362789 2.433204 11 6 0 -1.215785 3.386842 1.455430 12 8 0 -0.508940 4.280998 1.018446 13 8 0 -1.156937 0.325289 2.944642 14 1 0 -3.704575 1.681407 2.750484 15 1 0 -3.350593 3.963832 1.557035 16 1 0 -4.714890 0.320384 -1.037521 17 1 0 -5.181898 1.244469 0.448238 18 1 0 -4.146380 2.264884 -2.033414 19 1 0 -4.442095 3.196582 -0.509736 20 1 0 -3.565885 -0.447201 1.172286 21 1 0 -2.073434 3.475807 -1.308802 22 1 0 -0.481758 1.600522 -1.010020 23 1 0 -1.297043 -0.539301 0.056399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493554 0.000000 3 C 2.503495 2.690715 0.000000 4 C 1.523531 2.523595 1.488005 0.000000 5 C 2.471258 1.367054 2.399369 2.905628 0.000000 6 C 2.874897 2.381060 1.373337 2.501255 1.426135 7 O 4.655814 3.736520 3.520833 4.536797 3.328045 8 C 2.837252 2.237792 2.983698 3.166251 2.796634 9 C 3.155288 2.995976 2.367839 2.793214 3.262372 10 C 3.889480 2.788676 3.583991 4.219132 2.755298 11 C 4.266192 3.792261 2.724093 3.746257 3.521203 12 O 5.178136 4.829660 3.182302 4.372548 4.374520 13 O 4.566980 3.232904 4.561443 5.152955 3.130464 14 H 3.139308 2.692141 3.903885 3.750513 3.582888 15 H 3.582965 3.792681 2.933457 3.037833 4.230083 16 H 1.124545 2.111156 3.197852 2.165653 2.898086 17 H 1.119763 2.149685 3.307514 2.180067 3.375282 18 H 2.170066 3.289783 2.116605 1.123805 3.513611 19 H 2.179135 3.258136 2.146898 1.120489 3.818330 20 H 2.197745 1.101304 3.777657 3.497429 2.154136 21 H 3.491364 3.793159 1.103997 2.184970 3.399304 22 H 3.968592 3.372727 2.165012 3.485542 2.188314 23 H 3.437322 2.164895 3.399750 3.988105 1.098168 6 7 8 9 10 6 C 0.000000 7 O 3.156441 0.000000 8 C 3.111232 2.376000 0.000000 9 C 2.940985 2.349071 1.367873 0.000000 10 C 3.166863 1.408057 1.510297 2.301481 0.000000 11 C 2.908249 1.412033 2.327202 1.489094 2.271932 12 O 3.446026 2.248179 3.531358 2.503761 3.404755 13 O 3.876445 2.243152 2.516280 3.506322 1.220291 14 H 4.103982 3.256071 1.093654 2.186433 2.205205 15 H 3.821453 3.272011 2.171958 1.093430 3.284926 16 H 3.400335 5.605385 3.900088 4.254796 4.814179 17 H 3.837062 5.035301 2.852836 3.277553 4.144398 18 H 3.014079 5.504784 4.272398 3.872530 5.246712 19 H 3.371381 4.774372 3.248608 2.637568 4.518053 20 H 3.392216 4.206638 2.581813 3.674782 2.991175 21 H 2.130101 3.939947 3.793142 2.847785 4.329660 22 H 1.098605 3.249629 3.903101 3.626005 3.611687 23 H 2.196051 3.635403 3.524353 4.141557 3.054337 11 12 13 14 15 11 C 0.000000 12 O 1.220697 0.000000 13 O 3.405044 4.447220 0.000000 14 H 3.283253 4.468771 2.892613 0.000000 15 H 2.213740 2.909582 4.469516 2.599824 0.000000 16 H 5.278419 6.132168 5.340101 4.149953 4.676296 17 H 4.618902 5.601981 4.824649 2.770151 3.460931 18 H 4.692463 5.158443 6.122078 4.839557 4.051052 19 H 3.782480 4.356720 5.565008 3.669976 2.459998 20 H 4.505888 5.632446 3.088854 2.653472 4.433012 21 H 2.895592 2.917543 5.371919 4.728455 3.175268 22 H 3.131802 3.361601 4.209684 4.953230 4.517214 23 H 4.168751 4.978144 3.018127 4.240972 5.171767 16 17 18 19 20 16 H 0.000000 17 H 1.810942 0.000000 18 H 2.257452 2.876133 0.000000 19 H 2.936918 2.296904 1.810276 0.000000 20 H 2.606270 2.448977 4.238973 4.107809 0.000000 21 H 4.124024 4.210535 2.507688 2.515358 4.875776 22 H 4.422546 4.934026 3.862403 4.299064 4.297379 23 H 3.690175 4.292723 4.511041 4.916165 2.530085 21 22 23 21 H 0.000000 22 H 2.477780 0.000000 23 H 4.311339 2.526021 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456615 0.456850 -0.589151 2 6 0 -1.415183 1.306979 0.061543 3 6 0 -1.108366 -1.322248 0.544216 4 6 0 -2.246657 -1.036214 -0.370464 5 6 0 -0.927786 0.951657 1.288338 6 6 0 -0.728737 -0.440351 1.526150 7 8 0 2.108419 0.077015 0.243186 8 6 0 0.307785 0.640082 -1.201130 9 6 0 0.411338 -0.723511 -1.170041 10 6 0 1.352928 1.161039 -0.243383 11 6 0 1.496097 -1.106299 -0.224433 12 8 0 1.940246 -2.164283 0.192103 13 8 0 1.668490 2.274366 0.143960 14 1 0 0.177651 1.237771 -2.107724 15 1 0 0.265742 -1.359856 -2.047228 16 1 0 -3.442859 0.754062 -0.137941 17 1 0 -2.503442 0.684200 -1.684591 18 1 0 -3.170988 -1.474880 0.094426 19 1 0 -2.086644 -1.550131 -1.353206 20 1 0 -1.390027 2.353493 -0.280577 21 1 0 -0.921689 -2.397851 0.708656 22 1 0 -0.162457 -0.764375 2.410043 23 1 0 -0.611346 1.692876 2.034282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268440 0.8872943 0.6781798 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 469.5104063106 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) = -0.328673601103E-01 A.U. after 15 cycles Convg = 0.3210D-08 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001814740 0.005846173 0.005926156 2 6 -0.020271476 -0.014643516 -0.006473201 3 6 0.001889589 0.000709068 -0.024636703 4 6 0.001945779 -0.003177605 0.009134815 5 6 0.010901700 0.009617008 -0.005373156 6 6 -0.006858832 -0.004110954 0.004684391 7 8 0.000321891 -0.002548133 -0.004204709 8 6 0.018773145 -0.006178475 0.031740443 9 6 0.005325937 0.023307366 0.008271748 10 6 -0.001937670 -0.004650988 -0.000157642 11 6 0.001941366 -0.001106526 -0.005654800 12 8 -0.000170535 -0.001798204 0.003739139 13 8 0.000771111 0.002828080 0.000958115 14 1 -0.010523163 -0.010742847 -0.013259974 15 1 -0.005377014 -0.000425222 -0.018620404 16 1 -0.001318429 -0.000964265 0.000502895 17 1 -0.000945323 0.000472981 0.000062107 18 1 -0.000637321 0.000776948 -0.000703817 19 1 -0.000783546 0.000810691 -0.000733713 20 1 0.000878856 -0.001085696 0.001025647 21 1 0.000645926 0.004787761 0.008144027 22 1 0.000753337 0.000318760 0.000483762 23 1 0.002859931 0.001957593 0.005144874 ------------------------------------------------------------------- Cartesian Forces: Max 0.031740443 RMS 0.008377857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021524239 RMS 0.003235232 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08028 -0.00455 0.00245 0.00514 0.00692 Eigenvalues --- 0.00836 0.00901 0.01222 0.01404 0.01696 Eigenvalues --- 0.01989 0.02243 0.02669 0.02909 0.03181 Eigenvalues --- 0.03410 0.03598 0.03700 0.03777 0.04038 Eigenvalues --- 0.04171 0.04319 0.04562 0.05258 0.05543 Eigenvalues --- 0.05843 0.06711 0.06982 0.07342 0.08119 Eigenvalues --- 0.08312 0.08480 0.09547 0.09955 0.11064 Eigenvalues --- 0.11841 0.12448 0.16223 0.18641 0.19622 Eigenvalues --- 0.22057 0.24385 0.27050 0.29476 0.32502 Eigenvalues --- 0.34389 0.38753 0.39591 0.39660 0.40122 Eigenvalues --- 0.40371 0.40460 0.40536 0.40792 0.41941 Eigenvalues --- 0.43907 0.46054 0.47461 0.53354 0.64513 Eigenvalues --- 0.85819 0.94772 1.15633 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D67 1 0.59824 0.56255 0.19789 -0.16707 0.14124 D69 A33 A39 R9 R5 1 -0.13724 -0.13208 -0.13136 -0.11909 -0.11631 RFO step: Lambda0=1.635715297D-05 Lambda=-2.60142809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.06698489 RMS(Int)= 0.00370194 Iteration 2 RMS(Cart)= 0.00437079 RMS(Int)= 0.00158200 Iteration 3 RMS(Cart)= 0.00002042 RMS(Int)= 0.00158187 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00158187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82241 -0.00026 0.00000 -0.01318 -0.01362 2.80879 R2 2.87906 0.00337 0.00000 -0.00271 -0.00269 2.87637 R3 2.12508 0.00071 0.00000 0.00291 0.00291 2.12799 R4 2.11605 0.00084 0.00000 0.00355 0.00355 2.11960 R5 2.58336 0.01047 0.00000 0.03935 0.03951 2.62287 R6 4.22881 0.00284 0.00000 0.02493 0.02597 4.25478 R7 2.08116 0.00116 0.00000 -0.00029 -0.00029 2.08087 R8 2.81192 0.00194 0.00000 0.00299 0.00345 2.81537 R9 2.59523 -0.00039 0.00000 -0.00471 -0.00479 2.59044 R10 4.47457 -0.00097 0.00000 -0.03064 -0.03176 4.44281 R11 2.08625 0.00076 0.00000 -0.00233 -0.00233 2.08392 R12 2.12368 0.00079 0.00000 0.00408 0.00408 2.12776 R13 2.11742 0.00074 0.00000 0.00188 0.00188 2.11930 R14 2.69501 -0.00211 0.00000 -0.02262 -0.02260 2.67241 R15 2.07524 0.00089 0.00000 0.00225 0.00225 2.07749 R16 2.07606 0.00063 0.00000 0.00346 0.00346 2.07952 R17 2.66084 0.00053 0.00000 -0.00669 -0.00694 2.65391 R18 2.66836 0.00160 0.00000 -0.00638 -0.00619 2.66217 R19 2.58491 0.02152 0.00000 0.09787 0.09798 2.68289 R20 2.85405 -0.00110 0.00000 -0.02349 -0.02392 2.83013 R21 2.06671 0.00115 0.00000 -0.00559 -0.00559 2.06112 R22 2.81398 0.00110 0.00000 0.01820 0.01863 2.83261 R23 2.06628 0.00114 0.00000 -0.00930 -0.00930 2.05698 R24 2.30602 -0.00176 0.00000 -0.00039 -0.00039 2.30563 R25 2.30678 -0.00275 0.00000 -0.00022 -0.00022 2.30656 A1 1.98143 0.00026 0.00000 0.00695 0.00572 1.98714 A2 1.86115 0.00000 0.00000 0.00111 0.00123 1.86238 A3 1.91750 -0.00001 0.00000 -0.00005 0.00056 1.91806 A4 1.89893 -0.00107 0.00000 0.00061 0.00135 1.90028 A5 1.92320 0.00114 0.00000 -0.00181 -0.00185 1.92135 A6 1.87778 -0.00042 0.00000 -0.00752 -0.00770 1.87008 A7 2.08475 -0.00124 0.00000 0.01013 0.00914 2.09390 A8 1.69251 -0.00053 0.00000 0.00493 0.00531 1.69781 A9 2.00586 0.00141 0.00000 0.00591 0.00604 2.01191 A10 1.72581 -0.00250 0.00000 -0.05181 -0.05210 1.67371 A11 2.11486 0.00142 0.00000 0.00392 0.00338 2.11824 A12 1.66124 -0.00066 0.00000 0.00110 0.00133 1.66256 A13 2.12649 -0.00162 0.00000 -0.00390 -0.00413 2.12236 A14 1.56813 -0.00268 0.00000 -0.02906 -0.03061 1.53752 A15 1.99127 0.00272 0.00000 0.02145 0.01952 2.01079 A16 1.74960 0.00027 0.00000 -0.00263 -0.00314 1.74646 A17 2.06281 0.00146 0.00000 0.02160 0.02032 2.08313 A18 1.81901 -0.00325 0.00000 -0.05356 -0.05158 1.76743 A19 1.96280 0.00277 0.00000 0.01629 0.01605 1.97885 A20 1.90558 -0.00117 0.00000 -0.00547 -0.00500 1.90058 A21 1.92119 -0.00010 0.00000 0.00039 -0.00003 1.92116 A22 1.87536 -0.00104 0.00000 -0.00727 -0.00698 1.86838 A23 1.91955 -0.00048 0.00000 0.00315 0.00294 1.92249 A24 1.87680 -0.00014 0.00000 -0.00847 -0.00852 1.86828 A25 2.04104 0.00092 0.00000 0.01413 0.01368 2.05472 A26 2.13752 -0.00025 0.00000 -0.01252 -0.01248 2.12504 A27 2.10055 -0.00069 0.00000 -0.00380 -0.00370 2.09685 A28 2.05893 0.00322 0.00000 0.00940 0.00885 2.06778 A29 2.12745 -0.00183 0.00000 -0.00921 -0.00887 2.11858 A30 2.08747 -0.00144 0.00000 -0.00001 0.00014 2.08761 A31 1.87345 0.00444 0.00000 0.01367 0.01356 1.88701 A32 1.92042 -0.00346 0.00000 -0.05190 -0.05523 1.86520 A33 1.64305 0.00393 0.00000 0.11207 0.11346 1.75651 A34 1.78570 -0.00666 0.00000 -0.13386 -0.13539 1.65031 A35 1.85153 -0.00063 0.00000 0.00386 0.00477 1.85629 A36 2.18052 0.00425 0.00000 0.02760 0.01655 2.19708 A37 2.00370 0.00169 0.00000 0.04987 0.05272 2.05642 A38 1.79255 0.00072 0.00000 0.02249 0.02072 1.81327 A39 1.51356 0.00204 0.00000 0.01827 0.02014 1.53370 A40 1.92642 -0.00803 0.00000 -0.13474 -0.13291 1.79351 A41 1.90269 -0.00414 0.00000 -0.03590 -0.03692 1.86577 A42 2.15536 0.00449 0.00000 0.05448 0.05274 2.20810 A43 2.04523 0.00299 0.00000 0.04419 0.04255 2.08778 A44 1.90168 -0.00017 0.00000 0.00769 0.00689 1.90856 A45 2.04199 -0.00174 0.00000 -0.01479 -0.01448 2.02752 A46 2.33914 0.00195 0.00000 0.00759 0.00792 2.34705 A47 1.88680 0.00048 0.00000 0.01294 0.01352 1.90032 A48 2.04377 -0.00259 0.00000 -0.01651 -0.01682 2.02694 A49 2.35256 0.00211 0.00000 0.00367 0.00336 2.35592 D1 -0.66372 0.00518 0.00000 0.09396 0.09352 -0.57019 D2 1.15736 0.00156 0.00000 0.03860 0.03767 1.19503 D3 2.88600 0.00084 0.00000 0.04342 0.04301 2.92900 D4 1.42715 0.00400 0.00000 0.09959 0.09947 1.52662 D5 -3.03496 0.00039 0.00000 0.04424 0.04361 -2.99135 D6 -1.30632 -0.00033 0.00000 0.04906 0.04895 -1.25737 D7 -2.82597 0.00351 0.00000 0.09131 0.09134 -2.73462 D8 -1.00489 -0.00011 0.00000 0.03595 0.03549 -0.96940 D9 0.72375 -0.00083 0.00000 0.04077 0.04083 0.76457 D10 0.08444 0.00020 0.00000 -0.05596 -0.05643 0.02800 D11 2.16431 -0.00014 0.00000 -0.05846 -0.05846 2.10585 D12 -2.06249 -0.00106 0.00000 -0.07179 -0.07175 -2.13424 D13 -1.98481 0.00076 0.00000 -0.06211 -0.06252 -2.04733 D14 0.09506 0.00043 0.00000 -0.06461 -0.06454 0.03052 D15 2.15145 -0.00050 0.00000 -0.07795 -0.07784 2.07361 D16 2.24358 0.00125 0.00000 -0.05232 -0.05292 2.19066 D17 -1.95973 0.00091 0.00000 -0.05482 -0.05495 -2.01468 D18 0.09665 -0.00001 0.00000 -0.06815 -0.06824 0.02841 D19 0.67022 -0.00497 0.00000 -0.05861 -0.05865 0.61157 D20 -2.56804 -0.00518 0.00000 -0.08470 -0.08492 -2.65296 D21 -1.13198 -0.00243 0.00000 -0.03547 -0.03532 -1.16730 D22 1.91295 -0.00264 0.00000 -0.06156 -0.06159 1.85136 D23 -2.90554 -0.00041 0.00000 -0.00425 -0.00425 -2.90979 D24 0.13939 -0.00062 0.00000 -0.03034 -0.03052 0.10887 D25 -0.94489 0.00094 0.00000 0.09994 0.09599 -0.84890 D26 -2.84359 0.00070 0.00000 0.06025 0.05947 -2.78412 D27 1.40616 -0.00089 0.00000 0.00235 0.00840 1.41456 D28 1.17324 -0.00109 0.00000 0.09939 0.09491 1.26816 D29 -0.72546 -0.00133 0.00000 0.05970 0.05839 -0.66707 D30 -2.75889 -0.00292 0.00000 0.00180 0.00733 -2.75157 D31 -2.96844 -0.00030 0.00000 0.09292 0.08871 -2.87973 D32 1.41604 -0.00054 0.00000 0.05323 0.05219 1.46823 D33 -0.61740 -0.00213 0.00000 -0.00466 0.00112 -0.61627 D34 0.49696 -0.00366 0.00000 0.00347 0.00344 0.50040 D35 -1.60048 -0.00321 0.00000 0.00521 0.00462 -1.59586 D36 2.64480 -0.00219 0.00000 0.01773 0.01712 2.66192 D37 -1.28306 -0.00207 0.00000 0.02552 0.02676 -1.25630 D38 2.90269 -0.00162 0.00000 0.02726 0.02794 2.93064 D39 0.86479 -0.00060 0.00000 0.03978 0.04044 0.90523 D40 -3.12509 0.00242 0.00000 0.09540 0.09625 -3.02884 D41 1.06066 0.00287 0.00000 0.09714 0.09743 1.15809 D42 -0.97724 0.00389 0.00000 0.10966 0.10992 -0.86732 D43 -0.53806 0.00373 0.00000 0.03282 0.03306 -0.50500 D44 2.75062 0.00422 0.00000 0.03140 0.03201 2.78263 D45 1.14200 0.00027 0.00000 -0.00481 -0.00661 1.13539 D46 -1.85251 0.00077 0.00000 -0.00624 -0.00766 -1.86017 D47 3.10271 -0.00287 0.00000 -0.06227 -0.06290 3.03982 D48 0.10820 -0.00238 0.00000 -0.06369 -0.06394 0.04426 D49 1.29790 -0.00041 0.00000 0.08731 0.08760 1.38550 D50 -3.08702 -0.00420 0.00000 0.05486 0.05489 -3.03213 D51 -1.03051 -0.00124 0.00000 0.09179 0.09129 -0.93921 D52 -0.83811 0.00179 0.00000 0.09776 0.09823 -0.73989 D53 1.06015 -0.00200 0.00000 0.06531 0.06551 1.12566 D54 3.11667 0.00095 0.00000 0.10224 0.10191 -3.06461 D55 -2.98058 0.00130 0.00000 0.09537 0.09587 -2.88470 D56 -1.08231 -0.00249 0.00000 0.06291 0.06316 -1.01916 D57 0.97420 0.00047 0.00000 0.09984 0.09956 1.07376 D58 -0.06294 0.00123 0.00000 -0.00020 -0.00058 -0.06352 D59 2.93505 0.00071 0.00000 0.00036 -0.00036 2.93469 D60 -3.11004 0.00142 0.00000 0.02584 0.02579 -3.08425 D61 -0.11205 0.00089 0.00000 0.02640 0.02601 -0.08603 D62 -0.12261 -0.00046 0.00000 0.00876 0.00870 -0.11392 D63 3.04446 -0.00179 0.00000 -0.00787 -0.00732 3.03715 D64 0.11933 0.00030 0.00000 -0.02212 -0.02233 0.09700 D65 -3.03152 0.00072 0.00000 -0.01264 -0.01265 -3.04417 D66 -0.17410 -0.00173 0.00000 -0.11233 -0.11092 -0.28502 D67 -1.76058 -0.00323 0.00000 -0.13165 -0.13047 -1.89105 D68 2.01196 -0.00904 0.00000 -0.24013 -0.24116 1.77080 D69 1.58287 0.00116 0.00000 -0.00349 -0.00278 1.58009 D70 -0.00360 -0.00033 0.00000 -0.02281 -0.02233 -0.02593 D71 -2.51425 -0.00614 0.00000 -0.13128 -0.13302 -2.64727 D72 -2.30534 0.00819 0.00000 0.11884 0.12190 -2.18345 D73 2.39136 0.00669 0.00000 0.09952 0.10235 2.49371 D74 -0.11929 0.00089 0.00000 -0.00895 -0.00834 -0.12763 D75 2.03712 -0.00221 0.00000 -0.00761 -0.00825 2.02887 D76 -1.13605 -0.00064 0.00000 0.01253 0.01142 -1.12464 D77 0.07836 0.00024 0.00000 0.00838 0.00840 0.08675 D78 -3.09481 0.00181 0.00000 0.02852 0.02806 -3.06675 D79 -2.40292 -0.00736 0.00000 -0.09136 -0.08888 -2.49180 D80 0.70709 -0.00579 0.00000 -0.07122 -0.06921 0.63788 D81 -1.85738 -0.00104 0.00000 0.00068 0.00215 -1.85523 D82 1.29582 -0.00153 0.00000 -0.01107 -0.01000 1.28582 D83 -0.07167 0.00034 0.00000 0.03009 0.02943 -0.04224 D84 3.08154 -0.00015 0.00000 0.01834 0.01728 3.09881 D85 2.48392 0.00656 0.00000 0.13752 0.13791 2.62183 D86 -0.64606 0.00607 0.00000 0.12576 0.12575 -0.52031 Item Value Threshold Converged? Maximum Force 0.021524 0.000450 NO RMS Force 0.003235 0.000300 NO Maximum Displacement 0.335982 0.001800 NO RMS Displacement 0.068626 0.001200 NO Predicted change in Energy=-1.735773D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.364417 1.080587 -0.236608 2 6 0 -3.289642 0.312776 0.444977 3 6 0 -2.397235 2.528343 -0.845172 4 6 0 -3.871219 2.335187 -0.943399 5 6 0 -2.008034 0.291852 -0.087453 6 6 0 -1.540104 1.465635 -0.722411 7 8 0 -0.556716 2.417569 2.178474 8 6 0 -2.844653 1.817166 2.059969 9 6 0 -2.699155 3.076605 1.421018 10 6 0 -1.468204 1.388464 2.465585 11 6 0 -1.242384 3.425873 1.472935 12 8 0 -0.560895 4.348531 1.055692 13 8 0 -1.001927 0.384148 2.977979 14 1 0 -3.679513 1.514143 2.693059 15 1 0 -3.441792 3.871334 1.379241 16 1 0 -4.822660 0.389481 -0.998480 17 1 0 -5.170115 1.343833 0.497989 18 1 0 -4.121979 2.259229 -2.038453 19 1 0 -4.406381 3.236808 -0.545391 20 1 0 -3.637480 -0.473684 1.132740 21 1 0 -2.020610 3.482725 -1.249398 22 1 0 -0.474117 1.556393 -0.980076 23 1 0 -1.328204 -0.556884 0.074017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486349 0.000000 3 C 2.517172 2.714703 0.000000 4 C 1.522110 2.521104 1.489828 0.000000 5 C 2.489355 1.387962 2.393221 2.894705 0.000000 6 C 2.891540 2.398491 1.370800 2.497810 1.414177 7 O 4.703055 3.860576 3.541499 4.553989 3.429201 8 C 2.850701 2.251533 3.024203 3.215961 2.763681 9 C 3.083004 2.989997 2.351035 2.741150 3.241601 10 C 3.972995 2.925337 3.622643 4.276908 2.830543 11 C 4.262628 3.865143 2.740960 3.733503 3.583729 12 O 5.178444 4.909822 3.209130 4.359836 4.456191 13 O 4.703715 3.413918 4.600103 5.236086 3.227637 14 H 3.039739 2.578595 3.897681 3.732920 3.466854 15 H 3.354173 3.682300 2.800489 2.817590 4.125475 16 H 1.126083 2.107034 3.237425 2.166574 2.960003 17 H 1.121642 2.145242 3.300911 2.178879 3.383513 18 H 2.166707 3.263263 2.114494 1.125963 3.485073 19 H 2.178623 3.282971 2.151386 1.121485 3.825512 20 H 2.195292 1.101149 3.802961 3.500678 2.174858 21 H 3.505630 3.811814 1.102764 2.198917 3.395871 22 H 3.989182 3.391834 2.158997 3.485423 2.179161 23 H 3.463580 2.177421 3.392103 3.983232 1.099361 6 7 8 9 10 6 C 0.000000 7 O 3.207548 0.000000 8 C 3.093066 2.368371 0.000000 9 C 2.921114 2.366033 1.419723 0.000000 10 C 3.189740 1.404387 1.497638 2.335847 0.000000 11 C 2.958160 1.408759 2.345168 1.498955 2.277584 12 O 3.525846 2.233667 3.554143 2.514640 3.401912 13 O 3.892574 2.229848 2.508370 3.543168 1.220087 14 H 4.030490 3.291327 1.090696 2.240642 2.226527 15 H 3.717626 3.328043 2.244899 1.088508 3.352587 16 H 3.465471 5.692491 3.912148 4.193314 4.924438 17 H 3.831604 5.025971 2.841056 3.155967 4.192561 18 H 3.004636 5.524369 4.315559 3.828900 5.299728 19 H 3.374008 4.786493 3.352951 2.609033 4.595132 20 H 3.406101 4.352472 2.595443 3.683492 3.154335 21 H 2.139451 3.876577 3.795398 2.785046 4.300254 22 H 1.100435 3.274887 3.863847 3.609306 3.590124 23 H 2.183983 3.724420 3.446699 4.110494 3.086029 11 12 13 14 15 11 C 0.000000 12 O 1.220580 0.000000 13 O 3.402216 4.427870 0.000000 14 H 3.329116 4.521117 2.920194 0.000000 15 H 2.246021 2.938022 4.546359 2.709055 0.000000 16 H 5.305275 6.168982 5.514549 4.024812 4.436627 17 H 4.551097 5.530294 4.944202 2.658803 3.186215 18 H 4.688600 5.159481 6.198003 4.810212 3.839554 19 H 3.757694 4.311283 5.669402 3.739448 2.244385 20 H 4.588983 5.720583 3.329704 2.527414 4.356402 21 H 2.831954 2.862487 5.339439 4.708529 3.013391 22 H 3.178435 3.456576 4.161603 4.875271 4.442120 23 H 4.222166 5.061180 3.070015 4.083771 5.077399 16 17 18 19 20 16 H 0.000000 17 H 1.808572 0.000000 18 H 2.251323 2.893109 0.000000 19 H 2.913048 2.292442 1.807147 0.000000 20 H 2.586851 2.460740 4.214263 4.144283 0.000000 21 H 4.181220 4.188986 2.556424 2.499602 4.893059 22 H 4.502427 4.927703 3.862776 4.298308 4.311853 23 H 3.775855 4.307291 4.494241 4.924525 2.541766 21 22 23 21 H 0.000000 22 H 2.484940 0.000000 23 H 4.306889 2.511278 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464887 0.434076 -0.639978 2 6 0 -1.481168 1.336075 0.014183 3 6 0 -1.123038 -1.287156 0.614198 4 6 0 -2.254438 -1.039708 -0.322975 5 6 0 -0.965135 1.011556 1.261113 6 6 0 -0.746091 -0.356008 1.546918 7 8 0 2.143013 0.019682 0.205166 8 6 0 0.326512 0.686489 -1.160438 9 6 0 0.345217 -0.732907 -1.136345 10 6 0 1.425591 1.138330 -0.248964 11 6 0 1.476853 -1.138663 -0.241009 12 8 0 1.919422 -2.202350 0.162126 13 8 0 1.812365 2.224211 0.150888 14 1 0 0.095233 1.308188 -2.026242 15 1 0 0.027182 -1.398533 -1.936749 16 1 0 -3.482990 0.744139 -0.272025 17 1 0 -2.451214 0.595110 -1.749916 18 1 0 -3.183940 -1.443471 0.167733 19 1 0 -2.104743 -1.619818 -1.271022 20 1 0 -1.475096 2.372952 -0.356462 21 1 0 -0.872231 -2.348473 0.777877 22 1 0 -0.162427 -0.639020 2.435849 23 1 0 -0.624677 1.784084 1.965303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2304364 0.8668167 0.6639252 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 468.0023712893 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) = -0.436685715607E-01 A.U. after 15 cycles Convg = 0.4797D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395522 0.004333948 0.003680407 2 6 0.008242724 -0.010258947 -0.010691061 3 6 -0.004105860 0.003585395 -0.014547394 4 6 0.002334171 -0.001152214 0.003052082 5 6 -0.012898032 0.000079378 0.008610994 6 6 -0.001635474 0.000166210 -0.000049081 7 8 0.001700038 -0.000811020 -0.003403693 8 6 0.012657705 0.042477739 -0.002618362 9 6 0.014120638 -0.028370801 0.030535366 10 6 -0.003143715 -0.001850999 -0.001385389 11 6 -0.008786026 -0.002931346 -0.004182735 12 8 -0.001205900 0.000457589 0.001786078 13 8 -0.000287099 -0.000046176 0.001943209 14 1 -0.005741823 -0.006570760 -0.009970347 15 1 -0.002547349 -0.003259428 -0.011086683 16 1 -0.001003302 -0.000219484 0.000441440 17 1 -0.000282430 0.000404165 -0.000030260 18 1 -0.000489968 0.000716136 -0.000125715 19 1 -0.000437765 0.000256789 -0.000938948 20 1 0.001838777 -0.001177887 -0.000218718 21 1 -0.000061014 0.002755760 0.004938898 22 1 0.000346680 -0.000044648 0.000409437 23 1 0.000989500 0.001460600 0.003850477 ------------------------------------------------------------------- Cartesian Forces: Max 0.042477739 RMS 0.008718738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028080568 RMS 0.003250831 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08137 -0.00180 0.00232 0.00486 0.00653 Eigenvalues --- 0.00851 0.00922 0.01191 0.01404 0.01685 Eigenvalues --- 0.01979 0.02209 0.02626 0.02864 0.03153 Eigenvalues --- 0.03316 0.03568 0.03680 0.03754 0.03963 Eigenvalues --- 0.04110 0.04286 0.04539 0.05163 0.05448 Eigenvalues --- 0.05766 0.06663 0.06919 0.07334 0.08113 Eigenvalues --- 0.08331 0.08454 0.09525 0.09924 0.11236 Eigenvalues --- 0.11718 0.12503 0.16097 0.18639 0.20555 Eigenvalues --- 0.22735 0.24442 0.27110 0.29476 0.32469 Eigenvalues --- 0.34876 0.38948 0.39614 0.39660 0.40121 Eigenvalues --- 0.40371 0.40457 0.40535 0.40851 0.42154 Eigenvalues --- 0.43908 0.46021 0.47980 0.53241 0.64527 Eigenvalues --- 0.85897 0.94771 1.15713 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D69 1 0.58116 0.55498 0.19507 -0.16156 -0.13060 D73 A39 R9 D20 R5 1 0.12113 -0.12091 -0.12047 -0.11767 -0.11115 RFO step: Lambda0=1.828255312D-03 Lambda=-1.74716817D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.05467345 RMS(Int)= 0.00198726 Iteration 2 RMS(Cart)= 0.00228217 RMS(Int)= 0.00082167 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00082167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80879 0.00084 0.00000 0.00903 0.00884 2.81763 R2 2.87637 -0.00159 0.00000 -0.00067 -0.00098 2.87539 R3 2.12799 0.00024 0.00000 -0.00076 -0.00076 2.12722 R4 2.11960 0.00028 0.00000 0.00124 0.00124 2.12083 R5 2.62287 -0.01334 0.00000 -0.01874 -0.01890 2.60396 R6 4.25478 0.00336 0.00000 -0.05653 -0.05660 4.19818 R7 2.08087 0.00012 0.00000 0.00094 0.00094 2.08181 R8 2.81537 -0.00249 0.00000 -0.00400 -0.00406 2.81131 R9 2.59044 0.00062 0.00000 0.01316 0.01277 2.60320 R10 4.44281 0.00043 0.00000 -0.15387 -0.15331 4.28951 R11 2.08392 0.00055 0.00000 -0.00002 -0.00002 2.08391 R12 2.12776 0.00018 0.00000 0.00049 0.00049 2.12825 R13 2.11930 0.00008 0.00000 -0.00027 -0.00027 2.11903 R14 2.67241 0.00399 0.00000 -0.00017 -0.00075 2.67166 R15 2.07749 0.00005 0.00000 0.00024 0.00024 2.07773 R16 2.07952 0.00024 0.00000 -0.00069 -0.00069 2.07883 R17 2.65391 -0.00228 0.00000 0.00710 0.00644 2.66035 R18 2.66217 -0.00241 0.00000 -0.00065 -0.00105 2.66112 R19 2.68289 -0.02808 0.00000 -0.06820 -0.06660 2.61629 R20 2.83013 -0.00160 0.00000 0.00761 0.00753 2.83765 R21 2.06112 0.00043 0.00000 0.00175 0.00175 2.06287 R22 2.83261 -0.00829 0.00000 0.00763 0.00808 2.84070 R23 2.05698 -0.00022 0.00000 0.00302 0.00302 2.06001 R24 2.30563 0.00074 0.00000 -0.00077 -0.00077 2.30486 R25 2.30656 -0.00094 0.00000 -0.00022 -0.00022 2.30635 A1 1.98714 0.00024 0.00000 0.00934 0.00822 1.99537 A2 1.86238 -0.00012 0.00000 0.00341 0.00372 1.86610 A3 1.91806 0.00028 0.00000 -0.00645 -0.00612 1.91194 A4 1.90028 0.00066 0.00000 0.00266 0.00282 1.90310 A5 1.92135 -0.00079 0.00000 -0.00643 -0.00599 1.91536 A6 1.87008 -0.00026 0.00000 -0.00278 -0.00293 1.86715 A7 2.09390 0.00243 0.00000 0.01122 0.01112 2.10502 A8 1.69781 -0.00204 0.00000 -0.00211 -0.00230 1.69551 A9 2.01191 -0.00057 0.00000 -0.00574 -0.00571 2.00619 A10 1.67371 -0.00221 0.00000 -0.03851 -0.03837 1.63535 A11 2.11824 -0.00098 0.00000 -0.00172 -0.00167 2.11657 A12 1.66256 0.00184 0.00000 0.03184 0.03201 1.69458 A13 2.12236 -0.00009 0.00000 -0.00591 -0.00570 2.11666 A14 1.53752 0.00102 0.00000 0.03427 0.03428 1.57180 A15 2.01079 -0.00070 0.00000 0.01237 0.01264 2.02343 A16 1.74646 -0.00515 0.00000 -0.03599 -0.03584 1.71062 A17 2.08313 0.00224 0.00000 0.00251 0.00171 2.08484 A18 1.76743 0.00045 0.00000 -0.01900 -0.01947 1.74796 A19 1.97885 -0.00043 0.00000 -0.00748 -0.00841 1.97045 A20 1.90058 0.00104 0.00000 0.00199 0.00218 1.90276 A21 1.92116 -0.00046 0.00000 0.00358 0.00395 1.92512 A22 1.86838 0.00033 0.00000 0.00461 0.00484 1.87321 A23 1.92249 0.00015 0.00000 0.00514 0.00548 1.92796 A24 1.86828 -0.00060 0.00000 -0.00800 -0.00814 1.86014 A25 2.05472 0.00066 0.00000 0.00141 0.00117 2.05589 A26 2.12504 -0.00091 0.00000 -0.00458 -0.00447 2.12057 A27 2.09685 0.00017 0.00000 0.00188 0.00193 2.09878 A28 2.06778 -0.00094 0.00000 0.00144 0.00102 2.06880 A29 2.11858 0.00052 0.00000 -0.00201 -0.00182 2.11676 A30 2.08761 0.00018 0.00000 0.00086 0.00107 2.08868 A31 1.88701 -0.00636 0.00000 -0.00642 -0.00673 1.88028 A32 1.86520 0.00248 0.00000 -0.01894 -0.01912 1.84608 A33 1.75651 -0.00261 0.00000 0.08558 0.08526 1.84177 A34 1.65031 -0.00443 0.00000 -0.10876 -0.10899 1.54133 A35 1.85629 0.00272 0.00000 0.00538 0.00572 1.86201 A36 2.19708 -0.00010 0.00000 0.01714 0.01261 2.20969 A37 2.05642 0.00020 0.00000 0.01497 0.01678 2.07320 A38 1.81327 0.00376 0.00000 0.04659 0.04699 1.86026 A39 1.53370 -0.00096 0.00000 0.06620 0.06409 1.59780 A40 1.79351 -0.00599 0.00000 -0.14480 -0.14549 1.64802 A41 1.86577 0.00362 0.00000 0.01611 0.01453 1.88029 A42 2.20810 -0.00074 0.00000 -0.00706 -0.00973 2.19838 A43 2.08778 -0.00072 0.00000 0.02426 0.02599 2.11377 A44 1.90856 -0.00117 0.00000 -0.00364 -0.00365 1.90491 A45 2.02752 0.00097 0.00000 0.00569 0.00568 2.03320 A46 2.34705 0.00019 0.00000 -0.00199 -0.00199 2.34506 A47 1.90032 0.00129 0.00000 -0.00780 -0.00701 1.89332 A48 2.02694 -0.00009 0.00000 0.01232 0.01192 2.03887 A49 2.35592 -0.00120 0.00000 -0.00452 -0.00492 2.35100 D1 -0.57019 0.00119 0.00000 0.06350 0.06370 -0.50649 D2 1.19503 -0.00207 0.00000 0.01950 0.01954 1.21457 D3 2.92900 -0.00114 0.00000 0.05309 0.05318 2.98218 D4 1.52662 0.00208 0.00000 0.07480 0.07487 1.60149 D5 -2.99135 -0.00118 0.00000 0.03081 0.03072 -2.96063 D6 -1.25737 -0.00025 0.00000 0.06440 0.06435 -1.19302 D7 -2.73462 0.00185 0.00000 0.07012 0.07034 -2.66429 D8 -0.96940 -0.00141 0.00000 0.02612 0.02618 -0.94323 D9 0.76457 -0.00048 0.00000 0.05971 0.05981 0.82439 D10 0.02800 -0.00041 0.00000 -0.07193 -0.07182 -0.04382 D11 2.10585 0.00045 0.00000 -0.06949 -0.06956 2.03629 D12 -2.13424 0.00007 0.00000 -0.07594 -0.07586 -2.21011 D13 -2.04733 -0.00086 0.00000 -0.08401 -0.08383 -2.13116 D14 0.03052 -0.00001 0.00000 -0.08158 -0.08157 -0.05105 D15 2.07361 -0.00039 0.00000 -0.08803 -0.08788 1.98574 D16 2.19066 -0.00048 0.00000 -0.07854 -0.07852 2.11213 D17 -2.01468 0.00037 0.00000 -0.07610 -0.07626 -2.09094 D18 0.02841 -0.00001 0.00000 -0.08256 -0.08257 -0.05416 D19 0.61157 -0.00274 0.00000 -0.03048 -0.03040 0.58116 D20 -2.65296 -0.00347 0.00000 -0.04233 -0.04242 -2.69538 D21 -1.16730 0.00045 0.00000 -0.00701 -0.00645 -1.17374 D22 1.85136 -0.00027 0.00000 -0.01887 -0.01846 1.83290 D23 -2.90979 -0.00012 0.00000 -0.02003 -0.01981 -2.92960 D24 0.10887 -0.00084 0.00000 -0.03188 -0.03182 0.07705 D25 -0.84890 -0.00076 0.00000 0.01596 0.01521 -0.83369 D26 -2.78412 -0.00349 0.00000 -0.01782 -0.01895 -2.80308 D27 1.41456 -0.00202 0.00000 -0.02189 -0.01940 1.39516 D28 1.26816 0.00087 0.00000 0.01890 0.01853 1.28669 D29 -0.66707 -0.00186 0.00000 -0.01488 -0.01563 -0.68269 D30 -2.75157 -0.00040 0.00000 -0.01895 -0.01608 -2.76765 D31 -2.87973 -0.00019 0.00000 0.01618 0.01525 -2.86449 D32 1.46823 -0.00291 0.00000 -0.01760 -0.01891 1.44932 D33 -0.61627 -0.00145 0.00000 -0.02167 -0.01936 -0.63564 D34 0.50040 -0.00199 0.00000 0.04921 0.04917 0.54957 D35 -1.59586 -0.00324 0.00000 0.04814 0.04829 -1.54757 D36 2.66192 -0.00279 0.00000 0.05237 0.05237 2.71429 D37 -1.25630 0.00345 0.00000 0.07081 0.07064 -1.18565 D38 2.93064 0.00219 0.00000 0.06974 0.06976 3.00040 D39 0.90523 0.00264 0.00000 0.07397 0.07385 0.97907 D40 -3.02884 0.00251 0.00000 0.07484 0.07465 -2.95419 D41 1.15809 0.00125 0.00000 0.07377 0.07376 1.23185 D42 -0.86732 0.00171 0.00000 0.07800 0.07785 -0.78947 D43 -0.50500 0.00061 0.00000 -0.01616 -0.01632 -0.52131 D44 2.78263 0.00241 0.00000 -0.01850 -0.01854 2.76408 D45 1.13539 -0.00144 0.00000 0.00083 0.00088 1.13627 D46 -1.86017 0.00036 0.00000 -0.00150 -0.00134 -1.86151 D47 3.03982 -0.00341 0.00000 -0.04483 -0.04493 2.99489 D48 0.04426 -0.00161 0.00000 -0.04716 -0.04715 -0.00290 D49 1.38550 -0.00092 0.00000 0.00732 0.00632 1.39182 D50 -3.03213 0.00271 0.00000 0.04198 0.04360 -2.98854 D51 -0.93921 0.00121 0.00000 0.07017 0.06892 -0.87029 D52 -0.73989 -0.00066 0.00000 0.00943 0.00888 -0.73101 D53 1.12566 0.00297 0.00000 0.04410 0.04616 1.17182 D54 -3.06461 0.00148 0.00000 0.07228 0.07148 -2.99312 D55 -2.88470 -0.00141 0.00000 0.02587 0.02472 -2.85998 D56 -1.01916 0.00222 0.00000 0.06053 0.06200 -0.95716 D57 1.07376 0.00073 0.00000 0.08872 0.08732 1.16109 D58 -0.06352 0.00152 0.00000 0.00327 0.00332 -0.06020 D59 2.93469 -0.00022 0.00000 0.00531 0.00527 2.93996 D60 -3.08425 0.00231 0.00000 0.01540 0.01565 -3.06860 D61 -0.08603 0.00057 0.00000 0.01744 0.01759 -0.06844 D62 -0.11392 0.00129 0.00000 0.02910 0.02970 -0.08421 D63 3.03715 0.00113 0.00000 0.02377 0.02477 3.06192 D64 0.09700 -0.00098 0.00000 -0.03950 -0.03974 0.05726 D65 -3.04417 -0.00127 0.00000 -0.03764 -0.03784 -3.08200 D66 -0.28502 0.00189 0.00000 -0.01726 -0.01725 -0.30227 D67 -1.89105 0.00082 0.00000 -0.10726 -0.10716 -1.99821 D68 1.77080 -0.00343 0.00000 -0.18153 -0.18130 1.58950 D69 1.58009 0.00107 0.00000 0.07309 0.07286 1.65295 D70 -0.02593 -0.00001 0.00000 -0.01691 -0.01705 -0.04298 D71 -2.64727 -0.00426 0.00000 -0.09118 -0.09119 -2.73846 D72 -2.18345 0.00580 0.00000 0.13715 0.13786 -2.04559 D73 2.49371 0.00473 0.00000 0.04715 0.04795 2.54166 D74 -0.12763 0.00048 0.00000 -0.02713 -0.02619 -0.15382 D75 2.02887 0.00217 0.00000 0.00801 0.00946 2.03833 D76 -1.12464 0.00237 0.00000 0.01477 0.01569 -1.10894 D77 0.08675 -0.00038 0.00000 -0.00628 -0.00662 0.08014 D78 -3.06675 -0.00018 0.00000 0.00048 -0.00039 -3.06714 D79 -2.49180 -0.00444 0.00000 -0.06552 -0.06424 -2.55604 D80 0.63788 -0.00424 0.00000 -0.05876 -0.05801 0.57987 D81 -1.85523 -0.00343 0.00000 -0.03467 -0.03599 -1.89122 D82 1.28582 -0.00306 0.00000 -0.03701 -0.03837 1.24745 D83 -0.04224 0.00035 0.00000 0.03476 0.03535 -0.00689 D84 3.09881 0.00072 0.00000 0.03241 0.03296 3.13178 D85 2.62183 0.00412 0.00000 0.09201 0.09270 2.71453 D86 -0.52031 0.00449 0.00000 0.08966 0.09031 -0.42999 Item Value Threshold Converged? Maximum Force 0.028081 0.000450 NO RMS Force 0.003251 0.000300 NO Maximum Displacement 0.295788 0.001800 NO RMS Displacement 0.054720 0.001200 NO Predicted change in Energy=-8.987259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380003 1.113739 -0.215776 2 6 0 -3.304719 0.314162 0.438134 3 6 0 -2.412954 2.542646 -0.831359 4 6 0 -3.882210 2.345872 -0.956922 5 6 0 -2.028991 0.295726 -0.082392 6 6 0 -1.555748 1.471215 -0.709325 7 8 0 -0.523612 2.447811 2.219306 8 6 0 -2.791764 1.784473 2.022585 9 6 0 -2.661006 3.002532 1.377591 10 6 0 -1.420807 1.399716 2.499351 11 6 0 -1.224126 3.429183 1.491825 12 8 0 -0.580860 4.391304 1.104436 13 8 0 -0.955092 0.418483 3.054249 14 1 0 -3.660650 1.434776 2.583286 15 1 0 -3.454934 3.733304 1.222717 16 1 0 -4.898416 0.430901 -0.945249 17 1 0 -5.142843 1.414657 0.550431 18 1 0 -4.112987 2.232803 -2.053430 19 1 0 -4.431344 3.258740 -0.606870 20 1 0 -3.661570 -0.486237 1.105698 21 1 0 -2.023703 3.510504 -1.188856 22 1 0 -0.489395 1.560914 -0.964276 23 1 0 -1.349698 -0.551108 0.091681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491025 0.000000 3 C 2.507987 2.715326 0.000000 4 C 1.521593 2.531308 1.487682 0.000000 5 C 2.492829 1.377959 2.399381 2.898676 0.000000 6 C 2.889256 2.390467 1.377556 2.497750 1.413782 7 O 4.751960 3.931868 3.589591 4.623743 3.492199 8 C 2.825358 2.221580 2.977133 3.222065 2.688702 9 C 3.010201 2.919636 2.269909 2.715234 3.139712 10 C 4.026231 2.996025 3.658452 4.347360 2.872991 11 C 4.270451 3.891335 2.756165 3.772975 3.597850 12 O 5.188341 4.948379 3.243672 4.396806 4.503266 13 O 4.786069 3.517909 4.662121 5.326569 3.317656 14 H 2.907797 2.446250 3.800516 3.662275 3.326498 15 H 3.128439 3.511219 2.592801 2.618847 3.943801 16 H 1.125678 2.113586 3.263427 2.167930 2.999399 17 H 1.122296 2.145320 3.260981 2.174504 3.368760 18 H 2.168081 3.246902 2.116500 1.126221 3.461257 19 H 2.180968 3.321424 2.153389 1.121345 3.850433 20 H 2.195988 1.101646 3.805964 3.510545 2.165257 21 H 3.499074 3.808503 1.102756 2.205495 3.399866 22 H 3.987110 3.383370 2.163687 3.482442 2.179169 23 H 3.471167 2.165833 3.399093 3.988193 1.099486 6 7 8 9 10 6 C 0.000000 7 O 3.255138 0.000000 8 C 3.014830 2.371335 0.000000 9 C 2.814559 2.363187 1.384479 0.000000 10 C 3.212308 1.407795 1.501621 2.316345 0.000000 11 C 2.964570 1.408205 2.333296 1.503232 2.274320 12 O 3.573101 2.241290 3.539303 2.516010 3.406010 13 O 3.953924 2.236398 2.510701 3.521168 1.219680 14 H 3.908098 3.316584 1.091621 2.216044 2.241689 15 H 3.529411 3.352362 2.208512 1.090108 3.348597 16 H 3.508752 5.763787 3.883063 4.124909 4.989753 17 H 3.802294 5.018949 2.798495 3.060238 4.201436 18 H 2.987660 5.584453 4.308193 3.804292 5.354408 19 H 3.387447 4.890322 3.431577 2.671671 4.708281 20 H 3.400061 4.437966 2.598724 3.639583 3.243472 21 H 2.146540 3.872358 3.725917 2.692739 4.292060 22 H 1.100070 3.304989 3.777859 3.504069 3.590297 23 H 2.184916 3.768650 3.356022 4.000182 3.099621 11 12 13 14 15 11 C 0.000000 12 O 1.220466 0.000000 13 O 3.402626 4.441298 0.000000 14 H 3.332507 4.518093 2.928259 0.000000 15 H 2.267469 2.950806 4.537814 2.678936 0.000000 16 H 5.331926 6.207035 5.616577 3.871743 4.205898 17 H 4.505651 5.475312 4.979832 2.515910 2.945696 18 H 4.727122 5.206454 6.273152 4.726584 3.663015 19 H 3.836642 4.363198 5.792683 3.754719 2.127434 20 H 4.628256 5.768985 3.455488 2.423543 4.226218 21 H 2.798569 2.848999 5.357841 4.606224 2.813138 22 H 3.172175 3.506999 4.203637 4.760039 4.277457 23 H 4.221243 5.103355 3.142074 3.936031 4.905859 16 17 18 19 20 16 H 0.000000 17 H 1.806815 0.000000 18 H 2.256505 2.917201 0.000000 19 H 2.886058 2.290463 1.801787 0.000000 20 H 2.564627 2.473032 4.192499 4.189307 0.000000 21 H 4.219866 4.140861 2.597136 2.489744 4.890964 22 H 4.551566 4.895948 3.842930 4.306891 4.305615 23 H 3.825306 4.296817 4.470731 4.949693 2.525311 21 22 23 21 H 0.000000 22 H 2.491072 0.000000 23 H 4.311700 2.513126 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463394 0.459369 -0.660316 2 6 0 -1.486762 1.361386 0.014748 3 6 0 -1.156669 -1.268841 0.602918 4 6 0 -2.304214 -1.012396 -0.308441 5 6 0 -0.965881 1.034355 1.247836 6 6 0 -0.760864 -0.334729 1.534815 7 8 0 2.186646 -0.029950 0.187516 8 6 0 0.320195 0.686745 -1.087607 9 6 0 0.288182 -0.696898 -1.051704 10 6 0 1.487642 1.113002 -0.244852 11 6 0 1.465205 -1.161202 -0.240074 12 8 0 1.894413 -2.250550 0.104365 13 8 0 1.930524 2.190585 0.116106 14 1 0 0.011448 1.323658 -1.918664 15 1 0 -0.174401 -1.345978 -1.795376 16 1 0 -3.491167 0.801168 -0.353710 17 1 0 -2.391638 0.593211 -1.772290 18 1 0 -3.235300 -1.367027 0.216620 19 1 0 -2.209045 -1.627354 -1.241278 20 1 0 -1.487116 2.401500 -0.348275 21 1 0 -0.880613 -2.327013 0.744817 22 1 0 -0.176232 -0.623853 2.420685 23 1 0 -0.599230 1.806264 1.939639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2490974 0.8554085 0.6511326 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 467.9275535898 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) = -0.491754912278E-01 A.U. after 15 cycles Convg = 0.3761D-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 6 -0.000092077 0.001989724 0.004848306 2 6 -0.003694329 -0.009797293 -0.009789900 3 6 0.002671196 -0.000797197 -0.013131974 4 6 0.001734523 -0.002604704 0.001263582 5 6 -0.001798047 0.000881864 0.001634969 6 6 -0.003428217 0.001968058 -0.002570201 7 8 -0.000405207 -0.001210803 -0.002238017 8 6 0.007100114 0.008170324 0.015572389 9 6 0.012054597 0.009464489 0.012740118 10 6 -0.003117021 -0.002871528 -0.001043342 11 6 -0.009046699 -0.002288811 -0.004373083 12 8 -0.001118673 -0.001398305 0.002096227 13 8 0.000029596 0.001151463 0.001146204 14 1 -0.002965438 -0.005181529 -0.005678774 15 1 0.000956486 0.000168690 -0.006305494 16 1 -0.000452052 -0.000147640 0.000279765 17 1 -0.000346196 0.000051131 0.000131201 18 1 -0.000079536 0.000362527 -0.000202060 19 1 -0.000548506 0.000158967 -0.000541478 20 1 0.001331133 -0.001014923 0.000063415 21 1 -0.000521301 0.001558203 0.002834089 22 1 0.000353386 0.000194851 0.000664264 23 1 0.001382266 0.001192444 0.002599796 ------------------------------------------------------------------- Cartesian Forces: Max 0.015572389 RMS 0.004641566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010488608 RMS 0.001613320 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08002 -0.00195 0.00186 0.00510 0.00754 Eigenvalues --- 0.00883 0.01175 0.01305 0.01491 0.01677 Eigenvalues --- 0.02001 0.02211 0.02627 0.02878 0.03154 Eigenvalues --- 0.03335 0.03540 0.03671 0.03734 0.03899 Eigenvalues --- 0.04096 0.04261 0.04538 0.05105 0.05392 Eigenvalues --- 0.05731 0.06582 0.06849 0.07329 0.08108 Eigenvalues --- 0.08318 0.08427 0.09521 0.09932 0.11247 Eigenvalues --- 0.11606 0.12499 0.15968 0.18619 0.20761 Eigenvalues --- 0.23089 0.24588 0.27100 0.29485 0.32424 Eigenvalues --- 0.35126 0.39109 0.39632 0.39686 0.40121 Eigenvalues --- 0.40371 0.40456 0.40535 0.40919 0.42374 Eigenvalues --- 0.43904 0.45988 0.48551 0.53201 0.64538 Eigenvalues --- 0.85894 0.94771 1.15760 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D73 1 0.56752 0.55053 0.19797 -0.17786 0.12572 D20 D69 R9 D71 R5 1 -0.12308 -0.12302 -0.11896 -0.11851 -0.11433 RFO step: Lambda0=1.323108739D-03 Lambda=-6.06514150D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12215402 RMS(Int)= 0.00629702 Iteration 2 RMS(Cart)= 0.00877500 RMS(Int)= 0.00164085 Iteration 3 RMS(Cart)= 0.00004394 RMS(Int)= 0.00164028 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00164028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81763 -0.00034 0.00000 -0.00879 -0.00840 2.80923 R2 2.87539 0.00220 0.00000 -0.00878 -0.00700 2.86839 R3 2.12722 0.00012 0.00000 0.00417 0.00417 2.13140 R4 2.12083 0.00034 0.00000 0.00070 0.00070 2.12153 R5 2.60396 -0.00097 0.00000 -0.00598 -0.00588 2.59809 R6 4.19818 0.00734 0.00000 0.10480 0.10424 4.30242 R7 2.08181 0.00034 0.00000 0.00098 0.00098 2.08279 R8 2.81131 0.00053 0.00000 0.01222 0.01336 2.82468 R9 2.60320 -0.00221 0.00000 -0.00784 -0.00869 2.59451 R10 4.28951 0.00648 0.00000 -0.06038 -0.06055 4.22895 R11 2.08391 0.00026 0.00000 -0.00176 -0.00176 2.08215 R12 2.12825 0.00018 0.00000 0.00002 0.00002 2.12827 R13 2.11903 0.00023 0.00000 0.00470 0.00470 2.12373 R14 2.67166 0.00264 0.00000 -0.00191 -0.00268 2.66898 R15 2.07773 0.00035 0.00000 0.00125 0.00125 2.07897 R16 2.07883 0.00020 0.00000 0.00168 0.00168 2.08051 R17 2.66035 -0.00078 0.00000 -0.00436 -0.00477 2.65558 R18 2.66112 0.00054 0.00000 -0.00059 0.00000 2.66112 R19 2.61629 0.00485 0.00000 0.01694 0.01592 2.63221 R20 2.83765 -0.00376 0.00000 -0.01811 -0.01893 2.81872 R21 2.06287 0.00110 0.00000 -0.00667 -0.00667 2.05620 R22 2.84070 -0.01049 0.00000 0.02315 0.02391 2.86461 R23 2.06001 0.00031 0.00000 0.00153 0.00153 2.06154 R24 2.30486 -0.00039 0.00000 0.00125 0.00125 2.30611 R25 2.30635 -0.00236 0.00000 0.00019 0.00019 2.30653 A1 1.99537 -0.00001 0.00000 0.00178 -0.00229 1.99307 A2 1.86610 -0.00018 0.00000 -0.00786 -0.00629 1.85981 A3 1.91194 0.00019 0.00000 0.01186 0.01260 1.92454 A4 1.90310 -0.00043 0.00000 -0.01204 -0.01110 1.89201 A5 1.91536 0.00057 0.00000 0.00865 0.00994 1.92530 A6 1.86715 -0.00018 0.00000 -0.00345 -0.00397 1.86318 A7 2.10502 -0.00037 0.00000 -0.01496 -0.01529 2.08973 A8 1.69551 -0.00042 0.00000 -0.01220 -0.01504 1.68047 A9 2.00619 0.00061 0.00000 0.00823 0.00975 2.01594 A10 1.63535 -0.00068 0.00000 0.00886 0.00868 1.64402 A11 2.11657 0.00023 0.00000 0.00706 0.00619 2.12276 A12 1.69458 -0.00025 0.00000 0.00168 0.00363 1.69821 A13 2.11666 -0.00145 0.00000 -0.00825 -0.00965 2.10702 A14 1.57180 -0.00016 0.00000 -0.00895 -0.01098 1.56082 A15 2.02343 0.00112 0.00000 0.00223 0.00366 2.02709 A16 1.71062 -0.00030 0.00000 -0.01998 -0.02016 1.69046 A17 2.08484 0.00088 0.00000 0.01281 0.01268 2.09752 A18 1.74796 -0.00118 0.00000 0.00980 0.01151 1.75947 A19 1.97045 0.00118 0.00000 0.02417 0.02107 1.99152 A20 1.90276 -0.00025 0.00000 0.00055 0.00178 1.90454 A21 1.92512 -0.00033 0.00000 -0.01218 -0.01181 1.91330 A22 1.87321 -0.00033 0.00000 0.00835 0.00855 1.88177 A23 1.92796 -0.00023 0.00000 -0.01928 -0.01773 1.91023 A24 1.86014 -0.00011 0.00000 -0.00219 -0.00261 1.85752 A25 2.05589 0.00069 0.00000 0.01702 0.01671 2.07260 A26 2.12057 -0.00010 0.00000 -0.00341 -0.00318 2.11738 A27 2.09878 -0.00060 0.00000 -0.01360 -0.01367 2.08511 A28 2.06880 0.00117 0.00000 0.01083 0.00945 2.07825 A29 2.11676 -0.00065 0.00000 -0.00504 -0.00452 2.11224 A30 2.08868 -0.00061 0.00000 -0.00897 -0.00854 2.08015 A31 1.88028 0.00093 0.00000 0.00608 0.00533 1.88561 A32 1.84608 -0.00040 0.00000 -0.01963 -0.02504 1.82104 A33 1.84177 -0.00011 0.00000 -0.01427 -0.01281 1.82896 A34 1.54133 -0.00210 0.00000 -0.04522 -0.04286 1.49846 A35 1.86201 0.00021 0.00000 0.01672 0.01893 1.88094 A36 2.20969 0.00121 0.00000 -0.02566 -0.03016 2.17953 A37 2.07320 0.00012 0.00000 0.05427 0.05328 2.12649 A38 1.86026 -0.00031 0.00000 0.06454 0.05948 1.91974 A39 1.59780 0.00064 0.00000 0.08928 0.09236 1.69016 A40 1.64802 -0.00242 0.00000 -0.11860 -0.11776 1.53026 A41 1.88029 0.00004 0.00000 -0.02091 -0.02314 1.85716 A42 2.19838 0.00125 0.00000 -0.02462 -0.02425 2.17412 A43 2.11377 -0.00026 0.00000 0.04221 0.04419 2.15797 A44 1.90491 -0.00195 0.00000 0.00071 -0.00100 1.90391 A45 2.03320 0.00038 0.00000 0.00154 0.00240 2.03560 A46 2.34506 0.00157 0.00000 -0.00224 -0.00139 2.34367 A47 1.89332 0.00077 0.00000 0.00276 0.00338 1.89670 A48 2.03887 -0.00095 0.00000 -0.00386 -0.00419 2.03468 A49 2.35100 0.00019 0.00000 0.00109 0.00078 2.35178 D1 -0.50649 0.00196 0.00000 -0.07338 -0.07259 -0.57908 D2 1.21457 0.00083 0.00000 -0.07368 -0.07465 1.13991 D3 2.98218 0.00047 0.00000 -0.07606 -0.07606 2.90612 D4 1.60149 0.00128 0.00000 -0.09303 -0.09230 1.50919 D5 -2.96063 0.00015 0.00000 -0.09332 -0.09437 -3.05500 D6 -1.19302 -0.00021 0.00000 -0.09571 -0.09577 -1.28879 D7 -2.66429 0.00107 0.00000 -0.09531 -0.09403 -2.75832 D8 -0.94323 -0.00007 0.00000 -0.09560 -0.09610 -1.03933 D9 0.82439 -0.00042 0.00000 -0.09799 -0.09750 0.72688 D10 -0.04382 -0.00052 0.00000 0.14081 0.14158 0.09776 D11 2.03629 -0.00036 0.00000 0.16691 0.16736 2.20366 D12 -2.21011 -0.00083 0.00000 0.15761 0.15854 -2.05156 D13 -2.13116 0.00003 0.00000 0.15831 0.15885 -1.97231 D14 -0.05105 0.00019 0.00000 0.18440 0.18463 0.13358 D15 1.98574 -0.00028 0.00000 0.17511 0.17581 2.16155 D16 2.11213 0.00017 0.00000 0.16449 0.16446 2.27660 D17 -2.09094 0.00033 0.00000 0.19059 0.19025 -1.90070 D18 -0.05416 -0.00014 0.00000 0.18129 0.18143 0.12727 D19 0.58116 -0.00207 0.00000 -0.03325 -0.03293 0.54824 D20 -2.69538 -0.00222 0.00000 -0.03410 -0.03511 -2.73049 D21 -1.17374 -0.00110 0.00000 -0.02172 -0.01791 -1.19165 D22 1.83290 -0.00125 0.00000 -0.02257 -0.02010 1.81281 D23 -2.92960 -0.00042 0.00000 -0.03056 -0.02891 -2.95850 D24 0.07705 -0.00057 0.00000 -0.03141 -0.03109 0.04596 D25 -0.83369 -0.00072 0.00000 -0.14542 -0.14211 -0.97580 D26 -2.80308 -0.00074 0.00000 -0.14986 -0.14774 -2.95081 D27 1.39516 -0.00022 0.00000 -0.19116 -0.18971 1.20544 D28 1.28669 -0.00128 0.00000 -0.16088 -0.15840 1.12829 D29 -0.68269 -0.00130 0.00000 -0.16533 -0.16403 -0.84672 D30 -2.76765 -0.00078 0.00000 -0.20662 -0.20601 -2.97365 D31 -2.86449 -0.00122 0.00000 -0.15176 -0.14981 -3.01430 D32 1.44932 -0.00124 0.00000 -0.15621 -0.15544 1.29388 D33 -0.63564 -0.00072 0.00000 -0.19750 -0.19742 -0.83305 D34 0.54957 -0.00092 0.00000 -0.12504 -0.12456 0.42501 D35 -1.54757 -0.00109 0.00000 -0.14596 -0.14596 -1.69353 D36 2.71429 -0.00065 0.00000 -0.13792 -0.13829 2.57600 D37 -1.18565 -0.00032 0.00000 -0.09522 -0.09347 -1.27912 D38 3.00040 -0.00050 0.00000 -0.11615 -0.11488 2.88552 D39 0.97907 -0.00006 0.00000 -0.10810 -0.10721 0.87187 D40 -2.95419 0.00096 0.00000 -0.10194 -0.10122 -3.05541 D41 1.23185 0.00078 0.00000 -0.12287 -0.12262 1.10923 D42 -0.78947 0.00122 0.00000 -0.11482 -0.11495 -0.90442 D43 -0.52131 0.00070 0.00000 0.01987 0.01970 -0.50162 D44 2.76408 0.00149 0.00000 0.04598 0.04685 2.81094 D45 1.13627 0.00005 0.00000 -0.00478 -0.00729 1.12898 D46 -1.86151 0.00084 0.00000 0.02133 0.01986 -1.84165 D47 2.99489 -0.00127 0.00000 -0.00168 -0.00251 2.99238 D48 -0.00290 -0.00048 0.00000 0.02443 0.02465 0.02175 D49 1.39182 -0.00152 0.00000 -0.14219 -0.14686 1.24497 D50 -2.98854 -0.00131 0.00000 -0.12675 -0.12519 -3.11372 D51 -0.87029 -0.00170 0.00000 -0.08406 -0.08599 -0.95628 D52 -0.73101 0.00000 0.00000 -0.13059 -0.13396 -0.86497 D53 1.17182 0.00021 0.00000 -0.11515 -0.11229 1.05953 D54 -2.99312 -0.00018 0.00000 -0.07246 -0.07310 -3.06622 D55 -2.85998 -0.00051 0.00000 -0.14083 -0.14436 -3.00434 D56 -0.95716 -0.00031 0.00000 -0.12539 -0.12269 -1.07985 D57 1.16109 -0.00069 0.00000 -0.08270 -0.08349 1.07759 D58 -0.06020 0.00103 0.00000 0.06452 0.06462 0.00442 D59 2.93996 0.00025 0.00000 0.03914 0.03827 2.97823 D60 -3.06860 0.00115 0.00000 0.06458 0.06597 -3.00263 D61 -0.06844 0.00036 0.00000 0.03920 0.03962 -0.02882 D62 -0.08421 0.00006 0.00000 0.05746 0.05617 -0.02805 D63 3.06192 -0.00024 0.00000 0.05533 0.05290 3.11482 D64 0.05726 0.00005 0.00000 -0.04108 -0.03964 0.01761 D65 -3.08200 0.00011 0.00000 -0.03590 -0.03437 -3.11638 D66 -0.30227 0.00082 0.00000 0.15827 0.16032 -0.14195 D67 -1.99821 0.00022 0.00000 0.04363 0.04389 -1.95432 D68 1.58950 -0.00202 0.00000 0.03972 0.03898 1.62849 D69 1.65295 0.00062 0.00000 0.14072 0.14269 1.79564 D70 -0.04298 0.00001 0.00000 0.02608 0.02626 -0.01673 D71 -2.73846 -0.00223 0.00000 0.02216 0.02135 -2.71711 D72 -2.04559 0.00340 0.00000 0.24412 0.24550 -1.80009 D73 2.54166 0.00279 0.00000 0.12948 0.12907 2.67072 D74 -0.15382 0.00055 0.00000 0.12556 0.12416 -0.02966 D75 2.03833 -0.00055 0.00000 -0.07357 -0.07773 1.96060 D76 -1.10894 -0.00018 0.00000 -0.07088 -0.07363 -1.18258 D77 0.08014 -0.00014 0.00000 -0.05229 -0.05173 0.02841 D78 -3.06714 0.00023 0.00000 -0.04960 -0.04763 -3.11477 D79 -2.55604 -0.00307 0.00000 -0.11712 -0.11969 -2.67573 D80 0.57987 -0.00270 0.00000 -0.11443 -0.11560 0.46427 D81 -1.89122 0.00006 0.00000 -0.08842 -0.08477 -1.97599 D82 1.24745 -0.00002 0.00000 -0.09493 -0.09141 1.15604 D83 -0.00689 -0.00005 0.00000 0.00791 0.00699 0.00010 D84 3.13178 -0.00013 0.00000 0.00140 0.00035 3.13212 D85 2.71453 0.00252 0.00000 -0.00779 -0.00891 2.70562 D86 -0.42999 0.00244 0.00000 -0.01430 -0.01556 -0.44555 Item Value Threshold Converged? Maximum Force 0.010489 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.503268 0.001800 NO RMS Displacement 0.122738 0.001200 NO Predicted change in Energy=-4.671297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.364640 1.038481 -0.222696 2 6 0 -3.250913 0.295976 0.424008 3 6 0 -2.468565 2.575710 -0.881028 4 6 0 -3.944423 2.338804 -0.883424 5 6 0 -1.989258 0.349740 -0.119630 6 6 0 -1.589570 1.524617 -0.793928 7 8 0 -0.519806 2.350757 2.311593 8 6 0 -2.809143 1.853729 2.024569 9 6 0 -2.566704 3.024090 1.309261 10 6 0 -1.519745 1.417743 2.634695 11 6 0 -1.096201 3.342266 1.494451 12 8 0 -0.351198 4.223857 1.097530 13 8 0 -1.180017 0.467270 3.320567 14 1 0 -3.769947 1.572968 2.451153 15 1 0 -3.322916 3.775121 1.076459 16 1 0 -4.787890 0.356816 -1.015362 17 1 0 -5.188420 1.225521 0.516752 18 1 0 -4.291443 2.337184 -1.954857 19 1 0 -4.462645 3.201247 -0.382793 20 1 0 -3.554059 -0.518828 1.101479 21 1 0 -2.132245 3.547737 -1.276089 22 1 0 -0.536870 1.638815 -1.095412 23 1 0 -1.250816 -0.443507 0.069534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486583 0.000000 3 C 2.528156 2.740871 0.000000 4 C 1.517887 2.522594 1.494754 0.000000 5 C 2.475364 1.374848 2.400917 2.891786 0.000000 6 C 2.874656 2.398539 1.372958 2.493240 1.412361 7 O 4.788260 3.904363 3.747145 4.683618 3.474795 8 C 2.852087 2.276742 3.013261 3.159206 2.744410 9 C 3.085791 2.948631 2.237865 2.678730 3.086636 10 C 4.049932 3.023648 3.821185 4.370878 2.991217 11 C 4.351863 3.881819 2.848489 3.843643 3.515397 12 O 5.291250 4.928512 3.333815 4.515404 4.378755 13 O 4.798209 3.564829 4.874348 5.368250 3.536048 14 H 2.790843 2.451412 3.715174 3.425835 3.357985 15 H 3.203465 3.540527 2.449542 2.508070 3.865554 16 H 1.127887 2.106605 3.212601 2.158036 2.938491 17 H 1.122667 2.150950 3.342815 2.178857 3.377368 18 H 2.166188 3.302762 2.129059 1.126231 3.552190 19 H 2.170896 3.249588 2.148462 1.123829 3.783912 20 H 2.199022 1.102166 3.832075 3.501183 2.166592 21 H 3.519885 3.836105 1.101826 2.213526 3.403678 22 H 3.971631 3.387902 2.157585 3.485160 2.173314 23 H 3.460865 2.161684 3.391481 3.988095 1.100145 6 7 8 9 10 6 C 0.000000 7 O 3.386911 0.000000 8 C 3.088624 2.360187 0.000000 9 C 2.761632 2.376518 1.392906 0.000000 10 C 3.430999 1.405271 1.491605 2.330933 0.000000 11 C 2.963771 1.408206 2.330438 1.515886 2.276694 12 O 3.520948 2.238500 3.538135 2.528386 3.406266 13 O 4.267878 2.236387 2.501186 3.536323 1.220342 14 H 3.909851 3.344824 1.088092 2.203966 2.263005 15 H 3.401118 3.378135 2.203321 1.090918 3.352127 16 H 3.412044 5.767233 3.923948 4.177546 5.012909 17 H 3.841752 5.126750 2.886020 3.276631 4.240496 18 H 3.050925 5.694562 4.273965 3.755134 5.439823 19 H 3.351817 4.850673 3.216406 2.547356 4.576765 20 H 3.409905 4.348055 2.652550 3.683791 3.199921 21 H 2.149416 4.111470 3.771233 2.673386 4.495137 22 H 1.100959 3.480638 3.865708 3.438265 3.863757 23 H 2.175737 3.656380 3.395268 3.910590 3.180665 11 12 13 14 15 11 C 0.000000 12 O 1.220564 0.000000 13 O 3.406953 4.443059 0.000000 14 H 3.345836 4.532919 2.947233 0.000000 15 H 2.306587 3.005481 4.535407 2.634217 0.000000 16 H 5.370349 6.253203 5.641739 3.812081 4.266928 17 H 4.709858 5.720667 4.950112 2.423776 3.208401 18 H 4.808065 5.329365 6.403722 4.502101 3.492074 19 H 3.857055 4.487882 5.653773 3.341014 1.938486 20 H 4.593859 5.722883 3.395999 2.498767 4.300239 21 H 2.965045 3.043572 5.614735 4.524833 2.646485 22 H 3.149918 3.394983 4.613786 4.799504 4.128302 23 H 4.048008 4.863164 3.376943 4.010524 4.806695 16 17 18 19 20 16 H 0.000000 17 H 1.806225 0.000000 18 H 2.247436 2.854683 0.000000 19 H 2.932016 2.288979 1.802026 0.000000 20 H 2.601944 2.460853 4.247557 4.107013 0.000000 21 H 4.159616 4.236410 2.566769 2.519682 4.920502 22 H 4.440844 4.940323 3.914484 4.284941 4.311053 23 H 3.785289 4.300045 4.590841 4.879003 2.524978 21 22 23 21 H 0.000000 22 H 2.494363 0.000000 23 H 4.303213 2.490558 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456220 0.693569 -0.568381 2 6 0 -1.415549 1.395877 0.227669 3 6 0 -1.306103 -1.337142 0.403740 4 6 0 -2.352187 -0.820276 -0.530523 5 6 0 -0.939821 0.823813 1.383797 6 6 0 -0.886998 -0.584740 1.472972 7 8 0 2.209260 -0.054767 0.206687 8 6 0 0.357691 0.724133 -1.032463 9 6 0 0.274860 -0.666308 -1.031034 10 6 0 1.558570 1.109446 -0.236029 11 6 0 1.464517 -1.165304 -0.235026 12 8 0 1.880319 -2.265887 0.089941 13 8 0 2.060621 2.173512 0.087921 14 1 0 -0.048904 1.370863 -1.807295 15 1 0 -0.231230 -1.257013 -1.795915 16 1 0 -3.451894 0.993117 -0.131311 17 1 0 -2.445919 1.058472 -1.630040 18 1 0 -3.342735 -1.250265 -0.210648 19 1 0 -2.155447 -1.211089 -1.565680 20 1 0 -1.321377 2.477288 0.036742 21 1 0 -1.143580 -2.426886 0.395636 22 1 0 -0.367209 -1.049600 2.324930 23 1 0 -0.485869 1.433837 2.178856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510059 0.8308816 0.6357803 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 466.1490379861 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) = -0.510257576032E-01 A.U. after 15 cycles Convg = 0.5523D-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 6 -0.001604126 0.000463009 0.002497217 2 6 0.000170531 -0.010559192 -0.010047763 3 6 -0.005370712 -0.006149168 -0.015224871 4 6 0.002352544 0.004213161 -0.000907072 5 6 -0.002819563 -0.005189084 0.004971574 6 6 0.001861806 0.004881845 -0.001179465 7 8 0.000124277 0.002334008 -0.001853873 8 6 0.003400797 0.018899656 0.002791613 9 6 0.018828804 -0.000703668 0.027239316 10 6 -0.004516923 -0.005327414 -0.002546931 11 6 -0.013884699 -0.000990174 -0.006872203 12 8 -0.003046574 -0.002245601 0.002225199 13 8 0.000353739 0.001690693 0.000343949 14 1 -0.001871521 -0.006955304 -0.001872208 15 1 0.005302966 0.003349761 -0.002732004 16 1 -0.000792830 -0.000505016 0.001028425 17 1 0.000543451 0.000593056 -0.000196836 18 1 0.000748141 -0.000012797 0.000238290 19 1 -0.002288833 -0.000136181 -0.002992800 20 1 0.001848623 0.000483285 0.000478460 21 1 -0.000585547 0.001180606 0.002705918 22 1 0.000337499 0.000019827 -0.000004277 23 1 0.000908148 0.000664692 0.001910343 ------------------------------------------------------------------- Cartesian Forces: Max 0.027239316 RMS 0.006104244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017379676 RMS 0.002401199 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07776 -0.00285 0.00171 0.00587 0.00752 Eigenvalues --- 0.00875 0.01172 0.01310 0.01596 0.01700 Eigenvalues --- 0.02012 0.02271 0.02634 0.02849 0.03153 Eigenvalues --- 0.03300 0.03522 0.03688 0.03720 0.03881 Eigenvalues --- 0.04096 0.04285 0.04544 0.05094 0.05356 Eigenvalues --- 0.05738 0.06569 0.06843 0.07329 0.08100 Eigenvalues --- 0.08318 0.08424 0.09473 0.09921 0.11238 Eigenvalues --- 0.11543 0.12536 0.15980 0.18606 0.20682 Eigenvalues --- 0.23077 0.24562 0.27083 0.29493 0.32510 Eigenvalues --- 0.35132 0.39136 0.39638 0.39691 0.40122 Eigenvalues --- 0.40370 0.40454 0.40533 0.40925 0.42390 Eigenvalues --- 0.43909 0.46029 0.48561 0.53188 0.64509 Eigenvalues --- 0.85934 0.94772 1.15908 Eigenvectors required to have negative eigenvalues: R6 R10 R14 R19 D73 1 0.57213 0.56133 0.19855 -0.18019 0.14060 D20 R5 R9 D71 D79 1 -0.12857 -0.12043 -0.11684 -0.11220 -0.10931 RFO step: Lambda0=2.952836317D-03 Lambda=-6.55533995D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.07894413 RMS(Int)= 0.00321841 Iteration 2 RMS(Cart)= 0.00398623 RMS(Int)= 0.00093313 Iteration 3 RMS(Cart)= 0.00000827 RMS(Int)= 0.00093310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80923 0.00275 0.00000 0.01792 0.01681 2.82605 R2 2.86839 0.00408 0.00000 0.02103 0.01888 2.88728 R3 2.13140 -0.00012 0.00000 -0.00139 -0.00139 2.13000 R4 2.12153 -0.00043 0.00000 -0.00332 -0.00332 2.11821 R5 2.59809 -0.00350 0.00000 0.02642 0.02733 2.62541 R6 4.30242 0.00743 0.00000 -0.19599 -0.19579 4.10663 R7 2.08279 -0.00057 0.00000 -0.00289 -0.00289 2.07991 R8 2.82468 -0.00061 0.00000 -0.00846 -0.00909 2.81558 R9 2.59451 0.00076 0.00000 0.02132 0.02173 2.61624 R10 4.22895 0.01313 0.00000 0.04632 0.04659 4.27554 R11 2.08215 -0.00011 0.00000 -0.00231 -0.00231 2.07984 R12 2.12827 -0.00046 0.00000 -0.00151 -0.00151 2.12676 R13 2.12373 -0.00038 0.00000 -0.00153 -0.00153 2.12220 R14 2.66898 0.00449 0.00000 -0.03475 -0.03339 2.63558 R15 2.07897 0.00046 0.00000 -0.00009 -0.00009 2.07888 R16 2.08051 0.00033 0.00000 0.00070 0.00070 2.08121 R17 2.65558 0.00075 0.00000 0.00814 0.00810 2.66368 R18 2.66112 -0.00164 0.00000 -0.00481 -0.00435 2.65677 R19 2.63221 -0.00460 0.00000 -0.00398 -0.00344 2.62877 R20 2.81872 -0.00400 0.00000 0.00864 0.00815 2.82687 R21 2.05620 0.00271 0.00000 0.00389 0.00389 2.06009 R22 2.86461 -0.01738 0.00000 -0.02141 -0.02108 2.84353 R23 2.06154 -0.00079 0.00000 0.00020 0.00020 2.06174 R24 2.30611 -0.00103 0.00000 -0.00161 -0.00161 2.30451 R25 2.30653 -0.00421 0.00000 -0.00271 -0.00271 2.30382 A1 1.99307 0.00070 0.00000 -0.00092 -0.00281 1.99026 A2 1.85981 -0.00127 0.00000 -0.00773 -0.00728 1.85253 A3 1.92454 0.00075 0.00000 0.01061 0.01134 1.93588 A4 1.89201 0.00084 0.00000 0.00392 0.00509 1.89710 A5 1.92530 -0.00099 0.00000 -0.00689 -0.00693 1.91837 A6 1.86318 -0.00007 0.00000 0.00103 0.00077 1.86394 A7 2.08973 0.00104 0.00000 -0.01930 -0.01905 2.07069 A8 1.68047 0.00050 0.00000 0.05814 0.05808 1.73855 A9 2.01594 0.00071 0.00000 0.03254 0.03157 2.04750 A10 1.64402 -0.00165 0.00000 -0.01675 -0.01767 1.62636 A11 2.12276 -0.00126 0.00000 -0.02218 -0.02177 2.10099 A12 1.69821 -0.00017 0.00000 -0.01449 -0.01473 1.68347 A13 2.10702 0.00085 0.00000 0.00628 0.00737 2.11439 A14 1.56082 0.00344 0.00000 0.05891 0.05926 1.62008 A15 2.02709 -0.00049 0.00000 0.01071 0.00945 2.03654 A16 1.69046 -0.00285 0.00000 -0.05686 -0.05876 1.63170 A17 2.09752 -0.00008 0.00000 -0.01487 -0.01464 2.08289 A18 1.75947 -0.00119 0.00000 -0.00324 -0.00328 1.75619 A19 1.99152 -0.00166 0.00000 -0.01601 -0.01671 1.97481 A20 1.90454 0.00098 0.00000 0.00820 0.00903 1.91357 A21 1.91330 0.00006 0.00000 0.00129 0.00099 1.91430 A22 1.88177 0.00014 0.00000 0.00397 0.00427 1.88603 A23 1.91023 0.00162 0.00000 0.01737 0.01756 1.92778 A24 1.85752 -0.00112 0.00000 -0.01497 -0.01510 1.84242 A25 2.07260 -0.00114 0.00000 -0.01141 -0.01253 2.06007 A26 2.11738 0.00049 0.00000 -0.00649 -0.00593 2.11145 A27 2.08511 0.00061 0.00000 0.01731 0.01783 2.10294 A28 2.07825 0.00078 0.00000 0.01317 0.01149 2.08974 A29 2.11224 -0.00044 0.00000 -0.01672 -0.01593 2.09631 A30 2.08015 -0.00036 0.00000 0.00537 0.00616 2.08631 A31 1.88561 -0.00113 0.00000 -0.00197 -0.00241 1.88320 A32 1.82104 0.00335 0.00000 0.08804 0.08642 1.90746 A33 1.82896 -0.00275 0.00000 -0.05142 -0.05053 1.77843 A34 1.49846 -0.00196 0.00000 -0.02966 -0.03129 1.46717 A35 1.88094 -0.00061 0.00000 -0.01968 -0.01973 1.86120 A36 2.17953 0.00176 0.00000 0.03373 0.03500 2.21453 A37 2.12649 -0.00044 0.00000 -0.01567 -0.01682 2.10966 A38 1.91974 -0.00299 0.00000 -0.07002 -0.07097 1.84876 A39 1.69016 -0.00036 0.00000 0.00416 0.00593 1.69609 A40 1.53026 0.00010 0.00000 0.05535 0.05660 1.58686 A41 1.85716 0.00369 0.00000 0.02295 0.02089 1.87805 A42 2.17412 0.00128 0.00000 0.03540 0.03836 2.21248 A43 2.15797 -0.00386 0.00000 -0.06139 -0.06192 2.09604 A44 1.90391 -0.00295 0.00000 0.00530 0.00411 1.90802 A45 2.03560 0.00040 0.00000 -0.00901 -0.00842 2.02718 A46 2.34367 0.00255 0.00000 0.00372 0.00431 2.34798 A47 1.89670 0.00099 0.00000 -0.00467 -0.00463 1.89206 A48 2.03468 -0.00019 0.00000 -0.00156 -0.00159 2.03309 A49 2.35178 -0.00081 0.00000 0.00626 0.00624 2.35802 D1 -0.57908 0.00067 0.00000 -0.08751 -0.08794 -0.66702 D2 1.13991 -0.00077 0.00000 -0.07633 -0.07882 1.06109 D3 2.90612 -0.00056 0.00000 -0.05640 -0.05672 2.84940 D4 1.50919 0.00126 0.00000 -0.08846 -0.08822 1.42097 D5 -3.05500 -0.00017 0.00000 -0.07729 -0.07910 -3.13410 D6 -1.28879 0.00004 0.00000 -0.05736 -0.05700 -1.34579 D7 -2.75832 0.00086 0.00000 -0.08615 -0.08564 -2.84396 D8 -1.03933 -0.00057 0.00000 -0.07498 -0.07652 -1.11585 D9 0.72688 -0.00037 0.00000 -0.05504 -0.05442 0.67246 D10 0.09776 -0.00077 0.00000 0.08817 0.08803 0.18579 D11 2.20366 -0.00099 0.00000 0.08852 0.08880 2.29245 D12 -2.05156 -0.00174 0.00000 0.07592 0.07632 -1.97524 D13 -1.97231 -0.00019 0.00000 0.09578 0.09543 -1.87688 D14 0.13358 -0.00040 0.00000 0.09613 0.09620 0.22979 D15 2.16155 -0.00116 0.00000 0.08353 0.08373 2.24528 D16 2.27660 -0.00003 0.00000 0.09610 0.09544 2.37204 D17 -1.90070 -0.00025 0.00000 0.09645 0.09621 -1.80448 D18 0.12727 -0.00101 0.00000 0.08385 0.08374 0.21101 D19 0.54824 -0.00115 0.00000 0.03207 0.03184 0.58008 D20 -2.73049 -0.00152 0.00000 0.02843 0.02804 -2.70245 D21 -1.19165 -0.00093 0.00000 -0.02239 -0.02183 -1.21348 D22 1.81281 -0.00130 0.00000 -0.02604 -0.02562 1.78719 D23 -2.95850 0.00059 0.00000 0.01000 0.01036 -2.94814 D24 0.04596 0.00022 0.00000 0.00635 0.00657 0.05252 D25 -0.97580 -0.00036 0.00000 -0.04408 -0.04676 -1.02256 D26 -2.95081 0.00006 0.00000 -0.03713 -0.03642 -2.98723 D27 1.20544 0.00126 0.00000 -0.00893 -0.01007 1.19538 D28 1.12829 0.00048 0.00000 -0.05785 -0.06069 1.06759 D29 -0.84672 0.00090 0.00000 -0.05089 -0.05035 -0.89707 D30 -2.97365 0.00210 0.00000 -0.02270 -0.02400 -2.99765 D31 -3.01430 -0.00116 0.00000 -0.08631 -0.08831 -3.10261 D32 1.29388 -0.00074 0.00000 -0.07935 -0.07797 1.21591 D33 -0.83305 0.00046 0.00000 -0.05116 -0.05161 -0.88467 D34 0.42501 -0.00008 0.00000 -0.04645 -0.04605 0.37896 D35 -1.69353 -0.00035 0.00000 -0.04936 -0.04973 -1.74326 D36 2.57600 0.00005 0.00000 -0.04291 -0.04343 2.53257 D37 -1.27912 0.00112 0.00000 -0.01587 -0.01389 -1.29302 D38 2.88552 0.00085 0.00000 -0.01878 -0.01757 2.86795 D39 0.87187 0.00125 0.00000 -0.01233 -0.01127 0.86060 D40 -3.05541 0.00078 0.00000 -0.04265 -0.04188 -3.09729 D41 1.10923 0.00051 0.00000 -0.04556 -0.04556 1.06368 D42 -0.90442 0.00091 0.00000 -0.03911 -0.03925 -0.94367 D43 -0.50162 -0.00039 0.00000 -0.01372 -0.01361 -0.51523 D44 2.81094 -0.00024 0.00000 -0.02662 -0.02626 2.78468 D45 1.12898 0.00207 0.00000 0.02214 0.02125 1.15023 D46 -1.84165 0.00221 0.00000 0.00924 0.00860 -1.83305 D47 2.99238 -0.00121 0.00000 -0.02280 -0.02267 2.96971 D48 0.02175 -0.00107 0.00000 -0.03570 -0.03532 -0.01356 D49 1.24497 -0.00134 0.00000 -0.09383 -0.09206 1.15291 D50 -3.11372 0.00177 0.00000 -0.08523 -0.08504 3.08442 D51 -0.95628 -0.00212 0.00000 -0.14048 -0.13943 -1.09571 D52 -0.86497 -0.00248 0.00000 -0.10463 -0.10189 -0.96686 D53 1.05953 0.00062 0.00000 -0.09604 -0.09487 0.96465 D54 -3.06622 -0.00327 0.00000 -0.15129 -0.14927 3.06770 D55 -3.00434 -0.00122 0.00000 -0.07088 -0.06956 -3.07390 D56 -1.07985 0.00189 0.00000 -0.06228 -0.06254 -1.14239 D57 1.07759 -0.00200 0.00000 -0.11753 -0.11693 0.96067 D58 0.00442 0.00038 0.00000 0.01363 0.01358 0.01800 D59 2.97823 0.00023 0.00000 0.02407 0.02395 3.00218 D60 -3.00263 0.00075 0.00000 0.01906 0.01925 -2.98339 D61 -0.02882 0.00060 0.00000 0.02950 0.02962 0.00080 D62 -0.02805 -0.00034 0.00000 0.04055 0.04063 0.01259 D63 3.11482 0.00005 0.00000 0.03557 0.03567 -3.13270 D64 0.01761 0.00075 0.00000 0.00834 0.00842 0.02603 D65 -3.11638 0.00082 0.00000 0.00520 0.00527 -3.11110 D66 -0.14195 0.00247 0.00000 0.09340 0.09453 -0.04742 D67 -1.95432 0.00240 0.00000 0.10592 0.10722 -1.84710 D68 1.62849 0.00093 0.00000 0.13002 0.13114 1.75962 D69 1.79564 0.00062 0.00000 0.06673 0.06673 1.86238 D70 -0.01673 0.00055 0.00000 0.07925 0.07942 0.06270 D71 -2.71711 -0.00092 0.00000 0.10335 0.10334 -2.61377 D72 -1.80009 0.00196 0.00000 0.05648 0.05594 -1.74415 D73 2.67072 0.00189 0.00000 0.06900 0.06863 2.73936 D74 -0.02966 0.00042 0.00000 0.09310 0.09255 0.06289 D75 1.96060 0.00211 0.00000 -0.00971 -0.01047 1.95013 D76 -1.18258 0.00162 0.00000 -0.00350 -0.00424 -1.18681 D77 0.02841 -0.00020 0.00000 -0.07806 -0.07735 -0.04894 D78 -3.11477 -0.00069 0.00000 -0.07185 -0.07111 3.09730 D79 -2.67573 -0.00219 0.00000 -0.08378 -0.08374 -2.75947 D80 0.46427 -0.00268 0.00000 -0.07757 -0.07750 0.38677 D81 -1.97599 0.00155 0.00000 0.01089 0.01123 -1.96475 D82 1.15604 0.00147 0.00000 0.01477 0.01515 1.17119 D83 0.00010 -0.00084 0.00000 -0.05683 -0.05762 -0.05752 D84 3.13212 -0.00093 0.00000 -0.05295 -0.05370 3.07842 D85 2.70562 0.00222 0.00000 -0.05021 -0.04982 2.65580 D86 -0.44555 0.00213 0.00000 -0.04633 -0.04590 -0.49145 Item Value Threshold Converged? Maximum Force 0.017380 0.000450 NO RMS Force 0.002401 0.000300 NO Maximum Displacement 0.272582 0.001800 NO RMS Displacement 0.079009 0.001200 NO Predicted change in Energy=-3.063737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.364702 0.994514 -0.245071 2 6 0 -3.236592 0.340853 0.487426 3 6 0 -2.531251 2.599093 -0.883778 4 6 0 -3.996450 2.328816 -0.891946 5 6 0 -1.958738 0.417785 -0.052343 6 6 0 -1.613913 1.569708 -0.758973 7 8 0 -0.507706 2.241352 2.258494 8 6 0 -2.832310 1.873899 1.973642 9 6 0 -2.516364 3.065963 1.329998 10 6 0 -1.566792 1.374403 2.595525 11 6 0 -1.033022 3.278119 1.467467 12 8 0 -0.237481 4.106347 1.058288 13 8 0 -1.276880 0.418254 3.294732 14 1 0 -3.804326 1.583481 2.372735 15 1 0 -3.178672 3.918545 1.172558 16 1 0 -4.672372 0.273197 -1.054703 17 1 0 -5.253320 1.127469 0.425090 18 1 0 -4.347459 2.340460 -1.961176 19 1 0 -4.552010 3.161799 -0.383356 20 1 0 -3.492632 -0.457905 1.200051 21 1 0 -2.204584 3.565410 -1.297113 22 1 0 -0.571632 1.716168 -1.083202 23 1 0 -1.198226 -0.341617 0.182486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495480 0.000000 3 C 2.518762 2.734475 0.000000 4 C 1.527880 2.536149 1.489942 0.000000 5 C 2.481617 1.389309 2.403572 2.917061 0.000000 6 C 2.856883 2.386772 1.384456 2.504079 1.394689 7 O 4.764332 3.767678 3.754542 4.701517 3.281899 8 C 2.836235 2.173134 2.963341 3.126303 2.643485 9 C 3.191880 2.941918 2.262519 2.769671 3.038859 10 C 4.005197 2.881065 3.812557 4.356214 2.842525 11 C 4.387223 3.800491 2.869515 3.905114 3.368722 12 O 5.330685 4.847628 3.362263 4.592698 4.219208 13 O 4.732539 3.424533 4.877443 5.345520 3.415823 14 H 2.741133 2.328268 3.641025 3.354188 3.262828 15 H 3.459234 3.643164 2.527573 2.730966 3.904350 16 H 1.127148 2.108128 3.165977 2.170007 2.896453 17 H 1.120908 2.165605 3.359832 2.181179 3.403801 18 H 2.181028 3.350837 2.127508 1.125431 3.611968 19 H 2.179754 3.232077 2.156509 1.123019 3.790019 20 H 2.226748 1.100639 3.822543 3.520810 2.165215 21 H 3.518865 3.827191 1.100603 2.214523 3.393736 22 H 3.951029 3.385318 2.158571 3.484436 2.161605 23 H 3.463325 2.171103 3.400243 4.014434 1.100098 6 7 8 9 10 6 C 0.000000 7 O 3.283277 0.000000 8 C 3.007359 2.370643 0.000000 9 C 2.723416 2.361524 1.391085 0.000000 10 C 3.360509 1.409558 1.495917 2.316165 0.000000 11 C 2.865857 1.405904 2.337838 1.504729 2.276304 12 O 3.410504 2.234216 3.543281 2.519828 3.404950 13 O 4.227524 2.233631 2.506699 3.522338 1.219492 14 H 3.821739 3.363562 1.090153 2.223488 2.258298 15 H 3.419988 3.335610 2.223125 1.091025 3.331013 16 H 3.335051 5.674095 3.888309 4.258487 4.917463 17 H 3.852643 5.207971 2.969253 3.473837 4.285120 18 H 3.084092 5.706062 4.242187 3.835504 5.424841 19 H 3.362775 4.917621 3.189279 2.662447 4.580398 20 H 3.388005 4.161259 2.543969 3.658912 3.002259 21 H 2.149724 4.156304 3.735384 2.692279 4.512197 22 H 1.101329 3.383318 3.805239 3.380453 3.826249 23 H 2.170785 3.385020 3.284354 3.829605 2.983844 11 12 13 14 15 11 C 0.000000 12 O 1.219129 0.000000 13 O 3.402527 4.436672 0.000000 14 H 3.372156 4.562347 2.931862 0.000000 15 H 2.258523 2.949395 4.513588 2.698961 0.000000 16 H 5.351240 6.231053 5.519782 3.770633 4.525527 17 H 4.850026 5.867989 4.954786 2.469990 3.557102 18 H 4.860071 5.396984 6.383408 4.432921 3.698203 19 H 3.977732 4.646038 5.637539 3.262845 2.208980 20 H 4.480968 5.607896 3.172523 2.374783 4.387784 21 H 3.016288 3.116090 5.643604 4.467102 2.678214 22 H 3.026299 3.226545 4.620419 4.734070 4.090914 23 H 3.844602 4.634053 3.204632 3.910876 4.801187 16 17 18 19 20 16 H 0.000000 17 H 1.804736 0.000000 18 H 2.280535 2.825986 0.000000 19 H 2.968032 2.298677 1.790517 0.000000 20 H 2.647681 2.492789 4.307544 4.090442 0.000000 21 H 4.121579 4.266654 2.556051 2.551131 4.907338 22 H 4.347303 4.953758 3.926506 4.292207 4.297916 23 H 3.738759 4.319822 4.659023 4.882824 2.512620 21 22 23 21 H 0.000000 22 H 2.476284 0.000000 23 H 4.297306 2.495811 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481215 0.754571 -0.439200 2 6 0 -1.320202 1.380172 0.265875 3 6 0 -1.339797 -1.353384 0.334011 4 6 0 -2.412986 -0.769701 -0.518928 5 6 0 -0.795164 0.740182 1.381637 6 6 0 -0.820508 -0.653987 1.410070 7 8 0 2.172407 -0.031979 0.211957 8 6 0 0.293038 0.711095 -1.027300 9 6 0 0.299326 -0.679247 -1.072335 10 6 0 1.502699 1.119898 -0.247960 11 6 0 1.463417 -1.156067 -0.246657 12 8 0 1.892965 -2.245432 0.092531 13 8 0 2.000822 2.189804 0.059177 14 1 0 -0.159922 1.387183 -1.752673 15 1 0 -0.100833 -1.308639 -1.868622 16 1 0 -3.398189 1.044946 0.148425 17 1 0 -2.604977 1.185470 -1.466548 18 1 0 -3.396057 -1.209919 -0.192775 19 1 0 -2.280680 -1.086970 -1.588043 20 1 0 -1.159776 2.458687 0.115954 21 1 0 -1.210582 -2.445387 0.287553 22 1 0 -0.295237 -1.190239 2.215955 23 1 0 -0.254962 1.304530 2.156174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666824 0.8491067 0.6433747 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 467.9563616746 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) = -0.497642927066E-01 A.U. after 15 cycles Convg = 0.4730D-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 6 0.003047026 0.001723263 0.002033023 2 6 0.003075932 -0.005635091 -0.013504320 3 6 0.000565495 -0.006711053 -0.005167114 4 6 0.001289342 -0.002077173 0.004506750 5 6 -0.010555238 -0.012035729 0.007457206 6 6 0.002485960 0.014896780 -0.009999844 7 8 -0.001248929 -0.001916544 0.001524308 8 6 0.004093059 0.009164829 0.012405546 9 6 0.010968090 0.006950527 0.004658142 10 6 -0.000475898 -0.003050211 -0.004626659 11 6 -0.012421544 -0.002324919 -0.001211185 12 8 0.000054196 0.001628878 0.000192527 13 8 -0.000095407 -0.000668088 0.001621413 14 1 -0.001951892 -0.000110612 0.001482176 15 1 0.000002936 -0.001413131 -0.006001071 16 1 -0.000785851 0.000200319 0.000427023 17 1 0.001009938 0.000334504 0.000859182 18 1 0.000721438 -0.001664448 -0.000092799 19 1 0.000812687 0.000351711 0.000368284 20 1 -0.001244139 -0.000660204 -0.000703104 21 1 -0.001022316 0.001991073 0.002065748 22 1 0.000829267 0.000414790 0.000295444 23 1 0.000845849 0.000610527 0.001409325 ------------------------------------------------------------------- Cartesian Forces: Max 0.014896780 RMS 0.004956932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013956663 RMS 0.002139413 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 --- -0.07425 -0.00528 0.00067 0.00751 0.00863 Eigenvalues --- 0.00943 0.01218 0.01382 0.01594 0.01709 Eigenvalues --- 0.02022 0.02392 0.02665 0.02852 0.03216 Eigenvalues --- 0.03419 0.03528 0.03716 0.03835 0.03922 Eigenvalues --- 0.04113 0.04505 0.04717 0.05154 0.05495 Eigenvalues --- 0.05817 0.06617 0.06871 0.07334 0.08113 Eigenvalues --- 0.08320 0.08557 0.09525 0.09983 0.11346 Eigenvalues --- 0.11632 0.12754 0.16120 0.18618 0.20828 Eigenvalues --- 0.23408 0.24658 0.27164 0.29510 0.32559 Eigenvalues --- 0.35258 0.39148 0.39654 0.39705 0.40122 Eigenvalues --- 0.40370 0.40453 0.40533 0.40939 0.42402 Eigenvalues --- 0.43909 0.46106 0.48635 0.53199 0.64534 Eigenvalues --- 0.86052 0.94778 1.15954 Eigenvectors required to have negative eigenvalues: R10 R6 R19 R14 D73 1 0.58370 0.54249 -0.18600 0.18506 0.16389 D79 D20 D67 D80 A39 1 -0.12891 -0.12471 0.11970 -0.11837 -0.11623 RFO step: Lambda0=1.861369671D-03 Lambda=-7.00808681D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.08618185 RMS(Int)= 0.00303356 Iteration 2 RMS(Cart)= 0.00473518 RMS(Int)= 0.00109765 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00109764 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82605 -0.00479 0.00000 -0.00925 -0.00908 2.81696 R2 2.88728 -0.00272 0.00000 -0.01392 -0.01249 2.87479 R3 2.13000 -0.00022 0.00000 0.00071 0.00071 2.13071 R4 2.11821 -0.00025 0.00000 -0.00018 -0.00018 2.11803 R5 2.62541 -0.00528 0.00000 -0.00476 -0.00497 2.62044 R6 4.10663 0.01026 0.00000 0.08273 0.08243 4.18906 R7 2.07991 0.00031 0.00000 0.00250 0.00250 2.08241 R8 2.81558 -0.00266 0.00000 0.00186 0.00290 2.81848 R9 2.61624 -0.00429 0.00000 0.00187 0.00156 2.61780 R10 4.27554 0.00235 0.00000 -0.19289 -0.19310 4.08244 R11 2.07984 0.00067 0.00000 0.00215 0.00215 2.08199 R12 2.12676 -0.00015 0.00000 -0.00001 -0.00001 2.12674 R13 2.12220 0.00003 0.00000 -0.00002 -0.00002 2.12217 R14 2.63558 0.01396 0.00000 0.03789 0.03733 2.67291 R15 2.07888 0.00046 0.00000 -0.00074 -0.00074 2.07814 R16 2.08121 0.00075 0.00000 -0.00107 -0.00107 2.08014 R17 2.66368 -0.00171 0.00000 -0.00451 -0.00480 2.65888 R18 2.65677 0.00303 0.00000 -0.00016 -0.00010 2.65667 R19 2.62877 0.00256 0.00000 0.02822 0.02741 2.65618 R20 2.82687 -0.00278 0.00000 -0.01201 -0.01226 2.81462 R21 2.06009 0.00231 0.00000 0.00450 0.00450 2.06459 R22 2.84353 -0.01125 0.00000 0.00486 0.00519 2.84872 R23 2.06174 -0.00024 0.00000 0.00176 0.00176 2.06350 R24 2.30451 0.00143 0.00000 0.00224 0.00224 2.30674 R25 2.30382 0.00108 0.00000 0.00291 0.00291 2.30673 A1 1.99026 0.00110 0.00000 -0.00659 -0.00795 1.98231 A2 1.85253 0.00017 0.00000 0.00142 0.00185 1.85438 A3 1.93588 -0.00111 0.00000 0.00051 0.00093 1.93680 A4 1.89710 -0.00076 0.00000 0.00305 0.00367 1.90077 A5 1.91837 0.00030 0.00000 0.00225 0.00243 1.92080 A6 1.86394 0.00024 0.00000 -0.00022 -0.00044 1.86350 A7 2.07069 0.00069 0.00000 -0.00068 -0.00057 2.07012 A8 1.73855 -0.00339 0.00000 -0.04034 -0.04235 1.69620 A9 2.04750 -0.00060 0.00000 -0.01928 -0.01807 2.02943 A10 1.62636 0.00234 0.00000 0.03050 0.03065 1.65701 A11 2.10099 0.00013 0.00000 0.01310 0.01171 2.11271 A12 1.68347 0.00043 0.00000 0.02817 0.02882 1.71229 A13 2.11439 -0.00006 0.00000 0.00367 0.00317 2.11756 A14 1.62008 -0.00330 0.00000 0.03124 0.02989 1.64997 A15 2.03654 0.00071 0.00000 -0.01475 -0.01410 2.02244 A16 1.63170 0.00333 0.00000 0.02131 0.02069 1.65239 A17 2.08289 -0.00029 0.00000 0.00352 0.00321 2.08610 A18 1.75619 -0.00123 0.00000 -0.03030 -0.02887 1.72732 A19 1.97481 0.00215 0.00000 0.00202 0.00205 1.97686 A20 1.91357 -0.00156 0.00000 -0.01073 -0.01029 1.90328 A21 1.91430 0.00010 0.00000 0.00686 0.00643 1.92073 A22 1.88603 -0.00037 0.00000 0.00213 0.00207 1.88810 A23 1.92778 -0.00140 0.00000 -0.00809 -0.00806 1.91973 A24 1.84242 0.00098 0.00000 0.00801 0.00804 1.85046 A25 2.06007 -0.00037 0.00000 -0.00324 -0.00306 2.05701 A26 2.11145 0.00027 0.00000 0.00657 0.00652 2.11796 A27 2.10294 0.00005 0.00000 -0.00398 -0.00422 2.09872 A28 2.08974 -0.00258 0.00000 -0.02115 -0.02118 2.06856 A29 2.09631 0.00109 0.00000 0.01058 0.01057 2.10688 A30 2.08631 0.00144 0.00000 0.01085 0.01078 2.09709 A31 1.88320 0.00043 0.00000 0.00202 0.00166 1.88486 A32 1.90746 -0.00228 0.00000 -0.02958 -0.03372 1.87374 A33 1.77843 -0.00058 0.00000 -0.05489 -0.05352 1.72491 A34 1.46717 0.00103 0.00000 0.07510 0.07645 1.54362 A35 1.86120 0.00184 0.00000 0.02037 0.02099 1.88220 A36 2.21453 -0.00038 0.00000 0.02824 0.02755 2.24208 A37 2.10966 -0.00078 0.00000 -0.05192 -0.05148 2.05818 A38 1.84876 0.00131 0.00000 0.03163 0.02728 1.87604 A39 1.69609 0.00058 0.00000 0.10362 0.10547 1.80156 A40 1.58686 -0.00227 0.00000 -0.07630 -0.07449 1.51237 A41 1.87805 -0.00052 0.00000 -0.02876 -0.02964 1.84842 A42 2.21248 0.00023 0.00000 0.00122 0.00053 2.21301 A43 2.09604 0.00061 0.00000 0.00839 0.00933 2.10537 A44 1.90802 -0.00276 0.00000 -0.00604 -0.00670 1.90132 A45 2.02718 0.00168 0.00000 0.00399 0.00410 2.03128 A46 2.34798 0.00108 0.00000 0.00218 0.00225 2.35023 A47 1.89206 0.00114 0.00000 0.01504 0.01539 1.90746 A48 2.03309 0.00018 0.00000 -0.00533 -0.00555 2.02754 A49 2.35802 -0.00132 0.00000 -0.00976 -0.00996 2.34806 D1 -0.66702 0.00067 0.00000 -0.04793 -0.04798 -0.71500 D2 1.06109 0.00162 0.00000 -0.03587 -0.03688 1.02421 D3 2.84940 0.00003 0.00000 -0.03154 -0.03179 2.81761 D4 1.42097 0.00050 0.00000 -0.04704 -0.04684 1.37413 D5 -3.13410 0.00144 0.00000 -0.03498 -0.03574 3.11334 D6 -1.34579 -0.00015 0.00000 -0.03065 -0.03066 -1.37645 D7 -2.84396 0.00031 0.00000 -0.04625 -0.04584 -2.88980 D8 -1.11585 0.00126 0.00000 -0.03419 -0.03474 -1.15059 D9 0.67246 -0.00033 0.00000 -0.02986 -0.02966 0.64280 D10 0.18579 0.00009 0.00000 0.04120 0.04119 0.22698 D11 2.29245 -0.00005 0.00000 0.03767 0.03792 2.33038 D12 -1.97524 0.00029 0.00000 0.04512 0.04536 -1.92988 D13 -1.87688 -0.00029 0.00000 0.04141 0.04132 -1.83556 D14 0.22979 -0.00043 0.00000 0.03788 0.03805 0.26783 D15 2.24528 -0.00008 0.00000 0.04534 0.04548 2.29077 D16 2.37204 -0.00031 0.00000 0.03868 0.03835 2.41039 D17 -1.80448 -0.00046 0.00000 0.03514 0.03508 -1.76940 D18 0.21101 -0.00011 0.00000 0.04260 0.04252 0.25353 D19 0.58008 -0.00134 0.00000 0.01207 0.01219 0.59227 D20 -2.70245 -0.00169 0.00000 0.00640 0.00584 -2.69661 D21 -1.21348 0.00111 0.00000 0.04127 0.04364 -1.16984 D22 1.78719 0.00076 0.00000 0.03560 0.03729 1.82447 D23 -2.94814 -0.00083 0.00000 -0.01208 -0.01149 -2.95963 D24 0.05252 -0.00118 0.00000 -0.01775 -0.01784 0.03468 D25 -1.02256 -0.00052 0.00000 -0.13195 -0.12935 -1.15191 D26 -2.98723 -0.00146 0.00000 -0.11817 -0.11816 -3.10539 D27 1.19538 -0.00085 0.00000 -0.07871 -0.07755 1.11783 D28 1.06759 0.00018 0.00000 -0.13222 -0.13051 0.93709 D29 -0.89707 -0.00077 0.00000 -0.11844 -0.11932 -1.01640 D30 -2.99765 -0.00016 0.00000 -0.07899 -0.07870 -3.07636 D31 -3.10261 0.00076 0.00000 -0.11012 -0.10791 3.07267 D32 1.21591 -0.00019 0.00000 -0.09634 -0.09672 1.11918 D33 -0.88467 0.00042 0.00000 -0.05689 -0.05611 -0.94078 D34 0.37896 -0.00027 0.00000 -0.00439 -0.00424 0.37472 D35 -1.74326 0.00058 0.00000 0.00638 0.00599 -1.73727 D36 2.53257 0.00037 0.00000 -0.00007 -0.00045 2.53212 D37 -1.29302 -0.00214 0.00000 -0.04893 -0.04757 -1.34059 D38 2.86795 -0.00130 0.00000 -0.03817 -0.03733 2.83061 D39 0.86060 -0.00151 0.00000 -0.04461 -0.04377 0.81682 D40 -3.09729 0.00087 0.00000 -0.02862 -0.02802 -3.12531 D41 1.06368 0.00172 0.00000 -0.01786 -0.01778 1.04589 D42 -0.94367 0.00150 0.00000 -0.02430 -0.02423 -0.96790 D43 -0.51523 0.00146 0.00000 -0.02632 -0.02653 -0.54176 D44 2.78468 0.00162 0.00000 -0.02935 -0.02877 2.75591 D45 1.15023 -0.00039 0.00000 0.02386 0.02197 1.17220 D46 -1.83305 -0.00022 0.00000 0.02083 0.01973 -1.81331 D47 2.96971 0.00010 0.00000 0.00195 0.00132 2.97103 D48 -0.01356 0.00027 0.00000 -0.00107 -0.00092 -0.01448 D49 1.15291 -0.00091 0.00000 -0.12332 -0.12542 1.02748 D50 3.08442 -0.00094 0.00000 -0.10984 -0.10798 2.97644 D51 -1.09571 -0.00062 0.00000 -0.10360 -0.10447 -1.20018 D52 -0.96686 -0.00083 0.00000 -0.13222 -0.13480 -1.10166 D53 0.96465 -0.00087 0.00000 -0.11874 -0.11736 0.84729 D54 3.06770 -0.00054 0.00000 -0.11250 -0.11385 2.95386 D55 -3.07390 -0.00115 0.00000 -0.13575 -0.13778 3.07151 D56 -1.14239 -0.00118 0.00000 -0.12227 -0.12034 -1.26272 D57 0.96067 -0.00086 0.00000 -0.11603 -0.11683 0.84384 D58 0.01800 0.00022 0.00000 0.02495 0.02523 0.04322 D59 3.00218 0.00003 0.00000 0.02795 0.02746 3.02964 D60 -2.98339 0.00056 0.00000 0.02970 0.03060 -2.95278 D61 0.00080 0.00036 0.00000 0.03271 0.03283 0.03363 D62 0.01259 -0.00103 0.00000 -0.02202 -0.02277 -0.01019 D63 -3.13270 -0.00004 0.00000 0.00632 0.00520 -3.12751 D64 0.02603 0.00002 0.00000 -0.00118 -0.00043 0.02560 D65 -3.11110 0.00027 0.00000 0.00842 0.00952 -3.10158 D66 -0.04742 0.00010 0.00000 0.14487 0.14504 0.09762 D67 -1.84710 -0.00088 0.00000 0.02785 0.02790 -1.81920 D68 1.75962 -0.00173 0.00000 0.07006 0.06871 1.82833 D69 1.86238 -0.00069 0.00000 0.07857 0.07898 1.94135 D70 0.06270 -0.00166 0.00000 -0.03845 -0.03816 0.02454 D71 -2.61377 -0.00252 0.00000 0.00376 0.00265 -2.61112 D72 -1.74415 0.00072 0.00000 0.05617 0.05743 -1.68672 D73 2.73936 -0.00025 0.00000 -0.06085 -0.05971 2.67965 D74 0.06289 -0.00110 0.00000 -0.01864 -0.01890 0.04399 D75 1.95013 -0.00024 0.00000 -0.01031 -0.01346 1.93667 D76 -1.18681 -0.00148 0.00000 -0.04600 -0.04869 -1.23550 D77 -0.04894 0.00185 0.00000 0.03824 0.03886 -0.01009 D78 3.09730 0.00061 0.00000 0.00255 0.00363 3.10093 D79 -2.75947 0.00046 0.00000 0.03476 0.03498 -2.72449 D80 0.38677 -0.00077 0.00000 -0.00094 -0.00024 0.38654 D81 -1.96475 -0.00028 0.00000 -0.03957 -0.03614 -2.00089 D82 1.17119 -0.00060 0.00000 -0.05170 -0.04863 1.12255 D83 -0.05752 0.00122 0.00000 0.02687 0.02584 -0.03168 D84 3.07842 0.00091 0.00000 0.01474 0.01335 3.09177 D85 2.65580 0.00191 0.00000 -0.01333 -0.01376 2.64203 D86 -0.49145 0.00160 0.00000 -0.02546 -0.02626 -0.51771 Item Value Threshold Converged? Maximum Force 0.013957 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.385268 0.001800 NO RMS Displacement 0.086126 0.001200 NO Predicted change in Energy=-3.621359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.339255 0.944068 -0.235304 2 6 0 -3.180452 0.326335 0.470165 3 6 0 -2.573371 2.622443 -0.864546 4 6 0 -4.031227 2.309266 -0.831643 5 6 0 -1.920960 0.436182 -0.099472 6 6 0 -1.619802 1.618849 -0.814488 7 8 0 -0.550030 2.182796 2.345559 8 6 0 -2.862171 1.945168 1.950729 9 6 0 -2.450815 3.086979 1.241692 10 6 0 -1.670137 1.386624 2.647499 11 6 0 -0.967715 3.210383 1.481832 12 8 0 -0.096965 3.969795 1.087984 13 8 0 -1.480755 0.449279 3.406160 14 1 0 -3.848280 1.720485 2.363931 15 1 0 -3.053284 3.969466 1.016717 16 1 0 -4.615866 0.235726 -1.067800 17 1 0 -5.230544 1.012254 0.440844 18 1 0 -4.422184 2.346099 -1.886334 19 1 0 -4.583085 3.108846 -0.268378 20 1 0 -3.415925 -0.486107 1.176431 21 1 0 -2.302551 3.608768 -1.274002 22 1 0 -0.600313 1.792649 -1.191464 23 1 0 -1.131746 -0.300238 0.110720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490673 0.000000 3 C 2.516194 2.724355 0.000000 4 C 1.521271 2.520027 1.491478 0.000000 5 C 2.474783 1.386677 2.406390 2.915089 0.000000 6 C 2.861155 2.399282 1.385280 2.508374 1.414442 7 O 4.749056 3.725946 3.819944 4.714800 3.302770 8 C 2.821829 2.216753 2.909962 3.039877 2.714083 9 C 3.215555 2.957834 2.160336 2.720525 3.017648 10 C 3.953556 2.854129 3.831128 4.304701 2.917551 11 C 4.410444 3.773249 2.903325 3.943258 3.332475 12 O 5.376164 4.812941 3.429332 4.681959 4.150112 13 O 4.655760 3.394725 4.914813 5.284263 3.533187 14 H 2.756793 2.444586 3.586361 3.254509 3.381176 15 H 3.517714 3.686096 2.363036 2.670033 3.874550 16 H 1.127525 2.105697 3.147938 2.167289 2.870603 17 H 1.120813 2.161995 3.370062 2.177113 3.402521 18 H 2.167595 3.342818 2.130382 1.125423 3.618948 19 H 2.178717 3.202373 2.151965 1.123006 3.776052 20 H 2.211546 1.101962 3.812947 3.496436 2.171052 21 H 3.511080 3.819319 1.101742 2.207422 3.404473 22 H 3.951458 3.401206 2.165270 3.488200 2.185533 23 H 3.457766 2.172323 3.401690 4.013048 1.099707 6 7 8 9 10 6 C 0.000000 7 O 3.383540 0.000000 8 C 3.048998 2.357616 0.000000 9 C 2.659674 2.376774 1.405589 0.000000 10 C 3.470132 1.407017 1.489432 2.340291 0.000000 11 C 2.869021 1.405852 2.325854 1.507475 2.275581 12 O 3.386056 2.231621 3.534093 2.518651 3.402901 13 O 4.381906 2.235219 2.502853 3.547309 1.220675 14 H 3.883142 3.330544 1.092533 2.253805 2.221752 15 H 3.306597 3.350267 2.237563 1.091955 3.353151 16 H 3.309622 5.654479 3.887050 4.260381 4.879072 17 H 3.870565 5.187034 2.959607 3.559878 4.205470 18 H 3.087247 5.738394 4.161423 3.770908 5.389806 19 H 3.361454 4.894462 3.039757 2.612922 4.466951 20 H 3.408908 4.086962 2.610991 3.701708 2.952785 21 H 2.153387 4.266843 3.671462 2.573512 4.551488 22 H 1.100761 3.558830 3.874615 3.319623 4.005873 23 H 2.185659 3.390923 3.379624 3.806874 3.093641 11 12 13 14 15 11 C 0.000000 12 O 1.220668 0.000000 13 O 3.404400 4.436536 0.000000 14 H 3.360885 4.556293 2.882252 0.000000 15 H 2.267628 2.957178 4.535858 2.739512 0.000000 16 H 5.353337 6.245891 5.467253 3.817130 4.552768 17 H 4.907864 5.959822 4.813622 2.471945 3.717149 18 H 4.901519 5.494586 6.345111 4.334226 3.596793 19 H 4.018014 4.765104 5.495450 3.065377 2.175414 20 H 4.444213 5.556832 3.097018 2.542859 4.473159 21 H 3.087899 3.251757 5.706281 4.380577 2.437437 22 H 3.048191 3.192054 4.870110 4.816153 3.953690 23 H 3.772441 4.501000 3.397574 4.066920 4.769017 16 17 18 19 20 16 H 0.000000 17 H 1.804669 0.000000 18 H 2.271824 2.801490 0.000000 19 H 2.982444 2.306056 1.795955 0.000000 20 H 2.645274 2.465566 4.291209 4.046408 0.000000 21 H 4.095286 4.272672 2.542072 2.542054 4.900227 22 H 4.308593 4.971165 3.923755 4.294989 4.327508 23 H 3.716889 4.316453 4.671008 4.865934 2.527402 21 22 23 21 H 0.000000 22 H 2.490525 0.000000 23 H 4.309127 2.521563 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455537 0.835862 -0.366734 2 6 0 -1.287014 1.343753 0.407028 3 6 0 -1.373021 -1.369516 0.177050 4 6 0 -2.403457 -0.660586 -0.635431 5 6 0 -0.809941 0.584025 1.464425 6 6 0 -0.881545 -0.824104 1.351775 7 8 0 2.187448 0.014144 0.199836 8 6 0 0.287509 0.701547 -1.015099 9 6 0 0.287326 -0.703912 -1.034259 10 6 0 1.483947 1.147326 -0.248140 11 6 0 1.491162 -1.128189 -0.232231 12 8 0 1.952784 -2.203488 0.115143 13 8 0 1.967900 2.232254 0.032517 14 1 0 -0.135912 1.391218 -1.749059 15 1 0 -0.111806 -1.347239 -1.821144 16 1 0 -3.368454 1.063954 0.254450 17 1 0 -2.572200 1.395599 -1.330739 18 1 0 -3.407458 -1.111242 -0.399913 19 1 0 -2.227506 -0.849617 -1.728340 20 1 0 -1.105431 2.429630 0.359937 21 1 0 -1.287402 -2.454310 0.004635 22 1 0 -0.419616 -1.464386 2.118804 23 1 0 -0.265841 1.045874 2.301088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2643525 0.8450341 0.6419368 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 467.6377694982 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) = -0.498480006952E-01 A.U. after 15 cycles Convg = 0.8416D-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 6 0.000081369 0.000984719 0.002120201 2 6 0.001090353 -0.003265389 -0.005382387 3 6 0.000061657 -0.002272691 -0.006703021 4 6 0.000582788 -0.000075189 0.000345592 5 6 0.000038740 0.007561929 -0.004322752 6 6 -0.002095783 -0.009853512 0.003393589 7 8 0.000946017 0.000460563 -0.000779399 8 6 0.000867012 0.005213967 0.003240029 9 6 0.008373330 -0.004929529 0.016059643 10 6 -0.001415668 0.000601447 -0.001471398 11 6 -0.007009827 0.000835259 -0.005657664 12 8 -0.001881877 0.000389147 0.001312726 13 8 0.000207184 0.000051684 -0.000593822 14 1 -0.001947411 0.001089415 -0.004794588 15 1 0.000527619 0.000386137 -0.000305313 16 1 -0.001019395 0.000165738 0.000318395 17 1 0.000610167 0.000410218 0.000920663 18 1 0.000724639 -0.000341195 -0.000324608 19 1 -0.000122016 0.000016922 0.000066713 20 1 0.000991556 0.000760655 0.000430717 21 1 -0.000165991 0.001140196 0.000238554 22 1 0.000079940 -0.000307615 0.001220262 23 1 0.000475598 0.000977125 0.000667867 ------------------------------------------------------------------- Cartesian Forces: Max 0.016059643 RMS 0.003423178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009128563 RMS 0.001519716 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 --- -0.07342 -0.00255 -0.00018 0.00753 0.00859 Eigenvalues --- 0.01004 0.01240 0.01543 0.01596 0.01750 Eigenvalues --- 0.02061 0.02505 0.02763 0.02977 0.03247 Eigenvalues --- 0.03456 0.03539 0.03717 0.03852 0.03942 Eigenvalues --- 0.04123 0.04507 0.04757 0.05171 0.05610 Eigenvalues --- 0.05835 0.06651 0.06908 0.07338 0.08125 Eigenvalues --- 0.08334 0.08624 0.09545 0.10007 0.11390 Eigenvalues --- 0.11713 0.12905 0.16120 0.18616 0.20949 Eigenvalues --- 0.23951 0.24856 0.27232 0.29503 0.32544 Eigenvalues --- 0.35263 0.39173 0.39655 0.39730 0.40122 Eigenvalues --- 0.40370 0.40454 0.40544 0.40948 0.42480 Eigenvalues --- 0.43907 0.46113 0.48810 0.53297 0.64497 Eigenvalues --- 0.86056 0.94782 1.16067 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D73 1 0.57170 0.55462 0.19536 -0.18317 0.15990 D20 D79 R5 D80 A39 1 -0.12581 -0.12382 -0.12113 -0.11763 -0.11556 RFO step: Lambda0=5.304062474D-04 Lambda=-3.15957948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09984652 RMS(Int)= 0.00923567 Iteration 2 RMS(Cart)= 0.00988711 RMS(Int)= 0.00166185 Iteration 3 RMS(Cart)= 0.00016677 RMS(Int)= 0.00165331 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00165331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81696 -0.00164 0.00000 -0.01101 -0.01228 2.80468 R2 2.87479 -0.00182 0.00000 0.00060 -0.00179 2.87299 R3 2.13071 -0.00009 0.00000 -0.00185 -0.00185 2.12887 R4 2.11803 0.00010 0.00000 -0.00060 -0.00060 2.11742 R5 2.62044 -0.00096 0.00000 0.03053 0.03118 2.65162 R6 4.18906 0.00177 0.00000 -0.11940 -0.12050 4.06855 R7 2.08241 -0.00050 0.00000 -0.00098 -0.00098 2.08143 R8 2.81848 -0.00140 0.00000 0.00562 0.00493 2.82342 R9 2.61780 0.00183 0.00000 0.02004 0.02103 2.63883 R10 4.08244 0.00628 0.00000 -0.03056 -0.02893 4.05352 R11 2.08199 0.00089 0.00000 0.00238 0.00238 2.08437 R12 2.12674 0.00004 0.00000 -0.00114 -0.00114 2.12560 R13 2.12217 0.00011 0.00000 0.00048 0.00048 2.12266 R14 2.67291 -0.00837 0.00000 -0.07890 -0.07720 2.59571 R15 2.07814 -0.00019 0.00000 0.00115 0.00115 2.07929 R16 2.08014 -0.00039 0.00000 0.00027 0.00027 2.08041 R17 2.65888 0.00041 0.00000 0.00891 0.00905 2.66793 R18 2.65667 -0.00089 0.00000 0.00824 0.00836 2.66504 R19 2.65618 -0.00634 0.00000 0.00387 0.00426 2.66044 R20 2.81462 -0.00156 0.00000 -0.00888 -0.00892 2.80570 R21 2.06459 -0.00028 0.00000 -0.00306 -0.00306 2.06152 R22 2.84872 -0.00913 0.00000 -0.02137 -0.02145 2.82727 R23 2.06350 0.00008 0.00000 0.00745 0.00745 2.07094 R24 2.30674 -0.00038 0.00000 0.00034 0.00034 2.30708 R25 2.30673 -0.00152 0.00000 -0.00093 -0.00093 2.30580 A1 1.98231 -0.00073 0.00000 -0.02786 -0.02957 1.95274 A2 1.85438 0.00037 0.00000 0.02142 0.02179 1.87616 A3 1.93680 0.00001 0.00000 -0.00206 -0.00147 1.93533 A4 1.90077 -0.00016 0.00000 0.00439 0.00644 1.90721 A5 1.92080 0.00062 0.00000 0.00533 0.00429 1.92509 A6 1.86350 -0.00010 0.00000 0.00114 0.00082 1.86432 A7 2.07012 0.00077 0.00000 -0.00723 -0.00458 2.06554 A8 1.69620 -0.00074 0.00000 -0.07286 -0.07326 1.62294 A9 2.02943 -0.00036 0.00000 0.01892 0.01695 2.04639 A10 1.65701 0.00042 0.00000 0.09274 0.08906 1.74607 A11 2.11271 -0.00004 0.00000 -0.01971 -0.02012 2.09259 A12 1.71229 -0.00062 0.00000 -0.00374 0.00018 1.71246 A13 2.11756 -0.00024 0.00000 -0.00901 -0.00810 2.10945 A14 1.64997 -0.00064 0.00000 -0.01397 -0.01408 1.63589 A15 2.02244 -0.00068 0.00000 -0.02419 -0.02558 1.99687 A16 1.65239 0.00030 0.00000 0.02115 0.01868 1.67107 A17 2.08610 0.00112 0.00000 0.02348 0.02373 2.10983 A18 1.72732 -0.00025 0.00000 0.01913 0.02069 1.74801 A19 1.97686 -0.00017 0.00000 0.01212 0.01283 1.98970 A20 1.90328 -0.00008 0.00000 -0.00389 -0.00299 1.90030 A21 1.92073 0.00026 0.00000 -0.00610 -0.00739 1.91334 A22 1.88810 0.00016 0.00000 -0.00054 -0.00065 1.88746 A23 1.91973 -0.00032 0.00000 -0.01575 -0.01604 1.90369 A24 1.85046 0.00019 0.00000 0.01461 0.01471 1.86518 A25 2.05701 0.00092 0.00000 0.01212 0.01011 2.06712 A26 2.11796 -0.00001 0.00000 -0.02078 -0.01962 2.09835 A27 2.09872 -0.00095 0.00000 0.00700 0.00762 2.10634 A28 2.06856 0.00011 0.00000 -0.00424 -0.00597 2.06258 A29 2.10688 0.00055 0.00000 -0.01169 -0.01099 2.09589 A30 2.09709 -0.00074 0.00000 0.01745 0.01828 2.11537 A31 1.88486 -0.00193 0.00000 -0.00202 -0.00209 1.88277 A32 1.87374 0.00140 0.00000 0.03446 0.02733 1.90107 A33 1.72491 -0.00099 0.00000 -0.05235 -0.04865 1.67626 A34 1.54362 -0.00090 0.00000 0.00912 0.01397 1.55759 A35 1.88220 -0.00126 0.00000 -0.01692 -0.01722 1.86498 A36 2.24208 -0.00062 0.00000 -0.09109 -0.08957 2.15251 A37 2.05818 0.00222 0.00000 0.11524 0.11519 2.17337 A38 1.87604 -0.00184 0.00000 -0.04636 -0.05102 1.82503 A39 1.80156 -0.00174 0.00000 0.06739 0.07032 1.87188 A40 1.51237 0.00136 0.00000 0.02230 0.02488 1.53725 A41 1.84842 0.00344 0.00000 0.02163 0.02118 1.86959 A42 2.21301 -0.00039 0.00000 0.00278 0.00462 2.21762 A43 2.10537 -0.00228 0.00000 -0.04743 -0.04930 2.05607 A44 1.90132 -0.00052 0.00000 0.00716 0.00675 1.90807 A45 2.03128 0.00005 0.00000 -0.00773 -0.00783 2.02346 A46 2.35023 0.00048 0.00000 0.00147 0.00140 2.35163 A47 1.90746 0.00026 0.00000 -0.01115 -0.01139 1.89607 A48 2.02754 0.00075 0.00000 0.01193 0.01194 2.03949 A49 2.34806 -0.00100 0.00000 -0.00045 -0.00045 2.34762 D1 -0.71500 0.00092 0.00000 -0.03310 -0.03354 -0.74854 D2 1.02421 0.00115 0.00000 0.03104 0.02659 1.05080 D3 2.81761 -0.00004 0.00000 -0.00763 -0.00901 2.80860 D4 1.37413 0.00054 0.00000 -0.02963 -0.02873 1.34540 D5 3.11334 0.00077 0.00000 0.03451 0.03140 -3.13844 D6 -1.37645 -0.00042 0.00000 -0.00416 -0.00419 -1.38064 D7 -2.88980 0.00064 0.00000 -0.01721 -0.01602 -2.90583 D8 -1.15059 0.00087 0.00000 0.04693 0.04411 -1.10648 D9 0.64280 -0.00032 0.00000 0.00826 0.00851 0.65131 D10 0.22698 -0.00065 0.00000 0.01314 0.01288 0.23986 D11 2.33038 -0.00062 0.00000 0.01765 0.01838 2.34876 D12 -1.92988 -0.00030 0.00000 0.02958 0.03022 -1.89965 D13 -1.83556 -0.00055 0.00000 0.00060 -0.00024 -1.83580 D14 0.26783 -0.00052 0.00000 0.00510 0.00526 0.27310 D15 2.29077 -0.00020 0.00000 0.01703 0.01710 2.30786 D16 2.41039 -0.00069 0.00000 -0.00635 -0.00748 2.40290 D17 -1.76940 -0.00066 0.00000 -0.00184 -0.00198 -1.77138 D18 0.25353 -0.00034 0.00000 0.01009 0.00986 0.26339 D19 0.59227 -0.00049 0.00000 0.05050 0.05123 0.64350 D20 -2.69661 -0.00091 0.00000 0.03837 0.03810 -2.65851 D21 -1.16984 -0.00003 0.00000 0.08300 0.08622 -1.08361 D22 1.82447 -0.00045 0.00000 0.07087 0.07309 1.89756 D23 -2.95963 0.00045 0.00000 0.03285 0.03471 -2.92492 D24 0.03468 0.00003 0.00000 0.02072 0.02157 0.05626 D25 -1.15191 -0.00158 0.00000 -0.18907 -0.19047 -1.34238 D26 -3.10539 -0.00023 0.00000 -0.15985 -0.15952 3.01828 D27 1.11783 -0.00228 0.00000 -0.27538 -0.27513 0.84270 D28 0.93709 -0.00084 0.00000 -0.19092 -0.19418 0.74291 D29 -1.01640 0.00052 0.00000 -0.16170 -0.16323 -1.17962 D30 -3.07636 -0.00154 0.00000 -0.27723 -0.27884 2.92799 D31 3.07267 -0.00090 0.00000 -0.19119 -0.19259 2.88008 D32 1.11918 0.00045 0.00000 -0.16197 -0.16164 0.95754 D33 -0.94078 -0.00160 0.00000 -0.27750 -0.27726 -1.21803 D34 0.37472 -0.00047 0.00000 -0.00081 -0.00018 0.37454 D35 -1.73727 -0.00036 0.00000 -0.00330 -0.00424 -1.74151 D36 2.53212 -0.00050 0.00000 -0.01196 -0.01280 2.51933 D37 -1.34059 -0.00038 0.00000 -0.01555 -0.01213 -1.35272 D38 2.83061 -0.00028 0.00000 -0.01804 -0.01619 2.81442 D39 0.81682 -0.00042 0.00000 -0.02670 -0.02475 0.79207 D40 -3.12531 0.00035 0.00000 -0.02543 -0.02371 3.13417 D41 1.04589 0.00046 0.00000 -0.02791 -0.02777 1.01812 D42 -0.96790 0.00032 0.00000 -0.03658 -0.03633 -1.00423 D43 -0.54176 0.00031 0.00000 0.00635 0.00588 -0.53588 D44 2.75591 0.00090 0.00000 -0.00633 -0.00556 2.75035 D45 1.17220 -0.00030 0.00000 0.00154 -0.00057 1.17163 D46 -1.81331 0.00030 0.00000 -0.01113 -0.01200 -1.82532 D47 2.97103 -0.00017 0.00000 0.04166 0.04129 3.01232 D48 -0.01448 0.00043 0.00000 0.02899 0.02986 0.01537 D49 1.02748 0.00036 0.00000 -0.13662 -0.13287 0.89461 D50 2.97644 0.00275 0.00000 -0.10090 -0.10043 2.87601 D51 -1.20018 0.00060 0.00000 -0.13960 -0.13750 -1.33769 D52 -1.10166 0.00065 0.00000 -0.12851 -0.12516 -1.22682 D53 0.84729 0.00304 0.00000 -0.09278 -0.09271 0.75458 D54 2.95386 0.00089 0.00000 -0.13149 -0.12979 2.82407 D55 3.07151 -0.00053 0.00000 -0.16124 -0.15891 2.91260 D56 -1.26272 0.00187 0.00000 -0.12552 -0.12646 -1.38918 D57 0.84384 -0.00028 0.00000 -0.16422 -0.16354 0.68030 D58 0.04322 0.00025 0.00000 -0.02535 -0.02451 0.01872 D59 3.02964 -0.00023 0.00000 -0.01542 -0.01567 3.01397 D60 -2.95278 0.00058 0.00000 -0.01091 -0.00891 -2.96170 D61 0.03363 0.00011 0.00000 -0.00098 -0.00007 0.03356 D62 -0.01019 0.00000 0.00000 0.02085 0.01961 0.00942 D63 -3.12751 -0.00023 0.00000 -0.01042 -0.01210 -3.13961 D64 0.02560 0.00022 0.00000 0.01076 0.01184 0.03744 D65 -3.10158 0.00000 0.00000 -0.00876 -0.00738 -3.10896 D66 0.09762 0.00022 0.00000 0.16876 0.16792 0.26554 D67 -1.81920 0.00143 0.00000 0.10257 0.10171 -1.71748 D68 1.82833 0.00036 0.00000 0.16203 0.16142 1.98976 D69 1.94135 -0.00084 0.00000 0.11715 0.11695 2.05830 D70 0.02454 0.00038 0.00000 0.05096 0.05074 0.07528 D71 -2.61112 -0.00069 0.00000 0.11042 0.11045 -2.50067 D72 -1.68672 0.00052 0.00000 0.17076 0.17118 -1.51554 D73 2.67965 0.00174 0.00000 0.10457 0.10497 2.78462 D74 0.04399 0.00067 0.00000 0.16403 0.16468 0.20867 D75 1.93667 0.00056 0.00000 -0.03518 -0.03884 1.89782 D76 -1.23550 0.00083 0.00000 0.00405 0.00115 -1.23435 D77 -0.01009 -0.00019 0.00000 -0.04647 -0.04494 -0.05503 D78 3.10093 0.00008 0.00000 -0.00724 -0.00495 3.09598 D79 -2.72449 -0.00060 0.00000 -0.03187 -0.03335 -2.75784 D80 0.38654 -0.00033 0.00000 0.00736 0.00664 0.39317 D81 -2.00089 0.00102 0.00000 -0.02426 -0.02243 -2.02333 D82 1.12255 0.00133 0.00000 0.00045 0.00173 1.12429 D83 -0.03168 -0.00042 0.00000 -0.03989 -0.04055 -0.07223 D84 3.09177 -0.00012 0.00000 -0.01519 -0.01638 3.07539 D85 2.64203 0.00108 0.00000 -0.07888 -0.07734 2.56469 D86 -0.51771 0.00139 0.00000 -0.05418 -0.05317 -0.57088 Item Value Threshold Converged? Maximum Force 0.009129 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.491663 0.001800 NO RMS Displacement 0.105951 0.001200 NO Predicted change in Energy=-2.539190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.299061 0.907280 -0.160994 2 6 0 -3.083692 0.346029 0.479827 3 6 0 -2.592236 2.629080 -0.877744 4 6 0 -4.040235 2.279282 -0.762658 5 6 0 -1.857147 0.476503 -0.189104 6 6 0 -1.613394 1.633232 -0.888611 7 8 0 -0.634646 2.115313 2.431574 8 6 0 -2.926988 1.979712 1.873335 9 6 0 -2.396403 3.099929 1.205787 10 6 0 -1.823766 1.394759 2.676518 11 6 0 -0.933251 3.144636 1.514944 12 8 0 -0.005126 3.852479 1.159456 13 8 0 -1.731481 0.462326 3.459169 14 1 0 -3.987194 1.865870 2.103755 15 1 0 -2.904890 4.048931 1.001278 16 1 0 -4.610740 0.196079 -0.977180 17 1 0 -5.148552 0.956467 0.568011 18 1 0 -4.492453 2.316544 -1.791898 19 1 0 -4.559872 3.064165 -0.149753 20 1 0 -3.227672 -0.466968 1.208859 21 1 0 -2.396474 3.620247 -1.320320 22 1 0 -0.625224 1.835479 -1.329755 23 1 0 -1.056937 -0.261258 -0.027665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484175 0.000000 3 C 2.528156 2.701268 0.000000 4 C 1.520323 2.489220 1.494089 0.000000 5 C 2.479778 1.403176 2.376587 2.888745 0.000000 6 C 2.875628 2.385642 1.396410 2.514518 1.373590 7 O 4.648514 3.596875 3.879136 4.672049 3.323878 8 C 2.677907 2.152985 2.846432 2.877068 2.767283 9 C 3.208723 2.929735 2.145029 2.692660 3.019749 10 C 3.796866 2.740931 3.840166 4.186054 3.009335 11 C 4.375294 3.678052 2.956854 3.948374 3.297923 12 O 5.371746 4.715364 3.512837 4.738309 4.079928 13 O 4.460496 3.273909 4.923874 5.143491 3.650465 14 H 2.478959 2.400703 3.379013 2.896557 3.424126 15 H 3.628300 3.743711 2.375806 2.744474 3.908583 16 H 1.126549 2.115947 3.162869 2.170537 2.877842 17 H 1.120493 2.155009 3.379733 2.179195 3.411295 18 H 2.164087 3.320884 2.131708 1.124822 3.591592 19 H 2.172625 3.156540 2.142629 1.123261 3.741960 20 H 2.216513 1.101445 3.787242 3.476928 2.173195 21 H 3.510564 3.799119 1.103000 2.193427 3.384324 22 H 3.965430 3.396633 2.168699 3.490109 2.159986 23 H 3.448858 2.175793 3.381395 3.986806 1.100314 6 7 8 9 10 6 C 0.000000 7 O 3.494850 0.000000 8 C 3.077974 2.363228 0.000000 9 C 2.674099 2.361315 1.407845 0.000000 10 C 3.579283 1.411807 1.484713 2.323482 0.000000 11 C 2.919591 1.410277 2.336767 1.496125 2.281303 12 O 3.421427 2.243285 3.543185 2.507326 3.413109 13 O 4.504238 2.234136 2.499313 3.532252 1.220856 14 H 3.826656 3.377760 1.090912 2.204509 2.287012 15 H 3.327949 3.307361 2.245583 1.095897 3.319622 16 H 3.325257 5.577848 3.760559 4.254524 4.749060 17 H 3.882924 5.019078 2.772409 3.546197 3.961327 18 H 3.093836 5.723712 3.999759 3.740753 5.285671 19 H 3.357858 4.792804 2.816955 2.553305 4.273290 20 H 3.378774 3.858366 2.553073 3.662481 2.755177 21 H 2.178947 4.409713 3.629358 2.579137 4.610370 22 H 1.100906 3.771736 3.946988 3.341389 4.204874 23 H 2.154058 3.445907 3.483222 3.822715 3.262364 11 12 13 14 15 11 C 0.000000 12 O 1.220175 0.000000 13 O 3.407635 4.445461 0.000000 14 H 3.362813 4.549195 2.982503 0.000000 15 H 2.229117 2.910712 4.503538 2.674433 0.000000 16 H 5.331848 6.256689 5.295490 3.559378 4.654964 17 H 4.842885 5.932245 4.503259 2.129384 3.845137 18 H 4.928372 5.586205 6.215689 3.954049 3.650117 19 H 3.991250 4.804287 5.271972 2.615754 2.243569 20 H 4.289725 5.389328 2.857633 2.611483 4.532177 21 H 3.225825 3.452791 5.766992 4.163234 2.414969 22 H 3.146599 3.263278 5.103250 4.805492 3.940808 23 H 3.740996 4.408899 3.624444 4.201669 4.801186 16 17 18 19 20 16 H 0.000000 17 H 1.804175 0.000000 18 H 2.274671 2.801686 0.000000 19 H 2.985488 2.303068 1.805580 0.000000 20 H 2.670445 2.475204 4.283941 4.011170 0.000000 21 H 4.092144 4.270300 2.512997 2.521854 4.877803 22 H 4.323920 4.983441 3.924342 4.287602 4.303320 23 H 3.706785 4.310336 4.643312 4.831552 2.506670 21 22 23 21 H 0.000000 22 H 2.514520 0.000000 23 H 4.304810 2.505618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358947 0.928853 -0.325209 2 6 0 -1.197946 1.261616 0.537417 3 6 0 -1.410646 -1.385552 0.043340 4 6 0 -2.356267 -0.533930 -0.739503 5 6 0 -0.841920 0.360312 1.552207 6 6 0 -0.961608 -0.985269 1.303539 7 8 0 2.180166 0.073818 0.198292 8 6 0 0.229130 0.705979 -0.975880 9 6 0 0.315837 -0.698223 -1.028100 10 6 0 1.428417 1.184398 -0.242941 11 6 0 1.518971 -1.095082 -0.232260 12 8 0 2.015166 -2.160963 0.094109 13 8 0 1.874630 2.282068 0.051172 14 1 0 -0.330102 1.299362 -1.700618 15 1 0 0.014302 -1.348168 -1.857339 16 1 0 -3.293187 1.146324 0.265565 17 1 0 -2.386536 1.589111 -1.230085 18 1 0 -3.392825 -0.950916 -0.609528 19 1 0 -2.106390 -0.616319 -1.831515 20 1 0 -0.924163 2.324766 0.626501 21 1 0 -1.408604 -2.449720 -0.246748 22 1 0 -0.585323 -1.733070 2.018518 23 1 0 -0.336988 0.720634 2.460998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2535427 0.8572115 0.6526305 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 468.7338144490 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) = -0.478912250161E-01 A.U. after 15 cycles Convg = 0.6087D-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 6 -0.001790962 0.000187554 -0.004171464 2 6 0.005352809 0.000091644 0.003758876 3 6 -0.003731604 0.005546709 0.005069361 4 6 -0.001432852 0.001691646 -0.003184996 5 6 -0.003807387 -0.018627872 0.013946705 6 6 0.003755098 0.015559922 -0.012593000 7 8 -0.001533304 0.001451849 -0.002653390 8 6 0.001987322 -0.004336010 -0.001425621 9 6 0.005307097 0.008329029 -0.010436189 10 6 0.000210573 -0.001631155 0.001085888 11 6 -0.003267132 -0.002420893 0.001150153 12 8 -0.000311114 -0.001026513 0.001638286 13 8 -0.000045437 -0.000064214 0.000343302 14 1 0.000602070 -0.001554047 0.007189053 15 1 -0.001647038 -0.001805948 0.000050185 16 1 -0.000807616 0.000038900 0.000147038 17 1 -0.000961835 -0.000102828 -0.000051184 18 1 0.000094932 0.000326588 -0.000268905 19 1 -0.001276529 0.000420876 -0.001052241 20 1 -0.000211892 -0.000704566 -0.000025543 21 1 0.002497233 -0.000552846 0.001003963 22 1 0.000590803 -0.000021942 -0.000040831 23 1 0.000426763 -0.000795880 0.000520554 ------------------------------------------------------------------- Cartesian Forces: Max 0.018627872 RMS 0.004604343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019080636 RMS 0.002166114 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07365 -0.00151 0.00099 0.00765 0.00903 Eigenvalues --- 0.01007 0.01239 0.01554 0.01602 0.01826 Eigenvalues --- 0.02087 0.02520 0.02813 0.02997 0.03255 Eigenvalues --- 0.03472 0.03595 0.03732 0.03869 0.03952 Eigenvalues --- 0.04148 0.04511 0.04811 0.05190 0.05565 Eigenvalues --- 0.05992 0.06688 0.06943 0.07349 0.08124 Eigenvalues --- 0.08363 0.08631 0.09589 0.10030 0.11409 Eigenvalues --- 0.11810 0.12945 0.16133 0.18633 0.20991 Eigenvalues --- 0.24264 0.25218 0.27281 0.29508 0.32592 Eigenvalues --- 0.35224 0.39186 0.39666 0.39735 0.40122 Eigenvalues --- 0.40371 0.40457 0.40550 0.40952 0.42555 Eigenvalues --- 0.43908 0.46127 0.48916 0.53418 0.64526 Eigenvalues --- 0.86061 0.94782 1.16088 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D73 1 0.56923 0.55804 0.19113 -0.18442 0.15033 D79 D20 D80 R5 A39 1 -0.13223 -0.12711 -0.12587 -0.12316 -0.12309 RFO step: Lambda0=3.528763305D-05 Lambda=-4.52687328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07745889 RMS(Int)= 0.00283786 Iteration 2 RMS(Cart)= 0.00356414 RMS(Int)= 0.00063026 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00063024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80468 0.00802 0.00000 0.01549 0.01519 2.81988 R2 2.87299 0.00536 0.00000 0.01217 0.01154 2.88453 R3 2.12887 0.00009 0.00000 -0.00068 -0.00068 2.12819 R4 2.11742 0.00069 0.00000 0.00232 0.00232 2.11974 R5 2.65162 -0.00328 0.00000 -0.02605 -0.02577 2.62585 R6 4.06855 -0.00045 0.00000 0.06288 0.06237 4.13092 R7 2.08143 0.00053 0.00000 0.00142 0.00142 2.08285 R8 2.82342 0.00261 0.00000 -0.00169 -0.00193 2.82149 R9 2.63883 0.00175 0.00000 -0.00748 -0.00674 2.63209 R10 4.05352 -0.00323 0.00000 0.02008 0.02031 4.07383 R11 2.08437 -0.00046 0.00000 -0.00171 -0.00171 2.08265 R12 2.12560 0.00022 0.00000 0.00207 0.00207 2.12768 R13 2.12266 0.00031 0.00000 -0.00098 -0.00098 2.12167 R14 2.59571 0.01908 0.00000 0.04278 0.04385 2.63955 R15 2.07929 0.00092 0.00000 0.00000 0.00000 2.07929 R16 2.08041 0.00054 0.00000 -0.00081 -0.00081 2.07960 R17 2.66793 -0.00067 0.00000 -0.00257 -0.00235 2.66558 R18 2.66504 -0.00103 0.00000 -0.00849 -0.00837 2.65667 R19 2.66044 0.00743 0.00000 0.01787 0.01727 2.67771 R20 2.80570 -0.00093 0.00000 -0.00178 -0.00176 2.80394 R21 2.06152 0.00110 0.00000 0.00062 0.00062 2.06214 R22 2.82727 -0.00308 0.00000 0.00847 0.00832 2.83559 R23 2.07094 -0.00081 0.00000 -0.00473 -0.00473 2.06622 R24 2.30708 0.00027 0.00000 -0.00066 -0.00066 2.30643 R25 2.30580 -0.00131 0.00000 -0.00089 -0.00089 2.30490 A1 1.95274 0.00150 0.00000 0.02630 0.02367 1.97641 A2 1.87616 -0.00036 0.00000 -0.00503 -0.00459 1.87158 A3 1.93533 0.00001 0.00000 -0.01075 -0.00969 1.92565 A4 1.90721 0.00031 0.00000 -0.00134 -0.00053 1.90667 A5 1.92509 -0.00136 0.00000 -0.00870 -0.00796 1.91714 A6 1.86432 -0.00015 0.00000 -0.00156 -0.00202 1.86230 A7 2.06554 -0.00051 0.00000 0.01766 0.01700 2.08253 A8 1.62294 0.00074 0.00000 0.02045 0.02085 1.64378 A9 2.04639 0.00168 0.00000 -0.00373 -0.00361 2.04278 A10 1.74607 -0.00045 0.00000 -0.04254 -0.04351 1.70256 A11 2.09259 -0.00138 0.00000 -0.00487 -0.00454 2.08805 A12 1.71246 0.00035 0.00000 0.00212 0.00250 1.71497 A13 2.10945 0.00006 0.00000 -0.00800 -0.00839 2.10106 A14 1.63589 0.00205 0.00000 0.04086 0.04049 1.67638 A15 1.99687 0.00109 0.00000 0.03260 0.03318 2.03005 A16 1.67107 -0.00189 0.00000 -0.02003 -0.02031 1.65076 A17 2.10983 -0.00126 0.00000 -0.02174 -0.02189 2.08794 A18 1.74801 0.00032 0.00000 -0.02603 -0.02667 1.72134 A19 1.98970 0.00003 0.00000 -0.00217 -0.00477 1.98493 A20 1.90030 0.00106 0.00000 0.00100 0.00156 1.90186 A21 1.91334 -0.00081 0.00000 0.00418 0.00499 1.91833 A22 1.88746 -0.00039 0.00000 -0.01195 -0.01098 1.87647 A23 1.90369 0.00056 0.00000 0.01794 0.01851 1.92220 A24 1.86518 -0.00048 0.00000 -0.00991 -0.01023 1.85495 A25 2.06712 -0.00149 0.00000 -0.00127 -0.00251 2.06462 A26 2.09835 0.00021 0.00000 0.00947 0.01010 2.10845 A27 2.10634 0.00127 0.00000 -0.00799 -0.00742 2.09891 A28 2.06258 -0.00063 0.00000 0.00661 0.00580 2.06838 A29 2.09589 0.00054 0.00000 0.00883 0.00919 2.10508 A30 2.11537 -0.00001 0.00000 -0.01684 -0.01647 2.09890 A31 1.88277 0.00261 0.00000 0.00570 0.00554 1.88831 A32 1.90107 -0.00042 0.00000 -0.02234 -0.02460 1.87647 A33 1.67626 -0.00100 0.00000 0.04059 0.04214 1.71839 A34 1.55759 0.00152 0.00000 -0.01310 -0.01157 1.54601 A35 1.86498 0.00155 0.00000 0.00919 0.00911 1.87409 A36 2.15251 0.00024 0.00000 0.03803 0.03832 2.19083 A37 2.17337 -0.00208 0.00000 -0.05210 -0.05206 2.12131 A38 1.82503 0.00217 0.00000 0.04037 0.03879 1.86382 A39 1.87188 0.00076 0.00000 -0.04004 -0.03898 1.83291 A40 1.53725 -0.00117 0.00000 -0.02448 -0.02303 1.51422 A41 1.86959 -0.00281 0.00000 -0.01552 -0.01529 1.85430 A42 2.21762 -0.00036 0.00000 -0.01922 -0.01883 2.19880 A43 2.05607 0.00241 0.00000 0.04789 0.04732 2.10339 A44 1.90807 -0.00252 0.00000 -0.00514 -0.00537 1.90270 A45 2.02346 0.00128 0.00000 0.00169 0.00180 2.02526 A46 2.35163 0.00124 0.00000 0.00348 0.00359 2.35522 A47 1.89607 0.00123 0.00000 0.00803 0.00757 1.90364 A48 2.03949 -0.00211 0.00000 -0.01108 -0.01086 2.02862 A49 2.34762 0.00088 0.00000 0.00309 0.00331 2.35093 D1 -0.74854 -0.00138 0.00000 0.10734 0.10765 -0.64088 D2 1.05080 -0.00156 0.00000 0.07315 0.07246 1.12327 D3 2.80860 -0.00052 0.00000 0.08591 0.08586 2.89447 D4 1.34540 -0.00033 0.00000 0.11811 0.11826 1.46367 D5 -3.13844 -0.00052 0.00000 0.08392 0.08307 -3.05537 D6 -1.38064 0.00053 0.00000 0.09668 0.09647 -1.28417 D7 -2.90583 -0.00071 0.00000 0.10748 0.10807 -2.79776 D8 -1.10648 -0.00090 0.00000 0.07329 0.07288 -1.03361 D9 0.65131 0.00015 0.00000 0.08605 0.08628 0.73759 D10 0.23986 -0.00001 0.00000 -0.12839 -0.12879 0.11107 D11 2.34876 0.00027 0.00000 -0.14441 -0.14482 2.20394 D12 -1.89965 -0.00015 0.00000 -0.15340 -0.15342 -2.05307 D13 -1.83580 -0.00070 0.00000 -0.13760 -0.13765 -1.97346 D14 0.27310 -0.00041 0.00000 -0.15363 -0.15368 0.11942 D15 2.30786 -0.00084 0.00000 -0.16262 -0.16227 2.14559 D16 2.40290 0.00008 0.00000 -0.12984 -0.13030 2.27261 D17 -1.77138 0.00037 0.00000 -0.14587 -0.14632 -1.91770 D18 0.26339 -0.00006 0.00000 -0.15486 -0.15492 0.10847 D19 0.64350 -0.00004 0.00000 -0.04322 -0.04328 0.60022 D20 -2.65851 0.00000 0.00000 -0.04248 -0.04277 -2.70128 D21 -1.08361 -0.00051 0.00000 -0.04732 -0.04644 -1.13005 D22 1.89756 -0.00048 0.00000 -0.04658 -0.04593 1.85163 D23 -2.92492 -0.00017 0.00000 -0.02074 -0.02051 -2.94542 D24 0.05626 -0.00013 0.00000 -0.01999 -0.02000 0.03626 D25 -1.34238 0.00307 0.00000 0.09798 0.09792 -1.24445 D26 3.01828 0.00190 0.00000 0.07695 0.07759 3.09587 D27 0.84270 0.00386 0.00000 0.12868 0.12924 0.97194 D28 0.74291 0.00265 0.00000 0.11409 0.11279 0.85571 D29 -1.17962 0.00148 0.00000 0.09306 0.09246 -1.08716 D30 2.92799 0.00344 0.00000 0.14479 0.14411 3.07210 D31 2.88008 0.00117 0.00000 0.09762 0.09713 2.97721 D32 0.95754 0.00000 0.00000 0.07659 0.07680 1.03435 D33 -1.21803 0.00196 0.00000 0.12832 0.12845 -1.08958 D34 0.37454 0.00125 0.00000 0.09421 0.09380 0.46834 D35 -1.74151 0.00016 0.00000 0.10296 0.10266 -1.63885 D36 2.51933 0.00064 0.00000 0.11165 0.11105 2.63038 D37 -1.35272 0.00220 0.00000 0.09390 0.09439 -1.25833 D38 2.81442 0.00111 0.00000 0.10265 0.10325 2.91767 D39 0.79207 0.00159 0.00000 0.11135 0.11164 0.90371 D40 3.13417 0.00067 0.00000 0.09762 0.09741 -3.05161 D41 1.01812 -0.00042 0.00000 0.10637 0.10627 1.12439 D42 -1.00423 0.00006 0.00000 0.11506 0.11466 -0.88957 D43 -0.53588 -0.00144 0.00000 -0.02549 -0.02549 -0.56137 D44 2.75035 -0.00070 0.00000 -0.01335 -0.01302 2.73733 D45 1.17163 -0.00018 0.00000 0.00887 0.00815 1.17978 D46 -1.82532 0.00057 0.00000 0.02101 0.02062 -1.80470 D47 3.01232 -0.00136 0.00000 -0.04112 -0.04130 2.97102 D48 0.01537 -0.00061 0.00000 -0.02897 -0.02883 -0.01346 D49 0.89461 -0.00034 0.00000 0.06758 0.06781 0.96242 D50 2.87601 -0.00221 0.00000 0.05155 0.05074 2.92675 D51 -1.33769 0.00004 0.00000 0.08864 0.08883 -1.24886 D52 -1.22682 -0.00047 0.00000 0.07200 0.07310 -1.15372 D53 0.75458 -0.00233 0.00000 0.05598 0.05603 0.81061 D54 2.82407 -0.00008 0.00000 0.09307 0.09412 2.91819 D55 2.91260 0.00130 0.00000 0.10637 0.10644 3.01905 D56 -1.38918 -0.00057 0.00000 0.09034 0.08937 -1.29981 D57 0.68030 0.00169 0.00000 0.12744 0.12746 0.80777 D58 0.01872 0.00017 0.00000 -0.00416 -0.00410 0.01462 D59 3.01397 -0.00054 0.00000 -0.01419 -0.01431 2.99967 D60 -2.96170 0.00023 0.00000 -0.00658 -0.00628 -2.96797 D61 0.03356 -0.00047 0.00000 -0.01661 -0.01648 0.01708 D62 0.00942 0.00037 0.00000 0.02156 0.02109 0.03051 D63 -3.13961 0.00052 0.00000 0.02444 0.02392 -3.11569 D64 0.03744 -0.00061 0.00000 -0.03421 -0.03411 0.00334 D65 -3.10896 -0.00078 0.00000 -0.02922 -0.02895 -3.13791 D66 0.26554 0.00068 0.00000 -0.09579 -0.09629 0.16925 D67 -1.71748 0.00002 0.00000 -0.06233 -0.06287 -1.78035 D68 1.98976 0.00075 0.00000 -0.10267 -0.10312 1.88664 D69 2.05830 0.00004 0.00000 -0.05489 -0.05488 2.00342 D70 0.07528 -0.00062 0.00000 -0.02143 -0.02146 0.05382 D71 -2.50067 0.00012 0.00000 -0.06176 -0.06171 -2.56237 D72 -1.51554 -0.00110 0.00000 -0.08086 -0.08060 -1.59614 D73 2.78462 -0.00176 0.00000 -0.04740 -0.04718 2.73744 D74 0.20867 -0.00103 0.00000 -0.08773 -0.08743 0.12124 D75 1.89782 -0.00024 0.00000 -0.00640 -0.00720 1.89062 D76 -1.23435 -0.00043 0.00000 -0.01002 -0.01077 -1.24512 D77 -0.05503 0.00021 0.00000 0.00038 0.00087 -0.05415 D78 3.09598 0.00002 0.00000 -0.00324 -0.00269 3.09329 D79 -2.75784 0.00063 0.00000 -0.00176 -0.00202 -2.75986 D80 0.39317 0.00044 0.00000 -0.00538 -0.00559 0.38758 D81 -2.02333 -0.00059 0.00000 0.01477 0.01531 -2.00802 D82 1.12429 -0.00037 0.00000 0.00859 0.00885 1.13314 D83 -0.07223 0.00095 0.00000 0.03552 0.03527 -0.03695 D84 3.07539 0.00117 0.00000 0.02933 0.02881 3.10420 D85 2.56469 -0.00055 0.00000 0.04865 0.04939 2.61408 D86 -0.57088 -0.00032 0.00000 0.04246 0.04293 -0.52795 Item Value Threshold Converged? Maximum Force 0.019081 0.000450 NO RMS Force 0.002166 0.000300 NO Maximum Displacement 0.380542 0.001800 NO RMS Displacement 0.077386 0.001200 NO Predicted change in Energy=-3.456058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.331648 0.951295 -0.173614 2 6 0 -3.130976 0.334192 0.462215 3 6 0 -2.585753 2.642836 -0.869282 4 6 0 -4.036071 2.288787 -0.847214 5 6 0 -1.892800 0.461427 -0.155484 6 6 0 -1.616157 1.643141 -0.846893 7 8 0 -0.579621 2.134561 2.371601 8 6 0 -2.886162 1.936391 1.929041 9 6 0 -2.427404 3.083452 1.235037 10 6 0 -1.730584 1.376719 2.672692 11 6 0 -0.953891 3.174953 1.503319 12 8 0 -0.061257 3.924191 1.143430 13 8 0 -1.571787 0.445224 3.445181 14 1 0 -3.913138 1.759833 2.252998 15 1 0 -3.010839 3.984460 1.026941 16 1 0 -4.712181 0.223617 -0.944315 17 1 0 -5.150882 1.078329 0.582011 18 1 0 -4.390978 2.247167 -1.914922 19 1 0 -4.625720 3.105341 -0.351127 20 1 0 -3.307138 -0.497339 1.163895 21 1 0 -2.332073 3.639141 -1.266311 22 1 0 -0.603889 1.835500 -1.233363 23 1 0 -1.096487 -0.277104 0.020998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492215 0.000000 3 C 2.528520 2.720292 0.000000 4 C 1.526429 2.520761 1.493070 0.000000 5 C 2.487625 1.389540 2.397549 2.900232 0.000000 6 C 2.881986 2.392026 1.392842 2.504564 1.396792 7 O 4.685717 3.660123 3.845287 4.725633 3.303026 8 C 2.735142 2.185990 2.901710 3.025568 2.739987 9 C 3.186932 2.941207 2.155778 2.748649 3.015687 10 C 3.879172 2.816766 3.857453 4.305447 2.977020 11 C 4.377900 3.727402 2.928372 3.976196 3.316083 12 O 5.367397 4.772350 3.473609 4.736703 4.127041 13 O 4.579150 3.367712 4.946941 5.281673 3.614982 14 H 2.591781 2.418911 3.505749 3.147415 3.401236 15 H 3.519369 3.695646 2.361422 2.727429 3.880709 16 H 1.126189 2.119142 3.221793 2.175196 2.937298 17 H 1.121718 2.155948 3.336739 2.179609 3.396994 18 H 2.171396 3.301190 2.123382 1.125918 3.539122 19 H 2.181261 3.251930 2.154961 1.122741 3.807546 20 H 2.221956 1.102194 3.809843 3.512605 2.158783 21 H 3.523748 3.814280 1.102093 2.214206 3.394815 22 H 3.975056 3.393387 2.170744 3.483454 2.170528 23 H 3.465992 2.169678 3.396551 3.997341 1.100312 6 7 8 9 10 6 C 0.000000 7 O 3.416812 0.000000 8 C 3.066711 2.356960 0.000000 9 C 2.658393 2.367800 1.416986 0.000000 10 C 3.531508 1.410566 1.483782 2.337808 0.000000 11 C 2.882455 1.405847 2.334298 1.500530 2.281300 12 O 3.403276 2.231565 3.542403 2.512745 3.408065 13 O 4.456330 2.234017 2.499968 3.546416 1.220508 14 H 3.859930 3.356609 1.091238 2.235088 2.255319 15 H 3.307290 3.337822 2.241409 1.093396 3.338841 16 H 3.407331 5.632501 3.811052 4.260099 4.827246 17 H 3.854227 5.021424 2.771231 3.444459 4.019755 18 H 3.034001 5.737020 4.139698 3.804896 5.374158 19 H 3.382496 4.972583 3.097042 2.710902 4.529175 20 H 3.388855 3.978040 2.585674 3.687961 2.876471 21 H 2.161588 4.309206 3.662874 2.564103 4.582148 22 H 1.100476 3.617429 3.901249 3.312943 4.091110 23 H 2.170399 3.407142 3.426824 3.812947 3.188838 11 12 13 14 15 11 C 0.000000 12 O 1.219702 0.000000 13 O 3.406471 4.436550 0.000000 14 H 3.364778 4.555500 2.937928 0.000000 15 H 2.261255 2.952496 4.521609 2.695612 0.000000 16 H 5.368990 6.299526 5.401746 3.636102 4.574315 17 H 4.781149 5.858192 4.626931 2.188300 3.636392 18 H 4.935456 5.559893 6.318666 4.223433 3.684770 19 H 4.114140 4.872221 5.551097 3.016560 2.297774 20 H 4.374781 5.485079 3.017305 2.578411 4.493670 21 H 3.128212 3.323358 5.742587 4.291515 2.416397 22 H 3.066931 3.210331 4.975788 4.807449 3.939595 23 H 3.759562 4.470171 3.531671 4.130915 4.778869 16 17 18 19 20 16 H 0.000000 17 H 1.803514 0.000000 18 H 2.267158 2.859775 0.000000 19 H 2.943412 2.292448 1.799172 0.000000 20 H 2.634098 2.494135 4.264521 4.124712 0.000000 21 H 4.175452 4.233172 2.568536 2.526523 4.895622 22 H 4.422644 4.954194 3.869888 4.308823 4.300760 23 H 3.775685 4.311619 4.579672 4.902539 2.498339 21 22 23 21 H 0.000000 22 H 2.498164 0.000000 23 H 4.303581 2.505827 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384378 0.912321 -0.379398 2 6 0 -1.232166 1.319836 0.476782 3 6 0 -1.411570 -1.369657 0.110131 4 6 0 -2.431514 -0.588986 -0.651137 5 6 0 -0.823939 0.485666 1.510383 6 6 0 -0.924505 -0.895209 1.325727 7 8 0 2.175754 0.011299 0.211616 8 6 0 0.275152 0.720288 -0.988513 9 6 0 0.288610 -0.695986 -1.031329 10 6 0 1.485052 1.152727 -0.246387 11 6 0 1.486105 -1.128554 -0.237300 12 8 0 1.959730 -2.206039 0.082666 13 8 0 1.980778 2.230269 0.041362 14 1 0 -0.211797 1.372046 -1.715763 15 1 0 -0.090935 -1.317666 -1.846789 16 1 0 -3.324793 1.222121 0.157209 17 1 0 -2.366853 1.474577 -1.349868 18 1 0 -3.445649 -0.981956 -0.359939 19 1 0 -2.323365 -0.781929 -1.751875 20 1 0 -0.994086 2.395223 0.517919 21 1 0 -1.348809 -2.445769 -0.119331 22 1 0 -0.489593 -1.586441 2.063357 23 1 0 -0.295312 0.890897 2.386185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592750 0.8460330 0.6433526 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 467.6882851337 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) = -0.503838180246E-01 A.U. after 15 cycles Convg = 0.4305D-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 6 0.002221494 0.002003432 0.000536438 2 6 -0.002559835 -0.000371922 -0.000595609 3 6 0.000448231 -0.002235165 0.000457953 4 6 0.001189438 -0.001254547 0.000495247 5 6 0.001405118 -0.001054733 -0.000116445 6 6 -0.000253022 0.000875545 -0.002253771 7 8 -0.000175166 0.000011538 0.001001656 8 6 0.002596675 0.009517262 -0.004928057 9 6 0.001179501 -0.007622573 0.007536778 10 6 0.000940060 -0.001060562 -0.003036186 11 6 -0.007320038 -0.000833176 -0.002177085 12 8 0.000322785 0.001367103 -0.000139601 13 8 -0.000121149 -0.000080639 0.000460470 14 1 0.000037189 -0.000242613 0.001375965 15 1 0.000511881 -0.000295776 -0.000031069 16 1 -0.000137391 0.000368081 0.000119312 17 1 -0.000174584 -0.000145283 -0.000156916 18 1 0.000194488 -0.000187918 0.000057413 19 1 0.000721102 -0.000069258 0.000367311 20 1 -0.001219291 0.000645508 0.000297742 21 1 -0.000585842 0.000292774 0.000072141 22 1 0.000352242 0.000274589 0.000269650 23 1 0.000426116 0.000098332 0.000386664 ------------------------------------------------------------------- Cartesian Forces: Max 0.009517262 RMS 0.002257566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008588296 RMS 0.001092697 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 --- -0.07393 -0.00227 0.00183 0.00780 0.00891 Eigenvalues --- 0.01031 0.01239 0.01553 0.01631 0.01803 Eigenvalues --- 0.02083 0.02520 0.02827 0.02983 0.03247 Eigenvalues --- 0.03469 0.03613 0.03725 0.03855 0.03944 Eigenvalues --- 0.04165 0.04510 0.04816 0.05177 0.05583 Eigenvalues --- 0.06011 0.06677 0.06926 0.07342 0.08128 Eigenvalues --- 0.08372 0.08626 0.09571 0.10038 0.11406 Eigenvalues --- 0.11800 0.12951 0.16126 0.18628 0.21056 Eigenvalues --- 0.24250 0.25250 0.27305 0.29511 0.32590 Eigenvalues --- 0.35242 0.39201 0.39672 0.39735 0.40122 Eigenvalues --- 0.40370 0.40457 0.40552 0.40957 0.42570 Eigenvalues --- 0.43914 0.46127 0.49000 0.53393 0.64683 Eigenvalues --- 0.86102 0.94782 1.16106 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D73 1 0.57180 0.55856 0.19070 -0.18521 0.15053 D20 D79 A39 D80 R5 1 -0.12911 -0.12738 -0.12215 -0.12197 -0.12125 RFO step: Lambda0=1.046542010D-04 Lambda=-4.26473948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12655936 RMS(Int)= 0.00760479 Iteration 2 RMS(Cart)= 0.01025849 RMS(Int)= 0.00248745 Iteration 3 RMS(Cart)= 0.00006635 RMS(Int)= 0.00248692 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00248692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81988 -0.00219 0.00000 -0.02853 -0.02819 2.79169 R2 2.88453 -0.00283 0.00000 -0.01975 -0.01959 2.86494 R3 2.12819 -0.00027 0.00000 0.00052 0.00052 2.12870 R4 2.11974 0.00001 0.00000 0.00071 0.00071 2.12045 R5 2.62585 0.00191 0.00000 0.05634 0.05703 2.68288 R6 4.13092 0.00005 0.00000 -0.03510 -0.03600 4.09492 R7 2.08285 -0.00010 0.00000 -0.00243 -0.00243 2.08042 R8 2.82149 -0.00250 0.00000 -0.00293 -0.00315 2.81834 R9 2.63209 -0.00062 0.00000 -0.00932 -0.00880 2.62329 R10 4.07383 0.00066 0.00000 -0.00555 -0.00551 4.06832 R11 2.08265 0.00010 0.00000 0.00035 0.00035 2.08301 R12 2.12768 -0.00011 0.00000 -0.00015 -0.00015 2.12753 R13 2.12167 -0.00027 0.00000 -0.00147 -0.00147 2.12020 R14 2.63955 0.00069 0.00000 -0.03662 -0.03536 2.60419 R15 2.07929 0.00030 0.00000 -0.00031 -0.00031 2.07898 R16 2.07960 0.00028 0.00000 0.00187 0.00187 2.08147 R17 2.66558 -0.00125 0.00000 -0.00824 -0.00721 2.65838 R18 2.65667 -0.00006 0.00000 0.00655 0.00772 2.66438 R19 2.67771 -0.00859 0.00000 -0.06408 -0.06687 2.61085 R20 2.80394 -0.00037 0.00000 0.02490 0.02440 2.82834 R21 2.06214 0.00041 0.00000 0.00192 0.00192 2.06406 R22 2.83559 -0.00640 0.00000 -0.00312 -0.00343 2.83216 R23 2.06622 -0.00051 0.00000 0.00205 0.00205 2.06827 R24 2.30643 0.00034 0.00000 -0.00068 -0.00068 2.30574 R25 2.30490 0.00112 0.00000 0.00339 0.00339 2.30829 A1 1.97641 -0.00026 0.00000 0.00294 0.00154 1.97795 A2 1.87158 0.00032 0.00000 0.00127 0.00166 1.87323 A3 1.92565 0.00008 0.00000 0.00251 0.00299 1.92863 A4 1.90667 0.00004 0.00000 -0.00585 -0.00374 1.90294 A5 1.91714 -0.00001 0.00000 0.00337 0.00213 1.91927 A6 1.86230 -0.00016 0.00000 -0.00493 -0.00515 1.85715 A7 2.08253 0.00049 0.00000 -0.00156 -0.00095 2.08159 A8 1.64378 -0.00075 0.00000 0.01499 0.01126 1.65504 A9 2.04278 -0.00039 0.00000 -0.01739 -0.01762 2.02516 A10 1.70256 -0.00001 0.00000 -0.02444 -0.02614 1.67642 A11 2.08805 0.00010 0.00000 0.02282 0.02287 2.11093 A12 1.71497 0.00025 0.00000 -0.00053 0.00393 1.71890 A13 2.10106 0.00078 0.00000 -0.00159 -0.00034 2.10072 A14 1.67638 -0.00134 0.00000 -0.07162 -0.07314 1.60324 A15 2.03005 -0.00063 0.00000 -0.03135 -0.03130 1.99875 A16 1.65076 0.00084 0.00000 0.05933 0.05559 1.70634 A17 2.08794 -0.00010 0.00000 0.03107 0.03014 2.11808 A18 1.72134 0.00039 0.00000 0.01571 0.01704 1.73838 A19 1.98493 0.00092 0.00000 0.01305 0.01131 1.99624 A20 1.90186 0.00001 0.00000 -0.00726 -0.00528 1.89658 A21 1.91833 -0.00044 0.00000 0.00070 -0.00019 1.91814 A22 1.87647 -0.00024 0.00000 0.00105 0.00152 1.87799 A23 1.92220 -0.00065 0.00000 -0.01600 -0.01536 1.90685 A24 1.85495 0.00039 0.00000 0.00833 0.00805 1.86301 A25 2.06462 -0.00082 0.00000 0.01135 0.00999 2.07461 A26 2.10845 0.00049 0.00000 -0.01874 -0.01796 2.09049 A27 2.09891 0.00027 0.00000 0.00803 0.00840 2.10731 A28 2.06838 -0.00105 0.00000 -0.00631 -0.00774 2.06065 A29 2.10508 0.00042 0.00000 -0.00997 -0.00939 2.09570 A30 2.09890 0.00057 0.00000 0.01902 0.01947 2.11837 A31 1.88831 -0.00211 0.00000 -0.01231 -0.01320 1.87511 A32 1.87647 0.00095 0.00000 0.00714 -0.00400 1.87247 A33 1.71839 -0.00132 0.00000 0.04971 0.05570 1.77410 A34 1.54601 -0.00004 0.00000 -0.03582 -0.03130 1.51471 A35 1.87409 0.00050 0.00000 -0.00336 -0.00442 1.86967 A36 2.19083 -0.00020 0.00000 0.04083 0.04238 2.23322 A37 2.12131 -0.00016 0.00000 -0.04652 -0.04625 2.07506 A38 1.86382 0.00049 0.00000 0.04298 0.03186 1.89568 A39 1.83291 -0.00183 0.00000 -0.12719 -0.12266 1.71024 A40 1.51422 0.00069 0.00000 0.04857 0.04776 1.56198 A41 1.85430 0.00180 0.00000 0.01924 0.02020 1.87451 A42 2.19880 -0.00066 0.00000 0.05255 0.05206 2.25085 A43 2.10339 -0.00102 0.00000 -0.06130 -0.06169 2.04170 A44 1.90270 -0.00084 0.00000 0.00439 0.00236 1.90506 A45 2.02526 0.00054 0.00000 0.00476 0.00561 2.03087 A46 2.35522 0.00030 0.00000 -0.00900 -0.00824 2.34697 A47 1.90364 0.00067 0.00000 -0.00300 -0.00467 1.89897 A48 2.02862 0.00033 0.00000 0.00904 0.00988 2.03850 A49 2.35093 -0.00100 0.00000 -0.00604 -0.00521 2.34572 D1 -0.64088 0.00009 0.00000 0.07538 0.07432 -0.56656 D2 1.12327 -0.00028 0.00000 0.05549 0.05039 1.17366 D3 2.89447 -0.00046 0.00000 0.05982 0.05753 2.95200 D4 1.46367 0.00020 0.00000 0.07073 0.07173 1.53540 D5 -3.05537 -0.00017 0.00000 0.05084 0.04779 -3.00757 D6 -1.28417 -0.00035 0.00000 0.05518 0.05494 -1.22923 D7 -2.79776 0.00023 0.00000 0.06690 0.06811 -2.72965 D8 -1.03361 -0.00013 0.00000 0.04701 0.04418 -0.98943 D9 0.73759 -0.00032 0.00000 0.05134 0.05132 0.78891 D10 0.11107 -0.00011 0.00000 -0.08505 -0.08492 0.02615 D11 2.20394 0.00019 0.00000 -0.08036 -0.07937 2.12457 D12 -2.05307 0.00042 0.00000 -0.07411 -0.07282 -2.12589 D13 -1.97346 -0.00038 0.00000 -0.08450 -0.08542 -2.05888 D14 0.11942 -0.00008 0.00000 -0.07981 -0.07988 0.03954 D15 2.14559 0.00015 0.00000 -0.07356 -0.07332 2.07227 D16 2.27261 -0.00021 0.00000 -0.07709 -0.07827 2.19434 D17 -1.91770 0.00009 0.00000 -0.07240 -0.07272 -1.99042 D18 0.10847 0.00032 0.00000 -0.06615 -0.06617 0.04230 D19 0.60022 -0.00022 0.00000 -0.00238 -0.00236 0.59786 D20 -2.70128 -0.00058 0.00000 0.00305 0.00156 -2.69972 D21 -1.13005 0.00056 0.00000 -0.00513 0.00006 -1.13000 D22 1.85163 0.00019 0.00000 0.00030 0.00398 1.85561 D23 -2.94542 0.00024 0.00000 0.00428 0.00577 -2.93965 D24 0.03626 -0.00013 0.00000 0.00971 0.00969 0.04595 D25 -1.24445 0.00028 0.00000 0.19280 0.19152 -1.05293 D26 3.09587 -0.00001 0.00000 0.17471 0.17487 -3.01245 D27 0.97194 0.00024 0.00000 0.22442 0.22446 1.19640 D28 0.85571 0.00063 0.00000 0.19018 0.18843 1.04413 D29 -1.08716 0.00033 0.00000 0.17209 0.17178 -0.91538 D30 3.07210 0.00059 0.00000 0.22181 0.22137 -2.98972 D31 2.97721 0.00079 0.00000 0.20762 0.20658 -3.09940 D32 1.03435 0.00050 0.00000 0.18953 0.18993 1.22428 D33 -1.08958 0.00075 0.00000 0.23925 0.23952 -0.85006 D34 0.46834 0.00059 0.00000 0.05736 0.05790 0.52624 D35 -1.63885 0.00016 0.00000 0.05758 0.05633 -1.58251 D36 2.63038 0.00018 0.00000 0.05549 0.05397 2.68435 D37 -1.25833 0.00027 0.00000 0.03159 0.03715 -1.22118 D38 2.91767 -0.00016 0.00000 0.03181 0.03558 2.95325 D39 0.90371 -0.00015 0.00000 0.02972 0.03322 0.93693 D40 -3.05161 0.00068 0.00000 0.05867 0.06008 -2.99153 D41 1.12439 0.00025 0.00000 0.05889 0.05851 1.18290 D42 -0.88957 0.00027 0.00000 0.05680 0.05615 -0.83342 D43 -0.56137 0.00002 0.00000 0.01695 0.01642 -0.54495 D44 2.73733 0.00046 0.00000 -0.00453 -0.00312 2.73421 D45 1.17978 -0.00091 0.00000 -0.03126 -0.03582 1.14396 D46 -1.80470 -0.00046 0.00000 -0.05275 -0.05536 -1.86006 D47 2.97102 0.00003 0.00000 0.02926 0.02778 2.99880 D48 -0.01346 0.00047 0.00000 0.00778 0.00824 -0.00522 D49 0.96242 0.00012 0.00000 0.20317 0.20419 1.16662 D50 2.92675 0.00155 0.00000 0.18694 0.18530 3.11205 D51 -1.24886 0.00051 0.00000 0.12483 0.12305 -1.12580 D52 -1.15372 -0.00060 0.00000 0.20587 0.20872 -0.94500 D53 0.81061 0.00082 0.00000 0.18965 0.18983 1.00043 D54 2.91819 -0.00021 0.00000 0.12753 0.12758 3.04576 D55 3.01905 -0.00076 0.00000 0.15769 0.15912 -3.10502 D56 -1.29981 0.00067 0.00000 0.14147 0.14023 -1.15959 D57 0.80777 -0.00037 0.00000 0.07935 0.07798 0.88574 D58 0.01462 0.00009 0.00000 -0.03964 -0.03910 -0.02448 D59 2.99967 -0.00036 0.00000 -0.02092 -0.02201 2.97766 D60 -2.96797 0.00043 0.00000 -0.04250 -0.04056 -3.00853 D61 0.01708 -0.00002 0.00000 -0.02377 -0.02347 -0.00639 D62 0.03051 -0.00040 0.00000 -0.08110 -0.08300 -0.05249 D63 -3.11569 0.00021 0.00000 -0.05358 -0.05645 3.11104 D64 0.00334 0.00004 0.00000 0.03903 0.04169 0.04503 D65 -3.13791 -0.00014 0.00000 0.03783 0.04125 -3.09666 D66 0.16925 -0.00061 0.00000 -0.24005 -0.24156 -0.07231 D67 -1.78035 0.00046 0.00000 -0.12331 -0.12501 -1.90536 D68 1.88664 0.00040 0.00000 -0.12165 -0.12468 1.76196 D69 2.00342 -0.00149 0.00000 -0.18255 -0.18223 1.82119 D70 0.05382 -0.00042 0.00000 -0.06582 -0.06568 -0.01186 D71 -2.56237 -0.00048 0.00000 -0.06415 -0.06534 -2.62772 D72 -1.59614 -0.00121 0.00000 -0.21753 -0.21602 -1.81217 D73 2.73744 -0.00014 0.00000 -0.10080 -0.09947 2.63797 D74 0.12124 -0.00020 0.00000 -0.09913 -0.09914 0.02211 D75 1.89062 0.00118 0.00000 0.11915 0.11134 2.00197 D76 -1.24512 0.00040 0.00000 0.08415 0.07794 -1.16718 D77 -0.05415 0.00052 0.00000 0.09274 0.09450 0.04035 D78 3.09329 -0.00026 0.00000 0.05774 0.06110 -3.12880 D79 -2.75986 0.00028 0.00000 0.09891 0.09785 -2.66200 D80 0.38758 -0.00051 0.00000 0.06391 0.06445 0.45204 D81 -2.00802 -0.00028 0.00000 0.01661 0.02545 -1.98257 D82 1.13314 -0.00006 0.00000 0.01813 0.02601 1.15915 D83 -0.03695 0.00022 0.00000 0.01810 0.01690 -0.02006 D84 3.10420 0.00044 0.00000 0.01962 0.01745 3.12166 D85 2.61408 0.00034 0.00000 0.05624 0.05423 2.66832 D86 -0.52795 0.00056 0.00000 0.05776 0.05479 -0.47316 Item Value Threshold Converged? Maximum Force 0.008588 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.530425 0.001800 NO RMS Displacement 0.130594 0.001200 NO Predicted change in Energy=-4.205888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.354834 1.034495 -0.169378 2 6 0 -3.222569 0.326797 0.462717 3 6 0 -2.482118 2.597132 -0.832851 4 6 0 -3.945347 2.311839 -0.875885 5 6 0 -1.938472 0.395025 -0.138978 6 6 0 -1.565445 1.555941 -0.781027 7 8 0 -0.560163 2.291182 2.312004 8 6 0 -2.858748 1.858336 1.951893 9 6 0 -2.556301 3.024651 1.275830 10 6 0 -1.590841 1.372481 2.581531 11 6 0 -1.097591 3.298200 1.484364 12 8 0 -0.327992 4.166952 1.103530 13 8 0 -1.291099 0.407122 3.264901 14 1 0 -3.813512 1.567255 2.395423 15 1 0 -3.198465 3.886394 1.068679 16 1 0 -4.813653 0.330631 -0.919696 17 1 0 -5.152924 1.254539 0.588068 18 1 0 -4.245955 2.237198 -1.958281 19 1 0 -4.505040 3.183233 -0.444361 20 1 0 -3.486967 -0.499379 1.140600 21 1 0 -2.198756 3.592462 -1.212385 22 1 0 -0.531780 1.712809 -1.127659 23 1 0 -1.208860 -0.409180 0.037793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477296 0.000000 3 C 2.527666 2.716833 0.000000 4 C 1.516060 2.500930 1.491403 0.000000 5 C 2.499730 1.419717 2.371979 2.871368 0.000000 6 C 2.902880 2.409098 1.388183 2.498862 1.378079 7 O 4.704896 3.790393 3.698328 4.650004 3.391528 8 C 2.723376 2.166938 2.905592 3.063117 2.712919 9 C 3.046977 2.895424 2.152862 2.658463 3.049317 10 C 3.914256 2.871475 3.735258 4.287169 2.911605 11 C 4.297540 3.793221 2.788888 3.827976 3.430852 12 O 5.258140 4.851392 3.294566 4.521591 4.285430 13 O 4.644819 3.404301 4.796482 5.274380 3.464915 14 H 2.674896 2.371350 3.640743 3.357565 3.363494 15 H 3.317122 3.610886 2.406484 2.611204 3.903291 16 H 1.126462 2.107754 3.252787 2.163575 2.979989 17 H 1.122093 2.145388 3.309800 2.172391 3.405887 18 H 2.158361 3.249335 2.123032 1.125841 3.468132 19 H 2.171463 3.259869 2.141648 1.121961 3.801925 20 H 2.195907 1.100909 3.806916 3.489881 2.198890 21 H 3.504245 3.810345 1.102281 2.191760 3.382833 22 H 3.999269 3.419162 2.161656 3.474863 2.166293 23 H 3.467603 2.185692 3.378922 3.965742 1.100149 6 7 8 9 10 6 C 0.000000 7 O 3.334368 0.000000 8 C 3.038573 2.366544 0.000000 9 C 2.714694 2.365629 1.381602 0.000000 10 C 3.367655 1.406752 1.496693 2.316599 0.000000 11 C 2.895919 1.409930 2.322383 1.498716 2.270564 12 O 3.449670 2.243397 3.529044 2.509960 3.404165 13 O 4.214805 2.234270 2.507497 3.522584 1.220147 14 H 3.891499 3.333963 1.092255 2.226672 2.238937 15 H 3.393991 3.324334 2.237966 1.094480 3.345584 16 H 3.474402 5.690327 3.794938 4.144118 4.871403 17 H 3.851658 5.013984 2.736390 3.216950 4.083656 18 H 3.005856 5.641215 4.166213 3.732893 5.329846 19 H 3.376780 4.894421 3.194943 2.604187 4.574648 20 H 3.407233 4.210178 2.571318 3.647357 3.029098 21 H 2.175907 4.098736 3.668165 2.577104 4.437530 22 H 1.101465 3.488066 3.862589 3.405345 3.872405 23 H 2.158545 3.589540 3.395223 3.890955 3.129031 11 12 13 14 15 11 C 0.000000 12 O 1.221494 0.000000 13 O 3.400895 4.442457 0.000000 14 H 3.347002 4.536106 2.909376 0.000000 15 H 2.220910 2.884362 4.535060 2.741703 0.000000 16 H 5.328704 6.239548 5.470383 3.676892 4.382455 17 H 4.628782 5.659313 4.774646 2.271200 3.313239 18 H 4.784321 5.333767 6.273913 4.426123 3.602717 19 H 3.917130 4.561951 5.638691 3.339756 2.119166 20 H 4.499877 5.635170 3.186885 2.439710 4.395840 21 H 2.927731 3.032039 5.569230 4.441304 2.507802 22 H 3.107454 3.323034 4.644993 4.816955 4.081616 23 H 3.981157 4.780451 3.329766 4.030996 4.844916 16 17 18 19 20 16 H 0.000000 17 H 1.800573 0.000000 18 H 2.244089 2.876127 0.000000 19 H 2.908354 2.281561 1.803902 0.000000 20 H 2.587244 2.481317 4.203329 4.136448 0.000000 21 H 4.190811 4.175479 2.565955 2.465011 4.892769 22 H 4.504232 4.950627 3.841877 4.291369 4.332656 23 H 3.802452 4.315832 4.495728 4.899256 2.532606 21 22 23 21 H 0.000000 22 H 2.513779 0.000000 23 H 4.307665 2.513871 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407708 0.713764 -0.549406 2 6 0 -1.349647 1.364159 0.250531 3 6 0 -1.255938 -1.349288 0.348560 4 6 0 -2.344149 -0.800477 -0.511027 5 6 0 -0.881674 0.728167 1.430409 6 6 0 -0.823277 -0.648218 1.465860 7 8 0 2.184692 -0.003500 0.179598 8 6 0 0.273992 0.704498 -1.023936 9 6 0 0.261746 -0.677049 -1.022405 10 6 0 1.471102 1.135469 -0.235723 11 6 0 1.460064 -1.135038 -0.247531 12 8 0 1.907221 -2.226902 0.068590 13 8 0 1.942172 2.215399 0.081457 14 1 0 -0.129150 1.379023 -1.782563 15 1 0 -0.131929 -1.362677 -1.779254 16 1 0 -3.398462 1.050492 -0.132350 17 1 0 -2.373033 1.071890 -1.612249 18 1 0 -3.322046 -1.192219 -0.113820 19 1 0 -2.232908 -1.204561 -1.551766 20 1 0 -1.235937 2.450065 0.109546 21 1 0 -1.111132 -2.438692 0.263398 22 1 0 -0.327984 -1.180034 2.293557 23 1 0 -0.437166 1.330814 2.236359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569580 0.8628982 0.6553370 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 469.0954155573 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) = -0.482656575790E-01 A.U. after 15 cycles Convg = 0.9765D-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 6 -0.005665560 0.000609561 -0.002350435 2 6 0.029210174 0.000240882 -0.006659025 3 6 -0.008965548 0.007098023 0.000189745 4 6 -0.001285914 0.003157239 -0.005502850 5 6 -0.024373655 -0.021142252 0.021013561 6 6 0.005662832 0.010579292 -0.010115810 7 8 -0.000040488 0.001027512 -0.003893415 8 6 -0.003703303 -0.025883698 0.012762424 9 6 0.015115558 0.029512788 -0.011461741 10 6 -0.002486168 -0.000426240 0.002377258 11 6 0.000178484 0.000643294 -0.000422012 12 8 -0.001641917 -0.002482550 0.002294790 13 8 0.000064744 -0.000491321 0.000155925 14 1 -0.001820178 0.001226555 0.000338014 15 1 -0.003039892 -0.002091836 0.000548153 16 1 -0.000887993 -0.000387494 -0.000359297 17 1 -0.000527689 -0.000058453 0.000594008 18 1 -0.000052042 0.000725436 -0.000576422 19 1 -0.001854628 0.000520398 -0.001057303 20 1 0.002777942 -0.001026087 -0.000385079 21 1 0.002844285 -0.000118813 0.001043068 22 1 0.000501346 -0.000931340 0.000513251 23 1 -0.000010388 -0.000300895 0.000953192 ------------------------------------------------------------------- Cartesian Forces: Max 0.029512788 RMS 0.008516555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023965967 RMS 0.003656699 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07398 -0.00422 0.00187 0.00793 0.00915 Eigenvalues --- 0.01106 0.01252 0.01570 0.01720 0.01802 Eigenvalues --- 0.02085 0.02524 0.02825 0.03169 0.03254 Eigenvalues --- 0.03462 0.03629 0.03741 0.03855 0.03944 Eigenvalues --- 0.04174 0.04517 0.04855 0.05163 0.05641 Eigenvalues --- 0.06079 0.06714 0.06937 0.07343 0.08124 Eigenvalues --- 0.08390 0.08644 0.09606 0.10047 0.11414 Eigenvalues --- 0.11793 0.12929 0.16152 0.18627 0.21283 Eigenvalues --- 0.24271 0.25714 0.27987 0.29517 0.32563 Eigenvalues --- 0.35276 0.39215 0.39682 0.39750 0.40122 Eigenvalues --- 0.40371 0.40458 0.40555 0.40986 0.42587 Eigenvalues --- 0.43915 0.46093 0.49173 0.53431 0.64799 Eigenvalues --- 0.86103 0.94784 1.16100 Eigenvectors required to have negative eigenvalues: R10 R6 R19 R14 D73 1 -0.57300 -0.55659 0.18952 -0.18918 -0.15549 D20 D79 D80 A39 R9 1 0.12996 0.12321 0.11764 0.11471 0.11453 RFO step: Lambda0=5.962924091D-06 Lambda=-1.18804695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.08365093 RMS(Int)= 0.00369344 Iteration 2 RMS(Cart)= 0.00400224 RMS(Int)= 0.00102543 Iteration 3 RMS(Cart)= 0.00001389 RMS(Int)= 0.00102529 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00102529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79169 0.01215 0.00000 0.04959 0.04980 2.84148 R2 2.86494 0.00752 0.00000 0.01289 0.01364 2.87858 R3 2.12870 0.00084 0.00000 -0.00105 -0.00105 2.12765 R4 2.12045 0.00076 0.00000 -0.00036 -0.00036 2.12008 R5 2.68288 -0.02384 0.00000 -0.13174 -0.13215 2.55073 R6 4.09492 0.00005 0.00000 -0.05974 -0.06116 4.03376 R7 2.08042 -0.00013 0.00000 0.00428 0.00428 2.08469 R8 2.81834 0.00283 0.00000 -0.01396 -0.01356 2.80478 R9 2.62329 0.00649 0.00000 0.01788 0.01726 2.64055 R10 4.06832 0.00107 0.00000 0.08204 0.08360 4.15191 R11 2.08301 0.00026 0.00000 -0.00024 -0.00024 2.08277 R12 2.12753 0.00052 0.00000 -0.00045 -0.00045 2.12708 R13 2.12020 0.00092 0.00000 0.00027 0.00027 2.12047 R14 2.60419 0.01940 0.00000 0.06578 0.06473 2.66892 R15 2.07898 0.00037 0.00000 0.00086 0.00086 2.07984 R16 2.08147 0.00018 0.00000 -0.00244 -0.00244 2.07903 R17 2.65838 0.00331 0.00000 0.00417 0.00454 2.66292 R18 2.66438 0.00107 0.00000 -0.00094 -0.00073 2.66365 R19 2.61085 0.02397 0.00000 0.09731 0.09729 2.70814 R20 2.82834 -0.00262 0.00000 -0.00881 -0.00884 2.81950 R21 2.06406 0.00140 0.00000 0.00195 0.00195 2.06601 R22 2.83216 -0.00269 0.00000 -0.01214 -0.01232 2.81984 R23 2.06827 0.00003 0.00000 -0.00990 -0.00990 2.05837 R24 2.30574 0.00049 0.00000 0.00131 0.00131 2.30706 R25 2.30829 -0.00352 0.00000 -0.00271 -0.00271 2.30558 A1 1.97795 0.00313 0.00000 0.02286 0.02127 1.99923 A2 1.87323 -0.00157 0.00000 -0.00679 -0.00645 1.86679 A3 1.92863 -0.00029 0.00000 -0.01681 -0.01626 1.91238 A4 1.90294 -0.00036 0.00000 -0.00427 -0.00400 1.89893 A5 1.91927 -0.00139 0.00000 -0.00110 -0.00032 1.91895 A6 1.85715 0.00030 0.00000 0.00510 0.00478 1.86194 A7 2.08159 0.00081 0.00000 0.03138 0.03181 2.11340 A8 1.65504 0.00010 0.00000 0.01739 0.01672 1.67176 A9 2.02516 0.00158 0.00000 -0.03476 -0.03424 1.99092 A10 1.67642 0.00203 0.00000 -0.01174 -0.01339 1.66303 A11 2.11093 -0.00280 0.00000 0.00516 0.00448 2.11541 A12 1.71890 -0.00103 0.00000 -0.00905 -0.00739 1.71151 A13 2.10072 -0.00262 0.00000 -0.00936 -0.00974 2.09098 A14 1.60324 0.00496 0.00000 0.03525 0.03375 1.63700 A15 1.99875 0.00175 0.00000 0.03016 0.03091 2.02966 A16 1.70634 -0.00304 0.00000 -0.01208 -0.01063 1.69572 A17 2.11808 0.00071 0.00000 -0.02433 -0.02481 2.09326 A18 1.73838 -0.00126 0.00000 -0.01048 -0.01117 1.72720 A19 1.99624 -0.00317 0.00000 -0.03498 -0.03616 1.96008 A20 1.89658 0.00077 0.00000 0.01614 0.01609 1.91267 A21 1.91814 0.00123 0.00000 0.00408 0.00497 1.92311 A22 1.87799 0.00121 0.00000 0.00504 0.00558 1.88357 A23 1.90685 0.00117 0.00000 0.02012 0.02037 1.92722 A24 1.86301 -0.00112 0.00000 -0.00902 -0.00933 1.85368 A25 2.07461 0.00038 0.00000 -0.02954 -0.03005 2.04456 A26 2.09049 -0.00092 0.00000 0.03649 0.03678 2.12727 A27 2.10731 0.00063 0.00000 -0.00482 -0.00486 2.10245 A28 2.06065 0.00074 0.00000 0.02238 0.02184 2.08248 A29 2.09570 0.00079 0.00000 0.00794 0.00816 2.10385 A30 2.11837 -0.00160 0.00000 -0.03198 -0.03184 2.08653 A31 1.87511 0.00560 0.00000 0.01452 0.01470 1.88980 A32 1.87247 0.00015 0.00000 0.02754 0.02623 1.89869 A33 1.77410 -0.00080 0.00000 0.04126 0.04176 1.81586 A34 1.51471 0.00154 0.00000 0.00193 0.00328 1.51800 A35 1.86967 -0.00079 0.00000 -0.02372 -0.02349 1.84618 A36 2.23322 -0.00093 0.00000 -0.03427 -0.03538 2.19784 A37 2.07506 0.00128 0.00000 0.02696 0.02513 2.10019 A38 1.89568 -0.00278 0.00000 -0.06163 -0.06279 1.83289 A39 1.71024 0.00396 0.00000 -0.00525 -0.00504 1.70520 A40 1.56198 -0.00003 0.00000 0.03319 0.02902 1.59100 A41 1.87451 -0.00292 0.00000 -0.00063 -0.00064 1.87386 A42 2.25085 -0.00009 0.00000 -0.07845 -0.08042 2.17043 A43 2.04170 0.00295 0.00000 0.10302 0.10419 2.14589 A44 1.90506 -0.00189 0.00000 0.01028 0.01012 1.91518 A45 2.03087 0.00105 0.00000 -0.00762 -0.00758 2.02329 A46 2.34697 0.00085 0.00000 -0.00236 -0.00232 2.34465 A47 1.89897 0.00004 0.00000 -0.00073 -0.00106 1.89790 A48 2.03850 -0.00120 0.00000 -0.00359 -0.00343 2.03506 A49 2.34572 0.00116 0.00000 0.00432 0.00448 2.35020 D1 -0.56656 -0.00187 0.00000 0.05063 0.05162 -0.51494 D2 1.17366 0.00069 0.00000 0.05284 0.05221 1.22587 D3 2.95200 -0.00012 0.00000 0.04504 0.04567 2.99767 D4 1.53540 -0.00146 0.00000 0.05471 0.05528 1.59068 D5 -3.00757 0.00110 0.00000 0.05692 0.05586 -2.95171 D6 -1.22923 0.00028 0.00000 0.04912 0.04932 -1.17990 D7 -2.72965 -0.00214 0.00000 0.04811 0.04901 -2.68064 D8 -0.98943 0.00042 0.00000 0.05032 0.04959 -0.93984 D9 0.78891 -0.00039 0.00000 0.04252 0.04305 0.83196 D10 0.02615 -0.00107 0.00000 -0.08841 -0.08850 -0.06236 D11 2.12457 -0.00104 0.00000 -0.09324 -0.09370 2.03087 D12 -2.12589 -0.00126 0.00000 -0.09256 -0.09279 -2.21868 D13 -2.05888 -0.00085 0.00000 -0.09152 -0.09122 -2.15010 D14 0.03954 -0.00082 0.00000 -0.09635 -0.09642 -0.05687 D15 2.07227 -0.00103 0.00000 -0.09566 -0.09551 1.97676 D16 2.19434 -0.00023 0.00000 -0.09458 -0.09450 2.09984 D17 -1.99042 -0.00020 0.00000 -0.09941 -0.09969 -2.09011 D18 0.04230 -0.00041 0.00000 -0.09872 -0.09878 -0.05648 D19 0.59786 -0.00043 0.00000 -0.02342 -0.02237 0.57549 D20 -2.69972 0.00022 0.00000 -0.00858 -0.00887 -2.70859 D21 -1.13000 -0.00189 0.00000 -0.04294 -0.04017 -1.17016 D22 1.85561 -0.00124 0.00000 -0.02810 -0.02667 1.82894 D23 -2.93965 -0.00125 0.00000 -0.02590 -0.02384 -2.96350 D24 0.04595 -0.00060 0.00000 -0.01107 -0.01035 0.03560 D25 -1.05293 0.00046 0.00000 0.09849 0.10056 -0.95237 D26 -3.01245 0.00162 0.00000 0.09768 0.09825 -2.91419 D27 1.19640 0.00003 0.00000 0.06769 0.06885 1.26525 D28 1.04413 0.00162 0.00000 0.13155 0.13360 1.17773 D29 -0.91538 0.00278 0.00000 0.13075 0.13129 -0.78409 D30 -2.98972 0.00120 0.00000 0.10076 0.10188 -2.88783 D31 -3.09940 -0.00101 0.00000 0.13201 0.13350 -2.96589 D32 1.22428 0.00015 0.00000 0.13121 0.13119 1.35547 D33 -0.85006 -0.00143 0.00000 0.10122 0.10179 -0.74827 D34 0.52624 -0.00078 0.00000 0.05419 0.05401 0.58025 D35 -1.58251 -0.00060 0.00000 0.05245 0.05270 -1.52981 D36 2.68435 -0.00054 0.00000 0.04995 0.04992 2.73427 D37 -1.22118 0.00015 0.00000 0.04840 0.04774 -1.17344 D38 2.95325 0.00033 0.00000 0.04666 0.04643 2.99968 D39 0.93693 0.00039 0.00000 0.04415 0.04365 0.98058 D40 -2.99153 -0.00101 0.00000 0.03957 0.03891 -2.95262 D41 1.18290 -0.00083 0.00000 0.03783 0.03760 1.22050 D42 -0.83342 -0.00077 0.00000 0.03532 0.03482 -0.79860 D43 -0.54495 -0.00184 0.00000 -0.02578 -0.02649 -0.57144 D44 2.73421 -0.00117 0.00000 -0.00980 -0.00952 2.72470 D45 1.14396 0.00161 0.00000 0.00646 0.00472 1.14868 D46 -1.86006 0.00228 0.00000 0.02245 0.02169 -1.83837 D47 2.99880 -0.00175 0.00000 -0.02219 -0.02306 2.97574 D48 -0.00522 -0.00108 0.00000 -0.00621 -0.00609 -0.01131 D49 1.16662 -0.00094 0.00000 0.09645 0.09443 1.26104 D50 3.11205 -0.00327 0.00000 0.07611 0.07532 -3.09581 D51 -1.12580 -0.00004 0.00000 0.18509 0.18520 -0.94061 D52 -0.94500 0.00120 0.00000 0.10111 0.09964 -0.84536 D53 1.00043 -0.00112 0.00000 0.08078 0.08053 1.08096 D54 3.04576 0.00210 0.00000 0.18976 0.19041 -3.04702 D55 -3.10502 0.00170 0.00000 0.13316 0.13149 -2.97353 D56 -1.15959 -0.00063 0.00000 0.11282 0.11238 -1.04720 D57 0.88574 0.00260 0.00000 0.22180 0.22226 1.10800 D58 -0.02448 0.00054 0.00000 -0.00281 -0.00308 -0.02756 D59 2.97766 0.00006 0.00000 -0.01563 -0.01661 2.96105 D60 -3.00853 0.00002 0.00000 -0.02157 -0.02026 -3.02880 D61 -0.00639 -0.00046 0.00000 -0.03439 -0.03380 -0.04019 D62 -0.05249 0.00076 0.00000 -0.00634 -0.00699 -0.05948 D63 3.11104 0.00012 0.00000 -0.01809 -0.01827 3.09278 D64 0.04503 -0.00048 0.00000 -0.00088 -0.00071 0.04432 D65 -3.09666 -0.00021 0.00000 0.00413 0.00510 -3.09155 D66 -0.07231 0.00370 0.00000 -0.09076 -0.09015 -0.16247 D67 -1.90536 0.00163 0.00000 -0.05896 -0.05921 -1.96457 D68 1.76196 0.00103 0.00000 -0.14581 -0.14336 1.61860 D69 1.82119 0.00252 0.00000 -0.04247 -0.04199 1.77920 D70 -0.01186 0.00045 0.00000 -0.01068 -0.01104 -0.02290 D71 -2.62772 -0.00016 0.00000 -0.09753 -0.09519 -2.72291 D72 -1.81217 0.00193 0.00000 -0.10123 -0.09969 -1.91186 D73 2.63797 -0.00014 0.00000 -0.06943 -0.06874 2.56922 D74 0.02211 -0.00075 0.00000 -0.15628 -0.15289 -0.13079 D75 2.00197 -0.00139 0.00000 0.04964 0.04858 2.05055 D76 -1.16718 -0.00059 0.00000 0.06436 0.06272 -1.10445 D77 0.04035 -0.00094 0.00000 0.01030 0.01077 0.05112 D78 -3.12880 -0.00015 0.00000 0.02502 0.02490 -3.10389 D79 -2.66200 0.00025 0.00000 0.08138 0.08357 -2.57844 D80 0.45204 0.00105 0.00000 0.09610 0.09770 0.54974 D81 -1.98257 0.00235 0.00000 0.07699 0.07793 -1.90464 D82 1.15915 0.00201 0.00000 0.07074 0.07061 1.22976 D83 -0.02006 0.00009 0.00000 0.00786 0.00797 -0.01209 D84 3.12166 -0.00025 0.00000 0.00161 0.00065 3.12231 D85 2.66832 -0.00017 0.00000 0.02432 0.02725 2.69557 D86 -0.47316 -0.00051 0.00000 0.01807 0.01994 -0.45322 Item Value Threshold Converged? Maximum Force 0.023966 0.000450 NO RMS Force 0.003657 0.000300 NO Maximum Displacement 0.361232 0.001800 NO RMS Displacement 0.083828 0.001200 NO Predicted change in Energy=-9.283027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.364425 1.088795 -0.181120 2 6 0 -3.237912 0.326009 0.459257 3 6 0 -2.474149 2.587412 -0.829523 4 6 0 -3.931862 2.333352 -0.945539 5 6 0 -1.999002 0.331990 -0.076462 6 6 0 -1.587134 1.511944 -0.734306 7 8 0 -0.531888 2.363851 2.272073 8 6 0 -2.812027 1.787273 1.955835 9 6 0 -2.577221 3.048049 1.316271 10 6 0 -1.494140 1.362667 2.511700 11 6 0 -1.138251 3.388149 1.517120 12 8 0 -0.420148 4.313652 1.176063 13 8 0 -1.099943 0.376745 3.114212 14 1 0 -3.741532 1.477227 2.440778 15 1 0 -3.344885 3.800519 1.140401 16 1 0 -4.874517 0.383388 -0.895173 17 1 0 -5.123513 1.362828 0.598207 18 1 0 -4.176034 2.209501 -2.037337 19 1 0 -4.514050 3.225744 -0.593665 20 1 0 -3.567919 -0.487730 1.127022 21 1 0 -2.117869 3.563256 -1.197680 22 1 0 -0.534899 1.626857 -1.034269 23 1 0 -1.284113 -0.485363 0.102966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503648 0.000000 3 C 2.497884 2.712606 0.000000 4 C 1.523276 2.546457 1.484228 0.000000 5 C 2.485746 1.349788 2.424828 2.914908 0.000000 6 C 2.863288 2.357139 1.397317 2.493407 1.412333 7 O 4.725703 3.842092 3.666368 4.681216 3.434604 8 C 2.732103 2.134576 2.917636 3.157562 2.628515 9 C 3.045481 2.929247 2.197098 2.731597 3.106608 10 C 3.945228 2.885814 3.691096 4.340186 2.831212 11 C 4.310365 3.860615 2.816476 3.870600 3.552535 12 O 5.272474 4.935069 3.349806 4.555757 4.462649 13 O 4.692874 3.409145 4.725308 5.322561 3.315224 14 H 2.722724 2.346351 3.678809 3.498044 3.268712 15 H 3.184231 3.542262 2.471924 2.616918 3.914441 16 H 1.125906 2.125147 3.259417 2.166448 2.990237 17 H 1.121900 2.156339 3.249177 2.178325 3.358627 18 H 2.176469 3.265057 2.120859 1.125603 3.479877 19 H 2.181544 3.338509 2.150417 1.122106 3.868692 20 H 2.197974 1.103171 3.805378 3.519442 2.140518 21 H 3.493332 3.805221 1.102155 2.206084 3.422329 22 H 3.960132 3.350985 2.173770 3.470787 2.176619 23 H 3.470879 2.145366 3.424568 4.006880 1.100603 6 7 8 9 10 6 C 0.000000 7 O 3.298122 0.000000 8 C 2.968674 2.373075 0.000000 9 C 2.746772 2.359041 1.433084 0.000000 10 C 3.250767 1.409155 1.492014 2.332944 0.000000 11 C 2.964888 1.409545 2.357286 1.492194 2.284386 12 O 3.586215 2.239520 3.565350 2.504871 3.412580 13 O 4.041921 2.231698 2.502531 3.542712 1.220842 14 H 3.837160 3.334124 1.093287 2.255574 2.251428 15 H 3.441190 3.355243 2.236521 1.089242 3.353929 16 H 3.479426 5.728186 3.788536 4.155535 4.898237 17 H 3.782037 4.988677 2.714088 3.136748 4.102902 18 H 2.981087 5.645763 4.240779 3.808681 5.348216 19 H 3.394662 4.981258 3.386152 2.725938 4.715316 20 H 3.374426 4.319739 2.536522 3.676823 3.105135 21 H 2.168934 3.999138 3.685190 2.606990 4.357881 22 H 1.100173 3.387487 3.761883 3.422850 3.682911 23 H 2.186796 3.659083 3.306436 3.953382 3.043242 11 12 13 14 15 11 C 0.000000 12 O 1.220061 0.000000 13 O 3.408918 4.440471 0.000000 14 H 3.358844 4.547131 2.939825 0.000000 15 H 2.276225 2.969624 4.545099 2.691838 0.000000 16 H 5.367255 6.291137 5.506598 3.688998 4.261469 17 H 4.563840 5.582377 4.846830 2.306085 3.065914 18 H 4.821981 5.372157 6.273738 4.558347 3.649680 19 H 3.984697 4.590808 5.789757 3.586355 2.168939 20 H 4.591067 5.741441 3.284379 2.370053 4.294066 21 H 2.891445 3.013306 5.457329 4.497352 2.651129 22 H 3.158444 3.481035 4.369433 4.730838 4.165335 23 H 4.126160 4.992847 3.137635 3.918678 4.867425 16 17 18 19 20 16 H 0.000000 17 H 1.803188 0.000000 18 H 2.264311 2.925861 0.000000 19 H 2.880943 2.294005 1.797552 0.000000 20 H 2.560336 2.474689 4.202146 4.200693 0.000000 21 H 4.219263 4.135334 2.602637 2.494079 4.890539 22 H 4.516397 4.877506 3.821451 4.310941 4.282741 23 H 3.826488 4.289763 4.495152 4.968914 2.502892 21 22 23 21 H 0.000000 22 H 2.506419 0.000000 23 H 4.333375 2.513184 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441421 0.531236 -0.624284 2 6 0 -1.416062 1.350066 0.109959 3 6 0 -1.203169 -1.326475 0.496012 4 6 0 -2.353205 -0.968275 -0.371191 5 6 0 -0.920860 0.944315 1.298264 6 6 0 -0.790624 -0.447351 1.500722 7 8 0 2.189568 0.024312 0.168958 8 6 0 0.254988 0.681889 -1.037888 9 6 0 0.295093 -0.750235 -1.004121 10 6 0 1.438985 1.139502 -0.253766 11 6 0 1.510975 -1.143662 -0.233739 12 8 0 2.005126 -2.206668 0.104468 13 8 0 1.876850 2.231825 0.071132 14 1 0 -0.135728 1.293587 -1.855473 15 1 0 -0.169407 -1.395906 -1.748297 16 1 0 -3.453076 0.896509 -0.291426 17 1 0 -2.370187 0.738534 -1.724563 18 1 0 -3.293443 -1.321132 0.137167 19 1 0 -2.296773 -1.522684 -1.345135 20 1 0 -1.392437 2.412439 -0.186339 21 1 0 -0.965300 -2.399920 0.572694 22 1 0 -0.237718 -0.818866 2.376309 23 1 0 -0.506492 1.655621 2.028790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587368 0.8566041 0.6473456 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 468.3226898519 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) = -0.464653485087E-01 A.U. after 15 cycles Convg = 0.9135D-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 6 0.000882148 -0.002834669 0.001587284 2 6 -0.052474418 -0.000856545 0.014811647 3 6 0.010171153 -0.007845054 -0.000193032 4 6 -0.001648925 -0.003183145 0.003302685 5 6 0.043162796 0.013372158 -0.026506147 6 6 -0.002266774 0.000964462 -0.001354071 7 8 -0.000992801 -0.000702736 -0.002697517 8 6 0.008673617 0.029260818 -0.004206815 9 6 -0.000142047 -0.026399297 0.010925076 10 6 -0.001012528 -0.000032490 0.001840631 11 6 -0.009252309 -0.004534076 -0.000427283 12 8 0.000301597 0.000098615 0.001020611 13 8 0.000056427 0.000443527 0.000455102 14 1 0.000028954 0.000798637 -0.000383585 15 1 0.001885010 0.002080615 -0.001493775 16 1 -0.000026094 -0.000101989 0.000447230 17 1 0.000210395 0.000186950 0.000145570 18 1 0.000133082 -0.000584306 -0.000126408 19 1 -0.000457832 -0.000024499 0.000022948 20 1 0.000252626 -0.001721355 0.000510653 21 1 0.000590491 0.000207018 0.001376802 22 1 0.000033925 0.000406560 0.000225371 23 1 0.001891505 0.001000801 0.000717024 ------------------------------------------------------------------- Cartesian Forces: Max 0.052474418 RMS 0.010656223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046239415 RMS 0.004754105 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07394 -0.01674 0.00290 0.00792 0.00919 Eigenvalues --- 0.01108 0.01263 0.01578 0.01720 0.01800 Eigenvalues --- 0.02117 0.02533 0.02830 0.03246 0.03318 Eigenvalues --- 0.03498 0.03649 0.03765 0.03896 0.03994 Eigenvalues --- 0.04177 0.04530 0.04853 0.05214 0.05810 Eigenvalues --- 0.06109 0.06738 0.06944 0.07337 0.08139 Eigenvalues --- 0.08401 0.08793 0.09586 0.10044 0.11457 Eigenvalues --- 0.11949 0.12976 0.16114 0.18646 0.21546 Eigenvalues --- 0.24283 0.26131 0.29458 0.31815 0.33611 Eigenvalues --- 0.35552 0.39219 0.39689 0.39793 0.40122 Eigenvalues --- 0.40373 0.40462 0.40559 0.41159 0.42628 Eigenvalues --- 0.43948 0.46080 0.49317 0.53548 0.64803 Eigenvalues --- 0.86154 0.94787 1.16132 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D73 1 -0.57602 -0.55537 -0.18926 0.18532 -0.15008 D20 D79 R9 D80 R5 1 0.12984 0.11956 0.11659 0.11356 0.11166 RFO step: Lambda0=7.311351455D-05 Lambda=-2.09985890D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.978 Iteration 1 RMS(Cart)= 0.07307937 RMS(Int)= 0.00275159 Iteration 2 RMS(Cart)= 0.00351660 RMS(Int)= 0.00082802 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00082801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84148 -0.00831 0.00000 -0.03407 -0.03435 2.80714 R2 2.87858 -0.00216 0.00000 0.00394 0.00343 2.88201 R3 2.12765 -0.00021 0.00000 -0.00065 -0.00065 2.12700 R4 2.12008 0.00000 0.00000 0.00274 0.00274 2.12283 R5 2.55073 0.04624 0.00000 0.21505 0.21553 2.76626 R6 4.03376 0.00596 0.00000 0.03998 0.03900 4.07277 R7 2.08469 0.00150 0.00000 -0.00320 -0.00320 2.08149 R8 2.80478 0.00568 0.00000 0.00403 0.00382 2.80861 R9 2.64055 -0.00767 0.00000 -0.01626 -0.01576 2.62479 R10 4.15191 0.00168 0.00000 -0.01661 -0.01604 4.13587 R11 2.08277 -0.00009 0.00000 0.00286 0.00286 2.08563 R12 2.12708 0.00016 0.00000 0.00123 0.00123 2.12831 R13 2.12047 0.00023 0.00000 -0.00088 -0.00088 2.11959 R14 2.66892 -0.01111 0.00000 -0.06972 -0.06861 2.60031 R15 2.07984 0.00060 0.00000 -0.00320 -0.00320 2.07664 R16 2.07903 0.00001 0.00000 0.00173 0.00173 2.08075 R17 2.66292 -0.00448 0.00000 -0.00317 -0.00296 2.65996 R18 2.66365 -0.00353 0.00000 -0.00421 -0.00396 2.65969 R19 2.70814 -0.02173 0.00000 -0.08213 -0.08279 2.62535 R20 2.81950 -0.00075 0.00000 0.00644 0.00630 2.82580 R21 2.06601 -0.00042 0.00000 0.00492 0.00492 2.07093 R22 2.81984 -0.00804 0.00000 -0.01260 -0.01266 2.80718 R23 2.05837 0.00035 0.00000 0.00430 0.00430 2.06267 R24 2.30706 -0.00012 0.00000 -0.00128 -0.00128 2.30578 R25 2.30558 -0.00003 0.00000 0.00022 0.00022 2.30580 A1 1.99923 -0.00388 0.00000 -0.01319 -0.01399 1.98524 A2 1.86679 0.00214 0.00000 0.01147 0.01225 1.87904 A3 1.91238 0.00005 0.00000 -0.00067 -0.00104 1.91134 A4 1.89893 0.00106 0.00000 0.00987 0.01050 1.90943 A5 1.91895 0.00143 0.00000 -0.00415 -0.00433 1.91462 A6 1.86194 -0.00057 0.00000 -0.00209 -0.00220 1.85974 A7 2.11340 -0.00227 0.00000 -0.01981 -0.01947 2.09393 A8 1.67176 0.00204 0.00000 0.03049 0.02915 1.70091 A9 1.99092 -0.00029 0.00000 0.02989 0.02903 2.01995 A10 1.66303 -0.00359 0.00000 -0.03116 -0.03184 1.63119 A11 2.11541 0.00277 0.00000 -0.01554 -0.01492 2.10049 A12 1.71151 0.00116 0.00000 0.01750 0.01784 1.72935 A13 2.09098 0.00464 0.00000 0.01814 0.01686 2.10784 A14 1.63700 -0.00510 0.00000 0.00419 0.00411 1.64110 A15 2.02966 -0.00001 0.00000 0.01804 0.01807 2.04773 A16 1.69572 0.00344 0.00000 0.03432 0.03356 1.72928 A17 2.09326 -0.00447 0.00000 -0.04484 -0.04385 2.04941 A18 1.72720 0.00135 0.00000 -0.01536 -0.01467 1.71254 A19 1.96008 0.00453 0.00000 0.00177 0.00044 1.96052 A20 1.91267 0.00060 0.00000 0.00665 0.00804 1.92071 A21 1.92311 -0.00368 0.00000 -0.01049 -0.01109 1.91202 A22 1.88357 -0.00262 0.00000 -0.01068 -0.01083 1.87275 A23 1.92722 0.00017 0.00000 0.01337 0.01437 1.94159 A24 1.85368 0.00083 0.00000 -0.00071 -0.00086 1.85281 A25 2.04456 -0.00267 0.00000 0.00163 0.00059 2.04515 A26 2.12727 0.00280 0.00000 -0.01986 -0.01930 2.10797 A27 2.10245 -0.00031 0.00000 0.01604 0.01641 2.11886 A28 2.08248 -0.00075 0.00000 -0.02345 -0.02455 2.05793 A29 2.10385 -0.00001 0.00000 0.00713 0.00747 2.11133 A30 2.08653 0.00064 0.00000 0.01378 0.01442 2.10095 A31 1.88980 -0.00421 0.00000 -0.01050 -0.01075 1.87905 A32 1.89869 -0.00193 0.00000 -0.04643 -0.04934 1.84936 A33 1.81586 0.00080 0.00000 0.05810 0.05971 1.87557 A34 1.51800 -0.00030 0.00000 0.00724 0.00890 1.52690 A35 1.84618 0.00209 0.00000 0.01692 0.01725 1.86342 A36 2.19784 0.00016 0.00000 0.00316 0.00378 2.20162 A37 2.10019 -0.00157 0.00000 -0.03063 -0.03150 2.06869 A38 1.83289 0.00576 0.00000 0.04149 0.03934 1.87223 A39 1.70520 -0.00487 0.00000 -0.03212 -0.03038 1.67482 A40 1.59100 -0.00039 0.00000 -0.02638 -0.02518 1.56583 A41 1.87386 0.00205 0.00000 0.00517 0.00432 1.87818 A42 2.17043 -0.00120 0.00000 -0.03236 -0.03102 2.13941 A43 2.14589 -0.00117 0.00000 0.03714 0.03661 2.18250 A44 1.91518 -0.00150 0.00000 -0.01440 -0.01492 1.90026 A45 2.02329 0.00047 0.00000 0.00588 0.00606 2.02934 A46 2.34465 0.00104 0.00000 0.00873 0.00891 2.35356 A47 1.89790 0.00160 0.00000 0.00287 0.00246 1.90037 A48 2.03506 -0.00156 0.00000 -0.00976 -0.00957 2.02550 A49 2.35020 -0.00004 0.00000 0.00687 0.00708 2.35727 D1 -0.51494 0.00140 0.00000 0.06747 0.06745 -0.44749 D2 1.22587 -0.00203 0.00000 0.04562 0.04369 1.26956 D3 2.99767 0.00017 0.00000 0.08543 0.08489 3.08256 D4 1.59068 0.00184 0.00000 0.07986 0.08058 1.67126 D5 -2.95171 -0.00160 0.00000 0.05802 0.05683 -2.89488 D6 -1.17990 0.00061 0.00000 0.09783 0.09802 -1.08188 D7 -2.68064 0.00234 0.00000 0.08324 0.08408 -2.59656 D8 -0.93984 -0.00110 0.00000 0.06139 0.06032 -0.87951 D9 0.83196 0.00110 0.00000 0.10120 0.10152 0.93349 D10 -0.06236 0.00203 0.00000 -0.09574 -0.09474 -0.15710 D11 2.03087 0.00207 0.00000 -0.10354 -0.10265 1.92822 D12 -2.21868 0.00128 0.00000 -0.10659 -0.10547 -2.32415 D13 -2.15010 0.00106 0.00000 -0.10891 -0.10873 -2.25883 D14 -0.05687 0.00110 0.00000 -0.11670 -0.11664 -0.17351 D15 1.97676 0.00032 0.00000 -0.11975 -0.11945 1.85730 D16 2.09984 0.00034 0.00000 -0.10975 -0.10966 1.99018 D17 -2.09011 0.00038 0.00000 -0.11754 -0.11758 -2.20769 D18 -0.05648 -0.00040 0.00000 -0.12059 -0.12039 -0.17687 D19 0.57549 0.00085 0.00000 0.01117 0.01042 0.58591 D20 -2.70859 -0.00068 0.00000 -0.00481 -0.00520 -2.71379 D21 -1.17016 0.00114 0.00000 -0.00140 -0.00071 -1.17088 D22 1.82894 -0.00038 0.00000 -0.01738 -0.01633 1.81261 D23 -2.96350 0.00143 0.00000 0.00135 0.00134 -2.96216 D24 0.03560 -0.00010 0.00000 -0.01463 -0.01427 0.02133 D25 -0.95237 -0.00026 0.00000 0.09370 0.09234 -0.86004 D26 -2.91419 -0.00221 0.00000 0.06624 0.06693 -2.84726 D27 1.26525 -0.00058 0.00000 0.09104 0.09087 1.35612 D28 1.17773 -0.00286 0.00000 0.07324 0.07135 1.24908 D29 -0.78409 -0.00481 0.00000 0.04577 0.04594 -0.73815 D30 -2.88783 -0.00317 0.00000 0.07057 0.06988 -2.81796 D31 -2.96589 -0.00059 0.00000 0.05366 0.05211 -2.91378 D32 1.35547 -0.00255 0.00000 0.02619 0.02671 1.38218 D33 -0.74827 -0.00091 0.00000 0.05099 0.05064 -0.69763 D34 0.58025 0.00359 0.00000 0.12625 0.12755 0.70780 D35 -1.52981 0.00178 0.00000 0.12403 0.12452 -1.40529 D36 2.73427 0.00219 0.00000 0.12376 0.12409 2.85836 D37 -1.17344 0.00181 0.00000 0.08061 0.08241 -1.09103 D38 2.99968 0.00000 0.00000 0.07839 0.07938 3.07906 D39 0.98058 0.00041 0.00000 0.07812 0.07895 1.05953 D40 -2.95262 0.00294 0.00000 0.09266 0.09373 -2.85889 D41 1.22050 0.00113 0.00000 0.09044 0.09070 1.31120 D42 -0.79860 0.00154 0.00000 0.09017 0.09027 -0.70833 D43 -0.57144 0.00042 0.00000 -0.04610 -0.04522 -0.61666 D44 2.72470 0.00126 0.00000 -0.02845 -0.02800 2.69669 D45 1.14868 -0.00251 0.00000 -0.01680 -0.01563 1.13304 D46 -1.83837 -0.00167 0.00000 0.00086 0.00159 -1.83679 D47 2.97574 0.00000 0.00000 -0.02606 -0.02532 2.95043 D48 -0.01131 0.00084 0.00000 -0.00840 -0.00810 -0.01941 D49 1.26104 -0.00040 0.00000 0.08515 0.08632 1.34737 D50 -3.09581 0.00155 0.00000 0.08996 0.08946 -3.00635 D51 -0.94061 -0.00026 0.00000 0.11939 0.11995 -0.82066 D52 -0.84536 -0.00471 0.00000 0.06067 0.06259 -0.78277 D53 1.08096 -0.00276 0.00000 0.06548 0.06574 1.14670 D54 -3.04702 -0.00457 0.00000 0.09492 0.09622 -2.95079 D55 -2.97353 -0.00129 0.00000 0.10211 0.10336 -2.87017 D56 -1.04720 0.00066 0.00000 0.10692 0.10650 -0.94070 D57 1.10800 -0.00115 0.00000 0.13635 0.13699 1.24499 D58 -0.02756 0.00015 0.00000 -0.01993 -0.01954 -0.04710 D59 2.96105 -0.00074 0.00000 -0.03796 -0.03725 2.92380 D60 -3.02880 0.00138 0.00000 -0.00111 -0.00074 -3.02954 D61 -0.04019 0.00049 0.00000 -0.01915 -0.01845 -0.05864 D62 -0.05948 0.00092 0.00000 0.00753 0.00724 -0.05224 D63 3.09278 0.00063 0.00000 -0.00901 -0.00944 3.08334 D64 0.04432 -0.00137 0.00000 -0.03813 -0.03710 0.00722 D65 -3.09155 -0.00174 0.00000 -0.03521 -0.03386 -3.12541 D66 -0.16247 -0.00452 0.00000 -0.12195 -0.12084 -0.28331 D67 -1.96457 -0.00208 0.00000 -0.10423 -0.10396 -2.06853 D68 1.61860 -0.00118 0.00000 -0.13799 -0.13741 1.48119 D69 1.77920 -0.00346 0.00000 -0.06775 -0.06693 1.71227 D70 -0.02290 -0.00101 0.00000 -0.05004 -0.05004 -0.07295 D71 -2.72291 -0.00011 0.00000 -0.08380 -0.08349 -2.80641 D72 -1.91186 -0.00265 0.00000 -0.09599 -0.09521 -2.00707 D73 2.56922 -0.00021 0.00000 -0.07828 -0.07832 2.49090 D74 -0.13079 0.00069 0.00000 -0.11204 -0.11177 -0.24256 D75 2.05055 -0.00071 0.00000 0.00817 0.00705 2.05760 D76 -1.10445 -0.00036 0.00000 0.02889 0.02806 -1.07639 D77 0.05112 0.00026 0.00000 0.02841 0.02872 0.07983 D78 -3.10389 0.00061 0.00000 0.04913 0.04974 -3.05416 D79 -2.57844 -0.00106 0.00000 0.04297 0.04256 -2.53588 D80 0.54974 -0.00071 0.00000 0.06369 0.06358 0.61332 D81 -1.90464 -0.00342 0.00000 0.02217 0.02384 -1.88079 D82 1.22976 -0.00295 0.00000 0.01842 0.01964 1.24940 D83 -0.01209 0.00146 0.00000 0.05607 0.05574 0.04365 D84 3.12231 0.00193 0.00000 0.05232 0.05153 -3.10935 D85 2.69557 0.00055 0.00000 0.06776 0.06884 2.76441 D86 -0.45322 0.00101 0.00000 0.06401 0.06463 -0.38858 Item Value Threshold Converged? Maximum Force 0.046239 0.000450 NO RMS Force 0.004754 0.000300 NO Maximum Displacement 0.282064 0.001800 NO RMS Displacement 0.073511 0.001200 NO Predicted change in Energy=-1.524642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.403666 1.142626 -0.166215 2 6 0 -3.321294 0.343722 0.463745 3 6 0 -2.439947 2.556128 -0.801069 4 6 0 -3.897109 2.326854 -0.982864 5 6 0 -1.982377 0.331397 -0.127842 6 6 0 -1.554742 1.487551 -0.739303 7 8 0 -0.519795 2.415023 2.244396 8 6 0 -2.776330 1.765122 1.989388 9 6 0 -2.617060 2.982046 1.338377 10 6 0 -1.429289 1.373339 2.507121 11 6 0 -1.207681 3.411768 1.527300 12 8 0 -0.551240 4.387564 1.202124 13 8 0 -0.976936 0.391112 3.072285 14 1 0 -3.664619 1.439276 2.542329 15 1 0 -3.453889 3.651257 1.130328 16 1 0 -4.992991 0.453391 -0.832953 17 1 0 -5.112585 1.504781 0.626373 18 1 0 -4.072873 2.142703 -2.079969 19 1 0 -4.488467 3.243410 -0.721531 20 1 0 -3.652365 -0.485439 1.108833 21 1 0 -2.036799 3.532276 -1.121519 22 1 0 -0.496857 1.611260 -1.018527 23 1 0 -1.298523 -0.511051 0.046027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485473 0.000000 3 C 2.501444 2.696529 0.000000 4 C 1.525094 2.521320 1.486250 0.000000 5 C 2.553862 1.463840 2.368973 2.894669 0.000000 6 C 2.926392 2.424124 1.388977 2.500086 1.376026 7 O 4.744944 3.912722 3.603019 4.672176 3.479677 8 C 2.771705 2.155215 2.919846 3.225829 2.677423 9 C 2.973083 2.867347 2.188609 2.730561 3.094925 10 C 4.005855 2.969037 3.655754 4.379420 2.886967 11 C 4.269815 3.874457 2.769820 3.835491 3.581667 12 O 5.219498 4.956920 3.306683 4.496169 4.502161 13 O 4.774425 3.507526 4.672319 5.358987 3.354891 14 H 2.823190 2.374578 3.731687 3.642641 3.344719 15 H 2.979317 3.376641 2.440837 2.532996 3.843151 16 H 1.125561 2.118496 3.307651 2.175614 3.094489 17 H 1.123351 2.140848 3.207167 2.177804 3.426934 18 H 2.184499 3.204948 2.114936 1.126252 3.385529 19 H 2.174595 3.342958 2.162202 1.121639 3.887515 20 H 2.200181 1.101478 3.790622 3.513415 2.232812 21 H 3.496440 3.785481 1.103667 2.221041 3.352011 22 H 4.026066 3.432379 2.171557 3.474919 2.153633 23 H 3.524430 2.235335 3.380533 3.983085 1.098910 6 7 8 9 10 6 C 0.000000 7 O 3.291470 0.000000 8 C 3.002512 2.362065 0.000000 9 C 2.771063 2.353912 1.389275 0.000000 10 C 3.250854 1.407589 1.495347 2.316182 0.000000 11 C 2.993418 1.407449 2.320696 1.485497 2.272521 12 O 3.631284 2.231196 3.528174 2.502330 3.399932 13 O 4.008022 2.233963 2.509659 3.522695 1.220166 14 H 3.901668 3.306170 1.095890 2.219689 2.236579 15 H 3.432768 3.373177 2.180498 1.091517 3.344169 16 H 3.591631 5.773002 3.820973 4.093143 4.970148 17 H 3.810986 4.953812 2.717291 2.986119 4.137772 18 H 2.927045 5.603450 4.287571 3.809066 5.349940 19 H 3.419078 5.023276 3.530698 2.795299 4.824928 20 H 3.421742 4.417599 2.570573 3.626017 3.217505 21 H 2.135267 3.857322 3.653421 2.586609 4.265806 22 H 1.101086 3.360539 3.777198 3.453884 3.654617 23 H 2.162592 3.741811 3.337893 3.951004 3.102419 11 12 13 14 15 11 C 0.000000 12 O 1.220177 0.000000 13 O 3.400674 4.432871 0.000000 14 H 3.310219 4.492402 2.933111 0.000000 15 H 2.293554 2.995442 4.531560 2.632681 0.000000 16 H 5.352697 6.272831 5.602094 3.758865 4.055817 17 H 4.438079 5.426582 4.932174 2.402453 2.759094 18 H 4.778310 5.311632 6.260881 4.693306 3.600679 19 H 3.981098 4.528939 5.904193 3.819216 2.160110 20 H 4.619504 5.776836 3.432406 2.399914 4.141510 21 H 2.778166 2.887511 5.345859 4.522635 2.663291 22 H 3.198177 3.555575 4.295809 4.769065 4.186072 23 H 4.194154 5.088361 3.174201 3.953948 4.811040 16 17 18 19 20 16 H 0.000000 17 H 1.802597 0.000000 18 H 2.292476 2.968541 0.000000 19 H 2.837458 2.286745 1.797117 0.000000 20 H 2.539529 2.515151 4.153603 4.237171 0.000000 21 H 4.278069 4.077539 2.644832 2.500822 4.870992 22 H 4.646538 4.901222 3.767889 4.322623 4.345001 23 H 3.918143 4.352866 4.388541 4.986067 2.582786 21 22 23 21 H 0.000000 22 H 2.464210 0.000000 23 H 4.272786 2.506022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441996 0.490132 -0.701218 2 6 0 -1.461113 1.361552 -0.004709 3 6 0 -1.173920 -1.259821 0.558491 4 6 0 -2.359376 -0.976736 -0.292093 5 6 0 -0.943130 0.975305 1.308811 6 6 0 -0.782057 -0.369771 1.550213 7 8 0 2.191322 -0.029465 0.180183 8 6 0 0.301565 0.684670 -1.043818 9 6 0 0.265345 -0.703221 -0.993514 10 6 0 1.488123 1.114564 -0.241737 11 6 0 1.471660 -1.157856 -0.255399 12 8 0 1.941584 -2.242621 0.046739 13 8 0 1.945294 2.189798 0.109932 14 1 0 -0.014393 1.309366 -1.886968 15 1 0 -0.290364 -1.303249 -1.716399 16 1 0 -3.471292 0.884472 -0.473326 17 1 0 -2.302812 0.581821 -1.812136 18 1 0 -3.273032 -1.264398 0.300299 19 1 0 -2.365499 -1.623008 -1.208810 20 1 0 -1.452742 2.417590 -0.317707 21 1 0 -0.875488 -2.315812 0.676395 22 1 0 -0.211990 -0.713704 2.427210 23 1 0 -0.558602 1.732305 2.006445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592519 0.8477602 0.6488430 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 468.0348402819 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) = -0.428170776482E-01 A.U. after 15 cycles Convg = 0.6982D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001393985 0.000744715 -0.001422635 2 6 0.058182228 0.002229723 -0.016835447 3 6 -0.000631028 0.016683035 -0.000637918 4 6 -0.000596289 -0.003435836 0.001033560 5 6 -0.057803487 -0.014724143 0.029220852 6 6 0.004956412 0.001015983 -0.002418146 7 8 0.000564560 -0.002276662 0.000176927 8 6 -0.006325600 -0.028116461 0.009878898 9 6 0.000489284 0.016474389 -0.015700464 10 6 0.000057846 -0.003106117 0.000413150 11 6 -0.002090239 0.003241698 -0.003187266 12 8 0.000462281 0.001984540 -0.000387538 13 8 -0.000353099 0.000402646 0.001240639 14 1 -0.000668092 -0.000509519 -0.001557926 15 1 0.004130185 0.006791914 0.000342417 16 1 -0.000037018 0.000438721 -0.000607103 17 1 -0.000041884 -0.000073565 0.000186011 18 1 -0.000613943 -0.001194164 0.000397163 19 1 0.000933747 0.000806120 -0.000008433 20 1 0.003864750 0.000066126 -0.001385410 21 1 -0.003143924 0.002246013 0.000602498 22 1 0.000172561 0.000549594 -0.001212098 23 1 -0.002903236 -0.000238752 0.001868268 ------------------------------------------------------------------- Cartesian Forces: Max 0.058182228 RMS 0.012052462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056191405 RMS 0.005598357 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07413 -0.01080 0.00357 0.00795 0.00955 Eigenvalues --- 0.01151 0.01359 0.01568 0.01793 0.01863 Eigenvalues --- 0.02116 0.02577 0.02826 0.03257 0.03334 Eigenvalues --- 0.03497 0.03656 0.03763 0.03896 0.03989 Eigenvalues --- 0.04163 0.04525 0.04849 0.05231 0.05830 Eigenvalues --- 0.06129 0.06720 0.06953 0.07343 0.08141 Eigenvalues --- 0.08389 0.08789 0.09538 0.10055 0.11445 Eigenvalues --- 0.12065 0.12919 0.15971 0.18635 0.21520 Eigenvalues --- 0.24262 0.26226 0.29473 0.32005 0.34993 Eigenvalues --- 0.38660 0.39342 0.39691 0.39925 0.40122 Eigenvalues --- 0.40381 0.40487 0.40567 0.41913 0.43402 Eigenvalues --- 0.44627 0.46350 0.49688 0.53951 0.64767 Eigenvalues --- 0.86130 0.94788 1.16106 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D73 1 -0.57708 -0.55100 -0.18855 0.18553 -0.15599 D20 D67 R9 D79 D80 1 0.12857 -0.12018 0.11976 0.11953 0.11494 RFO step: Lambda0=1.175557100D-04 Lambda=-1.62661985D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.06780932 RMS(Int)= 0.00238326 Iteration 2 RMS(Cart)= 0.00301231 RMS(Int)= 0.00088782 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00088782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80714 0.00468 0.00000 -0.00176 -0.00269 2.80444 R2 2.88201 0.00075 0.00000 -0.00606 -0.00682 2.87519 R3 2.12700 0.00011 0.00000 0.00031 0.00031 2.12732 R4 2.12283 0.00013 0.00000 0.00164 0.00164 2.12447 R5 2.76626 -0.05619 0.00000 -0.16512 -0.16550 2.60075 R6 4.07277 -0.00693 0.00000 -0.03663 -0.03748 4.03528 R7 2.08149 -0.00202 0.00000 0.00354 0.00354 2.08503 R8 2.80861 -0.00247 0.00000 0.01220 0.01274 2.82135 R9 2.62479 0.00682 0.00000 0.00481 0.00555 2.63034 R10 4.13587 -0.00644 0.00000 0.00151 0.00251 4.13838 R11 2.08563 0.00066 0.00000 -0.00544 -0.00544 2.08019 R12 2.12831 -0.00010 0.00000 0.00209 0.00209 2.13040 R13 2.11959 0.00016 0.00000 0.00003 0.00003 2.11962 R14 2.60031 0.01796 0.00000 0.08723 0.08758 2.68790 R15 2.07664 -0.00133 0.00000 0.00219 0.00219 2.07883 R16 2.08075 0.00053 0.00000 -0.00133 -0.00133 2.07942 R17 2.65996 0.00336 0.00000 -0.00106 -0.00059 2.65937 R18 2.65969 0.00587 0.00000 0.01581 0.01617 2.67587 R19 2.62535 0.02437 0.00000 0.04630 0.04600 2.67135 R20 2.82580 -0.00072 0.00000 -0.00944 -0.00950 2.81630 R21 2.07093 -0.00009 0.00000 -0.00323 -0.00323 2.06771 R22 2.80718 -0.00150 0.00000 -0.00297 -0.00319 2.80400 R23 2.06267 0.00093 0.00000 0.00350 0.00350 2.06617 R24 2.30578 0.00012 0.00000 0.00028 0.00028 2.30606 R25 2.30580 0.00194 0.00000 0.00332 0.00332 2.30912 A1 1.98524 0.00406 0.00000 -0.00398 -0.00721 1.97803 A2 1.87904 -0.00185 0.00000 0.00752 0.00804 1.88708 A3 1.91134 -0.00033 0.00000 -0.00120 0.00026 1.91160 A4 1.90943 -0.00148 0.00000 -0.00227 -0.00060 1.90883 A5 1.91462 -0.00129 0.00000 0.00344 0.00369 1.91831 A6 1.85974 0.00069 0.00000 -0.00349 -0.00398 1.85576 A7 2.09393 0.00183 0.00000 0.02444 0.02357 2.11750 A8 1.70091 -0.00223 0.00000 -0.03224 -0.03240 1.66851 A9 2.01995 0.00157 0.00000 0.01380 0.01412 2.03408 A10 1.63119 0.00441 0.00000 0.01098 0.01058 1.64176 A11 2.10049 -0.00387 0.00000 -0.02990 -0.02957 2.07092 A12 1.72935 -0.00114 0.00000 -0.00065 0.00036 1.72971 A13 2.10784 -0.00791 0.00000 -0.05891 -0.05908 2.04876 A14 1.64110 0.00271 0.00000 -0.04059 -0.04212 1.59899 A15 2.04773 0.00196 0.00000 0.02051 0.02026 2.06799 A16 1.72928 -0.00265 0.00000 0.00283 0.00105 1.73033 A17 2.04941 0.00629 0.00000 0.05464 0.05464 2.10406 A18 1.71254 -0.00107 0.00000 -0.00255 -0.00196 1.71058 A19 1.96052 -0.00265 0.00000 0.01888 0.01671 1.97723 A20 1.92071 -0.00235 0.00000 -0.01972 -0.01910 1.90161 A21 1.91202 0.00375 0.00000 0.00872 0.00943 1.92145 A22 1.87275 0.00295 0.00000 -0.00539 -0.00425 1.86850 A23 1.94159 -0.00146 0.00000 -0.00735 -0.00727 1.93431 A24 1.85281 -0.00021 0.00000 0.00321 0.00288 1.85570 A25 2.04515 0.00673 0.00000 0.03155 0.03037 2.07552 A26 2.10797 -0.00657 0.00000 -0.01596 -0.01549 2.09248 A27 2.11886 -0.00007 0.00000 -0.01838 -0.01783 2.10103 A28 2.05793 -0.00192 0.00000 -0.00949 -0.00950 2.04844 A29 2.11133 0.00012 0.00000 0.00339 0.00338 2.11471 A30 2.10095 0.00179 0.00000 0.00397 0.00389 2.10485 A31 1.87905 0.00558 0.00000 0.01389 0.01381 1.89286 A32 1.84936 0.00069 0.00000 -0.04662 -0.04751 1.80185 A33 1.87557 -0.00141 0.00000 0.02070 0.02077 1.89634 A34 1.52690 0.00123 0.00000 0.02203 0.02217 1.54907 A35 1.86342 -0.00088 0.00000 0.00434 0.00419 1.86761 A36 2.20162 -0.00024 0.00000 -0.00844 -0.00795 2.19367 A37 2.06869 0.00079 0.00000 0.00646 0.00626 2.07495 A38 1.87223 -0.00347 0.00000 0.03458 0.03180 1.90402 A39 1.67482 0.00320 0.00000 -0.07560 -0.07500 1.59982 A40 1.56583 -0.00045 0.00000 0.01994 0.01331 1.57913 A41 1.87818 -0.00187 0.00000 -0.00809 -0.00763 1.87055 A42 2.13941 0.00444 0.00000 0.10687 0.10626 2.24567 A43 2.18250 -0.00240 0.00000 -0.09636 -0.09624 2.08627 A44 1.90026 -0.00147 0.00000 -0.00427 -0.00473 1.89553 A45 2.02934 0.00086 0.00000 0.00223 0.00242 2.03177 A46 2.35356 0.00061 0.00000 0.00195 0.00215 2.35571 A47 1.90037 -0.00129 0.00000 -0.00524 -0.00595 1.89442 A48 2.02550 0.00131 0.00000 0.00060 0.00092 2.02642 A49 2.35727 -0.00002 0.00000 0.00475 0.00507 2.36235 D1 -0.44749 -0.00184 0.00000 0.11084 0.11058 -0.33691 D2 1.26956 0.00239 0.00000 0.10962 0.10788 1.37744 D3 3.08256 0.00032 0.00000 0.09533 0.09437 -3.10625 D4 1.67126 -0.00243 0.00000 0.11075 0.11087 1.78212 D5 -2.89488 0.00181 0.00000 0.10954 0.10816 -2.78672 D6 -1.08188 -0.00027 0.00000 0.09525 0.09466 -0.98722 D7 -2.59656 -0.00279 0.00000 0.11009 0.11068 -2.48588 D8 -0.87951 0.00144 0.00000 0.10887 0.10798 -0.77153 D9 0.93349 -0.00064 0.00000 0.09459 0.09448 1.02796 D10 -0.15710 -0.00211 0.00000 -0.13313 -0.13376 -0.29086 D11 1.92822 -0.00170 0.00000 -0.14101 -0.14140 1.78682 D12 -2.32415 -0.00112 0.00000 -0.14342 -0.14353 -2.46769 D13 -2.25883 -0.00139 0.00000 -0.13848 -0.13881 -2.39764 D14 -0.17351 -0.00098 0.00000 -0.14636 -0.14645 -0.31996 D15 1.85730 -0.00040 0.00000 -0.14878 -0.14858 1.70872 D16 1.99018 -0.00062 0.00000 -0.13493 -0.13577 1.85441 D17 -2.20769 -0.00022 0.00000 -0.14281 -0.14341 -2.35110 D18 -0.17687 0.00036 0.00000 -0.14522 -0.14555 -0.32242 D19 0.58591 -0.00029 0.00000 -0.04772 -0.04804 0.53787 D20 -2.71379 0.00040 0.00000 -0.06882 -0.06916 -2.78295 D21 -1.17088 -0.00064 0.00000 -0.02081 -0.02046 -1.19134 D22 1.81261 0.00005 0.00000 -0.04192 -0.04158 1.77103 D23 -2.96216 -0.00126 0.00000 -0.02101 -0.02142 -2.98357 D24 0.02133 -0.00057 0.00000 -0.04212 -0.04254 -0.02121 D25 -0.86004 -0.00056 0.00000 0.05077 0.05087 -0.80916 D26 -2.84726 0.00076 0.00000 0.05839 0.05957 -2.78769 D27 1.35612 -0.00030 0.00000 0.04157 0.04195 1.39806 D28 1.24908 0.00181 0.00000 0.07296 0.07193 1.32101 D29 -0.73815 0.00313 0.00000 0.08058 0.08063 -0.65752 D30 -2.81796 0.00206 0.00000 0.06377 0.06300 -2.75495 D31 -2.91378 -0.00137 0.00000 0.04462 0.04400 -2.86978 D32 1.38218 -0.00005 0.00000 0.05224 0.05270 1.43488 D33 -0.69763 -0.00111 0.00000 0.03543 0.03508 -0.66255 D34 0.70780 -0.00476 0.00000 0.06462 0.06530 0.77310 D35 -1.40529 -0.00220 0.00000 0.08117 0.08176 -1.32354 D36 2.85836 -0.00289 0.00000 0.08438 0.08459 2.94295 D37 -1.09103 -0.00166 0.00000 0.09915 0.09853 -0.99250 D38 3.07906 0.00090 0.00000 0.11570 0.11498 -3.08914 D39 1.05953 0.00021 0.00000 0.11890 0.11782 1.17735 D40 -2.85889 -0.00225 0.00000 0.12042 0.12082 -2.73807 D41 1.31120 0.00032 0.00000 0.13697 0.13727 1.44847 D42 -0.70833 -0.00038 0.00000 0.14018 0.14011 -0.56822 D43 -0.61666 0.00036 0.00000 0.00068 0.00082 -0.61584 D44 2.69669 0.00034 0.00000 0.01434 0.01445 2.71114 D45 1.13304 -0.00021 0.00000 -0.06193 -0.06233 1.07072 D46 -1.83679 -0.00024 0.00000 -0.04827 -0.04871 -1.88549 D47 2.95043 -0.00113 0.00000 -0.04714 -0.04708 2.90335 D48 -0.01941 -0.00116 0.00000 -0.03348 -0.03346 -0.05286 D49 1.34737 -0.00201 0.00000 0.05200 0.05269 1.40006 D50 -3.00635 -0.00362 0.00000 0.02315 0.02255 -2.98380 D51 -0.82066 -0.00587 0.00000 -0.07659 -0.07634 -0.89699 D52 -0.78277 0.00598 0.00000 0.12155 0.12205 -0.66072 D53 1.14670 0.00438 0.00000 0.09270 0.09191 1.23861 D54 -2.95079 0.00212 0.00000 -0.00704 -0.00698 -2.95777 D55 -2.87017 0.00037 0.00000 0.06444 0.06514 -2.80503 D56 -0.94070 -0.00124 0.00000 0.03559 0.03499 -0.90570 D57 1.24499 -0.00349 0.00000 -0.06415 -0.06390 1.18110 D58 -0.04710 0.00039 0.00000 0.00344 0.00326 -0.04384 D59 2.92380 0.00025 0.00000 -0.01018 -0.01033 2.91347 D60 -3.02954 0.00032 0.00000 0.02441 0.02423 -3.00531 D61 -0.05864 0.00018 0.00000 0.01079 0.01064 -0.04799 D62 -0.05224 -0.00006 0.00000 0.03578 0.03570 -0.01654 D63 3.08334 -0.00002 0.00000 0.02475 0.02448 3.10782 D64 0.00722 0.00034 0.00000 -0.04170 -0.04177 -0.03455 D65 -3.12541 0.00049 0.00000 -0.05166 -0.05189 3.10588 D66 -0.28331 0.00403 0.00000 -0.08717 -0.08774 -0.37105 D67 -2.06853 0.00253 0.00000 -0.01306 -0.01289 -2.08142 D68 1.48119 0.00296 0.00000 0.00996 0.01098 1.49217 D69 1.71227 0.00234 0.00000 -0.08312 -0.08401 1.62827 D70 -0.07295 0.00085 0.00000 -0.00901 -0.00916 -0.08210 D71 -2.80641 0.00127 0.00000 0.01401 0.01472 -2.79169 D72 -2.00707 0.00199 0.00000 -0.07596 -0.07676 -2.08382 D73 2.49090 0.00049 0.00000 -0.00185 -0.00191 2.48900 D74 -0.24256 0.00092 0.00000 0.02117 0.02197 -0.22059 D75 2.05760 -0.00110 0.00000 -0.05850 -0.05949 1.99811 D76 -1.07639 -0.00114 0.00000 -0.04454 -0.04528 -1.12167 D77 0.07983 -0.00082 0.00000 -0.01671 -0.01649 0.06334 D78 -3.05416 -0.00086 0.00000 -0.00275 -0.00228 -3.05644 D79 -2.53588 -0.00016 0.00000 -0.01747 -0.01767 -2.55355 D80 0.61332 -0.00020 0.00000 -0.00351 -0.00346 0.60986 D81 -1.88079 0.00198 0.00000 0.02433 0.02532 -1.85548 D82 1.24940 0.00181 0.00000 0.03695 0.03820 1.28759 D83 0.04365 -0.00096 0.00000 0.03112 0.03082 0.07447 D84 -3.10935 -0.00113 0.00000 0.04374 0.04370 -3.06565 D85 2.76441 0.00062 0.00000 0.06810 0.06647 2.83088 D86 -0.38858 0.00044 0.00000 0.08072 0.07934 -0.30924 Item Value Threshold Converged? Maximum Force 0.056191 0.000450 NO RMS Force 0.005598 0.000300 NO Maximum Displacement 0.266802 0.001800 NO RMS Displacement 0.067822 0.001200 NO Predicted change in Energy=-1.306167D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380823 1.198916 -0.130945 2 6 0 -3.312536 0.341679 0.440288 3 6 0 -2.392080 2.590220 -0.801173 4 6 0 -3.847419 2.325466 -1.003463 5 6 0 -2.048918 0.314816 -0.104358 6 6 0 -1.544655 1.488275 -0.730345 7 8 0 -0.544368 2.427263 2.164436 8 6 0 -2.774809 1.693021 2.003801 9 6 0 -2.689757 2.938364 1.340326 10 6 0 -1.401708 1.355227 2.474488 11 6 0 -1.297020 3.425044 1.498834 12 8 0 -0.692426 4.443374 1.197849 13 8 0 -0.890389 0.392270 3.022603 14 1 0 -3.633871 1.333009 2.577944 15 1 0 -3.488672 3.652333 1.122525 16 1 0 -5.064897 0.545773 -0.741444 17 1 0 -5.007492 1.622646 0.700684 18 1 0 -3.985232 2.046116 -2.086934 19 1 0 -4.448985 3.257819 -0.839307 20 1 0 -3.642266 -0.513593 1.054432 21 1 0 -1.997543 3.583525 -1.064653 22 1 0 -0.477000 1.573842 -0.982606 23 1 0 -1.384570 -0.539293 0.093850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484048 0.000000 3 C 2.517942 2.728442 0.000000 4 C 1.521487 2.511160 1.492993 0.000000 5 C 2.494017 1.376260 2.404323 2.843538 0.000000 6 C 2.913221 2.410491 1.391915 2.465401 1.422373 7 O 4.636377 3.871059 3.497918 4.577782 3.445798 8 C 2.716718 2.135381 2.969735 3.254860 2.621203 9 C 2.837256 2.817924 2.189939 2.684990 3.062808 10 C 3.960788 2.969261 3.638131 4.361079 2.855132 11 C 4.137833 3.832749 2.680694 3.738328 3.578979 12 O 5.088858 4.925726 3.212334 4.391502 4.536607 13 O 4.772700 3.540862 4.659111 5.356349 3.335577 14 H 2.813183 2.378143 3.813273 3.722506 3.277734 15 H 2.895924 3.384805 2.455852 2.531620 3.836294 16 H 1.125728 2.123420 3.365603 2.172145 3.091173 17 H 1.124219 2.140458 3.167357 2.178036 3.333418 18 H 2.167979 3.121614 2.118340 1.127360 3.267617 19 H 2.178418 3.381235 2.162869 1.121655 3.868041 20 H 2.209812 1.103352 3.826210 3.512445 2.137245 21 H 3.498313 3.808362 1.100790 2.237967 3.407237 22 H 4.013194 3.403397 2.175654 3.453273 2.197132 23 H 3.471230 2.147833 3.407344 3.934027 1.100067 6 7 8 9 10 6 C 0.000000 7 O 3.203440 0.000000 8 C 3.005122 2.353675 0.000000 9 C 2.775192 2.354373 1.413617 0.000000 10 C 3.210777 1.407276 1.490322 2.334891 0.000000 11 C 2.963382 1.416008 2.332114 1.483812 2.290634 12 O 3.629991 2.240740 3.542643 2.504932 3.416071 13 O 3.964077 2.235481 2.506182 3.542651 1.220312 14 H 3.915828 3.303545 1.094183 2.236117 2.234670 15 H 3.448982 3.354892 2.263880 1.093368 3.385251 16 H 3.644248 5.693797 3.754604 3.962266 4.941294 17 H 3.749286 4.765444 2.586105 2.740831 4.027353 18 H 2.847444 5.482606 4.280644 3.771005 5.287579 19 H 3.402689 4.995831 3.651674 2.819173 4.887432 20 H 3.404831 4.413356 2.554002 3.592355 3.244864 21 H 2.169549 3.725007 3.686945 2.584437 4.224435 22 H 1.100383 3.261401 3.769981 3.486290 3.585299 23 H 2.194529 3.713990 3.250217 3.918076 3.042521 11 12 13 14 15 11 C 0.000000 12 O 1.221934 0.000000 13 O 3.418323 4.447511 0.000000 14 H 3.316920 4.497904 2.934179 0.000000 15 H 2.235309 2.906959 4.581417 2.742006 0.000000 16 H 5.244611 6.170142 5.623000 3.699448 3.950896 17 H 4.201581 5.179138 4.884227 2.344105 2.569902 18 H 4.688887 5.232516 6.198437 4.732131 3.623139 19 H 3.928072 4.434781 5.982418 4.005859 2.219601 20 H 4.605489 5.770065 3.502444 2.393971 4.169313 21 H 2.662201 2.749834 5.302410 4.583766 2.648008 22 H 3.202643 3.610402 4.196272 4.764593 4.221595 23 H 4.206853 5.150228 3.112815 3.838697 4.801578 16 17 18 19 20 16 H 0.000000 17 H 1.800746 0.000000 18 H 2.286274 2.999193 0.000000 19 H 2.782825 2.314582 1.799962 0.000000 20 H 2.524145 2.559785 4.066683 4.296578 0.000000 21 H 4.329095 4.002656 2.712858 2.483231 4.897143 22 H 4.707853 4.833343 3.708136 4.316593 4.304162 23 H 3.926818 4.262370 4.266568 4.967845 2.453685 21 22 23 21 H 0.000000 22 H 2.521430 0.000000 23 H 4.326141 2.539248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367315 0.465737 -0.746589 2 6 0 -1.438517 1.379026 -0.035509 3 6 0 -1.138771 -1.251042 0.625774 4 6 0 -2.339887 -0.958190 -0.211236 5 6 0 -0.950857 1.072522 1.214425 6 6 0 -0.762924 -0.293493 1.563466 7 8 0 2.134640 -0.089315 0.212739 8 6 0 0.320473 0.718842 -1.050379 9 6 0 0.211074 -0.689798 -1.004795 10 6 0 1.510063 1.090326 -0.233104 11 6 0 1.390474 -1.197016 -0.260858 12 8 0 1.835082 -2.301156 0.015406 13 8 0 2.015536 2.141312 0.126181 14 1 0 0.041541 1.353686 -1.896786 15 1 0 -0.322522 -1.356018 -1.688081 16 1 0 -3.409178 0.880967 -0.649795 17 1 0 -2.127571 0.466503 -1.844947 18 1 0 -3.245041 -1.121832 0.440574 19 1 0 -2.424316 -1.689644 -1.057379 20 1 0 -1.440840 2.434053 -0.358460 21 1 0 -0.818565 -2.298411 0.736332 22 1 0 -0.182699 -0.568566 2.457064 23 1 0 -0.555748 1.871059 1.859697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2504980 0.8731528 0.6599224 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 469.6912826546 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) = -0.461994074302E-01 A.U. after 15 cycles Convg = 0.7479D-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 6 -0.005356650 0.002179411 -0.000877114 2 6 -0.007127056 -0.007029315 0.004342789 3 6 -0.001858718 -0.009359351 -0.002294266 4 6 -0.001142009 0.002843331 -0.003234588 5 6 0.022929023 0.015836877 -0.016355158 6 6 -0.007956099 -0.012325134 0.010779620 7 8 0.001506744 0.002603106 0.000390019 8 6 -0.007272776 0.013459144 0.000131441 9 6 0.006639424 -0.000142504 0.009460203 10 6 0.002460669 0.002039413 -0.004390753 11 6 0.004387314 -0.004178677 0.001592661 12 8 -0.001369213 -0.002839588 0.000951691 13 8 -0.000705229 0.001150977 0.001276828 14 1 -0.001533145 -0.001522499 -0.002507863 15 1 -0.001058186 -0.003233790 0.002081641 16 1 0.000418170 0.000472692 -0.000617316 17 1 -0.000554726 0.000028512 -0.000478580 18 1 -0.000131346 0.000251577 0.000175483 19 1 0.000254781 -0.000112824 0.000678505 20 1 -0.002112071 0.000458958 0.000893430 21 1 -0.001583271 0.000168590 -0.001296273 22 1 -0.001047893 -0.001376380 0.000584097 23 1 0.002212265 0.000627473 -0.001286495 ------------------------------------------------------------------- Cartesian Forces: Max 0.022929023 RMS 0.005586707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021103630 RMS 0.002759781 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 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 --- -0.07424 -0.00254 0.00320 0.00800 0.00952 Eigenvalues --- 0.01184 0.01434 0.01563 0.01795 0.01926 Eigenvalues --- 0.02295 0.02610 0.02880 0.03250 0.03423 Eigenvalues --- 0.03486 0.03718 0.03759 0.03886 0.03989 Eigenvalues --- 0.04128 0.04544 0.04849 0.05210 0.05801 Eigenvalues --- 0.06214 0.06744 0.06957 0.07346 0.08112 Eigenvalues --- 0.08357 0.08764 0.09503 0.10032 0.11405 Eigenvalues --- 0.11941 0.12862 0.15744 0.18641 0.21503 Eigenvalues --- 0.24457 0.26601 0.29509 0.31799 0.34858 Eigenvalues --- 0.38743 0.39506 0.39684 0.40003 0.40122 Eigenvalues --- 0.40383 0.40488 0.40567 0.42242 0.43473 Eigenvalues --- 0.45113 0.46523 0.50296 0.54207 0.64583 Eigenvalues --- 0.86155 0.94791 1.16092 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D73 1 -0.57924 -0.54535 -0.18888 0.18570 -0.15700 D20 D67 D79 R9 D80 1 0.13183 -0.12400 0.12208 0.11879 0.11556 RFO step: Lambda0=4.993873700D-05 Lambda=-6.27219949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06988032 RMS(Int)= 0.00340179 Iteration 2 RMS(Cart)= 0.00392372 RMS(Int)= 0.00100964 Iteration 3 RMS(Cart)= 0.00001124 RMS(Int)= 0.00100957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80444 0.00563 0.00000 0.03804 0.03734 2.84178 R2 2.87519 -0.00143 0.00000 0.01294 0.01228 2.88747 R3 2.12732 -0.00019 0.00000 -0.00401 -0.00401 2.12331 R4 2.12447 -0.00003 0.00000 0.00117 0.00117 2.12563 R5 2.60075 0.01653 0.00000 0.03503 0.03509 2.63584 R6 4.03528 0.00459 0.00000 0.05477 0.05414 4.08943 R7 2.08503 0.00077 0.00000 -0.00086 -0.00086 2.08417 R8 2.82135 0.00024 0.00000 -0.00447 -0.00456 2.81679 R9 2.63034 -0.00075 0.00000 0.01590 0.01708 2.64741 R10 4.13838 0.00621 0.00000 -0.00260 -0.00230 4.13608 R11 2.08019 -0.00011 0.00000 0.00120 0.00120 2.08139 R12 2.13040 -0.00021 0.00000 0.00096 0.00096 2.13136 R13 2.11962 -0.00013 0.00000 -0.00261 -0.00261 2.11701 R14 2.68790 -0.02110 0.00000 -0.10611 -0.10476 2.58313 R15 2.07883 0.00062 0.00000 0.00253 0.00253 2.08136 R16 2.07942 -0.00126 0.00000 0.00112 0.00112 2.08054 R17 2.65937 -0.00167 0.00000 0.00385 0.00426 2.66363 R18 2.67587 -0.00455 0.00000 -0.01273 -0.01217 2.66370 R19 2.67135 -0.00986 0.00000 -0.00217 -0.00323 2.66812 R20 2.81630 0.00253 0.00000 0.01226 0.01198 2.82828 R21 2.06771 0.00039 0.00000 -0.00137 -0.00137 2.06634 R22 2.80400 0.00241 0.00000 -0.00238 -0.00247 2.80153 R23 2.06617 -0.00175 0.00000 -0.00706 -0.00706 2.05911 R24 2.30606 -0.00063 0.00000 0.00014 0.00014 2.30620 R25 2.30912 -0.00328 0.00000 -0.00143 -0.00143 2.30769 A1 1.97803 -0.00225 0.00000 -0.00922 -0.01339 1.96463 A2 1.88708 0.00142 0.00000 0.02018 0.02215 1.90923 A3 1.91160 0.00061 0.00000 -0.01064 -0.01011 1.90149 A4 1.90883 -0.00006 0.00000 -0.00032 0.00058 1.90941 A5 1.91831 0.00073 0.00000 0.00081 0.00226 1.92057 A6 1.85576 -0.00034 0.00000 0.00009 -0.00049 1.85527 A7 2.11750 -0.00072 0.00000 0.00080 0.00000 2.11750 A8 1.66851 0.00046 0.00000 -0.07501 -0.07571 1.59279 A9 2.03408 -0.00142 0.00000 -0.03285 -0.03145 2.00263 A10 1.64176 -0.00099 0.00000 0.03596 0.03515 1.67691 A11 2.07092 0.00228 0.00000 0.03292 0.03244 2.10335 A12 1.72971 0.00015 0.00000 0.03726 0.03562 1.76533 A13 2.04876 0.00246 0.00000 -0.02013 -0.02294 2.02582 A14 1.59899 0.00296 0.00000 0.09227 0.09300 1.69198 A15 2.06799 -0.00237 0.00000 0.00233 0.00404 2.07202 A16 1.73033 -0.00086 0.00000 0.00603 0.00656 1.73689 A17 2.10406 -0.00049 0.00000 0.00324 0.00332 2.10738 A18 1.71058 -0.00092 0.00000 -0.05622 -0.05669 1.65389 A19 1.97723 -0.00153 0.00000 -0.04333 -0.04677 1.93047 A20 1.90161 0.00052 0.00000 -0.00856 -0.00817 1.89344 A21 1.92145 0.00030 0.00000 0.03000 0.03112 1.95257 A22 1.86850 0.00004 0.00000 -0.00072 -0.00126 1.86723 A23 1.93431 0.00085 0.00000 0.01600 0.01811 1.95243 A24 1.85570 -0.00010 0.00000 0.00829 0.00777 1.86347 A25 2.07552 -0.00252 0.00000 -0.01398 -0.01562 2.05990 A26 2.09248 0.00389 0.00000 0.00783 0.00854 2.10101 A27 2.10103 -0.00139 0.00000 0.00220 0.00282 2.10385 A28 2.04844 0.00450 0.00000 0.02770 0.02690 2.07534 A29 2.11471 -0.00086 0.00000 -0.01862 -0.01878 2.09592 A30 2.10485 -0.00349 0.00000 -0.00143 -0.00145 2.10339 A31 1.89286 -0.00436 0.00000 -0.00728 -0.00746 1.88540 A32 1.80185 0.00177 0.00000 0.05163 0.04950 1.85135 A33 1.89634 -0.00100 0.00000 -0.04979 -0.04834 1.84800 A34 1.54907 -0.00078 0.00000 0.01117 0.00968 1.55875 A35 1.86761 -0.00171 0.00000 -0.01654 -0.01620 1.85141 A36 2.19367 0.00110 0.00000 0.03385 0.03322 2.22689 A37 2.07495 0.00073 0.00000 -0.02528 -0.02519 2.04976 A38 1.90402 -0.00178 0.00000 -0.03699 -0.03963 1.86439 A39 1.59982 0.00153 0.00000 0.04827 0.04916 1.64897 A40 1.57913 0.00062 0.00000 -0.00917 -0.01359 1.56554 A41 1.87055 0.00044 0.00000 0.01053 0.01074 1.88129 A42 2.24567 -0.00198 0.00000 -0.08186 -0.08304 2.16263 A43 2.08627 0.00162 0.00000 0.08170 0.08246 2.16873 A44 1.89553 0.00308 0.00000 0.01096 0.00992 1.90545 A45 2.03177 -0.00142 0.00000 -0.00109 -0.00071 2.03105 A46 2.35571 -0.00164 0.00000 -0.00942 -0.00904 2.34667 A47 1.89442 0.00259 0.00000 0.00395 0.00327 1.89769 A48 2.02642 -0.00165 0.00000 0.00012 0.00045 2.02688 A49 2.36235 -0.00094 0.00000 -0.00408 -0.00375 2.35860 D1 -0.33691 0.00075 0.00000 0.10954 0.11031 -0.22660 D2 1.37744 -0.00027 0.00000 0.10513 0.10460 1.48204 D3 -3.10625 -0.00016 0.00000 0.10026 0.10084 -3.00541 D4 1.78212 0.00023 0.00000 0.11740 0.11786 1.89998 D5 -2.78672 -0.00079 0.00000 0.11300 0.11216 -2.67456 D6 -0.98722 -0.00068 0.00000 0.10812 0.10840 -0.87883 D7 -2.48588 0.00093 0.00000 0.12293 0.12396 -2.36192 D8 -0.77153 -0.00009 0.00000 0.11852 0.11826 -0.65327 D9 1.02796 0.00002 0.00000 0.11365 0.11450 1.14246 D10 -0.29086 0.00092 0.00000 -0.15805 -0.15682 -0.44768 D11 1.78682 0.00036 0.00000 -0.19218 -0.19158 1.59524 D12 -2.46769 0.00070 0.00000 -0.17025 -0.16918 -2.63687 D13 -2.39764 0.00064 0.00000 -0.17745 -0.17653 -2.57416 D14 -0.31996 0.00008 0.00000 -0.21158 -0.21129 -0.53125 D15 1.70872 0.00042 0.00000 -0.18965 -0.18889 1.51983 D16 1.85441 0.00066 0.00000 -0.17784 -0.17757 1.67684 D17 -2.35110 0.00010 0.00000 -0.21197 -0.21233 -2.56343 D18 -0.32242 0.00044 0.00000 -0.19003 -0.18993 -0.51235 D19 0.53787 0.00011 0.00000 -0.00494 -0.00547 0.53240 D20 -2.78295 -0.00017 0.00000 -0.02948 -0.03012 -2.81307 D21 -1.19134 0.00031 0.00000 0.06107 0.06210 -1.12924 D22 1.77103 0.00004 0.00000 0.03653 0.03745 1.80848 D23 -2.98357 0.00026 0.00000 -0.00919 -0.00905 -2.99263 D24 -0.02121 -0.00002 0.00000 -0.03373 -0.03370 -0.05491 D25 -0.80916 -0.00200 0.00000 -0.08734 -0.08768 -0.89685 D26 -2.78769 -0.00050 0.00000 -0.07287 -0.07153 -2.85922 D27 1.39806 -0.00081 0.00000 -0.04154 -0.04072 1.35734 D28 1.32101 -0.00282 0.00000 -0.09167 -0.09400 1.22700 D29 -0.65752 -0.00132 0.00000 -0.07719 -0.07785 -0.73537 D30 -2.75495 -0.00163 0.00000 -0.04587 -0.04704 -2.80200 D31 -2.86978 -0.00067 0.00000 -0.04323 -0.04349 -2.91327 D32 1.43488 0.00083 0.00000 -0.02876 -0.02733 1.40755 D33 -0.66255 0.00052 0.00000 0.00256 0.00347 -0.65908 D34 0.77310 0.00058 0.00000 0.12652 0.12635 0.89945 D35 -1.32354 0.00083 0.00000 0.16386 0.16397 -1.15956 D36 2.94295 0.00048 0.00000 0.14605 0.14576 3.08872 D37 -0.99250 -0.00034 0.00000 0.07309 0.07364 -0.91886 D38 -3.08914 -0.00009 0.00000 0.11043 0.11127 -2.97788 D39 1.17735 -0.00044 0.00000 0.09262 0.09306 1.27040 D40 -2.73807 -0.00064 0.00000 0.08584 0.08563 -2.65245 D41 1.44847 -0.00039 0.00000 0.12318 0.12325 1.57173 D42 -0.56822 -0.00074 0.00000 0.10538 0.10504 -0.46318 D43 -0.61584 -0.00105 0.00000 -0.03719 -0.03681 -0.65265 D44 2.71114 -0.00161 0.00000 -0.08340 -0.08295 2.62819 D45 1.07072 0.00242 0.00000 0.06751 0.06769 1.13841 D46 -1.88549 0.00187 0.00000 0.02130 0.02155 -1.86395 D47 2.90335 0.00060 0.00000 0.00471 0.00480 2.90814 D48 -0.05286 0.00004 0.00000 -0.04150 -0.04135 -0.09421 D49 1.40006 0.00030 0.00000 -0.09076 -0.08974 1.31033 D50 -2.98380 0.00109 0.00000 -0.06687 -0.06726 -3.05105 D51 -0.89699 0.00277 0.00000 0.01580 0.01627 -0.88073 D52 -0.66072 -0.00268 0.00000 -0.08915 -0.08828 -0.74900 D53 1.23861 -0.00190 0.00000 -0.06527 -0.06580 1.17281 D54 -2.95777 -0.00022 0.00000 0.01741 0.01772 -2.94005 D55 -2.80503 -0.00168 0.00000 -0.07830 -0.07819 -2.88323 D56 -0.90570 -0.00089 0.00000 -0.05442 -0.05572 -0.96142 D57 1.18110 0.00079 0.00000 0.02825 0.02781 1.20891 D58 -0.04384 -0.00029 0.00000 -0.03640 -0.03642 -0.08026 D59 2.91347 0.00055 0.00000 0.00759 0.00801 2.92148 D60 -3.00531 -0.00057 0.00000 -0.01232 -0.01233 -3.01763 D61 -0.04799 0.00028 0.00000 0.03167 0.03210 -0.01589 D62 -0.01654 -0.00040 0.00000 0.05033 0.05005 0.03351 D63 3.10782 0.00042 0.00000 0.07215 0.07196 -3.10341 D64 -0.03455 0.00069 0.00000 -0.03643 -0.03579 -0.07034 D65 3.10588 0.00049 0.00000 -0.04209 -0.04120 3.06469 D66 -0.37105 0.00273 0.00000 0.10705 0.10634 -0.26472 D67 -2.08142 0.00149 0.00000 0.06228 0.06218 -2.01924 D68 1.49217 0.00074 0.00000 0.00999 0.01181 1.50399 D69 1.62827 0.00172 0.00000 0.06765 0.06701 1.69528 D70 -0.08210 0.00047 0.00000 0.02288 0.02286 -0.05925 D71 -2.79169 -0.00028 0.00000 -0.02940 -0.02751 -2.81920 D72 -2.08382 0.00201 0.00000 0.04206 0.04080 -2.04302 D73 2.48900 0.00077 0.00000 -0.00270 -0.00336 2.48564 D74 -0.22059 0.00002 0.00000 -0.05499 -0.05373 -0.27432 D75 1.99811 0.00088 0.00000 -0.01711 -0.01806 1.98004 D76 -1.12167 -0.00017 0.00000 -0.04492 -0.04575 -1.16742 D77 0.06334 0.00012 0.00000 -0.04586 -0.04562 0.01772 D78 -3.05644 -0.00094 0.00000 -0.07368 -0.07331 -3.12975 D79 -2.55355 -0.00037 0.00000 -0.04492 -0.04474 -2.59829 D80 0.60986 -0.00143 0.00000 -0.07274 -0.07244 0.53743 D81 -1.85548 0.00087 0.00000 0.02935 0.03071 -1.82477 D82 1.28759 0.00112 0.00000 0.03658 0.03758 1.32518 D83 0.07447 -0.00043 0.00000 0.00827 0.00786 0.08232 D84 -3.06565 -0.00017 0.00000 0.01549 0.01473 -3.05092 D85 2.83088 -0.00078 0.00000 0.00893 0.00975 2.84062 D86 -0.30924 -0.00053 0.00000 0.01615 0.01662 -0.29262 Item Value Threshold Converged? Maximum Force 0.021104 0.000450 NO RMS Force 0.002760 0.000300 NO Maximum Displacement 0.342125 0.001800 NO RMS Displacement 0.070417 0.001200 NO Predicted change in Energy=-4.675827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.377570 1.209995 -0.092082 2 6 0 -3.272826 0.324990 0.415596 3 6 0 -2.439482 2.598222 -0.782346 4 6 0 -3.872266 2.287044 -1.050919 5 6 0 -2.007952 0.334553 -0.172238 6 6 0 -1.569691 1.501041 -0.734151 7 8 0 -0.531710 2.376359 2.176312 8 6 0 -2.804145 1.732798 1.990857 9 6 0 -2.650483 2.987146 1.361183 10 6 0 -1.446154 1.350860 2.490834 11 6 0 -1.242276 3.414486 1.540489 12 8 0 -0.602830 4.420851 1.276637 13 8 0 -0.995150 0.386723 3.087811 14 1 0 -3.668706 1.370474 2.553806 15 1 0 -3.475718 3.666866 1.150778 16 1 0 -5.150647 0.581129 -0.611096 17 1 0 -4.895642 1.687031 0.785013 18 1 0 -3.930478 1.885010 -2.103092 19 1 0 -4.511721 3.206381 -1.020352 20 1 0 -3.611392 -0.545802 1.001661 21 1 0 -2.062814 3.605267 -1.021335 22 1 0 -0.513850 1.620649 -1.022311 23 1 0 -1.313930 -0.505959 -0.014222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503805 0.000000 3 C 2.481900 2.701316 0.000000 4 C 1.527983 2.521834 1.490582 0.000000 5 C 2.527432 1.394828 2.383830 2.839008 0.000000 6 C 2.895021 2.367632 1.400951 2.453567 1.366936 7 O 4.614831 3.849929 3.527389 4.645677 3.444409 8 C 2.662260 2.164032 2.927899 3.271157 2.695922 9 C 2.872817 2.892839 2.188721 2.793051 3.130571 10 C 3.909540 2.948856 3.640922 4.393913 2.905245 11 C 4.165950 3.864389 2.737727 3.860488 3.606339 12 O 5.141172 4.964508 3.306762 4.545312 4.557569 13 O 4.714899 3.511745 4.685609 5.386845 3.414149 14 H 2.743896 2.412820 3.761418 3.724993 3.355973 15 H 2.897284 3.427797 2.439826 2.628427 3.874147 16 H 1.123608 2.155439 3.383550 2.176659 3.182755 17 H 1.124837 2.150618 3.052803 2.185854 3.329306 18 H 2.167879 3.034791 2.115682 1.127869 3.134999 19 H 2.205728 3.449524 2.172713 1.120276 3.903274 20 H 2.205930 1.102896 3.800124 3.508013 2.173496 21 H 3.458169 3.780094 1.101423 2.238907 3.379577 22 H 3.995285 3.370201 2.172853 3.424012 2.146860 23 H 3.512329 2.170828 3.390107 3.926919 1.101407 6 7 8 9 10 6 C 0.000000 7 O 3.211600 0.000000 8 C 3.000543 2.369078 0.000000 9 C 2.786942 2.350893 1.411910 0.000000 10 C 3.230842 1.409533 1.496661 2.324640 0.000000 11 C 2.990394 1.409568 2.338877 1.482504 2.281069 12 O 3.674694 2.234820 3.547045 2.501108 3.407391 13 O 4.022337 2.237020 2.507527 3.533209 1.220388 14 H 3.903020 3.315879 1.093460 2.252277 2.223530 15 H 3.446257 3.374065 2.212998 1.089634 3.358387 16 H 3.699274 5.685690 3.688167 3.991193 4.892619 17 H 3.661202 4.631932 2.414646 2.657632 3.862875 18 H 2.755857 5.486925 4.248790 3.854127 5.249889 19 H 3.412570 5.171855 3.762265 3.030508 5.016880 20 H 3.372114 4.404915 2.611930 3.678903 3.240867 21 H 2.180231 3.752257 3.623398 2.530577 4.218761 22 H 1.100974 3.286731 3.786451 3.480454 3.644745 23 H 2.147502 3.703790 3.354567 3.984959 3.120988 11 12 13 14 15 11 C 0.000000 12 O 1.221179 0.000000 13 O 3.409197 4.439420 0.000000 14 H 3.330520 4.509496 2.898419 0.000000 15 H 2.281192 2.972847 4.545839 2.697989 0.000000 16 H 5.285130 6.244168 5.566675 3.582711 3.928277 17 H 4.111196 5.113091 4.712486 2.175823 2.463679 18 H 4.779268 5.378317 6.148698 4.692544 3.737577 19 H 4.158183 4.693668 6.098667 4.105585 2.449317 20 H 4.646174 5.813321 3.473665 2.466689 4.217489 21 H 2.696779 2.842077 5.327664 4.511631 2.591942 22 H 3.211915 3.624115 4.318254 4.775387 4.204995 23 H 4.218074 5.142513 3.243626 3.957365 4.841799 16 17 18 19 20 16 H 0.000000 17 H 1.799213 0.000000 18 H 2.327009 3.051539 0.000000 19 H 2.732702 2.390640 1.804492 0.000000 20 H 2.498053 2.584914 3.956028 4.356375 0.000000 21 H 4.341476 3.868777 2.760009 2.481181 4.870522 22 H 4.769653 4.740351 3.593233 4.300875 4.287743 23 H 4.032173 4.275120 4.114175 5.001963 2.512357 21 22 23 21 H 0.000000 22 H 2.517538 0.000000 23 H 4.298521 2.485726 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334248 0.465906 -0.790466 2 6 0 -1.447383 1.365729 0.025145 3 6 0 -1.164004 -1.270512 0.541902 4 6 0 -2.396794 -0.956064 -0.234748 5 6 0 -0.996066 0.986855 1.289389 6 6 0 -0.806782 -0.345138 1.531214 7 8 0 2.129476 -0.037674 0.267002 8 6 0 0.304910 0.696284 -1.053905 9 6 0 0.275554 -0.714646 -1.010253 10 6 0 1.479858 1.112257 -0.225379 11 6 0 1.457833 -1.168661 -0.239600 12 8 0 1.951642 -2.252690 0.029309 13 8 0 1.966548 2.186302 0.089116 14 1 0 0.022176 1.343855 -1.888391 15 1 0 -0.265190 -1.333834 -1.725448 16 1 0 -3.370794 0.897959 -0.827848 17 1 0 -1.960802 0.449073 -1.851368 18 1 0 -3.264174 -1.021616 0.483195 19 1 0 -2.586299 -1.711074 -1.040394 20 1 0 -1.480736 2.430123 -0.261790 21 1 0 -0.830843 -2.318471 0.604508 22 1 0 -0.262393 -0.678638 2.428188 23 1 0 -0.619551 1.743056 1.996138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538905 0.8565749 0.6541983 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 468.8079730163 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) = -0.446966746617E-01 A.U. after 15 cycles Convg = 0.9950D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002348860 -0.000877705 -0.001802619 2 6 -0.010873277 0.003743101 0.001883769 3 6 0.002052720 0.000421406 -0.000257282 4 6 -0.000917893 -0.003801656 0.004388906 5 6 -0.010525397 -0.024765220 0.015874549 6 6 0.014285529 0.032285745 -0.015544246 7 8 -0.000628553 -0.000834053 0.002651739 8 6 0.008803162 -0.000979876 0.004918584 9 6 -0.003745630 -0.007898579 -0.004675518 10 6 -0.000330198 -0.000195639 -0.001869526 11 6 -0.000137467 -0.000635154 -0.000661467 12 8 -0.000628846 -0.000727109 -0.000710334 13 8 0.000317590 0.000870479 -0.000129288 14 1 -0.002461534 0.000268862 -0.003216348 15 1 0.001860414 0.004643013 0.000436015 16 1 0.001721322 -0.000487912 -0.000834903 17 1 -0.002284971 -0.000368150 -0.002548490 18 1 -0.000963808 0.001288263 0.000175218 19 1 0.000313930 -0.001586769 0.003072180 20 1 0.001999061 0.001240101 0.001201234 21 1 -0.000881666 -0.000899719 -0.002181720 22 1 0.001317013 0.000929454 0.000474878 23 1 -0.000640361 -0.001632879 -0.000645329 ------------------------------------------------------------------- Cartesian Forces: Max 0.032285745 RMS 0.006545398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030632938 RMS 0.002923364 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 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 --- -0.07418 -0.00226 0.00223 0.00814 0.00996 Eigenvalues --- 0.01231 0.01475 0.01588 0.01797 0.01930 Eigenvalues --- 0.02370 0.02641 0.02976 0.03251 0.03416 Eigenvalues --- 0.03509 0.03744 0.03809 0.03977 0.04033 Eigenvalues --- 0.04128 0.04545 0.04864 0.05223 0.05825 Eigenvalues --- 0.06207 0.06747 0.06957 0.07349 0.08112 Eigenvalues --- 0.08345 0.08733 0.09661 0.10050 0.11348 Eigenvalues --- 0.11963 0.12903 0.15506 0.18652 0.21554 Eigenvalues --- 0.24892 0.27807 0.29599 0.31536 0.34807 Eigenvalues --- 0.38661 0.39530 0.39685 0.40001 0.40121 Eigenvalues --- 0.40383 0.40483 0.40610 0.42409 0.43442 Eigenvalues --- 0.45080 0.46355 0.50421 0.54257 0.64431 Eigenvalues --- 0.86159 0.94791 1.16083 Eigenvectors required to have negative eigenvalues: R10 R6 R19 R14 D73 1 -0.57740 -0.55185 0.18377 -0.18357 -0.15635 D20 D67 D79 D80 R9 1 0.13526 -0.12395 0.12119 0.11759 0.11612 RFO step: Lambda0=1.883706230D-04 Lambda=-7.97520209D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08380701 RMS(Int)= 0.00324589 Iteration 2 RMS(Cart)= 0.00375023 RMS(Int)= 0.00105052 Iteration 3 RMS(Cart)= 0.00000881 RMS(Int)= 0.00105048 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84178 -0.00292 0.00000 -0.02076 -0.02128 2.82050 R2 2.88747 -0.00141 0.00000 -0.01213 -0.01142 2.87605 R3 2.12331 -0.00053 0.00000 -0.00215 -0.00215 2.12116 R4 2.12563 -0.00109 0.00000 0.00109 0.00109 2.12672 R5 2.63584 0.00053 0.00000 0.01412 0.01320 2.64904 R6 4.08943 -0.00164 0.00000 -0.05249 -0.05117 4.03826 R7 2.08417 -0.00095 0.00000 -0.00174 -0.00174 2.08243 R8 2.81679 0.00309 0.00000 0.01176 0.01222 2.82901 R9 2.64741 -0.00485 0.00000 -0.03142 -0.03184 2.61558 R10 4.13608 -0.00155 0.00000 -0.07455 -0.07524 4.06085 R11 2.08139 -0.00065 0.00000 0.00205 0.00205 2.08344 R12 2.13136 -0.00057 0.00000 0.00167 0.00167 2.13303 R13 2.11701 -0.00140 0.00000 -0.00566 -0.00566 2.11135 R14 2.58313 0.03063 0.00000 0.13791 0.13644 2.71957 R15 2.08136 0.00075 0.00000 -0.00104 -0.00104 2.08032 R16 2.08054 0.00124 0.00000 -0.00536 -0.00536 2.07518 R17 2.66363 -0.00048 0.00000 -0.00676 -0.00694 2.65669 R18 2.66370 0.00149 0.00000 -0.00425 -0.00398 2.65972 R19 2.66812 -0.00009 0.00000 -0.00261 -0.00150 2.66663 R20 2.82828 -0.00113 0.00000 -0.01466 -0.01503 2.81325 R21 2.06634 0.00020 0.00000 -0.00256 -0.00256 2.06378 R22 2.80153 -0.00137 0.00000 0.00395 0.00429 2.80582 R23 2.05911 0.00140 0.00000 0.00909 0.00909 2.06820 R24 2.30620 -0.00063 0.00000 -0.00158 -0.00158 2.30462 R25 2.30769 -0.00078 0.00000 -0.00381 -0.00381 2.30389 A1 1.96463 0.00182 0.00000 -0.01863 -0.01963 1.94501 A2 1.90923 -0.00079 0.00000 0.02286 0.02352 1.93275 A3 1.90149 0.00067 0.00000 0.01101 0.01065 1.91214 A4 1.90941 0.00057 0.00000 0.01683 0.01756 1.92697 A5 1.92057 -0.00241 0.00000 -0.01418 -0.01422 1.90635 A6 1.85527 0.00004 0.00000 -0.01767 -0.01784 1.83742 A7 2.11750 -0.00005 0.00000 0.00355 0.00348 2.12098 A8 1.59279 0.00152 0.00000 0.01310 0.01206 1.60486 A9 2.00263 0.00132 0.00000 0.02327 0.02406 2.02669 A10 1.67691 -0.00179 0.00000 -0.00410 -0.00435 1.67256 A11 2.10335 -0.00121 0.00000 -0.02473 -0.02542 2.07794 A12 1.76533 0.00030 0.00000 -0.01260 -0.01182 1.75352 A13 2.02582 0.00150 0.00000 0.00839 0.01017 2.03599 A14 1.69198 -0.00313 0.00000 0.05057 0.04789 1.73987 A15 2.07202 0.00116 0.00000 -0.01446 -0.01501 2.05701 A16 1.73689 -0.00003 0.00000 -0.04024 -0.04052 1.69637 A17 2.10738 -0.00235 0.00000 -0.00302 -0.00417 2.10320 A18 1.65389 0.00229 0.00000 0.01207 0.01426 1.66815 A19 1.93047 0.00424 0.00000 0.01755 0.01571 1.94618 A20 1.89344 0.00021 0.00000 -0.00585 -0.00433 1.88911 A21 1.95257 -0.00374 0.00000 -0.01396 -0.01461 1.93795 A22 1.86723 -0.00172 0.00000 -0.03126 -0.03106 1.83617 A23 1.95243 -0.00002 0.00000 0.01875 0.01983 1.97226 A24 1.86347 0.00099 0.00000 0.01279 0.01263 1.87610 A25 2.05990 -0.00037 0.00000 0.01917 0.01845 2.07836 A26 2.10101 -0.00068 0.00000 0.00950 0.00965 2.11067 A27 2.10385 0.00119 0.00000 -0.02242 -0.02253 2.08132 A28 2.07534 -0.00623 0.00000 -0.06695 -0.06696 2.00839 A29 2.09592 0.00247 0.00000 0.05854 0.05826 2.15418 A30 2.10339 0.00367 0.00000 0.00484 0.00462 2.10801 A31 1.88540 0.00027 0.00000 -0.00452 -0.00436 1.88104 A32 1.85135 -0.00060 0.00000 -0.02993 -0.03140 1.81995 A33 1.84800 0.00153 0.00000 0.01419 0.01473 1.86273 A34 1.55875 -0.00146 0.00000 -0.04970 -0.05093 1.50783 A35 1.85141 0.00075 0.00000 0.01580 0.01682 1.86823 A36 2.22689 -0.00189 0.00000 -0.04114 -0.04546 2.18143 A37 2.04976 0.00159 0.00000 0.06765 0.06798 2.11775 A38 1.86439 0.00374 0.00000 0.06313 0.06094 1.92533 A39 1.64897 -0.00165 0.00000 0.04395 0.04590 1.69488 A40 1.56554 -0.00095 0.00000 -0.03033 -0.03053 1.53501 A41 1.88129 0.00000 0.00000 -0.01880 -0.02024 1.86105 A42 2.16263 -0.00007 0.00000 0.03935 0.03738 2.20002 A43 2.16873 -0.00035 0.00000 -0.05078 -0.05055 2.11818 A44 1.90545 -0.00054 0.00000 -0.00160 -0.00219 1.90326 A45 2.03105 -0.00049 0.00000 -0.00619 -0.00593 2.02512 A46 2.34667 0.00102 0.00000 0.00771 0.00793 2.35460 A47 1.89769 -0.00050 0.00000 0.01165 0.01205 1.90974 A48 2.02688 0.00081 0.00000 -0.01034 -0.01064 2.01624 A49 2.35860 -0.00031 0.00000 -0.00148 -0.00185 2.35675 D1 -0.22660 -0.00188 0.00000 0.04242 0.04199 -0.18462 D2 1.48204 -0.00305 0.00000 0.04607 0.04475 1.52679 D3 -3.00541 -0.00182 0.00000 0.04135 0.04080 -2.96461 D4 1.89998 -0.00049 0.00000 0.06752 0.06769 1.96767 D5 -2.67456 -0.00166 0.00000 0.07117 0.07045 -2.60411 D6 -0.87883 -0.00043 0.00000 0.06645 0.06650 -0.81232 D7 -2.36192 -0.00051 0.00000 0.06515 0.06557 -2.29635 D8 -0.65327 -0.00168 0.00000 0.06880 0.06832 -0.58495 D9 1.14246 -0.00045 0.00000 0.06407 0.06438 1.20684 D10 -0.44768 0.00111 0.00000 -0.06462 -0.06407 -0.51175 D11 1.59524 0.00156 0.00000 -0.09595 -0.09539 1.49985 D12 -2.63687 0.00071 0.00000 -0.09211 -0.09113 -2.72799 D13 -2.57416 0.00049 0.00000 -0.09314 -0.09316 -2.66733 D14 -0.53125 0.00094 0.00000 -0.12447 -0.12448 -0.65573 D15 1.51983 0.00009 0.00000 -0.12063 -0.12022 1.39961 D16 1.67684 0.00150 0.00000 -0.07342 -0.07347 1.60336 D17 -2.56343 0.00195 0.00000 -0.10475 -0.10480 -2.66822 D18 -0.51235 0.00110 0.00000 -0.10091 -0.10053 -0.61288 D19 0.53240 -0.00022 0.00000 -0.00191 -0.00164 0.53077 D20 -2.81307 0.00069 0.00000 0.02955 0.02946 -2.78361 D21 -1.12924 -0.00090 0.00000 -0.01543 -0.01376 -1.14300 D22 1.80848 0.00001 0.00000 0.01604 0.01733 1.82581 D23 -2.99263 0.00024 0.00000 0.00944 0.00991 -2.98271 D24 -0.05491 0.00116 0.00000 0.04090 0.04100 -0.01391 D25 -0.89685 0.00286 0.00000 -0.08141 -0.08011 -0.97696 D26 -2.85922 0.00161 0.00000 -0.09249 -0.09159 -2.95081 D27 1.35734 0.00019 0.00000 -0.14970 -0.14870 1.20863 D28 1.22700 0.00285 0.00000 -0.07638 -0.07533 1.15167 D29 -0.73537 0.00161 0.00000 -0.08746 -0.08681 -0.82218 D30 -2.80200 0.00019 0.00000 -0.14467 -0.14392 -2.94592 D31 -2.91327 0.00112 0.00000 -0.10679 -0.10604 -3.01931 D32 1.40755 -0.00012 0.00000 -0.11788 -0.11753 1.29002 D33 -0.65908 -0.00155 0.00000 -0.17509 -0.17464 -0.83372 D34 0.89945 0.00069 0.00000 0.07975 0.08058 0.98003 D35 -1.15956 -0.00086 0.00000 0.09558 0.09564 -1.06392 D36 3.08872 -0.00101 0.00000 0.08879 0.08877 -3.10570 D37 -0.91886 0.00202 0.00000 0.09649 0.09824 -0.82063 D38 -2.97788 0.00047 0.00000 0.11232 0.11330 -2.86457 D39 1.27040 0.00032 0.00000 0.10554 0.10643 1.37683 D40 -2.65245 0.00091 0.00000 0.05649 0.05787 -2.59458 D41 1.57173 -0.00064 0.00000 0.07232 0.07294 1.64466 D42 -0.46318 -0.00079 0.00000 0.06553 0.06606 -0.39712 D43 -0.65265 0.00160 0.00000 -0.01043 -0.01033 -0.66298 D44 2.62819 0.00201 0.00000 0.01826 0.01958 2.64777 D45 1.13841 -0.00159 0.00000 0.02831 0.02533 1.16373 D46 -1.86395 -0.00117 0.00000 0.05700 0.05524 -1.80870 D47 2.90814 0.00046 0.00000 0.01612 0.01560 2.92374 D48 -0.09421 0.00088 0.00000 0.04482 0.04552 -0.04870 D49 1.31033 -0.00267 0.00000 -0.12624 -0.12868 1.18165 D50 -3.05105 -0.00253 0.00000 -0.11855 -0.11816 3.11398 D51 -0.88073 -0.00304 0.00000 -0.17024 -0.17042 -1.05114 D52 -0.74900 -0.00343 0.00000 -0.13869 -0.14109 -0.89008 D53 1.17281 -0.00329 0.00000 -0.13100 -0.13056 1.04225 D54 -2.94005 -0.00380 0.00000 -0.18269 -0.18283 -3.12287 D55 -2.88323 -0.00157 0.00000 -0.13036 -0.13202 -3.01524 D56 -0.96142 -0.00143 0.00000 -0.12267 -0.12149 -1.08291 D57 1.20891 -0.00194 0.00000 -0.17436 -0.17376 1.03515 D58 -0.08026 0.00063 0.00000 -0.00967 -0.01005 -0.09031 D59 2.92148 0.00011 0.00000 -0.03412 -0.03448 2.88700 D60 -3.01763 -0.00006 0.00000 -0.04508 -0.04443 -3.06207 D61 -0.01589 -0.00058 0.00000 -0.06953 -0.06886 -0.08475 D62 0.03351 -0.00032 0.00000 -0.00313 -0.00390 0.02961 D63 -3.10341 0.00020 0.00000 0.01148 0.01011 -3.09329 D64 -0.07034 0.00002 0.00000 0.01979 0.02091 -0.04944 D65 3.06469 -0.00052 0.00000 -0.00191 -0.00031 3.06438 D66 -0.26472 -0.00268 0.00000 0.08399 0.08530 -0.17941 D67 -2.01924 -0.00227 0.00000 0.01784 0.01811 -2.00114 D68 1.50399 -0.00113 0.00000 0.10960 0.11154 1.61553 D69 1.69528 -0.00089 0.00000 0.09389 0.09523 1.79050 D70 -0.05925 -0.00049 0.00000 0.02774 0.02803 -0.03122 D71 -2.81920 0.00066 0.00000 0.11950 0.12146 -2.69774 D72 -2.04302 0.00065 0.00000 0.19484 0.19383 -1.84919 D73 2.48564 0.00105 0.00000 0.12869 0.12664 2.61227 D74 -0.27432 0.00220 0.00000 0.22045 0.22007 -0.05425 D75 1.98004 0.00078 0.00000 -0.03645 -0.03728 1.94276 D76 -1.16742 0.00013 0.00000 -0.05485 -0.05513 -1.22255 D77 0.01772 0.00048 0.00000 -0.01562 -0.01554 0.00218 D78 -3.12975 -0.00017 0.00000 -0.03402 -0.03339 3.12005 D79 -2.59829 0.00049 0.00000 -0.06306 -0.06507 -2.66336 D80 0.53743 -0.00016 0.00000 -0.08147 -0.08291 0.45451 D81 -1.82477 -0.00314 0.00000 -0.11070 -0.10935 -1.93412 D82 1.32518 -0.00246 0.00000 -0.08306 -0.08223 1.24294 D83 0.08232 0.00025 0.00000 -0.03079 -0.03154 0.05079 D84 -3.05092 0.00094 0.00000 -0.00314 -0.00442 -3.05534 D85 2.84062 -0.00082 0.00000 -0.09837 -0.09615 2.74447 D86 -0.29262 -0.00014 0.00000 -0.07073 -0.06903 -0.36165 Item Value Threshold Converged? Maximum Force 0.030633 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.305447 0.001800 NO RMS Displacement 0.083390 0.001200 NO Predicted change in Energy=-6.094005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.386997 1.195674 -0.065615 2 6 0 -3.257207 0.350716 0.421525 3 6 0 -2.492979 2.646065 -0.798538 4 6 0 -3.909775 2.241339 -1.063187 5 6 0 -1.992124 0.400644 -0.180267 6 6 0 -1.550819 1.632297 -0.779758 7 8 0 -0.527884 2.282459 2.242787 8 6 0 -2.805974 1.729908 1.990217 9 6 0 -2.596374 2.956763 1.325276 10 6 0 -1.495935 1.314383 2.562388 11 6 0 -1.169137 3.311957 1.528729 12 8 0 -0.471359 4.272521 1.251626 13 8 0 -1.109318 0.371881 3.232852 14 1 0 -3.748827 1.416387 2.443458 15 1 0 -3.353113 3.724560 1.136493 16 1 0 -5.191879 0.559235 -0.520643 17 1 0 -4.875066 1.711797 0.807288 18 1 0 -3.896523 1.770747 -2.089077 19 1 0 -4.612037 3.109507 -1.100995 20 1 0 -3.535077 -0.538347 1.010345 21 1 0 -2.198063 3.679691 -1.043824 22 1 0 -0.495506 1.782285 -1.043804 23 1 0 -1.275460 -0.426354 -0.060443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492543 0.000000 3 C 2.495619 2.709469 0.000000 4 C 1.521941 2.490917 1.497048 0.000000 5 C 2.525992 1.401814 2.382232 2.800910 0.000000 6 C 2.957117 2.448937 1.384104 2.452741 1.439135 7 O 4.626292 3.807602 3.639157 4.729518 3.399473 8 C 2.647921 2.136955 2.952027 3.286824 2.672133 9 C 2.870948 2.836362 2.148909 2.818086 3.027461 10 C 3.908802 2.934967 3.750106 4.453163 2.933134 11 C 4.168358 3.788785 2.759011 3.921141 3.474726 12 O 5.151149 4.881657 3.306883 4.615925 4.399373 13 O 4.722468 3.537999 4.830997 5.458332 3.525557 14 H 2.598350 2.337853 3.687790 3.605968 3.316877 15 H 2.984836 3.450102 2.376410 2.710795 3.825515 16 H 1.122470 2.161970 3.422885 2.183487 3.221714 17 H 1.125413 2.149144 3.020906 2.170456 3.317490 18 H 2.160016 2.954376 2.098002 1.128753 3.024480 19 H 2.187558 3.429950 2.190130 1.117281 3.879385 20 H 2.211399 1.101977 3.807690 3.488063 2.163322 21 H 3.452342 3.788286 1.102508 2.235887 3.397101 22 H 4.055202 3.438542 2.190016 3.445046 2.212350 23 H 3.508941 2.182534 3.386280 3.880940 1.100859 6 7 8 9 10 6 C 0.000000 7 O 3.256515 0.000000 8 C 3.042648 2.357710 0.000000 9 C 2.697881 2.361178 1.411117 0.000000 10 C 3.357681 1.405858 1.488705 2.332128 0.000000 11 C 2.880287 1.407462 2.322733 1.484777 2.272784 12 O 3.501791 2.223948 3.529990 2.500467 3.393882 13 O 4.229020 2.229036 2.503402 3.540028 1.219551 14 H 3.907298 3.341380 1.092105 2.225137 2.258334 15 H 3.361227 3.359384 2.237598 1.094443 3.360244 16 H 3.804723 5.688487 3.656150 3.986502 4.871892 17 H 3.684515 4.613491 2.383440 2.647770 3.828425 18 H 2.689946 5.511318 4.222749 3.841202 5.254257 19 H 3.414147 5.342770 3.836763 3.158009 5.133511 20 H 3.442883 4.303379 2.576183 3.632649 3.162206 21 H 2.163441 3.942533 3.657406 2.508767 4.369489 22 H 1.098136 3.324590 3.813960 3.377215 3.771526 23 H 2.198017 3.633374 3.346214 3.887224 3.155633 11 12 13 14 15 11 C 0.000000 12 O 1.219165 0.000000 13 O 3.398773 4.421227 0.000000 14 H 3.329372 4.507745 2.946378 0.000000 15 H 2.256955 2.935647 4.546405 2.681867 0.000000 16 H 5.287708 6.262007 5.548975 3.406317 4.018263 17 H 4.100597 5.113451 4.675424 2.008166 2.544785 18 H 4.785655 5.399160 6.168328 4.548764 3.810116 19 H 4.337050 4.902310 6.208532 4.021807 2.639987 20 H 4.548762 5.708681 3.413555 2.433205 4.268653 21 H 2.794986 2.932925 5.515155 4.437178 2.467780 22 H 3.067833 3.386865 4.544864 4.783197 4.085590 23 H 4.063464 4.944444 3.392724 3.972752 4.793682 16 17 18 19 20 16 H 0.000000 17 H 1.786664 0.000000 18 H 2.367634 3.057769 0.000000 19 H 2.678976 2.379984 1.811227 0.000000 20 H 2.508705 2.626775 3.881877 4.350222 0.000000 21 H 4.355904 3.803363 2.760686 2.481058 4.878428 22 H 4.881134 4.755213 3.558040 4.325577 4.340950 23 H 4.064666 4.275723 3.976504 4.971701 2.502998 21 22 23 21 H 0.000000 22 H 2.549284 0.000000 23 H 4.321786 2.540356 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298612 0.703313 -0.732350 2 6 0 -1.339932 1.407176 0.169424 3 6 0 -1.291899 -1.294099 0.374442 4 6 0 -2.507168 -0.741944 -0.303351 5 6 0 -0.912332 0.834152 1.375195 6 6 0 -0.825929 -0.598790 1.476785 7 8 0 2.148855 -0.116244 0.242810 8 6 0 0.336570 0.758221 -0.985901 9 6 0 0.219278 -0.647808 -1.009920 10 6 0 1.554289 1.080961 -0.192652 11 6 0 1.388769 -1.184499 -0.269099 12 8 0 1.830737 -2.298420 -0.045031 13 8 0 2.127358 2.109569 0.124936 14 1 0 -0.028098 1.430429 -1.765546 15 1 0 -0.288031 -1.238778 -1.778815 16 1 0 -3.280458 1.245992 -0.769987 17 1 0 -1.907764 0.723955 -1.787512 18 1 0 -3.319088 -0.764121 0.480472 19 1 0 -2.851478 -1.369291 -1.161373 20 1 0 -1.262852 2.498636 0.038561 21 1 0 -1.084975 -2.371343 0.263760 22 1 0 -0.278982 -1.071603 2.303344 23 1 0 -0.492079 1.456790 2.179931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702114 0.8492262 0.6482578 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 468.7295525357 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) = -0.430256285132E-01 A.U. after 16 cycles Convg = 0.2990D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001443811 0.003920806 -0.001080667 2 6 0.013937346 -0.001750799 -0.008572449 3 6 -0.004517932 0.010673714 -0.005781322 4 6 0.002016095 -0.003721253 0.000838974 5 6 0.005544800 0.026778920 -0.012240102 6 6 -0.011810499 -0.042352049 0.021490297 7 8 0.000492257 -0.000683929 0.001097067 8 6 -0.001156881 0.003113762 -0.001325832 9 6 -0.000486453 0.001499788 0.002798287 10 6 -0.001143672 -0.001584092 0.000323690 11 6 0.000889700 0.002284841 0.000948814 12 8 0.002074792 0.004196957 -0.003106340 13 8 -0.000012471 -0.002407174 0.000791704 14 1 0.000858248 -0.001343785 0.004817511 15 1 0.000796902 -0.000550762 0.001121124 16 1 0.002817253 -0.001521946 -0.002549918 17 1 -0.003562762 -0.000391241 -0.002004966 18 1 -0.003235350 0.001789418 -0.000583274 19 1 0.001488357 0.001058311 0.002562841 20 1 0.000052402 0.000375764 0.000891689 21 1 -0.001155014 -0.000209125 -0.001792402 22 1 -0.001165372 -0.000526903 0.000888752 23 1 -0.001277935 0.001350777 0.000466522 ------------------------------------------------------------------- Cartesian Forces: Max 0.042352049 RMS 0.007556029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034355750 RMS 0.003489710 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 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 --- -0.07463 -0.00350 0.00195 0.00816 0.00987 Eigenvalues --- 0.01219 0.01467 0.01630 0.01800 0.01947 Eigenvalues --- 0.02387 0.02650 0.02959 0.03242 0.03448 Eigenvalues --- 0.03589 0.03736 0.03818 0.03949 0.04013 Eigenvalues --- 0.04173 0.04569 0.04887 0.05206 0.05791 Eigenvalues --- 0.06224 0.06744 0.07024 0.07351 0.08108 Eigenvalues --- 0.08374 0.08843 0.09686 0.10044 0.11318 Eigenvalues --- 0.12003 0.12885 0.15369 0.18647 0.21509 Eigenvalues --- 0.25110 0.29071 0.30108 0.31449 0.34813 Eigenvalues --- 0.38703 0.39547 0.39691 0.40006 0.40121 Eigenvalues --- 0.40383 0.40481 0.40678 0.42708 0.43457 Eigenvalues --- 0.45065 0.46375 0.50502 0.54304 0.64357 Eigenvalues --- 0.86169 0.94794 1.16136 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R19 D73 1 -0.58072 -0.54700 -0.18740 0.18671 -0.14601 D20 D79 D80 D67 R9 1 0.13572 0.12482 0.11913 -0.11601 0.11308 RFO step: Lambda0=1.022786904D-04 Lambda=-1.04193800D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.08715387 RMS(Int)= 0.00297659 Iteration 2 RMS(Cart)= 0.00442281 RMS(Int)= 0.00086099 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00086096 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82050 0.00442 0.00000 -0.00260 -0.00223 2.81827 R2 2.87605 -0.00525 0.00000 -0.00723 -0.00629 2.86976 R3 2.12116 -0.00012 0.00000 0.00186 0.00186 2.12302 R4 2.12672 -0.00019 0.00000 -0.00156 -0.00156 2.12517 R5 2.64904 -0.00858 0.00000 -0.02797 -0.02819 2.62085 R6 4.03826 0.00485 0.00000 0.17788 0.17735 4.21561 R7 2.08243 0.00016 0.00000 0.00080 0.00080 2.08323 R8 2.82901 -0.00332 0.00000 0.00397 0.00430 2.83332 R9 2.61558 0.01011 0.00000 0.03695 0.03684 2.65242 R10 4.06085 0.00231 0.00000 -0.03752 -0.03735 4.02350 R11 2.08344 -0.00011 0.00000 -0.00702 -0.00702 2.07642 R12 2.13303 -0.00025 0.00000 0.00144 0.00144 2.13447 R13 2.11135 -0.00020 0.00000 0.00156 0.00156 2.11291 R14 2.71957 -0.03436 0.00000 -0.11883 -0.11913 2.60044 R15 2.08032 -0.00180 0.00000 0.00060 0.00060 2.08092 R16 2.07518 -0.00141 0.00000 0.00361 0.00361 2.07878 R17 2.65669 0.00246 0.00000 0.01532 0.01529 2.67197 R18 2.65972 0.00302 0.00000 0.01133 0.01122 2.67094 R19 2.66663 0.00053 0.00000 0.00555 0.00509 2.67171 R20 2.81325 0.00036 0.00000 -0.01751 -0.01743 2.79582 R21 2.06378 0.00164 0.00000 0.00233 0.00233 2.06611 R22 2.80582 0.00321 0.00000 0.01870 0.01866 2.82448 R23 2.06820 -0.00113 0.00000 0.00179 0.00179 2.06999 R24 2.30462 0.00229 0.00000 0.00304 0.00304 2.30766 R25 2.30389 0.00520 0.00000 0.00598 0.00598 2.30987 A1 1.94501 -0.00205 0.00000 -0.01368 -0.01366 1.93135 A2 1.93275 0.00012 0.00000 -0.01292 -0.01240 1.92035 A3 1.91214 0.00197 0.00000 0.02823 0.02773 1.93987 A4 1.92697 -0.00014 0.00000 0.00782 0.00777 1.93474 A5 1.90635 0.00050 0.00000 -0.00270 -0.00279 1.90355 A6 1.83742 -0.00024 0.00000 -0.00573 -0.00564 1.83178 A7 2.12098 0.00060 0.00000 0.01549 0.01569 2.13668 A8 1.60486 0.00316 0.00000 0.01475 0.01334 1.61820 A9 2.02669 -0.00077 0.00000 0.01411 0.01451 2.04120 A10 1.67256 -0.00120 0.00000 -0.03262 -0.03299 1.63957 A11 2.07794 -0.00005 0.00000 -0.01946 -0.02033 2.05761 A12 1.75352 -0.00130 0.00000 -0.00773 -0.00702 1.74650 A13 2.03599 -0.00411 0.00000 -0.03347 -0.03240 2.00359 A14 1.73987 0.00627 0.00000 0.07299 0.07083 1.81070 A15 2.05701 -0.00065 0.00000 0.01371 0.01338 2.07039 A16 1.69637 -0.00433 0.00000 -0.08026 -0.07885 1.61751 A17 2.10320 0.00465 0.00000 0.02305 0.02231 2.12552 A18 1.66815 -0.00140 0.00000 0.00239 0.00250 1.67065 A19 1.94618 -0.00211 0.00000 0.02027 0.01935 1.96552 A20 1.88911 -0.00084 0.00000 -0.00605 -0.00533 1.88378 A21 1.93795 0.00204 0.00000 0.00221 0.00201 1.93996 A22 1.83617 0.00134 0.00000 -0.00085 -0.00117 1.83500 A23 1.97226 0.00006 0.00000 -0.00948 -0.00871 1.96355 A24 1.87610 -0.00054 0.00000 -0.00747 -0.00763 1.86846 A25 2.07836 0.00256 0.00000 0.00207 0.00163 2.07998 A26 2.11067 -0.00168 0.00000 -0.01834 -0.01814 2.09252 A27 2.08132 -0.00082 0.00000 0.01659 0.01676 2.09808 A28 2.00839 0.00545 0.00000 0.04649 0.04627 2.05465 A29 2.15418 -0.00229 0.00000 -0.04459 -0.04443 2.10975 A30 2.10801 -0.00302 0.00000 -0.00299 -0.00294 2.10507 A31 1.88104 0.00088 0.00000 0.00963 0.00939 1.89044 A32 1.81995 -0.00102 0.00000 -0.03027 -0.03370 1.78624 A33 1.86273 -0.00194 0.00000 -0.05698 -0.05527 1.80746 A34 1.50783 0.00275 0.00000 0.04757 0.04893 1.55676 A35 1.86823 0.00090 0.00000 0.01523 0.01504 1.88328 A36 2.18143 0.00133 0.00000 0.00367 0.00341 2.18484 A37 2.11775 -0.00231 0.00000 -0.00269 -0.00278 2.11497 A38 1.92533 -0.00334 0.00000 0.03673 0.03391 1.95924 A39 1.69488 0.00094 0.00000 0.02069 0.02149 1.71637 A40 1.53501 0.00125 0.00000 -0.00057 0.00035 1.53536 A41 1.86105 0.00069 0.00000 -0.00334 -0.00325 1.85780 A42 2.20002 0.00108 0.00000 0.02552 0.02373 2.22374 A43 2.11818 -0.00135 0.00000 -0.05231 -0.05242 2.06576 A44 1.90326 -0.00057 0.00000 -0.00836 -0.00836 1.89489 A45 2.02512 0.00136 0.00000 0.00674 0.00675 2.03187 A46 2.35460 -0.00079 0.00000 0.00145 0.00142 2.35601 A47 1.90974 -0.00185 0.00000 -0.01134 -0.01155 1.89819 A48 2.01624 0.00278 0.00000 0.02313 0.02323 2.03947 A49 2.35675 -0.00090 0.00000 -0.01145 -0.01139 2.34536 D1 -0.18462 -0.00009 0.00000 -0.00451 -0.00429 -0.18891 D2 1.52679 0.00054 0.00000 -0.03190 -0.03303 1.49376 D3 -2.96461 0.00058 0.00000 -0.03101 -0.03176 -2.99637 D4 1.96767 -0.00165 0.00000 -0.01346 -0.01255 1.95512 D5 -2.60411 -0.00101 0.00000 -0.04085 -0.04129 -2.64540 D6 -0.81232 -0.00097 0.00000 -0.03996 -0.04002 -0.85234 D7 -2.29635 -0.00071 0.00000 -0.01118 -0.01036 -2.30671 D8 -0.58495 -0.00008 0.00000 -0.03857 -0.03909 -0.62404 D9 1.20684 -0.00004 0.00000 -0.03768 -0.03783 1.16902 D10 -0.51175 0.00055 0.00000 0.01887 0.02006 -0.49169 D11 1.49985 0.00051 0.00000 0.02543 0.02615 1.52599 D12 -2.72799 0.00052 0.00000 0.01394 0.01481 -2.71319 D13 -2.66733 0.00195 0.00000 0.03954 0.04000 -2.62733 D14 -0.65573 0.00191 0.00000 0.04610 0.04608 -0.60965 D15 1.39961 0.00192 0.00000 0.03461 0.03474 1.43436 D16 1.60336 0.00203 0.00000 0.04362 0.04407 1.64743 D17 -2.66822 0.00199 0.00000 0.05018 0.05015 -2.61807 D18 -0.61288 0.00200 0.00000 0.03868 0.03881 -0.57407 D19 0.53077 0.00080 0.00000 -0.01025 -0.01063 0.52014 D20 -2.78361 0.00114 0.00000 -0.00639 -0.00732 -2.79093 D21 -1.14300 -0.00230 0.00000 -0.00984 -0.00784 -1.15084 D22 1.82581 -0.00196 0.00000 -0.00598 -0.00454 1.82127 D23 -2.98271 -0.00003 0.00000 0.02399 0.02416 -2.95855 D24 -0.01391 0.00031 0.00000 0.02785 0.02746 0.01356 D25 -0.97696 -0.00118 0.00000 -0.10695 -0.10537 -1.08233 D26 -2.95081 -0.00095 0.00000 -0.08777 -0.08833 -3.03914 D27 1.20863 0.00083 0.00000 -0.09355 -0.09307 1.11557 D28 1.15167 -0.00025 0.00000 -0.09260 -0.09122 1.06045 D29 -0.82218 -0.00002 0.00000 -0.07342 -0.07418 -0.89636 D30 -2.94592 0.00176 0.00000 -0.07920 -0.07892 -3.02484 D31 -3.01931 -0.00093 0.00000 -0.12371 -0.12228 3.14159 D32 1.29002 -0.00070 0.00000 -0.10453 -0.10524 1.18478 D33 -0.83372 0.00108 0.00000 -0.11031 -0.10998 -0.94370 D34 0.98003 -0.00352 0.00000 -0.05916 -0.05879 0.92124 D35 -1.06392 -0.00223 0.00000 -0.06176 -0.06164 -1.12556 D36 -3.10570 -0.00244 0.00000 -0.04730 -0.04731 3.13017 D37 -0.82063 -0.00079 0.00000 0.00292 0.00433 -0.81630 D38 -2.86457 0.00049 0.00000 0.00032 0.00147 -2.86310 D39 1.37683 0.00029 0.00000 0.01478 0.01580 1.39263 D40 -2.59458 -0.00259 0.00000 -0.04570 -0.04564 -2.64022 D41 1.64466 -0.00130 0.00000 -0.04830 -0.04850 1.59616 D42 -0.39712 -0.00150 0.00000 -0.03384 -0.03417 -0.43129 D43 -0.66298 -0.00017 0.00000 0.03415 0.03352 -0.62946 D44 2.64777 -0.00088 0.00000 0.04098 0.04047 2.68824 D45 1.16373 0.00357 0.00000 0.06497 0.06518 1.22891 D46 -1.80870 0.00286 0.00000 0.07180 0.07213 -1.73657 D47 2.92374 0.00034 0.00000 0.02328 0.02287 2.94661 D48 -0.04870 -0.00038 0.00000 0.03011 0.02982 -0.01887 D49 1.18165 0.00032 0.00000 -0.13423 -0.13664 1.04501 D50 3.11398 0.00058 0.00000 -0.11870 -0.12010 2.99388 D51 -1.05114 -0.00059 0.00000 -0.17081 -0.17219 -1.22334 D52 -0.89008 0.00426 0.00000 -0.09551 -0.09541 -0.98549 D53 1.04225 0.00451 0.00000 -0.07998 -0.07887 0.96338 D54 -3.12287 0.00334 0.00000 -0.13209 -0.13096 3.02935 D55 -3.01524 0.00061 0.00000 -0.10417 -0.10508 -3.12033 D56 -1.08291 0.00087 0.00000 -0.08864 -0.08854 -1.17146 D57 1.03515 -0.00031 0.00000 -0.14076 -0.14064 0.89451 D58 -0.09031 0.00000 0.00000 0.00739 0.00701 -0.08331 D59 2.88700 0.00074 0.00000 -0.00383 -0.00433 2.88267 D60 -3.06207 -0.00024 0.00000 0.00707 0.00720 -3.05487 D61 -0.08475 0.00050 0.00000 -0.00414 -0.00413 -0.08889 D62 0.02961 -0.00069 0.00000 -0.01649 -0.01746 0.01215 D63 -3.09329 -0.00101 0.00000 -0.00901 -0.01007 -3.10336 D64 -0.04944 0.00093 0.00000 0.03029 0.03108 -0.01836 D65 3.06438 0.00163 0.00000 0.04034 0.04204 3.10642 D66 -0.17941 0.00256 0.00000 0.12916 0.12884 -0.05058 D67 -2.00114 0.00253 0.00000 0.09229 0.09158 -1.90955 D68 1.61553 0.00206 0.00000 0.17283 0.17271 1.78824 D69 1.79050 0.00030 0.00000 0.05810 0.05853 1.84904 D70 -0.03122 0.00026 0.00000 0.02123 0.02128 -0.00994 D71 -2.69774 -0.00021 0.00000 0.10177 0.10241 -2.59533 D72 -1.84919 -0.00060 0.00000 0.08993 0.09069 -1.75850 D73 2.61227 -0.00063 0.00000 0.05307 0.05344 2.66571 D74 -0.05425 -0.00110 0.00000 0.13360 0.13456 0.08032 D75 1.94276 -0.00137 0.00000 -0.05662 -0.05874 1.88402 D76 -1.22255 -0.00093 0.00000 -0.06607 -0.06805 -1.29060 D77 0.00218 0.00026 0.00000 -0.00361 -0.00312 -0.00094 D78 3.12005 0.00070 0.00000 -0.01306 -0.01243 3.10762 D79 -2.66336 -0.00010 0.00000 -0.03596 -0.03557 -2.69894 D80 0.45451 0.00034 0.00000 -0.04541 -0.04489 0.40962 D81 -1.93412 0.00229 0.00000 -0.07950 -0.07731 -2.01143 D82 1.24294 0.00131 0.00000 -0.09313 -0.09179 1.15115 D83 0.05079 -0.00077 0.00000 -0.03293 -0.03315 0.01764 D84 -3.05534 -0.00175 0.00000 -0.04656 -0.04763 -3.10297 D85 2.74447 0.00044 0.00000 -0.08392 -0.08197 2.66250 D86 -0.36165 -0.00055 0.00000 -0.09755 -0.09645 -0.45810 Item Value Threshold Converged? Maximum Force 0.034356 0.000450 NO RMS Force 0.003490 0.000300 NO Maximum Displacement 0.313853 0.001800 NO RMS Displacement 0.086897 0.001200 NO Predicted change in Energy=-7.411498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.403880 1.128729 -0.104194 2 6 0 -3.231310 0.346043 0.382271 3 6 0 -2.563375 2.693823 -0.788571 4 6 0 -3.959397 2.220172 -1.061987 5 6 0 -1.968799 0.472548 -0.177681 6 6 0 -1.597593 1.676999 -0.730077 7 8 0 -0.509488 2.188409 2.254239 8 6 0 -2.814438 1.792450 2.028668 9 6 0 -2.531219 2.982950 1.320606 10 6 0 -1.547979 1.298132 2.612279 11 6 0 -1.066665 3.233465 1.482801 12 8 0 -0.305275 4.118037 1.119604 13 8 0 -1.234443 0.354695 3.321404 14 1 0 -3.780023 1.539342 2.474731 15 1 0 -3.193104 3.843285 1.173588 16 1 0 -5.146679 0.443778 -0.595361 17 1 0 -4.962774 1.596706 0.752156 18 1 0 -3.922647 1.777684 -2.100569 19 1 0 -4.698307 3.058892 -1.088830 20 1 0 -3.445513 -0.560498 0.971832 21 1 0 -2.299016 3.729036 -1.045085 22 1 0 -0.542228 1.886895 -0.958652 23 1 0 -1.223282 -0.325458 -0.036339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491364 0.000000 3 C 2.511045 2.707226 0.000000 4 C 1.518611 2.475551 1.499326 0.000000 5 C 2.523013 1.386896 2.379237 2.792610 0.000000 6 C 2.927042 2.382811 1.403598 2.446083 1.376095 7 O 4.674550 3.782445 3.705750 4.785419 3.314815 8 C 2.741524 2.230807 2.968559 3.323557 2.706515 9 C 2.995839 2.885113 2.129144 2.880672 2.977129 10 C 3.945136 2.951781 3.813759 4.490582 2.939822 11 C 4.252702 3.772805 2.773173 3.983794 3.345700 12 O 5.218449 4.830453 3.281545 4.659812 4.211871 13 O 4.730664 3.553316 4.912175 5.488123 3.577256 14 H 2.684894 2.470513 3.669086 3.606117 3.384356 15 H 3.235355 3.585853 2.359638 2.866967 3.832326 16 H 1.123456 2.152662 3.431251 2.186996 3.205340 17 H 1.124589 2.167704 3.055261 2.164854 3.330498 18 H 2.153657 2.948226 2.099588 1.129513 3.036182 19 H 2.186715 3.416982 2.186633 1.118105 3.869054 20 H 2.220313 1.102399 3.803655 3.483192 2.137580 21 H 3.475244 3.788292 1.098795 2.243618 3.386170 22 H 4.027068 3.376901 2.182910 3.434938 2.155320 23 H 3.497924 2.158315 3.387884 3.875373 1.101175 6 7 8 9 10 6 C 0.000000 7 O 3.217398 0.000000 8 C 3.017402 2.349566 0.000000 9 C 2.604316 2.364394 1.413809 0.000000 10 C 3.364126 1.413947 1.479483 2.339613 0.000000 11 C 2.757045 1.413402 2.330065 1.494651 2.291919 12 O 3.324165 2.247791 3.539866 2.506721 3.424070 13 O 4.277249 2.242076 2.496936 3.548597 1.221162 14 H 3.879786 3.341602 1.093339 2.230587 2.249250 15 H 3.295814 3.332899 2.253991 1.095392 3.354709 16 H 3.759653 5.715548 3.760824 4.118125 4.895868 17 H 3.678030 4.736890 2.506621 2.856094 3.900004 18 H 2.700789 5.548216 4.275389 3.884994 5.299053 19 H 3.413613 5.429554 3.856375 3.241515 5.169434 20 H 3.364178 4.221528 2.655470 3.676085 3.121892 21 H 2.191364 4.057275 3.669330 2.491396 4.455296 22 H 1.100045 3.227174 3.754456 3.217520 3.756291 23 H 2.152026 3.475021 3.358805 3.807566 3.123564 11 12 13 14 15 11 C 0.000000 12 O 1.222332 0.000000 13 O 3.419930 4.458028 0.000000 14 H 3.349073 4.534304 2.932613 0.000000 15 H 2.233660 2.901372 4.540894 2.710276 0.000000 16 H 5.361681 6.315099 5.536657 3.534611 4.301428 17 H 4.288647 5.308901 4.695112 2.090324 2.890754 18 H 4.807960 5.378862 6.216843 4.583723 3.939422 19 H 4.453379 5.029682 6.225849 3.981362 2.828329 20 H 4.507123 5.636632 3.353639 2.603830 4.415623 21 H 2.855607 2.968536 5.620117 4.401959 2.394778 22 H 2.837072 3.058315 4.598443 4.732043 3.924418 23 H 3.872757 4.682263 3.425955 4.039787 4.766817 16 17 18 19 20 16 H 0.000000 17 H 1.782938 0.000000 18 H 2.354402 3.041818 0.000000 19 H 2.698772 2.365832 1.807418 0.000000 20 H 2.521633 2.646483 3.890296 4.349231 0.000000 21 H 4.370853 3.856490 2.749181 2.491506 4.876732 22 H 4.838960 4.748927 3.569753 4.320129 4.259762 23 H 4.036988 4.277879 3.996352 4.963604 2.451523 21 22 23 21 H 0.000000 22 H 2.547009 0.000000 23 H 4.314359 2.491787 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339155 0.845076 -0.603191 2 6 0 -1.309865 1.389973 0.328376 3 6 0 -1.351174 -1.314464 0.212667 4 6 0 -2.565078 -0.634425 -0.345868 5 6 0 -0.837788 0.672127 1.417101 6 6 0 -0.804884 -0.702002 1.351326 7 8 0 2.156798 -0.120258 0.237023 8 6 0 0.372370 0.775346 -1.001594 9 6 0 0.231495 -0.630986 -1.036840 10 6 0 1.578038 1.091840 -0.204682 11 6 0 1.378732 -1.190743 -0.259343 12 8 0 1.764990 -2.320961 0.000476 13 8 0 2.161082 2.118123 0.108426 14 1 0 0.000937 1.464976 -1.764376 15 1 0 -0.195602 -1.237016 -1.843189 16 1 0 -3.298069 1.420582 -0.496282 17 1 0 -2.032488 0.988790 -1.675573 18 1 0 -3.353261 -0.731331 0.457360 19 1 0 -2.961135 -1.146612 -1.257440 20 1 0 -1.165336 2.482856 0.329342 21 1 0 -1.202902 -2.382783 0.002759 22 1 0 -0.222442 -1.283936 2.080857 23 1 0 -0.348805 1.198793 2.251430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2773703 0.8474363 0.6411675 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 468.4304656051 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) = -0.439001111570E-01 A.U. after 15 cycles Convg = 0.9645D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002506044 0.003430614 0.002534942 2 6 -0.005910925 -0.006353740 0.007983244 3 6 0.000342689 -0.009508448 -0.000276296 4 6 0.001663067 0.003156109 -0.003095100 5 6 -0.002377530 -0.021966078 0.005983288 6 6 0.006729215 0.026927556 -0.011405301 7 8 -0.000238208 0.002670906 -0.001783144 8 6 -0.007593194 0.006482404 -0.009536385 9 6 0.001901683 0.002233166 0.007804605 10 6 0.003034281 0.002985411 -0.000905471 11 6 0.001585269 -0.003556933 0.003286551 12 8 -0.001768079 -0.004484616 0.001927835 13 8 0.000634154 0.001740629 -0.002094463 14 1 0.001562778 -0.002123501 -0.000425518 15 1 -0.002654067 -0.003152650 0.000694582 16 1 0.002782332 -0.000538522 -0.002789964 17 1 0.000263742 -0.001578660 0.000846503 18 1 -0.002462174 0.001808860 -0.000630896 19 1 0.001076331 0.000800163 0.002808246 20 1 -0.002723037 0.001449985 0.002063734 21 1 0.000054759 -0.000355001 -0.002506114 22 1 0.000823517 0.000748741 -0.001032706 23 1 0.000767354 -0.000816396 0.000547825 ------------------------------------------------------------------- Cartesian Forces: Max 0.026927556 RMS 0.005566705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024441670 RMS 0.002732554 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 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 --- -0.07607 -0.00911 0.00328 0.00814 0.00979 Eigenvalues --- 0.01304 0.01478 0.01647 0.01805 0.01942 Eigenvalues --- 0.02396 0.02650 0.03008 0.03226 0.03442 Eigenvalues --- 0.03733 0.03795 0.03824 0.03948 0.04122 Eigenvalues --- 0.04363 0.04640 0.04940 0.05215 0.05889 Eigenvalues --- 0.06305 0.06757 0.07169 0.07358 0.08108 Eigenvalues --- 0.08391 0.08849 0.09693 0.10199 0.11369 Eigenvalues --- 0.12111 0.12884 0.15402 0.18657 0.21673 Eigenvalues --- 0.25315 0.29415 0.31466 0.31903 0.35052 Eigenvalues --- 0.38822 0.39563 0.39697 0.40027 0.40122 Eigenvalues --- 0.40382 0.40482 0.40772 0.43025 0.43682 Eigenvalues --- 0.45064 0.46737 0.50456 0.54256 0.64429 Eigenvalues --- 0.86207 0.94806 1.16214 Eigenvectors required to have negative eigenvalues: R10 R6 R19 R14 D73 1 -0.56796 -0.56244 0.18637 -0.18511 -0.15467 D20 D79 D67 D80 R5 1 0.13647 0.13129 -0.12808 0.12773 0.11419 RFO step: Lambda0=5.622132072D-04 Lambda=-1.26084918D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.08039957 RMS(Int)= 0.00336244 Iteration 2 RMS(Cart)= 0.00425390 RMS(Int)= 0.00119706 Iteration 3 RMS(Cart)= 0.00001034 RMS(Int)= 0.00119704 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81827 -0.00133 0.00000 -0.00118 -0.00298 2.81529 R2 2.86976 0.00300 0.00000 0.00604 0.00407 2.87383 R3 2.12302 -0.00029 0.00000 0.00041 0.00041 2.12343 R4 2.12517 -0.00014 0.00000 -0.00081 -0.00081 2.12436 R5 2.62085 0.00549 0.00000 0.04031 0.04090 2.66175 R6 4.21561 -0.00295 0.00000 -0.16503 -0.16416 4.05145 R7 2.08323 0.00044 0.00000 -0.00024 -0.00024 2.08299 R8 2.83332 -0.00182 0.00000 -0.01136 -0.01168 2.82164 R9 2.65242 -0.00373 0.00000 -0.00741 -0.00694 2.64548 R10 4.02350 0.00451 0.00000 -0.01483 -0.01497 4.00853 R11 2.07642 0.00026 0.00000 0.00562 0.00562 2.08204 R12 2.13447 -0.00021 0.00000 -0.00262 -0.00262 2.13185 R13 2.11291 -0.00018 0.00000 0.00211 0.00211 2.11502 R14 2.60044 0.02444 0.00000 0.07406 0.07522 2.67567 R15 2.08092 0.00118 0.00000 -0.00150 -0.00150 2.07942 R16 2.07878 0.00115 0.00000 -0.00017 -0.00017 2.07862 R17 2.67197 -0.00276 0.00000 -0.00991 -0.00971 2.66226 R18 2.67094 -0.00623 0.00000 -0.02936 -0.02884 2.64210 R19 2.67171 -0.00574 0.00000 -0.00245 -0.00186 2.66986 R20 2.79582 0.00182 0.00000 0.02173 0.02133 2.81715 R21 2.06611 -0.00106 0.00000 -0.00330 -0.00330 2.06282 R22 2.82448 -0.00022 0.00000 -0.00154 -0.00141 2.82308 R23 2.06999 -0.00097 0.00000 -0.00356 -0.00356 2.06643 R24 2.30766 -0.00240 0.00000 -0.00269 -0.00269 2.30497 R25 2.30987 -0.00492 0.00000 -0.00546 -0.00546 2.30441 A1 1.93135 0.00435 0.00000 0.04878 0.04677 1.97812 A2 1.92035 -0.00119 0.00000 -0.01730 -0.01556 1.90479 A3 1.93987 -0.00272 0.00000 -0.03459 -0.03506 1.90481 A4 1.93474 -0.00180 0.00000 -0.02828 -0.02691 1.90783 A5 1.90355 -0.00055 0.00000 0.00279 0.00345 1.90701 A6 1.83178 0.00168 0.00000 0.02623 0.02563 1.85741 A7 2.13668 -0.00160 0.00000 -0.03215 -0.03119 2.10549 A8 1.61820 -0.00529 0.00000 -0.05901 -0.05931 1.55889 A9 2.04120 0.00125 0.00000 -0.00693 -0.00731 2.03389 A10 1.63957 0.00254 0.00000 0.06649 0.06450 1.70407 A11 2.05761 0.00073 0.00000 0.03369 0.03313 2.09073 A12 1.74650 0.00152 0.00000 0.00601 0.00570 1.75220 A13 2.00359 0.00338 0.00000 0.03754 0.03815 2.04175 A14 1.81070 -0.00479 0.00000 -0.05005 -0.05044 1.76026 A15 2.07039 -0.00099 0.00000 -0.03794 -0.03828 2.03211 A16 1.61751 0.00279 0.00000 0.03003 0.02894 1.64646 A17 2.12552 -0.00241 0.00000 -0.00967 -0.00994 2.11558 A18 1.67065 0.00180 0.00000 0.04206 0.04302 1.71367 A19 1.96552 -0.00002 0.00000 0.00430 0.00139 1.96691 A20 1.88378 0.00015 0.00000 -0.00002 0.00218 1.88596 A21 1.93996 0.00003 0.00000 0.00341 0.00266 1.94262 A22 1.83500 0.00107 0.00000 0.02251 0.02235 1.85735 A23 1.96355 -0.00102 0.00000 -0.02267 -0.02073 1.94282 A24 1.86846 -0.00011 0.00000 -0.00610 -0.00640 1.86206 A25 2.07998 -0.00333 0.00000 -0.00732 -0.00891 2.07108 A26 2.09252 0.00142 0.00000 0.00091 0.00170 2.09422 A27 2.09808 0.00178 0.00000 0.00539 0.00615 2.10423 A28 2.05465 -0.00229 0.00000 -0.00562 -0.00731 2.04734 A29 2.10975 0.00042 0.00000 0.00284 0.00366 2.11342 A30 2.10507 0.00177 0.00000 0.00291 0.00379 2.10886 A31 1.89044 -0.00228 0.00000 -0.01002 -0.00985 1.88059 A32 1.78624 0.00423 0.00000 0.07740 0.07494 1.86119 A33 1.80746 -0.00084 0.00000 -0.06332 -0.06287 1.74459 A34 1.55676 -0.00253 0.00000 0.00839 0.00542 1.56219 A35 1.88328 -0.00213 0.00000 -0.01719 -0.01635 1.86692 A36 2.18484 0.00062 0.00000 0.04818 0.04707 2.23191 A37 2.11497 0.00129 0.00000 -0.04243 -0.04241 2.07256 A38 1.95924 0.00013 0.00000 -0.04724 -0.04952 1.90972 A39 1.71637 0.00013 0.00000 0.04937 0.05124 1.76761 A40 1.53536 0.00023 0.00000 0.03878 0.03745 1.57281 A41 1.85780 0.00004 0.00000 -0.00171 -0.00260 1.85520 A42 2.22374 -0.00228 0.00000 -0.03893 -0.03666 2.18709 A43 2.06576 0.00219 0.00000 0.02263 0.02063 2.08639 A44 1.89489 0.00194 0.00000 0.01164 0.01087 1.90576 A45 2.03187 -0.00234 0.00000 -0.01319 -0.01282 2.01905 A46 2.35601 0.00040 0.00000 0.00182 0.00218 2.35819 A47 1.89819 0.00241 0.00000 0.01783 0.01782 1.91600 A48 2.03947 -0.00309 0.00000 -0.01944 -0.01952 2.01995 A49 2.34536 0.00068 0.00000 0.00195 0.00187 2.34723 D1 -0.18891 -0.00022 0.00000 -0.09162 -0.09224 -0.28115 D2 1.49376 -0.00080 0.00000 -0.05431 -0.05618 1.43758 D3 -2.99637 -0.00168 0.00000 -0.08002 -0.08145 -3.07782 D4 1.95512 -0.00036 0.00000 -0.10620 -0.10577 1.84935 D5 -2.64540 -0.00094 0.00000 -0.06889 -0.06971 -2.71510 D6 -0.85234 -0.00182 0.00000 -0.09461 -0.09498 -0.94732 D7 -2.30671 -0.00064 0.00000 -0.10504 -0.10389 -2.41060 D8 -0.62404 -0.00122 0.00000 -0.06773 -0.06783 -0.69187 D9 1.16902 -0.00210 0.00000 -0.09344 -0.09310 1.07591 D10 -0.49169 0.00017 0.00000 0.11467 0.11612 -0.37556 D11 1.52599 0.00155 0.00000 0.14449 0.14565 1.67165 D12 -2.71319 0.00153 0.00000 0.13901 0.14071 -2.57248 D13 -2.62733 -0.00008 0.00000 0.12247 0.12296 -2.50437 D14 -0.60965 0.00130 0.00000 0.15229 0.15249 -0.45716 D15 1.43436 0.00128 0.00000 0.14681 0.14755 1.58190 D16 1.64743 -0.00078 0.00000 0.10500 0.10523 1.75266 D17 -2.61807 0.00061 0.00000 0.13482 0.13476 -2.48331 D18 -0.57407 0.00058 0.00000 0.12934 0.12982 -0.44425 D19 0.52014 -0.00152 0.00000 0.02650 0.02548 0.54563 D20 -2.79093 -0.00224 0.00000 0.02021 0.01916 -2.77177 D21 -1.15084 0.00335 0.00000 0.05822 0.06019 -1.09066 D22 1.82127 0.00264 0.00000 0.05193 0.05387 1.87513 D23 -2.95855 0.00004 0.00000 0.00731 0.00654 -2.95202 D24 0.01356 -0.00068 0.00000 0.00102 0.00022 0.01377 D25 -1.08233 0.00167 0.00000 -0.08512 -0.08695 -1.16928 D26 -3.03914 0.00278 0.00000 -0.07240 -0.07102 -3.11016 D27 1.11557 0.00225 0.00000 -0.02222 -0.02180 1.09377 D28 1.06045 -0.00028 0.00000 -0.11745 -0.12076 0.93969 D29 -0.89636 0.00083 0.00000 -0.10473 -0.10482 -1.00119 D30 -3.02484 0.00030 0.00000 -0.05455 -0.05560 -3.08044 D31 3.14159 0.00136 0.00000 -0.06555 -0.06751 3.07408 D32 1.18478 0.00247 0.00000 -0.05283 -0.05158 1.13320 D33 -0.94370 0.00193 0.00000 -0.00265 -0.00236 -0.94606 D34 0.92124 0.00065 0.00000 -0.07918 -0.07796 0.84328 D35 -1.12556 -0.00017 0.00000 -0.09508 -0.09522 -1.22078 D36 3.13017 -0.00016 0.00000 -0.08972 -0.09008 3.04009 D37 -0.81630 -0.00121 0.00000 -0.10040 -0.09627 -0.91257 D38 -2.86310 -0.00203 0.00000 -0.11629 -0.11353 -2.97663 D39 1.39263 -0.00202 0.00000 -0.11093 -0.10839 1.28424 D40 -2.64022 0.00002 0.00000 -0.10477 -0.10331 -2.74352 D41 1.59616 -0.00080 0.00000 -0.12066 -0.12056 1.47560 D42 -0.43129 -0.00079 0.00000 -0.11530 -0.11543 -0.54671 D43 -0.62946 0.00005 0.00000 0.00985 0.01021 -0.61925 D44 2.68824 0.00048 0.00000 0.00873 0.00899 2.69723 D45 1.22891 -0.00330 0.00000 -0.02422 -0.02413 1.20478 D46 -1.73657 -0.00287 0.00000 -0.02533 -0.02535 -1.76192 D47 2.94661 0.00026 0.00000 0.04327 0.04351 2.99012 D48 -0.01887 0.00070 0.00000 0.04216 0.04229 0.02342 D49 1.04501 0.00029 0.00000 -0.06035 -0.05781 0.98720 D50 2.99388 0.00044 0.00000 -0.05280 -0.05294 2.94094 D51 -1.22334 0.00269 0.00000 -0.02227 -0.02086 -1.24419 D52 -0.98549 -0.00323 0.00000 -0.09976 -0.09632 -1.08182 D53 0.96338 -0.00308 0.00000 -0.09220 -0.09145 0.87193 D54 3.02935 -0.00083 0.00000 -0.06168 -0.05937 2.96998 D55 -3.12033 -0.00142 0.00000 -0.09941 -0.09794 3.06491 D56 -1.17146 -0.00127 0.00000 -0.09186 -0.09308 -1.26453 D57 0.89451 0.00098 0.00000 -0.06133 -0.06099 0.83352 D58 -0.08331 -0.00017 0.00000 0.00299 0.00299 -0.08032 D59 2.88267 -0.00074 0.00000 0.00410 0.00419 2.88686 D60 -3.05487 0.00058 0.00000 0.00975 0.00980 -3.04507 D61 -0.08889 0.00001 0.00000 0.01086 0.01100 -0.07789 D62 0.01215 0.00070 0.00000 -0.00018 -0.00049 0.01166 D63 -3.10336 0.00072 0.00000 -0.00888 -0.00955 -3.11291 D64 -0.01836 -0.00056 0.00000 0.02048 0.02106 0.00269 D65 3.10642 -0.00040 0.00000 0.03738 0.03770 -3.13907 D66 -0.05058 0.00036 0.00000 0.11272 0.11438 0.06380 D67 -1.90955 0.00014 0.00000 0.07648 0.07781 -1.83174 D68 1.78824 -0.00065 0.00000 0.09991 0.10144 1.88968 D69 1.84904 0.00046 0.00000 0.06908 0.06921 1.91824 D70 -0.00994 0.00024 0.00000 0.03284 0.03264 0.02270 D71 -2.59533 -0.00055 0.00000 0.05628 0.05627 -2.53907 D72 -1.75850 0.00023 0.00000 0.02937 0.02859 -1.72991 D73 2.66571 0.00001 0.00000 -0.00687 -0.00798 2.65773 D74 0.08032 -0.00078 0.00000 0.01656 0.01565 0.09596 D75 1.88402 0.00300 0.00000 0.03196 0.03021 1.91423 D76 -1.29060 0.00292 0.00000 0.04269 0.04151 -1.24910 D77 -0.00094 -0.00057 0.00000 -0.02135 -0.02121 -0.02215 D78 3.10762 -0.00066 0.00000 -0.01061 -0.00991 3.09771 D79 -2.69894 -0.00019 0.00000 -0.01216 -0.01277 -2.71171 D80 0.40962 -0.00028 0.00000 -0.00143 -0.00148 0.40815 D81 -2.01143 0.00003 0.00000 -0.00135 -0.00001 -2.01144 D82 1.15115 -0.00012 0.00000 -0.02220 -0.02079 1.13037 D83 0.01764 0.00023 0.00000 -0.03343 -0.03419 -0.01655 D84 -3.10297 0.00008 0.00000 -0.05428 -0.05496 3.12526 D85 2.66250 -0.00066 0.00000 -0.07663 -0.07718 2.58533 D86 -0.45810 -0.00082 0.00000 -0.09747 -0.09795 -0.55605 Item Value Threshold Converged? Maximum Force 0.024442 0.000450 NO RMS Force 0.002733 0.000300 NO Maximum Displacement 0.352235 0.001800 NO RMS Displacement 0.080394 0.001200 NO Predicted change in Energy=-8.868745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.345510 1.091898 -0.069448 2 6 0 -3.164997 0.336962 0.436440 3 6 0 -2.564153 2.690034 -0.822581 4 6 0 -3.975254 2.235621 -1.000865 5 6 0 -1.909556 0.464370 -0.189351 6 6 0 -1.575974 1.698737 -0.797496 7 8 0 -0.570970 2.151318 2.308435 8 6 0 -2.885140 1.835278 1.944152 9 6 0 -2.512611 3.020851 1.272051 10 6 0 -1.658808 1.307570 2.607498 11 6 0 -1.046880 3.191757 1.504822 12 8 0 -0.216267 4.013389 1.155484 13 8 0 -1.408876 0.360163 3.333935 14 1 0 -3.860036 1.581105 2.364333 15 1 0 -3.145793 3.904048 1.150374 16 1 0 -5.033420 0.383636 -0.605904 17 1 0 -4.925343 1.497742 0.803951 18 1 0 -4.058552 1.863043 -2.062427 19 1 0 -4.692928 3.088796 -0.902435 20 1 0 -3.376015 -0.542382 1.066698 21 1 0 -2.334622 3.716912 -1.149283 22 1 0 -0.537874 1.924218 -1.082821 23 1 0 -1.147856 -0.318951 -0.058730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489786 0.000000 3 C 2.508881 2.735524 0.000000 4 C 1.520766 2.515406 1.493145 0.000000 5 C 2.518340 1.408537 2.404798 2.839540 0.000000 6 C 2.927224 2.429407 1.399927 2.467012 1.415902 7 O 4.585177 3.677666 3.750501 4.748445 3.297960 8 C 2.596128 2.143937 2.913495 3.165715 2.717165 9 C 2.979932 2.885673 2.121221 2.814615 3.005821 10 C 3.798805 2.814991 3.807401 4.387196 2.931932 11 C 4.215293 3.711834 2.823234 3.970899 3.324616 12 O 5.204442 4.767404 3.343140 4.684046 4.155881 13 O 4.554368 3.388211 4.903019 5.375326 3.560208 14 H 2.529486 2.397445 3.614618 3.430193 3.401878 15 H 3.291728 3.637880 2.388449 2.845959 3.892882 16 H 1.123673 2.140015 3.385809 2.169229 3.152548 17 H 1.124163 2.140395 3.105219 2.168985 3.339083 18 H 2.156149 3.061323 2.110535 1.128125 3.175355 19 H 2.191385 3.420489 2.167272 1.119219 3.891433 20 H 2.213960 1.102271 3.831058 3.514428 2.177547 21 H 3.478565 3.824669 1.101770 2.215384 3.417773 22 H 4.027130 3.424808 2.181744 3.452430 2.193389 23 H 3.495083 2.178135 3.412236 3.925256 1.100383 6 7 8 9 10 6 C 0.000000 7 O 3.295704 0.000000 8 C 3.041248 2.363888 0.000000 9 C 2.628363 2.366463 1.412827 0.000000 10 C 3.428390 1.408808 1.490770 2.334037 0.000000 11 C 2.794587 1.398141 2.326423 1.493907 2.267269 12 O 3.319721 2.218653 3.533985 2.504380 3.392746 13 O 4.346081 2.227549 2.507353 3.542437 1.219736 14 H 3.902299 3.338596 1.091595 2.254219 2.231447 15 H 3.334955 3.323084 2.231106 1.093510 3.328068 16 H 3.704070 5.615294 3.636641 4.103181 4.750538 17 H 3.717970 4.653084 2.361444 2.891410 3.736201 18 H 2.791100 5.599175 4.174966 3.853465 5.279728 19 H 3.414480 5.308398 3.597563 3.080063 4.969736 20 H 3.426074 4.082426 2.581502 3.672092 2.957226 21 H 2.184566 4.185375 3.662370 2.525675 4.513874 22 H 1.099957 3.399013 3.831466 3.263068 3.905791 23 H 2.190919 3.469654 3.416196 3.845492 3.164714 11 12 13 14 15 11 C 0.000000 12 O 1.219440 0.000000 13 O 3.390372 4.417469 0.000000 14 H 3.353626 4.544709 2.904998 0.000000 15 H 2.244645 2.931571 4.510426 2.716598 0.000000 16 H 5.313493 6.283515 5.353522 3.410729 4.363593 17 H 4.289916 5.350463 4.478888 1.891195 3.012825 18 H 4.853959 5.453632 6.196786 4.440170 3.914194 19 H 4.370258 5.013023 6.014754 3.693050 2.696717 20 H 4.422738 5.544992 3.134419 2.535218 4.453172 21 H 2.996388 3.144404 5.676619 4.385665 2.445698 22 H 2.926028 3.078648 4.765779 4.799725 3.963348 23 H 3.844472 4.594709 3.469798 4.103337 4.825703 16 17 18 19 20 16 H 0.000000 17 H 1.800168 0.000000 18 H 2.293572 3.016769 0.000000 19 H 2.742582 2.344616 1.802910 0.000000 20 H 2.530237 2.575181 4.005415 4.335573 0.000000 21 H 4.323135 3.930862 2.691207 2.452972 4.912907 22 H 4.776063 4.794964 3.654934 4.318941 4.331235 23 H 3.986306 4.279486 4.153077 4.989200 2.506233 21 22 23 21 H 0.000000 22 H 2.538990 0.000000 23 H 4.345792 2.540206 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264110 0.902779 -0.544502 2 6 0 -1.217515 1.382785 0.400853 3 6 0 -1.382850 -1.337315 0.162496 4 6 0 -2.524655 -0.592284 -0.446350 5 6 0 -0.813700 0.585647 1.489651 6 6 0 -0.850041 -0.822931 1.350485 7 8 0 2.150712 -0.081056 0.207345 8 6 0 0.289479 0.752770 -0.987858 9 6 0 0.225420 -0.657562 -1.042072 10 6 0 1.515054 1.103192 -0.214836 11 6 0 1.401423 -1.160551 -0.270205 12 8 0 1.825008 -2.267402 0.017008 13 8 0 2.070680 2.142453 0.099763 14 1 0 -0.094990 1.469633 -1.715781 15 1 0 -0.156077 -1.241029 -1.884562 16 1 0 -3.220137 1.460154 -0.349604 17 1 0 -1.956339 1.157408 -1.595302 18 1 0 -3.408388 -0.749105 0.237089 19 1 0 -2.806947 -1.021978 -1.440496 20 1 0 -1.030387 2.468917 0.418180 21 1 0 -1.314746 -2.410785 -0.076083 22 1 0 -0.329352 -1.473895 2.068143 23 1 0 -0.324848 1.049541 2.359518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2685884 0.8639629 0.6536560 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 469.4529650038 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) = -0.456405743689E-01 A.U. after 15 cycles Convg = 0.6291D-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 6 -0.005228106 -0.000122695 -0.003859835 2 6 0.013947723 0.009294187 -0.004032980 3 6 0.000203647 -0.001622879 0.005847212 4 6 0.001736239 -0.001540047 -0.001125732 5 6 -0.003734422 0.018230924 -0.005023599 6 6 -0.006454622 -0.023296966 0.011763114 7 8 0.000776908 -0.004760096 0.002896632 8 6 0.008498833 -0.009907501 0.002993571 9 6 -0.001438588 0.003653289 -0.003522397 10 6 -0.001373469 0.000400999 0.000664518 11 6 -0.002496415 0.004759373 -0.003738368 12 8 0.002621797 0.005273868 -0.002208409 13 8 -0.000698359 -0.002558236 0.000800793 14 1 -0.000206763 0.002973913 0.003587233 15 1 -0.001112897 -0.000258301 -0.001213447 16 1 0.000471320 -0.000477410 -0.001092082 17 1 -0.005814000 -0.001196437 -0.003602338 18 1 -0.000878514 0.001458336 -0.000514301 19 1 0.000128893 -0.000251684 0.002797278 20 1 0.000452105 0.000718421 -0.000226715 21 1 0.001464433 -0.000676975 -0.000061502 22 1 -0.000747031 -0.001448266 -0.000552897 23 1 -0.000118713 0.001354183 -0.000575751 ------------------------------------------------------------------- Cartesian Forces: Max 0.023296966 RMS 0.005251179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024377764 RMS 0.002977389 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 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 --- -0.07855 -0.00570 0.00338 0.00815 0.00994 Eigenvalues --- 0.01428 0.01513 0.01677 0.01806 0.01967 Eigenvalues --- 0.02453 0.02670 0.03022 0.03273 0.03473 Eigenvalues --- 0.03742 0.03830 0.03851 0.03976 0.04176 Eigenvalues --- 0.04452 0.04659 0.04980 0.05230 0.05984 Eigenvalues --- 0.06559 0.06818 0.07311 0.07382 0.08143 Eigenvalues --- 0.08422 0.08854 0.09701 0.10439 0.11455 Eigenvalues --- 0.12232 0.12998 0.15892 0.18671 0.21886 Eigenvalues --- 0.25406 0.29480 0.31730 0.33034 0.35350 Eigenvalues --- 0.38965 0.39570 0.39706 0.40049 0.40123 Eigenvalues --- 0.40384 0.40494 0.40828 0.43132 0.44128 Eigenvalues --- 0.45153 0.47328 0.50520 0.54519 0.64699 Eigenvalues --- 0.86254 0.94816 1.16286 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 -0.57087 -0.55923 0.18857 -0.18533 -0.15374 D20 D80 D79 A39 R5 1 0.13870 0.12266 0.12233 0.11648 0.11468 RFO step: Lambda0=6.396170021D-04 Lambda=-1.19892174D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08813043 RMS(Int)= 0.00989121 Iteration 2 RMS(Cart)= 0.00942085 RMS(Int)= 0.00124484 Iteration 3 RMS(Cart)= 0.00013543 RMS(Int)= 0.00123754 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00123754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81529 0.00651 0.00000 0.02185 0.02138 2.83667 R2 2.87383 -0.00456 0.00000 0.00393 0.00456 2.87839 R3 2.12343 0.00053 0.00000 0.00434 0.00434 2.12777 R4 2.12436 -0.00023 0.00000 -0.00448 -0.00448 2.11988 R5 2.66175 -0.00953 0.00000 -0.04769 -0.04729 2.61446 R6 4.05145 0.00162 0.00000 0.16910 0.16801 4.21947 R7 2.08299 -0.00079 0.00000 -0.00016 -0.00016 2.08283 R8 2.82164 -0.00038 0.00000 -0.00769 -0.00646 2.81517 R9 2.64548 0.00012 0.00000 -0.02242 -0.02281 2.62266 R10 4.00853 -0.00374 0.00000 0.04012 0.04077 4.04929 R11 2.08204 -0.00031 0.00000 0.00490 0.00490 2.08695 R12 2.13185 0.00007 0.00000 -0.00155 -0.00155 2.13030 R13 2.11502 -0.00003 0.00000 0.00393 0.00393 2.11895 R14 2.67567 -0.02438 0.00000 -0.04213 -0.04212 2.63354 R15 2.07942 -0.00111 0.00000 0.00126 0.00126 2.08068 R16 2.07862 -0.00086 0.00000 0.00029 0.00029 2.07890 R17 2.66226 0.00216 0.00000 0.00700 0.00704 2.66930 R18 2.64210 0.00770 0.00000 0.03597 0.03637 2.67847 R19 2.66986 0.00354 0.00000 -0.01942 -0.02043 2.64942 R20 2.81715 -0.00114 0.00000 -0.01578 -0.01616 2.80098 R21 2.06282 0.00087 0.00000 0.00139 0.00139 2.06421 R22 2.82308 0.00030 0.00000 -0.00179 -0.00157 2.82151 R23 2.06643 0.00057 0.00000 -0.00003 -0.00003 2.06640 R24 2.30497 0.00232 0.00000 0.00329 0.00329 2.30826 R25 2.30441 0.00597 0.00000 0.00531 0.00531 2.30972 A1 1.97812 -0.00588 0.00000 -0.01496 -0.02192 1.95620 A2 1.90479 0.00191 0.00000 -0.01430 -0.01378 1.89102 A3 1.90481 0.00425 0.00000 0.03543 0.03903 1.94384 A4 1.90783 0.00187 0.00000 0.00260 0.00477 1.91260 A5 1.90701 0.00034 0.00000 0.01039 0.01201 1.91902 A6 1.85741 -0.00229 0.00000 -0.01956 -0.02042 1.83699 A7 2.10549 0.00075 0.00000 0.01383 0.01130 2.11679 A8 1.55889 0.00782 0.00000 0.09877 0.09888 1.65777 A9 2.03389 -0.00146 0.00000 -0.01090 -0.00799 2.02590 A10 1.70407 -0.00333 0.00000 -0.03572 -0.03617 1.66790 A11 2.09073 -0.00011 0.00000 -0.01048 -0.01138 2.07935 A12 1.75220 -0.00185 0.00000 -0.03706 -0.03763 1.71457 A13 2.04175 -0.00191 0.00000 0.04708 0.04562 2.08736 A14 1.76026 0.00683 0.00000 0.01382 0.01104 1.77129 A15 2.03211 -0.00080 0.00000 -0.02013 -0.01902 2.01309 A16 1.64646 -0.00287 0.00000 0.03384 0.03389 1.68034 A17 2.11558 0.00198 0.00000 -0.02489 -0.02422 2.09136 A18 1.71367 -0.00206 0.00000 -0.05114 -0.05167 1.66200 A19 1.96691 0.00032 0.00000 0.00380 -0.00075 1.96617 A20 1.88596 0.00091 0.00000 0.02662 0.02632 1.91228 A21 1.94262 -0.00151 0.00000 -0.02767 -0.02466 1.91796 A22 1.85735 -0.00152 0.00000 -0.00589 -0.00334 1.85401 A23 1.94282 0.00149 0.00000 0.00334 0.00316 1.94598 A24 1.86206 0.00029 0.00000 0.00182 0.00131 1.86337 A25 2.07108 0.00409 0.00000 0.00328 0.00218 2.07326 A26 2.09422 -0.00094 0.00000 0.01767 0.01826 2.11248 A27 2.10423 -0.00301 0.00000 -0.02198 -0.02139 2.08284 A28 2.04734 0.00117 0.00000 -0.01770 -0.01968 2.02766 A29 2.11342 0.00043 0.00000 0.01472 0.01557 2.12898 A30 2.10886 -0.00150 0.00000 0.00116 0.00218 2.11104 A31 1.88059 0.00126 0.00000 0.00794 0.00791 1.88850 A32 1.86119 -0.00381 0.00000 -0.02016 -0.02085 1.84033 A33 1.74459 0.00104 0.00000 -0.00467 -0.00523 1.73936 A34 1.56219 0.00283 0.00000 0.01681 0.01697 1.57915 A35 1.86692 0.00170 0.00000 0.00939 0.01052 1.87744 A36 2.23191 -0.00098 0.00000 -0.04830 -0.04963 2.18228 A37 2.07256 -0.00085 0.00000 0.04407 0.04439 2.11694 A38 1.90972 -0.00118 0.00000 -0.01948 -0.01953 1.89019 A39 1.76761 -0.00104 0.00000 -0.05576 -0.05479 1.71282 A40 1.57281 0.00115 0.00000 0.03118 0.03046 1.60327 A41 1.85520 0.00075 0.00000 0.01693 0.01644 1.87164 A42 2.18709 0.00081 0.00000 0.01443 0.01386 2.20095 A43 2.08639 -0.00114 0.00000 -0.01104 -0.01086 2.07554 A44 1.90576 -0.00105 0.00000 -0.00775 -0.00856 1.89720 A45 2.01905 0.00211 0.00000 0.01447 0.01479 2.03384 A46 2.35819 -0.00104 0.00000 -0.00638 -0.00605 2.35214 A47 1.91600 -0.00265 0.00000 -0.02681 -0.02667 1.88934 A48 2.01995 0.00351 0.00000 0.02290 0.02281 2.04276 A49 2.34723 -0.00086 0.00000 0.00391 0.00382 2.35105 D1 -0.28115 -0.00216 0.00000 -0.16965 -0.17054 -0.45169 D2 1.43758 -0.00132 0.00000 -0.15124 -0.15084 1.28674 D3 -3.07782 0.00044 0.00000 -0.14369 -0.14362 3.06175 D4 1.84935 -0.00237 0.00000 -0.18688 -0.18850 1.66086 D5 -2.71510 -0.00153 0.00000 -0.16847 -0.16879 -2.88390 D6 -0.94732 0.00023 0.00000 -0.16092 -0.16157 -1.10889 D7 -2.41060 -0.00169 0.00000 -0.19854 -0.19930 -2.60990 D8 -0.69187 -0.00084 0.00000 -0.18012 -0.17960 -0.87147 D9 1.07591 0.00092 0.00000 -0.17258 -0.17238 0.90354 D10 -0.37556 0.00161 0.00000 0.20222 0.19957 -0.17599 D11 1.67165 0.00051 0.00000 0.21420 0.21210 1.88375 D12 -2.57248 0.00057 0.00000 0.21687 0.21520 -2.35727 D13 -2.50437 0.00180 0.00000 0.22893 0.22834 -2.27603 D14 -0.45716 0.00071 0.00000 0.24091 0.24086 -0.21630 D15 1.58190 0.00076 0.00000 0.24358 0.24396 1.82587 D16 1.75266 0.00331 0.00000 0.24509 0.24341 1.99607 D17 -2.48331 0.00221 0.00000 0.25707 0.25594 -2.22738 D18 -0.44425 0.00227 0.00000 0.25973 0.25904 -0.18521 D19 0.54563 0.00291 0.00000 0.03990 0.03926 0.58489 D20 -2.77177 0.00353 0.00000 0.03105 0.03098 -2.74079 D21 -1.09066 -0.00440 0.00000 -0.05704 -0.05727 -1.14793 D22 1.87513 -0.00378 0.00000 -0.06589 -0.06555 1.80958 D23 -2.95202 -0.00004 0.00000 0.01323 0.01238 -2.93963 D24 0.01377 0.00059 0.00000 0.00439 0.00410 0.01787 D25 -1.16928 0.00005 0.00000 0.03016 0.03362 -1.13566 D26 -3.11016 -0.00105 0.00000 0.02790 0.03041 -3.07975 D27 1.09377 -0.00083 0.00000 -0.01990 -0.01774 1.07603 D28 0.93969 0.00175 0.00000 0.05650 0.05664 0.99633 D29 -1.00119 0.00066 0.00000 0.05424 0.05342 -0.94776 D30 -3.08044 0.00088 0.00000 0.00645 0.00528 -3.07516 D31 3.07408 0.00012 0.00000 0.02452 0.02640 3.10048 D32 1.13320 -0.00097 0.00000 0.02226 0.02319 1.15639 D33 -0.94606 -0.00075 0.00000 -0.02554 -0.02496 -0.97101 D34 0.84328 0.00026 0.00000 -0.10046 -0.10225 0.74103 D35 -1.22078 -0.00007 0.00000 -0.13133 -0.13190 -1.35268 D36 3.04009 -0.00032 0.00000 -0.13183 -0.13315 2.90694 D37 -0.91257 0.00036 0.00000 -0.16101 -0.16341 -1.07598 D38 -2.97663 0.00002 0.00000 -0.19188 -0.19306 3.11350 D39 1.28424 -0.00022 0.00000 -0.19238 -0.19432 1.08992 D40 -2.74352 -0.00084 0.00000 -0.10261 -0.10368 -2.84720 D41 1.47560 -0.00117 0.00000 -0.13348 -0.13332 1.34228 D42 -0.54671 -0.00142 0.00000 -0.13398 -0.13458 -0.68129 D43 -0.61925 -0.00219 0.00000 -0.04207 -0.04170 -0.66095 D44 2.69723 -0.00272 0.00000 -0.03043 -0.02987 2.66736 D45 1.20478 0.00363 0.00000 0.00206 0.00232 1.20710 D46 -1.76192 0.00310 0.00000 0.01369 0.01415 -1.74777 D47 2.99012 -0.00022 0.00000 -0.04236 -0.04274 2.94738 D48 0.02342 -0.00075 0.00000 -0.03072 -0.03092 -0.00750 D49 0.98720 0.00155 0.00000 0.08271 0.08074 1.06794 D50 2.94094 0.00149 0.00000 0.06903 0.06882 3.00976 D51 -1.24419 0.00047 0.00000 0.05832 0.05756 -1.18663 D52 -1.08182 0.00297 0.00000 0.02253 0.02108 -1.06073 D53 0.87193 0.00291 0.00000 0.00885 0.00916 0.88109 D54 2.96998 0.00189 0.00000 -0.00186 -0.00209 2.96788 D55 3.06491 0.00193 0.00000 0.04995 0.04864 3.11355 D56 -1.26453 0.00188 0.00000 0.03627 0.03672 -1.22781 D57 0.83352 0.00086 0.00000 0.02556 0.02546 0.85898 D58 -0.08032 0.00055 0.00000 0.06522 0.06600 -0.01432 D59 2.88686 0.00128 0.00000 0.05506 0.05575 2.94261 D60 -3.04507 -0.00030 0.00000 0.06998 0.07006 -2.97501 D61 -0.07789 0.00043 0.00000 0.05982 0.05981 -0.01808 D62 0.01166 -0.00048 0.00000 0.00775 0.00769 0.01935 D63 -3.11291 -0.00096 0.00000 -0.00885 -0.00924 -3.12215 D64 0.00269 0.00042 0.00000 -0.00147 -0.00155 0.00115 D65 -3.13907 0.00058 0.00000 0.00644 0.00630 -3.13277 D66 0.06380 -0.00171 0.00000 -0.04395 -0.04231 0.02149 D67 -1.83174 -0.00038 0.00000 0.02015 0.02076 -1.81098 D68 1.88968 -0.00069 0.00000 -0.01022 -0.00991 1.87977 D69 1.91824 -0.00140 0.00000 -0.05359 -0.05252 1.86572 D70 0.02270 -0.00007 0.00000 0.01051 0.01055 0.03325 D71 -2.53907 -0.00038 0.00000 -0.01986 -0.02012 -2.55919 D72 -1.72991 -0.00177 0.00000 -0.02597 -0.02512 -1.75503 D73 2.65773 -0.00044 0.00000 0.03813 0.03795 2.69568 D74 0.09596 -0.00075 0.00000 0.00776 0.00728 0.10324 D75 1.91423 -0.00285 0.00000 -0.03243 -0.03304 1.88120 D76 -1.24910 -0.00220 0.00000 -0.01095 -0.01142 -1.26052 D77 -0.02215 0.00037 0.00000 -0.01150 -0.01141 -0.03356 D78 3.09771 0.00102 0.00000 0.00999 0.01021 3.10792 D79 -2.71171 0.00084 0.00000 -0.00568 -0.00588 -2.71759 D80 0.40815 0.00149 0.00000 0.01580 0.01573 0.42388 D81 -2.01144 0.00129 0.00000 0.03261 0.03247 -1.97897 D82 1.13037 0.00109 0.00000 0.02263 0.02263 1.15299 D83 -0.01655 -0.00017 0.00000 -0.00577 -0.00565 -0.02220 D84 3.12526 -0.00037 0.00000 -0.01576 -0.01549 3.10977 D85 2.58533 0.00084 0.00000 0.03188 0.03136 2.61669 D86 -0.55605 0.00064 0.00000 0.02189 0.02152 -0.53453 Item Value Threshold Converged? Maximum Force 0.024378 0.000450 NO RMS Force 0.002977 0.000300 NO Maximum Displacement 0.440597 0.001800 NO RMS Displacement 0.091490 0.001200 NO Predicted change in Energy=-1.217815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.383911 1.028085 -0.169205 2 6 0 -3.191471 0.339305 0.428266 3 6 0 -2.560747 2.636293 -0.783211 4 6 0 -3.990299 2.261725 -0.971252 5 6 0 -1.936321 0.451165 -0.142867 6 6 0 -1.588607 1.645879 -0.770487 7 8 0 -0.526440 2.163405 2.255721 8 6 0 -2.848717 1.879979 2.007645 9 6 0 -2.500939 3.050270 1.318362 10 6 0 -1.612826 1.337471 2.620199 11 6 0 -1.024517 3.223612 1.457682 12 8 0 -0.211269 4.036251 1.042779 13 8 0 -1.354969 0.379897 3.333341 14 1 0 -3.832140 1.673124 2.435755 15 1 0 -3.128481 3.937593 1.197632 16 1 0 -4.916939 0.296662 -0.839058 17 1 0 -5.132487 1.306458 0.618554 18 1 0 -4.119301 2.053596 -2.071643 19 1 0 -4.674705 3.113909 -0.720887 20 1 0 -3.406733 -0.517411 1.087440 21 1 0 -2.295854 3.661976 -1.095346 22 1 0 -0.549325 1.845637 -1.070865 23 1 0 -1.160436 -0.308769 0.038280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501101 0.000000 3 C 2.507441 2.672386 0.000000 4 C 1.523180 2.508481 1.489725 0.000000 5 C 2.514802 1.383513 2.361087 2.860626 0.000000 6 C 2.925223 2.390254 1.387854 2.487509 1.393611 7 O 4.695668 3.710704 3.687429 4.735118 3.266918 8 C 2.796644 2.232845 2.905824 3.212907 2.738371 9 C 3.138100 2.935718 2.142793 2.842944 3.034688 10 C 3.944034 2.879761 3.764132 4.405127 2.919712 11 C 4.330430 3.751615 2.779666 3.952317 3.328604 12 O 5.284780 4.788177 3.288490 4.635335 4.151433 13 O 4.675731 3.437127 4.846774 5.386628 3.525204 14 H 2.739771 2.493901 3.592475 3.461093 3.425872 15 H 3.451026 3.680159 2.437097 2.873208 3.920888 16 H 1.125967 2.141300 3.320939 2.176605 3.064741 17 H 1.121794 2.176956 3.216715 2.178213 3.395109 18 H 2.177375 3.170049 2.104445 1.127306 3.324661 19 H 2.177056 3.349472 2.168137 1.121299 3.863038 20 H 2.218692 1.102184 3.763094 3.507473 2.148001 21 H 3.486416 3.763465 1.104365 2.201646 3.368351 22 H 4.023111 3.390776 2.180298 3.467471 2.174739 23 H 3.495857 2.167300 3.362901 3.954076 1.101050 6 7 8 9 10 6 C 0.000000 7 O 3.248686 0.000000 8 C 3.059526 2.352625 0.000000 9 C 2.677304 2.358774 1.402013 0.000000 10 C 3.404768 1.412531 1.482216 2.327488 0.000000 11 C 2.787862 1.417386 2.331419 1.493077 2.292395 12 O 3.301344 2.253466 3.540707 2.508125 3.425788 13 O 4.301011 2.242460 2.497799 3.536138 1.221479 14 H 3.913332 3.346705 1.092331 2.217474 2.252118 15 H 3.390672 3.322335 2.228938 1.093493 3.328895 16 H 3.592058 5.686727 3.858517 4.251338 4.895600 17 H 3.821482 4.962897 2.733881 3.233521 4.049143 18 H 2.874658 5.625548 4.276111 3.886463 5.367368 19 H 3.417832 5.193434 3.507378 2.981249 4.867616 20 H 3.381907 4.104601 2.627859 3.688108 3.001340 21 H 2.161107 4.075070 3.620736 2.498446 4.435665 22 H 1.100107 3.341807 3.842604 3.311849 3.874689 23 H 2.158258 3.380923 3.394011 3.836496 3.095330 11 12 13 14 15 11 C 0.000000 12 O 1.222252 0.000000 13 O 3.422573 4.463591 0.000000 14 H 3.353115 4.542626 2.935042 0.000000 15 H 2.236975 2.922984 4.512627 2.675052 0.000000 16 H 5.384514 6.298346 5.486662 3.714274 4.539060 17 H 4.610318 5.643591 4.743229 2.264413 3.357714 18 H 4.837640 5.376175 6.297353 4.532534 3.901196 19 H 4.252301 4.887074 5.910349 3.570737 2.598072 20 H 4.450538 5.563167 3.171587 2.607177 4.465046 21 H 2.885553 3.009511 5.592010 4.334095 2.454991 22 H 2.918591 3.062770 4.711102 4.806559 4.021741 23 H 3.809316 4.559510 3.371873 4.100461 4.821710 16 17 18 19 20 16 H 0.000000 17 H 1.786276 0.000000 18 H 2.289609 2.970172 0.000000 19 H 2.830110 2.295767 1.804793 0.000000 20 H 2.579696 2.554326 4.134929 4.250210 0.000000 21 H 4.273302 4.066006 2.620115 2.469722 4.844160 22 H 4.639946 4.914287 3.713426 4.330098 4.290344 23 H 3.904815 4.326992 4.334447 4.963984 2.487994 21 22 23 21 H 0.000000 22 H 2.519931 0.000000 23 H 4.282651 2.499024 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405700 0.847466 -0.480355 2 6 0 -1.283337 1.355928 0.377007 3 6 0 -1.317356 -1.309693 0.190047 4 6 0 -2.493632 -0.673106 -0.466013 5 6 0 -0.809107 0.621710 1.449452 6 6 0 -0.811568 -0.769280 1.364044 7 8 0 2.147844 -0.049683 0.233547 8 6 0 0.333152 0.743512 -1.036325 9 6 0 0.282888 -0.657016 -1.076758 10 6 0 1.520929 1.125688 -0.236269 11 6 0 1.422404 -1.164502 -0.256247 12 8 0 1.824252 -2.273372 0.064417 13 8 0 2.039221 2.185005 0.081898 14 1 0 -0.072488 1.407943 -1.802599 15 1 0 -0.080979 -1.264953 -1.909670 16 1 0 -3.370121 1.284903 -0.097809 17 1 0 -2.312905 1.215589 -1.535957 18 1 0 -3.396961 -0.993440 0.127454 19 1 0 -2.639586 -1.056662 -1.509514 20 1 0 -1.110107 2.444151 0.353089 21 1 0 -1.181931 -2.384877 -0.022700 22 1 0 -0.278404 -1.382647 2.105498 23 1 0 -0.279096 1.110150 2.281812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2624188 0.8548065 0.6478386 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 468.3520882590 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) = -0.482072190641E-01 A.U. after 15 cycles Convg = 0.3872D-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 6 0.007380460 -0.001451500 0.002353167 2 6 -0.013620615 -0.002652549 0.001251153 3 6 -0.000903724 0.015516808 -0.010149765 4 6 -0.000502337 -0.001706568 0.004199179 5 6 0.005224874 -0.008748936 0.001639953 6 6 0.001478230 0.001914730 -0.000456247 7 8 -0.000301585 0.005028181 -0.002437760 8 6 -0.005505987 0.001281274 0.000024693 9 6 0.001447531 0.005143667 0.001563820 10 6 0.003435553 -0.001177260 -0.002727447 11 6 0.002876494 -0.005586794 0.002881684 12 8 -0.003016728 -0.004914687 0.004123544 13 8 0.000695573 0.002610969 -0.001161186 14 1 0.000120858 -0.003335370 -0.001664862 15 1 -0.002236086 -0.001738992 -0.004060328 16 1 0.002233771 -0.000289628 -0.000331848 17 1 0.002200988 -0.000426048 0.002152518 18 1 -0.001257861 -0.000061460 0.000617541 19 1 0.001725649 0.000464205 0.000878933 20 1 -0.001332550 0.000993838 0.001233423 21 1 0.000552402 -0.000083342 -0.000680837 22 1 -0.000252045 0.000528467 0.000006740 23 1 -0.000442866 -0.001309006 0.000743932 ------------------------------------------------------------------- Cartesian Forces: Max 0.015516808 RMS 0.003850271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010644299 RMS 0.002274236 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 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 --- -0.07862 -0.00030 0.00300 0.00817 0.00992 Eigenvalues --- 0.01441 0.01524 0.01721 0.01841 0.01990 Eigenvalues --- 0.02478 0.02717 0.03031 0.03333 0.03557 Eigenvalues --- 0.03750 0.03844 0.03891 0.03993 0.04184 Eigenvalues --- 0.04461 0.04672 0.04974 0.05264 0.05998 Eigenvalues --- 0.06667 0.06991 0.07324 0.07412 0.08177 Eigenvalues --- 0.08453 0.08891 0.09683 0.10526 0.11546 Eigenvalues --- 0.12440 0.13015 0.16416 0.18676 0.22150 Eigenvalues --- 0.25443 0.29524 0.32151 0.33420 0.35485 Eigenvalues --- 0.39064 0.39572 0.39712 0.40058 0.40125 Eigenvalues --- 0.40385 0.40514 0.40836 0.43156 0.44357 Eigenvalues --- 0.45187 0.47673 0.50590 0.54693 0.64987 Eigenvalues --- 0.86316 0.94823 1.16346 Eigenvectors required to have negative eigenvalues: R6 R10 R14 R19 D73 1 -0.57026 -0.56129 -0.18532 0.18232 -0.15135 D20 D79 D80 A39 R5 1 0.13959 0.12742 0.12734 0.11551 0.11318 RFO step: Lambda0=3.758962865D-06 Lambda=-7.24795431D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.08192435 RMS(Int)= 0.00500846 Iteration 2 RMS(Cart)= 0.00579470 RMS(Int)= 0.00135827 Iteration 3 RMS(Cart)= 0.00003270 RMS(Int)= 0.00135784 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83667 -0.00928 0.00000 -0.04373 -0.04355 2.79312 R2 2.87839 0.00297 0.00000 0.00327 0.00398 2.88237 R3 2.12777 -0.00067 0.00000 0.00379 0.00379 2.13156 R4 2.11988 -0.00006 0.00000 0.00217 0.00217 2.12205 R5 2.61446 0.00550 0.00000 0.01294 0.01234 2.62680 R6 4.21947 -0.00309 0.00000 -0.07038 -0.07099 4.14848 R7 2.08283 0.00023 0.00000 0.00071 0.00071 2.08353 R8 2.81517 -0.00053 0.00000 0.00148 0.00188 2.81706 R9 2.62266 0.00602 0.00000 0.01127 0.01216 2.63483 R10 4.04929 0.00023 0.00000 0.10993 0.10992 4.15921 R11 2.08695 0.00025 0.00000 -0.00714 -0.00714 2.07981 R12 2.13030 -0.00045 0.00000 -0.00034 -0.00034 2.12996 R13 2.11895 -0.00050 0.00000 0.00347 0.00347 2.12242 R14 2.63354 0.01064 0.00000 0.00200 0.00231 2.63585 R15 2.08068 0.00071 0.00000 0.00030 0.00030 2.08098 R16 2.07890 -0.00014 0.00000 0.00212 0.00212 2.08102 R17 2.66930 -0.00213 0.00000 -0.01076 -0.01051 2.65879 R18 2.67847 -0.00735 0.00000 -0.02381 -0.02350 2.65497 R19 2.64942 0.00268 0.00000 0.01233 0.01099 2.66041 R20 2.80098 0.00209 0.00000 0.01109 0.01095 2.81193 R21 2.06421 -0.00013 0.00000 -0.00168 -0.00168 2.06253 R22 2.82151 0.00017 0.00000 0.00934 0.00928 2.83079 R23 2.06640 0.00032 0.00000 -0.00219 -0.00219 2.06421 R24 2.30826 -0.00258 0.00000 -0.00208 -0.00208 2.30618 R25 2.30972 -0.00667 0.00000 -0.00464 -0.00464 2.30508 A1 1.95620 0.00499 0.00000 0.03329 0.02873 1.98493 A2 1.89102 -0.00191 0.00000 -0.02185 -0.01851 1.87251 A3 1.94384 -0.00351 0.00000 -0.02084 -0.02159 1.92225 A4 1.91260 -0.00135 0.00000 -0.01438 -0.01425 1.89835 A5 1.91902 -0.00039 0.00000 0.00693 0.00996 1.92898 A6 1.83699 0.00193 0.00000 0.01486 0.01393 1.85092 A7 2.11679 -0.00031 0.00000 -0.02104 -0.02157 2.09521 A8 1.65777 -0.00557 0.00000 -0.00522 -0.00754 1.65024 A9 2.02590 0.00095 0.00000 0.00617 0.00718 2.03308 A10 1.66790 0.00307 0.00000 0.01555 0.01624 1.68414 A11 2.07935 -0.00009 0.00000 0.01752 0.01757 2.09693 A12 1.71457 0.00090 0.00000 -0.01897 -0.01875 1.69583 A13 2.08736 -0.00246 0.00000 -0.01747 -0.02439 2.06297 A14 1.77129 -0.00604 0.00000 -0.15230 -0.15208 1.61922 A15 2.01309 0.00270 0.00000 0.03349 0.03730 2.05040 A16 1.68034 0.00197 0.00000 0.00391 0.00055 1.68089 A17 2.09136 0.00069 0.00000 0.02041 0.01935 2.11070 A18 1.66200 0.00201 0.00000 0.06860 0.06960 1.73160 A19 1.96617 0.00063 0.00000 0.04155 0.03697 2.00314 A20 1.91228 -0.00162 0.00000 -0.01442 -0.01278 1.89950 A21 1.91796 0.00135 0.00000 -0.00266 -0.00194 1.91602 A22 1.85401 0.00126 0.00000 0.01169 0.01098 1.86499 A23 1.94598 -0.00191 0.00000 -0.03033 -0.02695 1.91903 A24 1.86337 0.00023 0.00000 -0.00807 -0.00876 1.85461 A25 2.07326 -0.00237 0.00000 -0.00883 -0.01029 2.06297 A26 2.11248 -0.00023 0.00000 -0.00571 -0.00506 2.10742 A27 2.08284 0.00255 0.00000 0.01679 0.01745 2.10029 A28 2.02766 0.00143 0.00000 0.06323 0.06324 2.09090 A29 2.12898 -0.00132 0.00000 -0.03383 -0.03402 2.09496 A30 2.11104 -0.00014 0.00000 -0.02481 -0.02490 2.08614 A31 1.88850 -0.00065 0.00000 -0.00407 -0.00421 1.88429 A32 1.84033 0.00231 0.00000 0.02218 0.02056 1.86090 A33 1.73936 0.00024 0.00000 0.01838 0.01969 1.75905 A34 1.57915 -0.00285 0.00000 -0.06590 -0.06549 1.51367 A35 1.87744 -0.00194 0.00000 -0.00251 -0.00229 1.87516 A36 2.18228 0.00124 0.00000 0.03270 0.03221 2.21449 A37 2.11694 0.00106 0.00000 -0.01503 -0.01532 2.10162 A38 1.89019 0.00071 0.00000 0.00885 0.00808 1.89827 A39 1.71282 0.00213 0.00000 0.01299 0.01330 1.72612 A40 1.60327 -0.00236 0.00000 -0.08362 -0.08269 1.52058 A41 1.87164 -0.00254 0.00000 -0.01641 -0.01630 1.85533 A42 2.20095 0.00042 0.00000 0.00561 0.00309 2.20404 A43 2.07554 0.00222 0.00000 0.05189 0.05148 2.12701 A44 1.89720 0.00128 0.00000 0.00582 0.00530 1.90250 A45 2.03384 -0.00220 0.00000 -0.00410 -0.00384 2.03000 A46 2.35214 0.00092 0.00000 -0.00172 -0.00147 2.35067 A47 1.88934 0.00388 0.00000 0.01846 0.01807 1.90741 A48 2.04276 -0.00442 0.00000 -0.02595 -0.02576 2.01700 A49 2.35105 0.00054 0.00000 0.00750 0.00770 2.35875 D1 -0.45169 0.00055 0.00000 -0.09208 -0.08999 -0.54168 D2 1.28674 0.00062 0.00000 -0.08096 -0.07957 1.20718 D3 3.06175 -0.00107 0.00000 -0.10392 -0.10336 2.95839 D4 1.66086 0.00073 0.00000 -0.10375 -0.10252 1.55834 D5 -2.88390 0.00080 0.00000 -0.09263 -0.09210 -2.97600 D6 -1.10889 -0.00089 0.00000 -0.11559 -0.11590 -1.22479 D7 -2.60990 0.00000 0.00000 -0.11020 -0.10792 -2.71783 D8 -0.87147 0.00006 0.00000 -0.09908 -0.09751 -0.96898 D9 0.90354 -0.00163 0.00000 -0.12204 -0.12130 0.78224 D10 -0.17599 -0.00020 0.00000 0.17120 0.17490 -0.00109 D11 1.88375 0.00069 0.00000 0.20223 0.20359 2.08734 D12 -2.35727 0.00080 0.00000 0.18243 0.18456 -2.17272 D13 -2.27603 -0.00012 0.00000 0.18685 0.18956 -2.08647 D14 -0.21630 0.00077 0.00000 0.21788 0.21824 0.00195 D15 1.82587 0.00089 0.00000 0.19808 0.19921 2.02508 D16 1.99607 -0.00146 0.00000 0.17323 0.17537 2.17144 D17 -2.22738 -0.00056 0.00000 0.20426 0.20406 -2.02332 D18 -0.18521 -0.00045 0.00000 0.18446 0.18503 -0.00019 D19 0.58489 -0.00202 0.00000 -0.01974 -0.02080 0.56408 D20 -2.74079 -0.00200 0.00000 -0.00397 -0.00550 -2.74629 D21 -1.14793 0.00272 0.00000 -0.01920 -0.01756 -1.16549 D22 1.80958 0.00273 0.00000 -0.00343 -0.00225 1.80733 D23 -2.93963 -0.00013 0.00000 -0.01023 -0.00949 -2.94913 D24 0.01787 -0.00011 0.00000 0.00554 0.00581 0.02368 D25 -1.13566 0.00040 0.00000 0.05196 0.05383 -1.08183 D26 -3.07975 0.00173 0.00000 0.04153 0.04247 -3.03729 D27 1.07603 0.00121 0.00000 0.06830 0.06934 1.14537 D28 0.99633 -0.00036 0.00000 0.03222 0.03318 1.02951 D29 -0.94776 0.00097 0.00000 0.02179 0.02181 -0.92595 D30 -3.07516 0.00045 0.00000 0.04855 0.04869 -3.02647 D31 3.10048 0.00042 0.00000 0.05000 0.05104 -3.13167 D32 1.15639 0.00175 0.00000 0.03957 0.03967 1.19605 D33 -0.97101 0.00123 0.00000 0.06634 0.06655 -0.90447 D34 0.74103 -0.00281 0.00000 -0.21271 -0.21013 0.53090 D35 -1.35268 -0.00201 0.00000 -0.22656 -0.22393 -1.57661 D36 2.90694 -0.00202 0.00000 -0.20810 -0.20599 2.70095 D37 -1.07598 -0.00048 0.00000 -0.11428 -0.11529 -1.19127 D38 3.11350 0.00033 0.00000 -0.12813 -0.12909 2.98441 D39 1.08992 0.00032 0.00000 -0.10967 -0.11115 0.97878 D40 -2.84720 -0.00043 0.00000 -0.12327 -0.12224 -2.96944 D41 1.34228 0.00037 0.00000 -0.13712 -0.13604 1.20624 D42 -0.68129 0.00036 0.00000 -0.11865 -0.11810 -0.79939 D43 -0.66095 0.00309 0.00000 0.10132 0.10152 -0.55943 D44 2.66736 0.00325 0.00000 0.07609 0.07566 2.74302 D45 1.20710 -0.00354 0.00000 -0.08188 -0.08096 1.12614 D46 -1.74777 -0.00338 0.00000 -0.10710 -0.10682 -1.85459 D47 2.94738 0.00014 0.00000 0.00512 0.00642 2.95380 D48 -0.00750 0.00031 0.00000 -0.02011 -0.01943 -0.02693 D49 1.06794 -0.00188 0.00000 0.05376 0.05340 1.12134 D50 3.00976 -0.00357 0.00000 0.04370 0.04344 3.05320 D51 -1.18663 -0.00149 0.00000 0.08273 0.08276 -1.10387 D52 -1.06073 0.00165 0.00000 0.11000 0.10909 -0.95164 D53 0.88109 -0.00005 0.00000 0.09993 0.09913 0.98022 D54 2.96788 0.00203 0.00000 0.13897 0.13846 3.10634 D55 3.11355 0.00023 0.00000 0.07597 0.07453 -3.09511 D56 -1.22781 -0.00146 0.00000 0.06590 0.06457 -1.16325 D57 0.85898 0.00062 0.00000 0.10493 0.10389 0.96287 D58 -0.01432 0.00020 0.00000 0.02228 0.02158 0.00726 D59 2.94261 -0.00010 0.00000 0.04605 0.04619 2.98880 D60 -2.97501 0.00048 0.00000 0.00914 0.00874 -2.96627 D61 -0.01808 0.00017 0.00000 0.03292 0.03335 0.01527 D62 0.01935 -0.00031 0.00000 -0.00770 -0.00806 0.01129 D63 -3.12215 0.00054 0.00000 -0.00355 -0.00368 -3.12583 D64 0.00115 -0.00006 0.00000 -0.01429 -0.01421 -0.01307 D65 -3.13277 -0.00032 0.00000 -0.01622 -0.01569 3.13473 D66 0.02149 0.00042 0.00000 -0.05354 -0.05442 -0.03292 D67 -1.81098 -0.00120 0.00000 -0.06486 -0.06569 -1.87668 D68 1.87977 -0.00193 0.00000 -0.15641 -0.15723 1.72253 D69 1.86572 0.00090 0.00000 -0.02499 -0.02475 1.84098 D70 0.03325 -0.00072 0.00000 -0.03631 -0.03603 -0.00278 D71 -2.55919 -0.00146 0.00000 -0.12786 -0.12756 -2.68675 D72 -1.75503 0.00180 0.00000 0.00058 0.00127 -1.75377 D73 2.69568 0.00018 0.00000 -0.01074 -0.01001 2.68567 D74 0.10324 -0.00056 0.00000 -0.10229 -0.10155 0.00169 D75 1.88120 0.00266 0.00000 0.05881 0.05820 1.93940 D76 -1.26052 0.00159 0.00000 0.05357 0.05268 -1.20784 D77 -0.03356 0.00062 0.00000 0.02808 0.02846 -0.00510 D78 3.10792 -0.00044 0.00000 0.02285 0.02294 3.13085 D79 -2.71759 -0.00035 0.00000 -0.01194 -0.01095 -2.72855 D80 0.42388 -0.00141 0.00000 -0.01718 -0.01647 0.40741 D81 -1.97897 -0.00045 0.00000 0.02198 0.02280 -1.95617 D82 1.15299 -0.00015 0.00000 0.02420 0.02450 1.17749 D83 -0.02220 0.00045 0.00000 0.03207 0.03204 0.00984 D84 3.10977 0.00075 0.00000 0.03429 0.03373 -3.13968 D85 2.61669 0.00060 0.00000 0.10081 0.10200 2.71868 D86 -0.53453 0.00090 0.00000 0.10303 0.10369 -0.43084 Item Value Threshold Converged? Maximum Force 0.010644 0.000450 NO RMS Force 0.002274 0.000300 NO Maximum Displacement 0.427569 0.001800 NO RMS Displacement 0.083240 0.001200 NO Predicted change in Energy=-6.750552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.346844 1.029971 -0.165003 2 6 0 -3.200704 0.329076 0.451238 3 6 0 -2.505879 2.633117 -0.868521 4 6 0 -3.960839 2.310002 -0.899179 5 6 0 -1.942151 0.404815 -0.134015 6 6 0 -1.597591 1.577061 -0.806822 7 8 0 -0.549182 2.235678 2.288961 8 6 0 -2.856931 1.867328 1.979261 9 6 0 -2.535527 3.053107 1.291793 10 6 0 -1.605574 1.362233 2.606281 11 6 0 -1.069871 3.278256 1.504234 12 8 0 -0.265688 4.126256 1.154830 13 8 0 -1.322564 0.402402 3.304821 14 1 0 -3.830431 1.590269 2.387656 15 1 0 -3.218648 3.875231 1.066729 16 1 0 -4.818871 0.317605 -0.901239 17 1 0 -5.132149 1.241752 0.609230 18 1 0 -4.250380 2.208810 -1.983774 19 1 0 -4.553860 3.173770 -0.494628 20 1 0 -3.442240 -0.497323 1.139976 21 1 0 -2.197770 3.623589 -1.236385 22 1 0 -0.561817 1.720035 -1.152421 23 1 0 -1.181924 -0.366927 0.063806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478053 0.000000 3 C 2.540505 2.744659 0.000000 4 C 1.525285 2.515055 1.490722 0.000000 5 C 2.484820 1.390042 2.413011 2.879291 0.000000 6 C 2.875697 2.389594 1.394291 2.476019 1.394831 7 O 4.679519 3.747389 3.735815 4.670028 3.341142 8 C 2.742057 2.195279 2.969770 3.114481 2.727948 9 C 3.081591 2.927344 2.200961 2.717367 3.065694 10 C 3.912157 2.873336 3.807879 4.328255 2.922183 11 C 4.310416 3.787732 2.847506 3.882217 3.420730 12 O 5.290063 4.850561 3.367769 4.601290 4.280277 13 O 4.645405 3.416975 4.877818 5.317241 3.494207 14 H 2.663961 2.395178 3.666696 3.367241 3.365966 15 H 3.299317 3.599217 2.407504 2.620226 3.887803 16 H 1.127971 2.108978 3.273011 2.169302 2.978549 17 H 1.122940 2.142060 3.319178 2.188247 3.380676 18 H 2.169538 3.250308 2.113554 1.127129 3.464669 19 H 2.178850 3.289070 2.150890 1.123135 3.823373 20 H 2.203158 1.102558 3.835426 3.508301 2.164988 21 H 3.534576 3.835070 1.100586 2.224326 3.411901 22 H 3.972104 3.386771 2.166494 3.459124 2.161545 23 H 3.467043 2.170253 3.409157 3.976890 1.101209 6 7 8 9 10 6 C 0.000000 7 O 3.334188 0.000000 8 C 3.071230 2.357393 0.000000 9 C 2.731780 2.368143 1.407830 0.000000 10 C 3.419867 1.406969 1.488008 2.334897 0.000000 11 C 2.917796 1.404949 2.325930 1.497989 2.274341 12 O 3.481442 2.222815 3.535107 2.514473 3.397327 13 O 4.284983 2.234053 2.501479 3.542569 1.220380 14 H 3.897492 3.345577 1.091444 2.239997 2.247172 15 H 3.379290 3.362741 2.235001 1.092334 3.359670 16 H 3.460027 5.664505 3.814201 4.184020 4.870238 17 H 3.822400 4.981262 2.728543 3.238726 4.054560 18 H 2.970120 5.652951 4.214731 3.792479 5.364727 19 H 3.374385 4.966470 3.272077 2.698060 4.646471 20 H 3.390549 4.142372 2.576540 3.667524 2.996888 21 H 2.175549 4.131853 3.722812 2.613659 4.497834 22 H 1.101230 3.479822 3.885444 3.412741 3.917307 23 H 2.170222 3.482130 3.386223 3.877735 3.103812 11 12 13 14 15 11 C 0.000000 12 O 1.219794 0.000000 13 O 3.402426 4.427927 0.000000 14 H 3.354165 4.545160 2.922604 0.000000 15 H 2.272671 2.964919 4.545847 2.709276 0.000000 16 H 5.348528 6.282095 5.470127 3.662447 4.369246 17 H 4.631467 5.683352 4.741693 2.231308 3.287248 18 H 4.839995 5.422657 6.309077 4.434902 3.625879 19 H 4.018028 4.692159 5.705924 3.367252 2.170869 20 H 4.473904 5.609651 3.160551 2.462812 4.378879 21 H 2.983690 3.115048 5.636008 4.464711 2.531768 22 H 3.121536 3.346790 4.709767 4.820044 4.077775 23 H 3.921064 4.713652 3.334040 4.030569 4.811444 16 17 18 19 20 16 H 0.000000 17 H 1.798252 0.000000 18 H 2.252049 2.904546 0.000000 19 H 2.897110 2.299047 1.800223 0.000000 20 H 2.593410 2.482311 4.211183 4.169479 0.000000 21 H 4.232260 4.205951 2.602575 2.510717 4.917084 22 H 4.489143 4.921393 3.812552 4.299122 4.297511 23 H 3.824562 4.299955 4.499159 4.921213 2.506825 21 22 23 21 H 0.000000 22 H 2.511357 0.000000 23 H 4.318177 2.493822 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387920 0.776924 -0.531006 2 6 0 -1.315526 1.372397 0.293631 3 6 0 -1.325308 -1.372200 0.309407 4 6 0 -2.394052 -0.748321 -0.521744 5 6 0 -0.865990 0.713717 1.432171 6 6 0 -0.877967 -0.681060 1.434690 7 8 0 2.159461 -0.028526 0.224299 8 6 0 0.307568 0.715396 -1.030441 9 6 0 0.272231 -0.691934 -1.043122 10 6 0 1.497611 1.124450 -0.236313 11 6 0 1.457808 -1.149502 -0.250020 12 8 0 1.921464 -2.232826 0.065146 13 8 0 1.993977 2.194492 0.076671 14 1 0 -0.115047 1.388018 -1.778924 15 1 0 -0.185541 -1.320156 -1.810569 16 1 0 -3.371184 1.146285 -0.119810 17 1 0 -2.326446 1.163973 -1.583340 18 1 0 -3.379920 -1.105718 -0.108524 19 1 0 -2.335591 -1.135038 -1.574581 20 1 0 -1.153890 2.457256 0.181427 21 1 0 -1.181502 -2.459606 0.219102 22 1 0 -0.395356 -1.226457 2.260726 23 1 0 -0.365467 1.267116 2.242040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546350 0.8523436 0.6481994 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 468.0370607001 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) = -0.510550787237E-01 A.U. after 15 cycles Convg = 0.7905D-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 6 -0.004874057 0.004445597 -0.004025068 2 6 0.009069269 -0.008357559 -0.001461544 3 6 0.001638538 -0.017070274 -0.000174469 4 6 -0.003358566 0.003751129 -0.001435904 5 6 -0.007136067 -0.005382220 0.006540452 6 6 0.002741185 0.015808461 -0.006462869 7 8 0.000372835 -0.001887271 0.002161814 8 6 0.001214092 0.010755489 -0.001856269 9 6 0.005955349 -0.005916835 0.012637116 10 6 -0.000716842 -0.001710487 -0.001037917 11 6 -0.005421675 0.001139410 -0.004281025 12 8 -0.000335318 0.003008332 -0.001104352 13 8 -0.000009611 -0.000178709 0.000488034 14 1 -0.000792634 -0.000005926 -0.000429349 15 1 0.001775264 0.000080651 -0.000408913 16 1 -0.000053904 0.000438695 0.000040795 17 1 0.000068797 0.001331329 -0.000486969 18 1 -0.000349645 -0.000207687 0.000262513 19 1 -0.000314824 -0.000381699 -0.000175446 20 1 0.000251433 -0.000079567 0.000002951 21 1 -0.000392423 -0.000391606 0.000949115 22 1 0.000700954 0.000411887 0.000340880 23 1 -0.000032152 0.000398859 -0.000083576 ------------------------------------------------------------------- Cartesian Forces: Max 0.017070274 RMS 0.004487916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007967260 RMS 0.001785730 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 18 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 --- -0.07312 0.00069 0.00426 0.00744 0.00932 Eigenvalues --- 0.01438 0.01532 0.01653 0.01756 0.01859 Eigenvalues --- 0.02478 0.02763 0.03042 0.03332 0.03607 Eigenvalues --- 0.03743 0.03856 0.03906 0.03952 0.04197 Eigenvalues --- 0.04447 0.04651 0.04924 0.05181 0.06001 Eigenvalues --- 0.06672 0.07113 0.07200 0.07412 0.08167 Eigenvalues --- 0.08449 0.08910 0.09761 0.10565 0.11636 Eigenvalues --- 0.12413 0.13063 0.16656 0.18664 0.22300 Eigenvalues --- 0.25439 0.29526 0.32488 0.33376 0.35446 Eigenvalues --- 0.39110 0.39573 0.39719 0.40111 0.40132 Eigenvalues --- 0.40385 0.40537 0.40836 0.43277 0.44485 Eigenvalues --- 0.45199 0.47747 0.50591 0.54995 0.65198 Eigenvalues --- 0.86525 0.94828 1.16437 Eigenvectors required to have negative eigenvalues: R10 R6 R19 R14 D73 1 -0.55985 -0.55824 0.19134 -0.17352 -0.15327 D20 D80 D79 A39 R9 1 0.13518 0.12427 0.12135 0.11788 0.11408 RFO step: Lambda0=1.289102734D-03 Lambda=-2.43958345D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01816427 RMS(Int)= 0.00038201 Iteration 2 RMS(Cart)= 0.00040422 RMS(Int)= 0.00024113 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79312 0.00797 0.00000 0.03092 0.03054 2.82366 R2 2.88237 -0.00293 0.00000 -0.00311 -0.00308 2.87929 R3 2.13156 -0.00028 0.00000 -0.00342 -0.00342 2.12814 R4 2.12205 -0.00013 0.00000 -0.00180 -0.00180 2.12025 R5 2.62680 -0.00447 0.00000 0.00138 0.00124 2.62804 R6 4.14848 0.00392 0.00000 -0.04507 -0.04564 4.10284 R7 2.08353 0.00001 0.00000 -0.00125 -0.00125 2.08229 R8 2.81706 0.00148 0.00000 -0.00534 -0.00494 2.81212 R9 2.63483 -0.00773 0.00000 -0.00541 -0.00515 2.62968 R10 4.15921 0.00441 0.00000 -0.08301 -0.08253 4.07669 R11 2.07981 -0.00078 0.00000 0.00367 0.00367 2.08347 R12 2.12996 -0.00014 0.00000 -0.00241 -0.00241 2.12756 R13 2.12242 -0.00019 0.00000 -0.00136 -0.00136 2.12106 R14 2.63585 0.00781 0.00000 0.00822 0.00834 2.64419 R15 2.08098 -0.00032 0.00000 -0.00170 -0.00170 2.07929 R16 2.08102 0.00061 0.00000 -0.00128 -0.00128 2.07975 R17 2.65879 0.00055 0.00000 0.00469 0.00468 2.66347 R18 2.65497 0.00304 0.00000 0.00825 0.00823 2.66320 R19 2.66041 -0.00722 0.00000 0.00324 0.00311 2.66352 R20 2.81193 -0.00014 0.00000 0.00316 0.00318 2.81511 R21 2.06253 0.00055 0.00000 0.00255 0.00255 2.06508 R22 2.83079 -0.00575 0.00000 -0.00854 -0.00855 2.82224 R23 2.06421 -0.00097 0.00000 0.00007 0.00007 2.06428 R24 2.30618 0.00042 0.00000 -0.00001 -0.00001 2.30618 R25 2.30508 0.00219 0.00000 0.00168 0.00168 2.30676 A1 1.98493 -0.00043 0.00000 -0.00108 -0.00143 1.98350 A2 1.87251 0.00052 0.00000 -0.00221 -0.00212 1.87039 A3 1.92225 0.00072 0.00000 0.00209 0.00216 1.92441 A4 1.89835 0.00005 0.00000 0.00609 0.00619 1.90454 A5 1.92898 -0.00086 0.00000 -0.01231 -0.01220 1.91678 A6 1.85092 0.00008 0.00000 0.00858 0.00855 1.85948 A7 2.09521 0.00002 0.00000 -0.00521 -0.00533 2.08989 A8 1.65024 0.00024 0.00000 0.01472 0.01447 1.66471 A9 2.03308 0.00010 0.00000 0.00270 0.00258 2.03567 A10 1.68414 -0.00129 0.00000 -0.00488 -0.00495 1.67918 A11 2.09693 0.00014 0.00000 -0.00555 -0.00554 2.09139 A12 1.69583 0.00036 0.00000 0.01304 0.01316 1.70899 A13 2.06297 0.00456 0.00000 0.03851 0.03785 2.10082 A14 1.61922 0.00168 0.00000 0.04324 0.04295 1.66217 A15 2.05040 -0.00260 0.00000 -0.02491 -0.02478 2.02561 A16 1.68089 -0.00047 0.00000 0.00881 0.00756 1.68845 A17 2.11070 -0.00198 0.00000 -0.02430 -0.02422 2.08649 A18 1.73160 -0.00090 0.00000 -0.01926 -0.01910 1.71250 A19 2.00314 -0.00142 0.00000 -0.02661 -0.02610 1.97704 A20 1.89950 0.00042 0.00000 0.00667 0.00653 1.90603 A21 1.91602 -0.00009 0.00000 0.00313 0.00296 1.91899 A22 1.86499 0.00048 0.00000 0.01438 0.01426 1.87926 A23 1.91903 0.00099 0.00000 0.00323 0.00294 1.92196 A24 1.85461 -0.00029 0.00000 0.00155 0.00156 1.85616 A25 2.06297 -0.00006 0.00000 -0.00083 -0.00097 2.06200 A26 2.10742 0.00018 0.00000 -0.00183 -0.00180 2.10561 A27 2.10029 -0.00013 0.00000 0.00421 0.00426 2.10455 A28 2.09090 -0.00243 0.00000 -0.02962 -0.02934 2.06156 A29 2.09496 0.00110 0.00000 0.01380 0.01367 2.10863 A30 2.08614 0.00132 0.00000 0.01494 0.01479 2.10093 A31 1.88429 -0.00139 0.00000 0.00135 0.00126 1.88555 A32 1.86090 0.00083 0.00000 0.01819 0.01793 1.87883 A33 1.75905 -0.00113 0.00000 -0.00078 -0.00073 1.75832 A34 1.51367 0.00003 0.00000 0.01655 0.01682 1.53049 A35 1.87516 0.00039 0.00000 -0.00804 -0.00808 1.86708 A36 2.21449 -0.00043 0.00000 -0.00795 -0.00836 2.20613 A37 2.10162 0.00011 0.00000 0.00011 -0.00013 2.10149 A38 1.89827 -0.00060 0.00000 -0.02471 -0.02470 1.87357 A39 1.72612 -0.00124 0.00000 0.02753 0.02780 1.75392 A40 1.52058 0.00037 0.00000 0.01161 0.01149 1.53207 A41 1.85533 0.00318 0.00000 0.01199 0.01205 1.86739 A42 2.20404 -0.00061 0.00000 -0.00559 -0.00554 2.19850 A43 2.12701 -0.00214 0.00000 -0.01375 -0.01399 2.11302 A44 1.90250 -0.00112 0.00000 0.00154 0.00151 1.90401 A45 2.03000 0.00061 0.00000 -0.00304 -0.00303 2.02697 A46 2.35067 0.00050 0.00000 0.00150 0.00151 2.35219 A47 1.90741 -0.00105 0.00000 -0.00660 -0.00667 1.90073 A48 2.01700 0.00311 0.00000 0.01559 0.01561 2.03262 A49 2.35875 -0.00206 0.00000 -0.00894 -0.00892 2.34983 D1 -0.54168 0.00047 0.00000 -0.03280 -0.03263 -0.57431 D2 1.20718 -0.00089 0.00000 -0.03061 -0.03076 1.17641 D3 2.95839 -0.00035 0.00000 -0.00773 -0.00775 2.95064 D4 1.55834 0.00062 0.00000 -0.02735 -0.02721 1.53113 D5 -2.97600 -0.00074 0.00000 -0.02516 -0.02534 -3.00134 D6 -1.22479 -0.00019 0.00000 -0.00228 -0.00232 -1.22711 D7 -2.71783 0.00137 0.00000 -0.01733 -0.01713 -2.73496 D8 -0.96898 0.00002 0.00000 -0.01514 -0.01527 -0.98424 D9 0.78224 0.00056 0.00000 0.00773 0.00775 0.78999 D10 -0.00109 0.00038 0.00000 0.01399 0.01403 0.01294 D11 2.08734 0.00037 0.00000 0.01981 0.01981 2.10714 D12 -2.17272 0.00021 0.00000 0.02717 0.02708 -2.14564 D13 -2.08647 -0.00003 0.00000 0.01323 0.01330 -2.07317 D14 0.00195 -0.00004 0.00000 0.01905 0.01909 0.02103 D15 2.02508 -0.00021 0.00000 0.02641 0.02635 2.05143 D16 2.17144 0.00032 0.00000 0.00623 0.00628 2.17773 D17 -2.02332 0.00031 0.00000 0.01206 0.01207 -2.01125 D18 -0.00019 0.00015 0.00000 0.01942 0.01933 0.01915 D19 0.56408 -0.00064 0.00000 0.03013 0.02993 0.59401 D20 -2.74629 -0.00076 0.00000 0.04088 0.04060 -2.70568 D21 -1.16549 -0.00015 0.00000 0.01688 0.01705 -1.14843 D22 1.80733 -0.00027 0.00000 0.02762 0.02773 1.83506 D23 -2.94913 0.00019 0.00000 0.00584 0.00591 -2.94321 D24 0.02368 0.00008 0.00000 0.01658 0.01659 0.04027 D25 -1.08183 0.00021 0.00000 -0.00884 -0.00878 -1.09060 D26 -3.03729 -0.00003 0.00000 -0.00567 -0.00552 -3.04281 D27 1.14537 -0.00009 0.00000 -0.00886 -0.00857 1.13680 D28 1.02951 0.00007 0.00000 -0.01228 -0.01241 1.01710 D29 -0.92595 -0.00017 0.00000 -0.00911 -0.00916 -0.93511 D30 -3.02647 -0.00023 0.00000 -0.01229 -0.01221 -3.03868 D31 -3.13167 0.00001 0.00000 -0.01631 -0.01644 3.13507 D32 1.19605 -0.00023 0.00000 -0.01314 -0.01319 1.18287 D33 -0.90447 -0.00030 0.00000 -0.01632 -0.01624 -0.92071 D34 0.53090 0.00088 0.00000 0.02297 0.02332 0.55422 D35 -1.57661 0.00089 0.00000 0.02090 0.02142 -1.55519 D36 2.70095 0.00048 0.00000 0.00967 0.01022 2.71117 D37 -1.19127 -0.00011 0.00000 -0.01590 -0.01679 -1.20806 D38 2.98441 -0.00010 0.00000 -0.01797 -0.01869 2.96572 D39 0.97878 -0.00051 0.00000 -0.02920 -0.02988 0.94889 D40 -2.96944 0.00041 0.00000 -0.01343 -0.01351 -2.98294 D41 1.20624 0.00043 0.00000 -0.01551 -0.01541 1.19084 D42 -0.79939 0.00001 0.00000 -0.02673 -0.02660 -0.82599 D43 -0.55943 -0.00073 0.00000 -0.02603 -0.02634 -0.58578 D44 2.74302 -0.00082 0.00000 -0.02109 -0.02150 2.72152 D45 1.12614 0.00173 0.00000 0.03513 0.03555 1.16169 D46 -1.85459 0.00164 0.00000 0.04007 0.04039 -1.81420 D47 2.95380 -0.00018 0.00000 0.01118 0.01125 2.96505 D48 -0.02693 -0.00027 0.00000 0.01612 0.01609 -0.01083 D49 1.12134 0.00137 0.00000 -0.00116 -0.00074 1.12060 D50 3.05320 0.00416 0.00000 0.01630 0.01639 3.06959 D51 -1.10387 0.00200 0.00000 0.00520 0.00562 -1.09825 D52 -0.95164 -0.00345 0.00000 -0.04779 -0.04780 -0.99944 D53 0.98022 -0.00067 0.00000 -0.03033 -0.03067 0.94955 D54 3.10634 -0.00282 0.00000 -0.04143 -0.04144 3.06490 D55 -3.09511 -0.00106 0.00000 -0.02029 -0.02018 -3.11529 D56 -1.16325 0.00172 0.00000 -0.00283 -0.00305 -1.16629 D57 0.96287 -0.00043 0.00000 -0.01393 -0.01382 0.94905 D58 0.00726 -0.00049 0.00000 -0.01141 -0.01156 -0.00431 D59 2.98880 -0.00042 0.00000 -0.01640 -0.01646 2.97234 D60 -2.96627 -0.00041 0.00000 -0.02150 -0.02162 -2.98790 D61 0.01527 -0.00033 0.00000 -0.02649 -0.02652 -0.01125 D62 0.01129 -0.00029 0.00000 -0.01650 -0.01657 -0.00528 D63 -3.12583 0.00001 0.00000 -0.01549 -0.01554 -3.14137 D64 -0.01307 0.00042 0.00000 0.01603 0.01596 0.00289 D65 3.13473 0.00010 0.00000 0.00956 0.00939 -3.13906 D66 -0.03292 0.00069 0.00000 0.02201 0.02208 -0.01085 D67 -1.87668 0.00095 0.00000 -0.00442 -0.00437 -1.88104 D68 1.72253 0.00040 0.00000 0.01474 0.01489 1.73742 D69 1.84098 -0.00007 0.00000 0.02551 0.02542 1.86639 D70 -0.00278 0.00019 0.00000 -0.00092 -0.00103 -0.00380 D71 -2.68675 -0.00035 0.00000 0.01824 0.01823 -2.66852 D72 -1.75377 0.00016 0.00000 -0.01112 -0.01094 -1.76471 D73 2.68567 0.00042 0.00000 -0.03754 -0.03739 2.64828 D74 0.00169 -0.00013 0.00000 -0.01839 -0.01813 -0.01644 D75 1.93940 0.00061 0.00000 0.02774 0.02755 1.96695 D76 -1.20784 0.00023 0.00000 0.02645 0.02624 -1.18160 D77 -0.00510 0.00003 0.00000 0.01073 0.01083 0.00573 D78 3.13085 -0.00035 0.00000 0.00944 0.00952 3.14037 D79 -2.72855 0.00000 0.00000 0.04683 0.04694 -2.68160 D80 0.40741 -0.00038 0.00000 0.04554 0.04563 0.45304 D81 -1.95617 -0.00017 0.00000 0.00347 0.00311 -1.95306 D82 1.17749 0.00025 0.00000 0.01188 0.01150 1.18899 D83 0.00984 -0.00037 0.00000 -0.00925 -0.00913 0.00071 D84 -3.13968 0.00005 0.00000 -0.00084 -0.00074 -3.14043 D85 2.71868 0.00055 0.00000 -0.02517 -0.02500 2.69368 D86 -0.43084 0.00098 0.00000 -0.01676 -0.01661 -0.44745 Item Value Threshold Converged? Maximum Force 0.007967 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.064997 0.001800 NO RMS Displacement 0.018096 0.001200 NO Predicted change in Energy=-6.141000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.358565 1.021393 -0.179384 2 6 0 -3.200166 0.331137 0.464305 3 6 0 -2.523808 2.612902 -0.834126 4 6 0 -3.979002 2.308809 -0.900501 5 6 0 -1.941398 0.402891 -0.122548 6 6 0 -1.590809 1.581367 -0.790501 7 8 0 -0.543666 2.239513 2.298919 8 6 0 -2.851208 1.868322 1.957318 9 6 0 -2.511248 3.055178 1.277304 10 6 0 -1.604231 1.359296 2.593807 11 6 0 -1.051905 3.282471 1.498876 12 8 0 -0.254382 4.137959 1.149356 13 8 0 -1.324888 0.393769 3.285936 14 1 0 -3.828464 1.619214 2.378168 15 1 0 -3.185380 3.887758 1.063702 16 1 0 -4.804513 0.300809 -0.921090 17 1 0 -5.156534 1.232080 0.580688 18 1 0 -4.260759 2.221640 -1.987038 19 1 0 -4.572163 3.167868 -0.488199 20 1 0 -3.438114 -0.496696 1.151511 21 1 0 -2.219257 3.606215 -1.203096 22 1 0 -0.556095 1.742360 -1.129130 23 1 0 -1.190877 -0.380141 0.062556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494214 0.000000 3 C 2.515536 2.711057 0.000000 4 C 1.523653 2.525959 1.488109 0.000000 5 C 2.495691 1.390699 2.393677 2.896475 0.000000 6 C 2.889205 2.393250 1.391565 2.498947 1.399243 7 O 4.709485 3.750293 3.725097 4.694957 3.345195 8 C 2.748619 2.171127 2.907533 3.103720 2.702052 9 C 3.109791 2.925059 2.157290 2.730239 3.052693 10 C 3.923152 2.852875 3.764023 4.330277 2.899478 11 C 4.343159 3.794171 2.838612 3.908059 3.422308 12 O 5.321922 4.861978 3.377913 4.628228 4.291211 13 O 4.648177 3.388538 4.830825 5.313940 3.463803 14 H 2.679453 2.390977 3.606713 3.353786 3.360661 15 H 3.337315 3.606805 2.380060 2.642160 3.885740 16 H 1.126161 2.119946 3.248838 2.171165 2.974142 17 H 1.121986 2.156993 3.292357 2.177120 3.393994 18 H 2.172043 3.272299 2.121153 1.125854 3.487636 19 H 2.179070 3.291912 2.150212 1.122415 3.834022 20 H 2.218808 1.101898 3.801093 3.517695 2.161630 21 H 3.507981 3.803754 1.102526 2.207154 3.392061 22 H 3.985046 3.394363 2.171811 3.476986 2.174039 23 H 3.472330 2.169000 3.396917 3.991437 1.100311 6 7 8 9 10 6 C 0.000000 7 O 3.327789 0.000000 8 C 3.036686 2.362038 0.000000 9 C 2.700952 2.362284 1.409475 0.000000 10 C 3.391613 1.409447 1.489690 2.330638 0.000000 11 C 2.902658 1.409303 2.333984 1.493465 2.280907 12 O 3.476384 2.238141 3.542254 2.506438 3.410205 13 O 4.254227 2.234118 2.503835 3.539089 1.220377 14 H 3.879304 3.343793 1.092794 2.238069 2.249727 15 H 3.361572 3.349795 2.233460 1.092369 3.351771 16 H 3.461903 5.681711 3.815459 4.204586 4.869979 17 H 3.836216 5.024519 2.759428 3.287324 4.085057 18 H 2.995043 5.673317 4.203523 3.796248 5.365157 19 H 3.390699 4.985846 3.260531 2.716076 4.645246 20 H 3.391504 4.145023 2.566533 3.672971 2.981284 21 H 2.159905 4.115773 3.661673 2.557593 4.454590 22 H 1.100555 3.463933 3.848321 3.367052 3.886591 23 H 2.176044 3.504681 3.376745 3.875617 3.098989 11 12 13 14 15 11 C 0.000000 12 O 1.220683 0.000000 13 O 3.407742 4.441837 0.000000 14 H 3.353932 4.541819 2.931493 0.000000 15 H 2.259971 2.942905 4.539573 2.699569 0.000000 16 H 5.369228 6.301917 5.460357 3.684558 4.407629 17 H 4.679226 5.727007 4.764729 2.268166 3.342361 18 H 4.855276 5.436939 6.305926 4.427733 3.638598 19 H 4.043986 4.718675 5.699519 3.341778 2.202227 20 H 4.482941 5.622827 3.132798 2.476719 4.392610 21 H 2.961111 3.110871 5.592059 4.400361 2.480128 22 H 3.086128 3.319853 4.680016 4.798407 4.040345 23 H 3.936630 4.740399 3.317691 4.039350 4.816149 16 17 18 19 20 16 H 0.000000 17 H 1.801810 0.000000 18 H 2.263074 2.893934 0.000000 19 H 2.908850 2.287201 1.799677 0.000000 20 H 2.607439 2.503492 4.232799 4.171780 0.000000 21 H 4.205804 4.176841 2.588309 2.497877 4.885046 22 H 4.491147 4.934359 3.832786 4.309486 4.303572 23 H 3.806522 4.312093 4.516002 4.932017 2.499896 21 22 23 21 H 0.000000 22 H 2.499108 0.000000 23 H 4.307026 2.515566 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424316 0.736080 -0.518939 2 6 0 -1.326744 1.357303 0.282369 3 6 0 -1.292999 -1.353433 0.306878 4 6 0 -2.398658 -0.787344 -0.512590 5 6 0 -0.860492 0.717872 1.425951 6 6 0 -0.840343 -0.681173 1.438082 7 8 0 2.172213 0.009728 0.204655 8 6 0 0.277087 0.699601 -1.024898 9 6 0 0.283296 -0.709842 -1.017882 10 6 0 1.468203 1.143665 -0.248221 11 6 0 1.484122 -1.137170 -0.239521 12 8 0 1.964824 -2.214879 0.072787 13 8 0 1.940530 2.226863 0.056590 14 1 0 -0.149696 1.342399 -1.798762 15 1 0 -0.152687 -1.357117 -1.782228 16 1 0 -3.398546 1.090477 -0.079031 17 1 0 -2.395123 1.112719 -1.575415 18 1 0 -3.368735 -1.172373 -0.090393 19 1 0 -2.336443 -1.173703 -1.564574 20 1 0 -1.182912 2.443397 0.164502 21 1 0 -1.134274 -2.441081 0.220905 22 1 0 -0.335273 -1.223418 2.251774 23 1 0 -0.381776 1.291652 2.233595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593981 0.8529456 0.6472311 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 468.2150663602 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) = -0.513364461449E-01 A.U. after 15 cycles Convg = 0.2878D-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 6 0.001598320 -0.000937216 0.001555783 2 6 -0.002609330 0.001041240 -0.001342018 3 6 0.002375772 0.001878282 -0.002526768 4 6 -0.000999372 -0.001645918 0.001150539 5 6 0.001374258 0.000761891 -0.001452955 6 6 -0.000264057 -0.002392563 0.000196420 7 8 -0.000419945 0.000835384 -0.001000993 8 6 0.001132957 0.002235830 -0.000165474 9 6 0.001386282 -0.002422444 0.002157693 10 6 -0.000417852 0.000627467 -0.000712523 11 6 -0.002934259 -0.001183234 -0.000737592 12 8 -0.000581508 -0.000757814 0.000868353 13 8 -0.000021037 -0.000119202 0.000368435 14 1 -0.000088551 0.000300845 -0.000172998 15 1 0.000560073 0.000982324 0.000854704 16 1 -0.000058325 0.000123294 0.000098923 17 1 0.000266683 -0.000202524 0.000363128 18 1 0.000110892 -0.000221239 -0.000053681 19 1 -0.000172654 0.000050020 -0.000007867 20 1 -0.000810111 0.000033511 -0.000088122 21 1 -0.000022306 0.000579038 0.000196263 22 1 -0.000033499 -0.000045475 0.000120861 23 1 0.000627571 0.000478503 0.000329887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934259 RMS 0.001109395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003502806 RMS 0.000587216 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 18 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 --- -0.07234 0.00033 0.00375 0.00715 0.00937 Eigenvalues --- 0.01362 0.01482 0.01683 0.01811 0.01885 Eigenvalues --- 0.02494 0.02843 0.03189 0.03267 0.03565 Eigenvalues --- 0.03742 0.03870 0.03913 0.03977 0.04166 Eigenvalues --- 0.04468 0.04651 0.04945 0.05210 0.06019 Eigenvalues --- 0.06723 0.07156 0.07341 0.07429 0.08236 Eigenvalues --- 0.08474 0.08931 0.09780 0.10584 0.11693 Eigenvalues --- 0.12611 0.13219 0.16739 0.18684 0.22355 Eigenvalues --- 0.25444 0.29526 0.33027 0.33504 0.35479 Eigenvalues --- 0.39171 0.39588 0.39726 0.40120 0.40186 Eigenvalues --- 0.40390 0.40584 0.40841 0.43334 0.44498 Eigenvalues --- 0.45245 0.47772 0.51088 0.55281 0.65234 Eigenvalues --- 0.86613 0.94829 1.16819 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 0.56582 0.54902 -0.18340 0.17797 0.15687 D20 D80 D79 D71 R9 1 -0.13215 -0.12725 -0.12501 -0.12498 -0.11878 RFO step: Lambda0=1.197542562D-05 Lambda=-4.32620884D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04549903 RMS(Int)= 0.00081363 Iteration 2 RMS(Cart)= 0.00110357 RMS(Int)= 0.00026073 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00026073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82366 -0.00305 0.00000 -0.01334 -0.01335 2.81030 R2 2.87929 -0.00041 0.00000 -0.00116 -0.00118 2.87810 R3 2.12814 -0.00012 0.00000 0.00050 0.00050 2.12864 R4 2.12025 0.00002 0.00000 -0.00030 -0.00030 2.11995 R5 2.62804 0.00196 0.00000 0.00652 0.00657 2.63461 R6 4.10284 0.00043 0.00000 0.00166 0.00168 4.10451 R7 2.08229 0.00009 0.00000 0.00103 0.00103 2.08332 R8 2.81212 0.00134 0.00000 0.00318 0.00318 2.81530 R9 2.62968 0.00085 0.00000 0.00626 0.00635 2.63602 R10 4.07669 0.00121 0.00000 -0.00112 -0.00122 4.07547 R11 2.08347 0.00045 0.00000 0.00052 0.00052 2.08399 R12 2.12756 0.00004 0.00000 0.00009 0.00009 2.12765 R13 2.12106 0.00013 0.00000 0.00005 0.00005 2.12111 R14 2.64419 -0.00123 0.00000 -0.00267 -0.00253 2.64165 R15 2.07929 0.00014 0.00000 0.00055 0.00055 2.07983 R16 2.07975 -0.00008 0.00000 -0.00031 -0.00031 2.07944 R17 2.66347 -0.00075 0.00000 0.00112 0.00113 2.66460 R18 2.66320 -0.00150 0.00000 -0.00563 -0.00559 2.65760 R19 2.66352 -0.00229 0.00000 -0.00736 -0.00752 2.65600 R20 2.81511 -0.00100 0.00000 -0.00382 -0.00385 2.81126 R21 2.06508 -0.00006 0.00000 0.00023 0.00023 2.06531 R22 2.82224 -0.00350 0.00000 -0.00247 -0.00246 2.81979 R23 2.06428 0.00024 0.00000 0.00252 0.00252 2.06680 R24 2.30618 0.00030 0.00000 0.00083 0.00083 2.30701 R25 2.30676 -0.00116 0.00000 -0.00078 -0.00078 2.30598 A1 1.98350 0.00017 0.00000 -0.00438 -0.00456 1.97894 A2 1.87039 0.00002 0.00000 0.00301 0.00305 1.87344 A3 1.92441 -0.00038 0.00000 0.00145 0.00151 1.92592 A4 1.90454 -0.00013 0.00000 -0.00354 -0.00333 1.90121 A5 1.91678 0.00025 0.00000 0.00485 0.00476 1.92154 A6 1.85948 0.00006 0.00000 -0.00138 -0.00140 1.85807 A7 2.08989 0.00044 0.00000 0.00075 0.00082 2.09071 A8 1.66471 -0.00028 0.00000 -0.01003 -0.01022 1.65449 A9 2.03567 -0.00067 0.00000 -0.00549 -0.00555 2.03012 A10 1.67918 0.00013 0.00000 0.01558 0.01527 1.69445 A11 2.09139 0.00026 0.00000 0.00343 0.00345 2.09483 A12 1.70899 0.00006 0.00000 -0.00268 -0.00236 1.70663 A13 2.10082 -0.00065 0.00000 -0.00662 -0.00652 2.09431 A14 1.66217 -0.00109 0.00000 0.01061 0.01027 1.67244 A15 2.02561 0.00055 0.00000 -0.00189 -0.00197 2.02364 A16 1.68845 0.00043 0.00000 -0.00674 -0.00696 1.68149 A17 2.08649 0.00024 0.00000 0.00602 0.00602 2.09251 A18 1.71250 0.00026 0.00000 0.00259 0.00305 1.71555 A19 1.97704 0.00025 0.00000 0.00576 0.00564 1.98268 A20 1.90603 -0.00009 0.00000 -0.00152 -0.00129 1.90474 A21 1.91899 -0.00016 0.00000 -0.00195 -0.00209 1.91689 A22 1.87926 -0.00004 0.00000 -0.00484 -0.00481 1.87445 A23 1.92196 -0.00005 0.00000 -0.00071 -0.00066 1.92130 A24 1.85616 0.00008 0.00000 0.00305 0.00302 1.85919 A25 2.06200 0.00004 0.00000 -0.00105 -0.00119 2.06080 A26 2.10561 0.00049 0.00000 0.00744 0.00750 2.11311 A27 2.10455 -0.00055 0.00000 -0.00710 -0.00706 2.09749 A28 2.06156 -0.00008 0.00000 -0.00093 -0.00110 2.06046 A29 2.10863 0.00007 0.00000 -0.00064 -0.00063 2.10800 A30 2.10093 -0.00002 0.00000 -0.00112 -0.00115 2.09978 A31 1.88555 -0.00054 0.00000 -0.00176 -0.00185 1.88370 A32 1.87883 0.00028 0.00000 0.00527 0.00409 1.88291 A33 1.75832 -0.00028 0.00000 -0.04319 -0.04259 1.71573 A34 1.53049 0.00004 0.00000 0.03336 0.03394 1.56443 A35 1.86708 0.00002 0.00000 0.00315 0.00308 1.87016 A36 2.20613 -0.00013 0.00000 -0.01049 -0.01064 2.19549 A37 2.10149 0.00009 0.00000 0.00680 0.00708 2.10857 A38 1.87357 0.00017 0.00000 -0.00314 -0.00423 1.86933 A39 1.75392 -0.00062 0.00000 0.01306 0.01358 1.76749 A40 1.53207 0.00053 0.00000 0.02282 0.02335 1.55541 A41 1.86739 0.00033 0.00000 -0.00207 -0.00208 1.86531 A42 2.19850 -0.00003 0.00000 0.00075 0.00063 2.19913 A43 2.11302 -0.00041 0.00000 -0.01553 -0.01596 2.09706 A44 1.90401 -0.00046 0.00000 -0.00178 -0.00192 1.90209 A45 2.02697 0.00028 0.00000 0.00065 0.00071 2.02768 A46 2.35219 0.00018 0.00000 0.00117 0.00123 2.35341 A47 1.90073 0.00066 0.00000 0.00262 0.00255 1.90328 A48 2.03262 -0.00075 0.00000 -0.00417 -0.00414 2.02847 A49 2.34983 0.00009 0.00000 0.00154 0.00156 2.35139 D1 -0.57431 0.00013 0.00000 -0.02259 -0.02265 -0.59696 D2 1.17641 0.00020 0.00000 -0.01022 -0.01076 1.16565 D3 2.95064 -0.00001 0.00000 -0.01970 -0.01988 2.93076 D4 1.53113 0.00008 0.00000 -0.02767 -0.02754 1.50358 D5 -3.00134 0.00016 0.00000 -0.01530 -0.01566 -3.01699 D6 -1.22711 -0.00005 0.00000 -0.02477 -0.02477 -1.25188 D7 -2.73496 -0.00004 0.00000 -0.02688 -0.02672 -2.76168 D8 -0.98424 0.00003 0.00000 -0.01451 -0.01483 -0.99907 D9 0.78999 -0.00017 0.00000 -0.02398 -0.02395 0.76604 D10 0.01294 -0.00003 0.00000 0.02376 0.02377 0.03670 D11 2.10714 0.00002 0.00000 0.02031 0.02043 2.12757 D12 -2.14564 -0.00002 0.00000 0.02200 0.02214 -2.12350 D13 -2.07317 -0.00007 0.00000 0.02526 0.02515 -2.04802 D14 0.02103 -0.00002 0.00000 0.02181 0.02182 0.04285 D15 2.05143 -0.00007 0.00000 0.02350 0.02353 2.07496 D16 2.17773 -0.00021 0.00000 0.02621 0.02608 2.20381 D17 -2.01125 -0.00016 0.00000 0.02276 0.02274 -1.98851 D18 0.01915 -0.00020 0.00000 0.02445 0.02445 0.04360 D19 0.59401 -0.00003 0.00000 0.00277 0.00286 0.59687 D20 -2.70568 -0.00024 0.00000 -0.00298 -0.00310 -2.70878 D21 -1.14843 0.00013 0.00000 0.00502 0.00550 -1.14294 D22 1.83506 -0.00009 0.00000 -0.00072 -0.00046 1.83460 D23 -2.94321 -0.00009 0.00000 -0.00220 -0.00202 -2.94523 D24 0.04027 -0.00031 0.00000 -0.00795 -0.00797 0.03230 D25 -1.09060 -0.00051 0.00000 -0.06957 -0.06968 -1.16029 D26 -3.04281 -0.00050 0.00000 -0.05669 -0.05683 -3.09963 D27 1.13680 -0.00058 0.00000 -0.06738 -0.06707 1.06973 D28 1.01710 -0.00009 0.00000 -0.06792 -0.06813 0.94897 D29 -0.93511 -0.00008 0.00000 -0.05504 -0.05527 -0.99038 D30 -3.03868 -0.00016 0.00000 -0.06573 -0.06552 -3.10420 D31 3.13507 0.00022 0.00000 -0.06137 -0.06153 3.07354 D32 1.18287 0.00023 0.00000 -0.04850 -0.04867 1.13420 D33 -0.92071 0.00015 0.00000 -0.05919 -0.05892 -0.97963 D34 0.55422 -0.00015 0.00000 -0.01120 -0.01112 0.54310 D35 -1.55519 -0.00017 0.00000 -0.00956 -0.00970 -1.56489 D36 2.71117 -0.00022 0.00000 -0.01011 -0.01027 2.70090 D37 -1.20806 0.00014 0.00000 -0.00841 -0.00784 -1.21590 D38 2.96572 0.00013 0.00000 -0.00678 -0.00642 2.95930 D39 0.94889 0.00007 0.00000 -0.00732 -0.00699 0.94191 D40 -2.98294 0.00031 0.00000 -0.01647 -0.01623 -2.99917 D41 1.19084 0.00029 0.00000 -0.01483 -0.01480 1.17603 D42 -0.82599 0.00024 0.00000 -0.01538 -0.01537 -0.84136 D43 -0.58578 0.00041 0.00000 -0.00811 -0.00816 -0.59393 D44 2.72152 0.00068 0.00000 0.01033 0.01046 2.73198 D45 1.16169 -0.00076 0.00000 -0.00123 -0.00176 1.15993 D46 -1.81420 -0.00048 0.00000 0.01721 0.01685 -1.79735 D47 2.96505 -0.00013 0.00000 -0.00075 -0.00091 2.96414 D48 -0.01083 0.00015 0.00000 0.01768 0.01770 0.00686 D49 1.12060 -0.00054 0.00000 -0.07173 -0.07164 1.04895 D50 3.06959 -0.00037 0.00000 -0.06965 -0.06975 2.99984 D51 -1.09825 -0.00073 0.00000 -0.08021 -0.08008 -1.17833 D52 -0.99944 0.00026 0.00000 -0.06580 -0.06569 -1.06513 D53 0.94955 0.00042 0.00000 -0.06373 -0.06380 0.88576 D54 3.06490 0.00006 0.00000 -0.07429 -0.07412 2.99078 D55 -3.11529 -0.00015 0.00000 -0.07100 -0.07093 3.09697 D56 -1.16629 0.00001 0.00000 -0.06893 -0.06904 -1.23533 D57 0.94905 -0.00035 0.00000 -0.07949 -0.07936 0.86969 D58 -0.00431 0.00031 0.00000 0.01638 0.01637 0.01206 D59 2.97234 0.00004 0.00000 -0.00192 -0.00210 2.97024 D60 -2.98790 0.00043 0.00000 0.02076 0.02090 -2.96700 D61 -0.01125 0.00016 0.00000 0.00246 0.00243 -0.00882 D62 -0.00528 0.00014 0.00000 0.02415 0.02387 0.01859 D63 -3.14137 0.00020 0.00000 0.01904 0.01870 -3.12267 D64 0.00289 -0.00012 0.00000 -0.01250 -0.01224 -0.00935 D65 -3.13906 -0.00027 0.00000 -0.02001 -0.01955 3.12458 D66 -0.01085 -0.00028 0.00000 0.07637 0.07634 0.06550 D67 -1.88104 0.00021 0.00000 0.06382 0.06368 -1.81736 D68 1.73742 0.00055 0.00000 0.10420 0.10400 1.84142 D69 1.86639 -0.00047 0.00000 0.03111 0.03127 1.89767 D70 -0.00380 0.00002 0.00000 0.01857 0.01861 0.01481 D71 -2.66852 0.00036 0.00000 0.05895 0.05893 -2.60959 D72 -1.76471 -0.00049 0.00000 0.03274 0.03308 -1.73162 D73 2.64828 0.00000 0.00000 0.02019 0.02042 2.66870 D74 -0.01644 0.00033 0.00000 0.06057 0.06074 0.04430 D75 1.96695 0.00010 0.00000 -0.03778 -0.03846 1.92848 D76 -1.18160 0.00002 0.00000 -0.03132 -0.03193 -1.21353 D77 0.00573 -0.00010 0.00000 -0.02697 -0.02686 -0.02113 D78 3.14037 -0.00018 0.00000 -0.02051 -0.02033 3.12004 D79 -2.68160 0.00000 0.00000 -0.02274 -0.02267 -2.70427 D80 0.45304 -0.00008 0.00000 -0.01628 -0.01613 0.43690 D81 -1.95306 0.00001 0.00000 -0.00563 -0.00480 -1.95785 D82 1.18899 0.00020 0.00000 0.00382 0.00443 1.19342 D83 0.00071 0.00006 0.00000 -0.00446 -0.00462 -0.00391 D84 -3.14043 0.00025 0.00000 0.00500 0.00461 -3.13582 D85 2.69368 -0.00014 0.00000 -0.03731 -0.03693 2.65676 D86 -0.44745 0.00005 0.00000 -0.02785 -0.02770 -0.47515 Item Value Threshold Converged? Maximum Force 0.003503 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.203763 0.001800 NO RMS Displacement 0.045494 0.001200 NO Predicted change in Energy=-2.397358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.343501 0.991942 -0.171552 2 6 0 -3.170248 0.339715 0.468515 3 6 0 -2.546841 2.628303 -0.842476 4 6 0 -3.997698 2.292563 -0.884583 5 6 0 -1.914676 0.431087 -0.130580 6 6 0 -1.595612 1.608439 -0.813346 7 8 0 -0.558428 2.172956 2.293056 8 6 0 -2.876495 1.904265 1.946197 9 6 0 -2.485879 3.071290 1.267305 10 6 0 -1.662022 1.352506 2.604777 11 6 0 -1.019030 3.231186 1.489441 12 8 0 -0.182537 4.049991 1.144623 13 8 0 -1.432715 0.390343 3.320355 14 1 0 -3.872336 1.701732 2.348368 15 1 0 -3.112611 3.948669 1.083997 16 1 0 -4.764135 0.264551 -0.921756 17 1 0 -5.151713 1.170580 0.585667 18 1 0 -4.292653 2.209188 -1.967961 19 1 0 -4.600965 3.135206 -0.453423 20 1 0 -3.389884 -0.485188 1.166139 21 1 0 -2.271272 3.626179 -1.222571 22 1 0 -0.566815 1.787901 -1.160086 23 1 0 -1.139366 -0.327288 0.056725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487147 0.000000 3 C 2.521072 2.710161 0.000000 4 C 1.523026 2.515783 1.489792 0.000000 5 C 2.493075 1.394175 2.394617 2.893544 0.000000 6 C 2.888401 2.394224 1.394922 2.498623 1.397903 7 O 4.668604 3.675776 3.740680 4.684045 3.278343 8 C 2.733002 2.172015 2.899931 3.069396 2.721828 9 C 3.137635 2.927102 2.156647 2.742742 3.041550 10 C 3.876640 2.804301 3.780757 4.302875 2.897417 11 C 4.338804 3.745749 2.852282 3.922942 3.356666 12 O 5.328940 4.811412 3.399955 4.664943 4.209860 13 O 4.585631 3.339847 4.855812 5.280065 3.484666 14 H 2.660037 2.425256 3.577283 3.288886 3.404725 15 H 3.440018 3.661514 2.403072 2.720547 3.909428 16 H 1.126427 2.116360 3.241914 2.168327 2.961944 17 H 1.121829 2.151805 3.309065 2.179962 3.396802 18 H 2.170567 3.269731 2.119017 1.125903 3.491760 19 H 2.176998 3.272872 2.151218 1.122443 3.825263 20 H 2.209234 1.102445 3.799880 3.505824 2.167320 21 H 3.512546 3.803784 1.102799 2.207558 3.395323 22 H 3.984233 3.395210 2.174318 3.478728 2.171995 23 H 3.472601 2.176912 3.394860 3.989956 1.100601 6 7 8 9 10 6 C 0.000000 7 O 3.323276 0.000000 8 C 3.056673 2.359225 0.000000 9 C 2.694738 2.360983 1.405497 0.000000 10 C 3.428335 1.410046 1.487653 2.328474 0.000000 11 C 2.875514 1.406343 2.327987 1.492166 2.277467 12 O 3.433890 2.232364 3.536109 2.505652 3.405488 13 O 4.312514 2.235493 2.502952 3.537180 1.220815 14 H 3.897257 3.347700 1.092914 2.228598 2.252375 15 H 3.373110 3.337489 2.231306 1.093704 3.340216 16 H 3.443447 5.627167 3.804866 4.226135 4.821119 17 H 3.846403 5.001820 2.750628 3.344248 4.035820 18 H 2.994673 5.665865 4.173622 3.804549 5.344536 19 H 3.390090 4.981082 3.201123 2.727375 4.600869 20 H 3.394267 4.043862 2.565452 3.670967 2.903844 21 H 2.166854 4.171969 3.656825 2.559968 4.493258 22 H 1.100391 3.474554 3.872616 3.349943 3.945028 23 H 2.170766 3.404392 3.401110 3.850835 3.096360 11 12 13 14 15 11 C 0.000000 12 O 1.220271 0.000000 13 O 3.404962 4.437316 0.000000 14 H 3.349379 4.536291 2.935345 0.000000 15 H 2.249945 2.932453 4.526039 2.687851 0.000000 16 H 5.351693 6.292100 5.395340 3.681645 4.508137 17 H 4.705526 5.770282 4.681691 2.241884 3.481960 18 H 4.869776 5.474468 6.281221 4.366335 3.705771 19 H 4.076051 4.786762 5.640344 3.230446 2.289231 20 H 4.420058 5.554763 3.039361 2.532400 4.443278 21 H 3.013161 3.185285 5.640212 4.361021 2.476309 22 H 3.050830 3.252138 4.772557 4.821115 4.023171 23 H 3.837954 4.610815 3.354449 4.103374 4.820041 16 17 18 19 20 16 H 0.000000 17 H 1.800953 0.000000 18 H 2.257976 2.887509 0.000000 19 H 2.913181 2.289713 1.801775 0.000000 20 H 2.609594 2.486475 4.230513 4.146921 0.000000 21 H 4.195879 4.194834 2.578653 2.502022 4.884728 22 H 4.471566 4.944698 3.835625 4.311493 4.306737 23 H 3.800875 4.315359 4.525073 4.922579 2.514074 21 22 23 21 H 0.000000 22 H 2.507657 0.000000 23 H 4.306705 2.506485 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401112 0.803824 -0.460780 2 6 0 -1.278159 1.338915 0.354242 3 6 0 -1.324233 -1.368065 0.231343 4 6 0 -2.410563 -0.716398 -0.552683 5 6 0 -0.824439 0.624353 1.462061 6 6 0 -0.855128 -0.771920 1.401966 7 8 0 2.149868 0.018749 0.223403 8 6 0 0.270223 0.700611 -1.028772 9 6 0 0.289079 -0.704737 -1.036864 10 6 0 1.454131 1.150777 -0.248501 11 6 0 1.478367 -1.126547 -0.240479 12 8 0 1.968127 -2.200779 0.068102 13 8 0 1.924689 2.236297 0.052513 14 1 0 -0.166612 1.338458 -1.801292 15 1 0 -0.095014 -1.348247 -1.833454 16 1 0 -3.359400 1.146733 0.021852 17 1 0 -2.384962 1.252054 -1.489045 18 1 0 -3.390634 -1.103966 -0.156565 19 1 0 -2.353134 -1.033220 -1.627952 20 1 0 -1.099722 2.424763 0.287318 21 1 0 -1.207003 -2.454500 0.082738 22 1 0 -0.361333 -1.372264 2.180821 23 1 0 -0.312654 1.131181 2.294240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591259 0.8588341 0.6517351 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 468.7211391636 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) = -0.512987194163E-01 A.U. after 15 cycles Convg = 0.3397D-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 6 -0.001081344 0.000956435 -0.001471527 2 6 0.002358281 -0.001135958 0.001317970 3 6 0.001949078 -0.000136883 -0.000831391 4 6 -0.000609655 0.000377062 0.000759081 5 6 -0.000716051 0.000705363 -0.000535660 6 6 -0.001147521 0.000438234 0.001743746 7 8 0.000046390 -0.001132178 0.001264933 8 6 -0.001167908 -0.002588584 0.001871590 9 6 0.000949693 0.003104438 -0.001931040 10 6 0.000633109 -0.001449829 -0.000192898 11 6 -0.001314703 0.000828794 -0.001101064 12 8 0.000355621 0.000762507 -0.000309468 13 8 -0.000092681 0.000546822 -0.000065433 14 1 0.000177965 -0.000809001 -0.000268134 15 1 -0.000005432 -0.000523222 -0.001029503 16 1 -0.000299587 -0.000130915 0.000076131 17 1 -0.000024847 0.000203969 0.000235352 18 1 -0.000200440 -0.000049921 -0.000018876 19 1 0.000204858 0.000216444 0.000026375 20 1 0.000207405 -0.000055853 0.000022474 21 1 0.000236140 -0.000070238 0.000486268 22 1 -0.000092489 -0.000037157 -0.000503692 23 1 -0.000365881 -0.000020328 0.000454764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104438 RMS 0.000960604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003465869 RMS 0.000473197 Search for a saddle point. Step number 29 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 17 18 27 28 29 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 0 Eigenvalues --- -0.07433 0.00032 0.00422 0.00692 0.00964 Eigenvalues --- 0.01436 0.01494 0.01695 0.01768 0.01921 Eigenvalues --- 0.02488 0.02832 0.03193 0.03276 0.03636 Eigenvalues --- 0.03746 0.03875 0.03934 0.03978 0.04193 Eigenvalues --- 0.04467 0.04628 0.04955 0.05187 0.06005 Eigenvalues --- 0.06743 0.07171 0.07397 0.07550 0.08246 Eigenvalues --- 0.08493 0.08920 0.09745 0.10611 0.11701 Eigenvalues --- 0.12631 0.13234 0.16761 0.18684 0.22377 Eigenvalues --- 0.25459 0.29528 0.33049 0.33505 0.35494 Eigenvalues --- 0.39170 0.39588 0.39728 0.40119 0.40180 Eigenvalues --- 0.40390 0.40582 0.40840 0.43328 0.44511 Eigenvalues --- 0.45241 0.47772 0.51023 0.55272 0.65214 Eigenvalues --- 0.86590 0.94831 1.16744 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 0.56532 0.54917 -0.18445 0.17792 0.15425 D20 D80 D71 D79 R5 1 -0.12832 -0.12745 -0.12473 -0.12241 -0.11820 RFO step: Lambda0=1.658272273D-05 Lambda=-3.64274384D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03508859 RMS(Int)= 0.00047275 Iteration 2 RMS(Cart)= 0.00068644 RMS(Int)= 0.00015276 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81030 0.00201 0.00000 0.00594 0.00592 2.81622 R2 2.87810 0.00021 0.00000 -0.00010 -0.00014 2.87796 R3 2.12864 0.00015 0.00000 -0.00042 -0.00042 2.12822 R4 2.11995 0.00021 0.00000 0.00063 0.00063 2.12058 R5 2.63461 -0.00100 0.00000 -0.00207 -0.00203 2.63258 R6 4.10451 -0.00112 0.00000 -0.01059 -0.01060 4.09392 R7 2.08332 0.00001 0.00000 -0.00026 -0.00026 2.08306 R8 2.81530 0.00066 0.00000 0.00021 0.00019 2.81549 R9 2.63602 -0.00093 0.00000 -0.00314 -0.00305 2.63297 R10 4.07547 -0.00129 0.00000 0.00797 0.00791 4.08339 R11 2.08399 -0.00017 0.00000 -0.00090 -0.00090 2.08308 R12 2.12765 0.00007 0.00000 0.00031 0.00031 2.12796 R13 2.12111 0.00006 0.00000 -0.00019 -0.00019 2.12092 R14 2.64165 0.00007 0.00000 -0.00208 -0.00195 2.63970 R15 2.07983 -0.00017 0.00000 0.00001 0.00001 2.07984 R16 2.07944 0.00007 0.00000 0.00035 0.00035 2.07978 R17 2.66460 0.00003 0.00000 -0.00228 -0.00223 2.66237 R18 2.65760 0.00187 0.00000 0.00385 0.00389 2.66149 R19 2.65600 0.00347 0.00000 0.00519 0.00503 2.66104 R20 2.81126 0.00041 0.00000 0.00252 0.00250 2.81376 R21 2.06531 -0.00011 0.00000 -0.00017 -0.00017 2.06514 R22 2.81979 -0.00073 0.00000 -0.00119 -0.00121 2.81858 R23 2.06680 -0.00024 0.00000 -0.00104 -0.00104 2.06576 R24 2.30701 -0.00049 0.00000 -0.00041 -0.00041 2.30660 R25 2.30598 0.00084 0.00000 0.00039 0.00039 2.30636 A1 1.97894 -0.00019 0.00000 0.00283 0.00261 1.98155 A2 1.87344 0.00021 0.00000 0.00092 0.00097 1.87441 A3 1.92592 -0.00009 0.00000 -0.00322 -0.00313 1.92278 A4 1.90121 -0.00009 0.00000 0.00138 0.00153 1.90274 A5 1.92154 0.00021 0.00000 -0.00186 -0.00189 1.91966 A6 1.85807 -0.00005 0.00000 -0.00008 -0.00011 1.85796 A7 2.09071 -0.00037 0.00000 0.00144 0.00140 2.09211 A8 1.65449 -0.00035 0.00000 0.00252 0.00240 1.65689 A9 2.03012 0.00034 0.00000 -0.00148 -0.00148 2.02864 A10 1.69445 0.00027 0.00000 -0.00696 -0.00711 1.68734 A11 2.09483 0.00010 0.00000 0.00109 0.00115 2.09598 A12 1.70663 -0.00013 0.00000 0.00195 0.00217 1.70879 A13 2.09431 -0.00007 0.00000 -0.00282 -0.00280 2.09151 A14 1.67244 -0.00038 0.00000 -0.01090 -0.01106 1.66138 A15 2.02364 0.00000 0.00000 0.00397 0.00394 2.02758 A16 1.68149 0.00016 0.00000 0.00562 0.00543 1.68692 A17 2.09251 0.00022 0.00000 0.00157 0.00159 2.09409 A18 1.71555 -0.00015 0.00000 -0.00185 -0.00159 1.71396 A19 1.98268 0.00013 0.00000 0.00000 -0.00022 1.98246 A20 1.90474 -0.00037 0.00000 -0.00131 -0.00116 1.90358 A21 1.91689 0.00036 0.00000 0.00136 0.00135 1.91824 A22 1.87445 0.00012 0.00000 -0.00002 0.00005 1.87450 A23 1.92130 -0.00027 0.00000 0.00059 0.00065 1.92195 A24 1.85919 0.00002 0.00000 -0.00074 -0.00078 1.85841 A25 2.06080 0.00041 0.00000 0.00274 0.00261 2.06342 A26 2.11311 -0.00073 0.00000 -0.00504 -0.00498 2.10813 A27 2.09749 0.00030 0.00000 0.00187 0.00191 2.09940 A28 2.06046 0.00043 0.00000 0.00266 0.00256 2.06302 A29 2.10800 -0.00033 0.00000 -0.00071 -0.00069 2.10732 A30 2.09978 -0.00006 0.00000 0.00010 0.00009 2.09988 A31 1.88370 0.00057 0.00000 0.00082 0.00081 1.88450 A32 1.88291 -0.00040 0.00000 -0.00546 -0.00616 1.87676 A33 1.71573 0.00030 0.00000 0.02796 0.02833 1.74406 A34 1.56443 -0.00025 0.00000 -0.01977 -0.01947 1.54496 A35 1.87016 -0.00010 0.00000 -0.00167 -0.00169 1.86847 A36 2.19549 0.00044 0.00000 0.00725 0.00722 2.20271 A37 2.10857 -0.00016 0.00000 -0.00530 -0.00522 2.10335 A38 1.86933 0.00000 0.00000 0.00934 0.00867 1.87800 A39 1.76749 0.00021 0.00000 -0.01872 -0.01843 1.74907 A40 1.55541 -0.00041 0.00000 -0.00927 -0.00898 1.54644 A41 1.86531 -0.00025 0.00000 0.00066 0.00071 1.86601 A42 2.19913 0.00045 0.00000 0.00329 0.00334 2.20247 A43 2.09706 -0.00007 0.00000 0.00555 0.00532 2.10238 A44 1.90209 -0.00016 0.00000 0.00104 0.00097 1.90307 A45 2.02768 0.00002 0.00000 0.00038 0.00041 2.02809 A46 2.35341 0.00014 0.00000 -0.00142 -0.00140 2.35201 A47 1.90328 -0.00006 0.00000 -0.00053 -0.00059 1.90269 A48 2.02847 0.00037 0.00000 0.00046 0.00050 2.02897 A49 2.35139 -0.00031 0.00000 0.00008 0.00011 2.35150 D1 -0.59696 0.00035 0.00000 0.03313 0.03308 -0.56388 D2 1.16565 0.00039 0.00000 0.02679 0.02648 1.19213 D3 2.93076 0.00013 0.00000 0.03003 0.02991 2.96067 D4 1.50358 0.00028 0.00000 0.03722 0.03728 1.54086 D5 -3.01699 0.00031 0.00000 0.03088 0.03068 -2.98631 D6 -1.25188 0.00005 0.00000 0.03412 0.03411 -1.21777 D7 -2.76168 0.00029 0.00000 0.03596 0.03605 -2.72563 D8 -0.99907 0.00032 0.00000 0.02962 0.02946 -0.96962 D9 0.76604 0.00006 0.00000 0.03287 0.03288 0.79892 D10 0.03670 0.00011 0.00000 -0.03692 -0.03693 -0.00023 D11 2.12757 0.00009 0.00000 -0.03786 -0.03782 2.08975 D12 -2.12350 0.00011 0.00000 -0.03873 -0.03866 -2.16216 D13 -2.04802 0.00003 0.00000 -0.04084 -0.04090 -2.08892 D14 0.04285 0.00001 0.00000 -0.04178 -0.04179 0.00106 D15 2.07496 0.00002 0.00000 -0.04266 -0.04263 2.03234 D16 2.20381 0.00002 0.00000 -0.04049 -0.04059 2.16322 D17 -1.98851 0.00000 0.00000 -0.04144 -0.04148 -2.02999 D18 0.04360 0.00002 0.00000 -0.04231 -0.04231 0.00129 D19 0.59687 -0.00024 0.00000 -0.00795 -0.00795 0.58893 D20 -2.70878 -0.00028 0.00000 -0.01076 -0.01084 -2.71962 D21 -1.14294 0.00009 0.00000 -0.00704 -0.00679 -1.14973 D22 1.83460 0.00005 0.00000 -0.00984 -0.00968 1.82491 D23 -2.94523 0.00005 0.00000 -0.00530 -0.00523 -2.95046 D24 0.03230 0.00001 0.00000 -0.00811 -0.00812 0.02418 D25 -1.16029 0.00008 0.00000 0.04915 0.04906 -1.11123 D26 -3.09963 0.00018 0.00000 0.04125 0.04124 -3.05839 D27 1.06973 0.00036 0.00000 0.04767 0.04780 1.11753 D28 0.94897 -0.00032 0.00000 0.04992 0.04973 0.99870 D29 -0.99038 -0.00022 0.00000 0.04202 0.04191 -0.94846 D30 -3.10420 -0.00004 0.00000 0.04844 0.04848 -3.05572 D31 3.07354 -0.00018 0.00000 0.04985 0.04973 3.12328 D32 1.13420 -0.00008 0.00000 0.04195 0.04191 1.17611 D33 -0.97963 0.00010 0.00000 0.04837 0.04848 -0.93115 D34 0.54310 -0.00054 0.00000 0.02175 0.02178 0.56488 D35 -1.56489 -0.00024 0.00000 0.02341 0.02334 -1.54155 D36 2.70090 -0.00019 0.00000 0.02400 0.02389 2.72479 D37 -1.21590 -0.00048 0.00000 0.02238 0.02268 -1.19322 D38 2.95930 -0.00018 0.00000 0.02404 0.02424 2.98354 D39 0.94191 -0.00013 0.00000 0.02462 0.02479 0.96669 D40 -2.99917 -0.00011 0.00000 0.02931 0.02944 -2.96973 D41 1.17603 0.00019 0.00000 0.03097 0.03100 1.20703 D42 -0.84136 0.00024 0.00000 0.03156 0.03155 -0.80981 D43 -0.59393 0.00037 0.00000 0.00275 0.00274 -0.59119 D44 2.73198 0.00007 0.00000 -0.00980 -0.00970 2.72228 D45 1.15993 0.00000 0.00000 -0.00727 -0.00757 1.15235 D46 -1.79735 -0.00030 0.00000 -0.01982 -0.02002 -1.81737 D47 2.96414 -0.00002 0.00000 -0.00560 -0.00569 2.95845 D48 0.00686 -0.00033 0.00000 -0.01814 -0.01814 -0.01127 D49 1.04895 0.00053 0.00000 0.05020 0.05023 1.09919 D50 2.99984 0.00034 0.00000 0.04639 0.04627 3.04611 D51 -1.17833 0.00020 0.00000 0.04815 0.04819 -1.13014 D52 -1.06513 0.00065 0.00000 0.05413 0.05422 -1.01091 D53 0.88576 0.00046 0.00000 0.05031 0.05026 0.93601 D54 2.99078 0.00032 0.00000 0.05207 0.05218 3.04295 D55 3.09697 0.00042 0.00000 0.05156 0.05163 -3.13459 D56 -1.23533 0.00023 0.00000 0.04775 0.04766 -1.18767 D57 0.86969 0.00009 0.00000 0.04951 0.04958 0.91927 D58 0.01206 -0.00017 0.00000 -0.01052 -0.01053 0.00153 D59 2.97024 0.00010 0.00000 0.00188 0.00178 2.97201 D60 -2.96700 -0.00003 0.00000 -0.00706 -0.00698 -2.97397 D61 -0.00882 0.00025 0.00000 0.00533 0.00533 -0.00349 D62 0.01859 -0.00032 0.00000 -0.01087 -0.01102 0.00757 D63 -3.12267 -0.00015 0.00000 -0.00627 -0.00647 -3.12914 D64 -0.00935 0.00023 0.00000 0.00268 0.00283 -0.00652 D65 3.12458 0.00021 0.00000 0.00417 0.00440 3.12898 D66 0.06550 -0.00016 0.00000 -0.05865 -0.05870 0.00679 D67 -1.81736 -0.00029 0.00000 -0.04174 -0.04184 -1.85920 D68 1.84142 -0.00048 0.00000 -0.06183 -0.06200 1.77942 D69 1.89767 -0.00002 0.00000 -0.03006 -0.03000 1.86766 D70 0.01481 -0.00015 0.00000 -0.01315 -0.01314 0.00167 D71 -2.60959 -0.00034 0.00000 -0.03324 -0.03330 -2.64290 D72 -1.73162 0.00029 0.00000 -0.03152 -0.03136 -1.76298 D73 2.66870 0.00016 0.00000 -0.01461 -0.01449 2.65421 D74 0.04430 -0.00004 0.00000 -0.03470 -0.03466 0.00965 D75 1.92848 -0.00004 0.00000 0.01984 0.01940 1.94789 D76 -1.21353 -0.00025 0.00000 0.01402 0.01365 -1.19988 D77 -0.02113 0.00030 0.00000 0.01531 0.01538 -0.00574 D78 3.12004 0.00009 0.00000 0.00949 0.00963 3.12968 D79 -2.70427 -0.00019 0.00000 0.01252 0.01253 -2.69173 D80 0.43690 -0.00040 0.00000 0.00671 0.00678 0.44369 D81 -1.95785 -0.00005 0.00000 0.00406 0.00455 -1.95330 D82 1.19342 -0.00002 0.00000 0.00218 0.00257 1.19599 D83 -0.00391 -0.00005 0.00000 0.00691 0.00683 0.00292 D84 -3.13582 -0.00002 0.00000 0.00503 0.00484 -3.13098 D85 2.65676 0.00033 0.00000 0.02491 0.02501 2.68176 D86 -0.47515 0.00035 0.00000 0.02303 0.02302 -0.45213 Item Value Threshold Converged? Maximum Force 0.003466 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.146191 0.001800 NO RMS Displacement 0.035097 0.001200 NO Predicted change in Energy=-1.907790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352576 1.019031 -0.169189 2 6 0 -3.189537 0.336424 0.465105 3 6 0 -2.526116 2.621810 -0.840124 4 6 0 -3.979814 2.301228 -0.901587 5 6 0 -1.931244 0.414888 -0.127574 6 6 0 -1.589968 1.590627 -0.800193 7 8 0 -0.550005 2.213494 2.287682 8 6 0 -2.861935 1.873480 1.956231 9 6 0 -2.510988 3.055804 1.276625 10 6 0 -1.621778 1.351985 2.594280 11 6 0 -1.050039 3.263696 1.493559 12 8 0 -0.242928 4.112430 1.150369 13 8 0 -1.355354 0.388463 3.294639 14 1 0 -3.843170 1.636600 2.374963 15 1 0 -3.168528 3.906596 1.079708 16 1 0 -4.807953 0.296286 -0.903088 17 1 0 -5.142378 1.231846 0.599033 18 1 0 -4.256200 2.197774 -1.988295 19 1 0 -4.581699 3.159338 -0.500296 20 1 0 -3.426335 -0.492843 1.151635 21 1 0 -2.232156 3.618791 -1.207179 22 1 0 -0.556831 1.755204 -1.141965 23 1 0 -1.169900 -0.356836 0.062494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490282 0.000000 3 C 2.520914 2.714174 0.000000 4 C 1.522953 2.520484 1.489895 0.000000 5 C 2.495910 1.393099 2.394182 2.890330 0.000000 6 C 2.890829 2.394291 1.393308 2.495315 1.396871 7 O 4.682147 3.716491 3.722218 4.684306 3.313045 8 C 2.733039 2.166408 2.914168 3.098345 2.708491 9 C 3.103267 2.917879 2.160834 2.733393 3.046689 10 C 3.899343 2.832423 3.771660 4.322324 2.895239 11 C 4.325506 3.768832 2.834943 3.904696 3.394157 12 O 5.310325 4.838421 3.375938 4.631986 4.260912 13 O 4.623749 3.372417 4.843015 5.306107 3.470431 14 H 2.667133 2.401094 3.611379 3.346070 3.377978 15 H 3.361509 3.622748 2.397733 2.675989 3.896206 16 H 1.126204 2.119630 3.258651 2.169242 2.981767 17 H 1.122161 2.152512 3.293630 2.178760 3.392162 18 H 2.169762 3.259074 2.119267 1.126067 3.470790 19 H 2.177853 3.292257 2.151707 1.122342 3.833515 20 H 2.210941 1.102307 3.805071 3.511252 2.166945 21 H 3.511744 3.806185 1.102321 2.209901 3.394272 22 H 3.986969 3.395107 2.172602 3.474584 2.171278 23 H 3.475070 2.172933 3.395052 3.986273 1.100604 6 7 8 9 10 6 C 0.000000 7 O 3.317297 0.000000 8 C 3.048899 2.360189 0.000000 9 C 2.703367 2.361604 1.408161 0.000000 10 C 3.403000 1.408864 1.488978 2.330217 0.000000 11 C 2.889980 1.408399 2.330179 1.491527 2.278840 12 O 3.461026 2.234667 3.538575 2.505294 3.406783 13 O 4.274096 2.234566 2.503277 3.538725 1.220598 14 H 3.893668 3.344451 1.092826 2.234993 2.250264 15 H 3.374847 3.344018 2.235140 1.093153 3.348493 16 H 3.470062 5.655689 3.801346 4.200254 4.847452 17 H 3.834864 4.990497 2.730220 3.272639 4.048465 18 H 2.981444 5.658631 4.196240 3.800222 5.353087 19 H 3.391349 4.992194 3.262751 2.730570 4.648017 20 H 3.394514 4.109518 2.562305 3.666930 2.956525 21 H 2.165985 4.125354 3.667410 2.562027 4.467892 22 H 1.100575 3.460138 3.863459 3.370440 3.905922 23 H 2.171013 3.455767 3.379871 3.862478 3.087750 11 12 13 14 15 11 C 0.000000 12 O 1.220475 0.000000 13 O 3.406475 4.438842 0.000000 14 H 3.350506 4.537743 2.931361 0.000000 15 H 2.252241 2.933684 4.535502 2.699205 0.000000 16 H 5.354564 6.294370 5.435976 3.670541 4.433230 17 H 4.655731 5.710197 4.724314 2.237341 3.358782 18 H 4.851698 5.442745 6.292687 4.418545 3.676377 19 H 4.056966 4.738989 5.699876 3.336356 2.247634 20 H 4.458170 5.598449 3.107753 2.490946 4.407573 21 H 2.969424 3.123898 5.609827 4.399567 2.487866 22 H 3.076490 3.303006 4.710528 4.814860 4.047874 23 H 3.894941 4.692237 3.322141 4.058038 4.817270 16 17 18 19 20 16 H 0.000000 17 H 1.800967 0.000000 18 H 2.257822 2.900447 0.000000 19 H 2.900086 2.288691 1.801304 0.000000 20 H 2.598745 2.494940 4.217494 4.171590 0.000000 21 H 4.215001 4.174841 2.593489 2.496224 4.888312 22 H 4.500837 4.932770 3.820664 4.310788 4.306782 23 H 3.820254 4.311887 4.500780 4.931590 2.509228 21 22 23 21 H 0.000000 22 H 2.506775 0.000000 23 H 4.306514 2.507446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404024 0.767541 -0.508514 2 6 0 -1.302013 1.355850 0.304139 3 6 0 -1.306532 -1.358261 0.286147 4 6 0 -2.406258 -0.755380 -0.518170 5 6 0 -0.844041 0.688908 1.438235 6 6 0 -0.847179 -0.707933 1.429552 7 8 0 2.157768 0.001400 0.216456 8 6 0 0.278742 0.704791 -1.026522 9 6 0 0.278619 -0.703369 -1.028242 10 6 0 1.468444 1.140448 -0.244303 11 6 0 1.469865 -1.138391 -0.243169 12 8 0 1.950297 -2.218204 0.061374 13 8 0 1.948486 2.220637 0.060016 14 1 0 -0.144283 1.351298 -1.799404 15 1 0 -0.137234 -1.347887 -1.807118 16 1 0 -3.375963 1.133225 -0.072687 17 1 0 -2.360314 1.157735 -1.559744 18 1 0 -3.379338 -1.124542 -0.088215 19 1 0 -2.362287 -1.130905 -1.574910 20 1 0 -1.148070 2.442582 0.202176 21 1 0 -1.163212 -2.445636 0.175757 22 1 0 -0.349206 -1.269571 2.234443 23 1 0 -0.346250 1.237812 2.252015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586291 0.8571055 0.6502599 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 468.5524910356 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) = -0.514907549618E-01 A.U. after 15 cycles Convg = 0.2735D-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 6 0.000097473 0.000020988 -0.000171811 2 6 0.000253946 -0.000028165 0.000030147 3 6 0.000602713 -0.000166950 -0.000466680 4 6 -0.000522806 0.000069160 0.000337837 5 6 -0.000316761 -0.000614331 0.000227223 6 6 0.000116413 0.000575005 0.000016681 7 8 0.000092161 0.000054538 0.000031672 8 6 -0.000121341 -0.000001735 -0.000042935 9 6 0.001148704 0.000315269 0.000259515 10 6 -0.000111755 -0.000368427 -0.000271802 11 6 -0.001355849 -0.000069855 -0.000471144 12 8 -0.000037469 0.000109422 0.000067972 13 8 -0.000042598 0.000088282 0.000135797 14 1 -0.000027203 0.000036901 -0.000023400 15 1 0.000077053 -0.000196245 -0.000080777 16 1 -0.000089458 -0.000039095 0.000055165 17 1 0.000009474 0.000044576 0.000135235 18 1 -0.000102671 0.000032827 -0.000046189 19 1 0.000039754 0.000097527 0.000029464 20 1 0.000146815 -0.000072312 -0.000057905 21 1 0.000141946 0.000105248 0.000219421 22 1 0.000026401 0.000020156 -0.000086380 23 1 -0.000024942 -0.000012784 0.000172893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355849 RMS 0.000297095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001298504 RMS 0.000151033 Search for a saddle point. Step number 30 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 18 27 28 29 30 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 0 0 Eigenvalues --- -0.07326 0.00112 0.00414 0.00738 0.00962 Eigenvalues --- 0.01402 0.01480 0.01708 0.01775 0.02001 Eigenvalues --- 0.02480 0.02832 0.03218 0.03234 0.03588 Eigenvalues --- 0.03740 0.03872 0.03921 0.03974 0.04176 Eigenvalues --- 0.04456 0.04625 0.04948 0.05184 0.06010 Eigenvalues --- 0.06738 0.07151 0.07380 0.07467 0.08234 Eigenvalues --- 0.08501 0.08909 0.09767 0.10588 0.11695 Eigenvalues --- 0.12624 0.13217 0.16719 0.18680 0.22366 Eigenvalues --- 0.25462 0.29525 0.33024 0.33534 0.35489 Eigenvalues --- 0.39170 0.39588 0.39726 0.40119 0.40182 Eigenvalues --- 0.40390 0.40586 0.40844 0.43324 0.44505 Eigenvalues --- 0.45241 0.47772 0.51148 0.55277 0.65199 Eigenvalues --- 0.86565 0.94830 1.16714 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 -0.56671 -0.55102 0.18215 -0.17655 -0.15641 D71 D20 D80 D79 R9 1 0.13016 0.12915 0.12616 0.12383 0.11844 RFO step: Lambda0=1.454252959D-07 Lambda=-2.45257121D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00696206 RMS(Int)= 0.00002190 Iteration 2 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81622 0.00008 0.00000 0.00031 0.00031 2.81654 R2 2.87796 0.00005 0.00000 0.00015 0.00015 2.87812 R3 2.12822 0.00003 0.00000 -0.00022 -0.00022 2.12799 R4 2.12058 0.00009 0.00000 0.00045 0.00045 2.12102 R5 2.63258 -0.00020 0.00000 0.00013 0.00013 2.63271 R6 4.09392 -0.00017 0.00000 -0.00728 -0.00728 4.08664 R7 2.08306 -0.00001 0.00000 0.00012 0.00012 2.08318 R8 2.81549 0.00047 0.00000 0.00053 0.00053 2.81603 R9 2.63297 -0.00001 0.00000 0.00005 0.00005 2.63302 R10 4.08339 -0.00021 0.00000 -0.00232 -0.00232 4.08106 R11 2.08308 0.00006 0.00000 0.00000 0.00000 2.08308 R12 2.12796 0.00007 0.00000 0.00005 0.00005 2.12801 R13 2.12092 0.00006 0.00000 0.00003 0.00003 2.12095 R14 2.63970 0.00069 0.00000 0.00079 0.00079 2.64050 R15 2.07984 0.00002 0.00000 0.00004 0.00004 2.07988 R16 2.07978 0.00005 0.00000 0.00004 0.00004 2.07982 R17 2.66237 0.00006 0.00000 0.00072 0.00072 2.66308 R18 2.66149 0.00013 0.00000 0.00095 0.00095 2.66244 R19 2.66104 0.00009 0.00000 -0.00001 -0.00002 2.66102 R20 2.81376 -0.00017 0.00000 0.00042 0.00042 2.81418 R21 2.06514 0.00001 0.00000 0.00034 0.00034 2.06549 R22 2.81858 -0.00130 0.00000 -0.00289 -0.00289 2.81569 R23 2.06576 -0.00018 0.00000 -0.00054 -0.00054 2.06522 R24 2.30660 0.00000 0.00000 -0.00002 -0.00002 2.30657 R25 2.30636 0.00003 0.00000 0.00027 0.00027 2.30663 A1 1.98155 0.00010 0.00000 0.00004 0.00003 1.98157 A2 1.87441 0.00002 0.00000 0.00143 0.00143 1.87584 A3 1.92278 -0.00012 0.00000 -0.00145 -0.00145 1.92133 A4 1.90274 -0.00002 0.00000 0.00138 0.00138 1.90412 A5 1.91966 0.00001 0.00000 -0.00098 -0.00098 1.91868 A6 1.85796 0.00001 0.00000 -0.00033 -0.00033 1.85763 A7 2.09211 0.00014 0.00000 0.00185 0.00185 2.09396 A8 1.65689 -0.00028 0.00000 -0.00316 -0.00317 1.65372 A9 2.02864 0.00002 0.00000 0.00084 0.00085 2.02949 A10 1.68734 0.00012 0.00000 0.00151 0.00151 1.68885 A11 2.09598 -0.00012 0.00000 -0.00300 -0.00300 2.09298 A12 1.70879 0.00007 0.00000 0.00248 0.00249 1.71128 A13 2.09151 0.00007 0.00000 0.00029 0.00029 2.09180 A14 1.66138 -0.00029 0.00000 -0.00309 -0.00310 1.65828 A15 2.02758 0.00002 0.00000 0.00122 0.00122 2.02880 A16 1.68692 0.00012 0.00000 0.00395 0.00394 1.69087 A17 2.09409 -0.00002 0.00000 -0.00064 -0.00064 2.09346 A18 1.71396 -0.00004 0.00000 -0.00322 -0.00321 1.71075 A19 1.98246 -0.00007 0.00000 -0.00086 -0.00088 1.98158 A20 1.90358 -0.00005 0.00000 0.00039 0.00040 1.90398 A21 1.91824 0.00012 0.00000 0.00058 0.00058 1.91882 A22 1.87450 0.00008 0.00000 0.00053 0.00054 1.87504 A23 1.92195 -0.00006 0.00000 -0.00045 -0.00045 1.92150 A24 1.85841 -0.00003 0.00000 -0.00014 -0.00014 1.85827 A25 2.06342 -0.00004 0.00000 -0.00036 -0.00036 2.06306 A26 2.10813 -0.00011 0.00000 -0.00107 -0.00107 2.10706 A27 2.09940 0.00013 0.00000 0.00096 0.00096 2.10036 A28 2.06302 -0.00007 0.00000 -0.00072 -0.00073 2.06229 A29 2.10732 0.00000 0.00000 0.00013 0.00013 2.10745 A30 2.09988 0.00008 0.00000 0.00077 0.00077 2.10065 A31 1.88450 -0.00006 0.00000 -0.00008 -0.00008 1.88442 A32 1.87676 0.00008 0.00000 0.00078 0.00077 1.87753 A33 1.74406 -0.00008 0.00000 0.00154 0.00154 1.74561 A34 1.54496 -0.00001 0.00000 0.00163 0.00163 1.54659 A35 1.86847 -0.00002 0.00000 -0.00108 -0.00108 1.86739 A36 2.20271 0.00000 0.00000 -0.00032 -0.00032 2.20239 A37 2.10335 0.00002 0.00000 -0.00054 -0.00055 2.10280 A38 1.87800 0.00001 0.00000 -0.00041 -0.00043 1.87757 A39 1.74907 -0.00011 0.00000 -0.00541 -0.00540 1.74367 A40 1.54644 0.00001 0.00000 0.00078 0.00079 1.54723 A41 1.86601 0.00017 0.00000 0.00181 0.00181 1.86782 A42 2.20247 -0.00003 0.00000 -0.00100 -0.00101 2.20147 A43 2.10238 -0.00011 0.00000 0.00148 0.00148 2.10386 A44 1.90307 -0.00022 0.00000 -0.00016 -0.00016 1.90290 A45 2.02809 0.00012 0.00000 0.00034 0.00034 2.02843 A46 2.35201 0.00010 0.00000 -0.00019 -0.00019 2.35183 A47 1.90269 0.00014 0.00000 -0.00054 -0.00054 1.90215 A48 2.02897 -0.00001 0.00000 0.00020 0.00020 2.02917 A49 2.35150 -0.00013 0.00000 0.00033 0.00033 2.35183 D1 -0.56388 0.00004 0.00000 0.00692 0.00692 -0.55696 D2 1.19213 0.00004 0.00000 0.00714 0.00713 1.19926 D3 2.96067 -0.00002 0.00000 0.00845 0.00845 2.96912 D4 1.54086 0.00009 0.00000 0.00966 0.00967 1.55053 D5 -2.98631 0.00009 0.00000 0.00988 0.00988 -2.97643 D6 -1.21777 0.00003 0.00000 0.01120 0.01120 -1.20658 D7 -2.72563 0.00005 0.00000 0.00931 0.00931 -2.71632 D8 -0.96962 0.00005 0.00000 0.00953 0.00952 -0.96009 D9 0.79892 -0.00001 0.00000 0.01084 0.01084 0.80976 D10 -0.00023 0.00004 0.00000 -0.00907 -0.00907 -0.00930 D11 2.08975 0.00007 0.00000 -0.00868 -0.00868 2.08107 D12 -2.16216 0.00008 0.00000 -0.00830 -0.00829 -2.17045 D13 -2.08892 -0.00003 0.00000 -0.01187 -0.01187 -2.10079 D14 0.00106 0.00000 0.00000 -0.01148 -0.01148 -0.01042 D15 2.03234 0.00001 0.00000 -0.01110 -0.01109 2.02124 D16 2.16322 -0.00004 0.00000 -0.01171 -0.01171 2.15150 D17 -2.02999 -0.00001 0.00000 -0.01132 -0.01132 -2.04131 D18 0.00129 0.00000 0.00000 -0.01094 -0.01093 -0.00965 D19 0.58893 -0.00008 0.00000 -0.00134 -0.00134 0.58759 D20 -2.71962 -0.00014 0.00000 -0.00439 -0.00439 -2.72401 D21 -1.14973 0.00014 0.00000 0.00107 0.00108 -1.14865 D22 1.82491 0.00009 0.00000 -0.00199 -0.00198 1.82293 D23 -2.95046 0.00001 0.00000 -0.00203 -0.00203 -2.95249 D24 0.02418 -0.00004 0.00000 -0.00509 -0.00508 0.01909 D25 -1.11123 -0.00011 0.00000 0.00539 0.00539 -1.10583 D26 -3.05839 -0.00008 0.00000 0.00570 0.00570 -3.05269 D27 1.11753 -0.00009 0.00000 0.00583 0.00583 1.12336 D28 0.99870 0.00000 0.00000 0.00694 0.00694 1.00564 D29 -0.94846 0.00003 0.00000 0.00724 0.00724 -0.94122 D30 -3.05572 0.00002 0.00000 0.00738 0.00738 -3.04835 D31 3.12328 -0.00008 0.00000 0.00474 0.00475 3.12802 D32 1.17611 -0.00005 0.00000 0.00505 0.00506 1.18117 D33 -0.93115 -0.00007 0.00000 0.00519 0.00519 -0.92596 D34 0.56488 -0.00015 0.00000 0.00693 0.00693 0.57181 D35 -1.54155 -0.00011 0.00000 0.00660 0.00660 -1.53494 D36 2.72479 -0.00009 0.00000 0.00671 0.00671 2.73150 D37 -1.19322 -0.00013 0.00000 0.00411 0.00412 -1.18910 D38 2.98354 -0.00009 0.00000 0.00379 0.00379 2.98733 D39 0.96669 -0.00007 0.00000 0.00389 0.00390 0.97059 D40 -2.96973 0.00006 0.00000 0.00912 0.00913 -2.96060 D41 1.20703 0.00010 0.00000 0.00880 0.00880 1.21583 D42 -0.80981 0.00012 0.00000 0.00890 0.00891 -0.80091 D43 -0.59119 0.00017 0.00000 -0.00119 -0.00119 -0.59238 D44 2.72228 0.00015 0.00000 -0.00242 -0.00241 2.71986 D45 1.15235 -0.00008 0.00000 -0.00238 -0.00239 1.14996 D46 -1.81737 -0.00010 0.00000 -0.00361 -0.00361 -1.82098 D47 2.95845 -0.00006 0.00000 -0.00390 -0.00390 2.95454 D48 -0.01127 -0.00008 0.00000 -0.00512 -0.00512 -0.01640 D49 1.09919 0.00006 0.00000 0.00871 0.00870 1.10788 D50 3.04611 0.00021 0.00000 0.00833 0.00833 3.05443 D51 -1.13014 0.00009 0.00000 0.00957 0.00956 -1.12058 D52 -1.01091 0.00002 0.00000 0.00831 0.00831 -1.00260 D53 0.93601 0.00016 0.00000 0.00793 0.00793 0.94395 D54 3.04295 0.00004 0.00000 0.00917 0.00917 3.05213 D55 -3.13459 0.00002 0.00000 0.00875 0.00875 -3.12584 D56 -1.18767 0.00016 0.00000 0.00837 0.00837 -1.17929 D57 0.91927 0.00004 0.00000 0.00961 0.00961 0.92889 D58 0.00153 -0.00001 0.00000 -0.00158 -0.00158 -0.00005 D59 2.97201 0.00000 0.00000 -0.00043 -0.00043 2.97158 D60 -2.97397 0.00006 0.00000 0.00166 0.00166 -2.97231 D61 -0.00349 0.00008 0.00000 0.00281 0.00281 -0.00068 D62 0.00757 -0.00003 0.00000 0.00481 0.00481 0.01237 D63 -3.12914 0.00006 0.00000 0.00680 0.00680 -3.12235 D64 -0.00652 0.00002 0.00000 -0.00585 -0.00584 -0.01236 D65 3.12898 -0.00002 0.00000 -0.00763 -0.00762 3.12136 D66 0.00679 0.00001 0.00000 -0.00877 -0.00877 -0.00198 D67 -1.85920 0.00006 0.00000 -0.00326 -0.00327 -1.86247 D68 1.77942 0.00001 0.00000 -0.00853 -0.00854 1.77088 D69 1.86766 -0.00006 0.00000 -0.00716 -0.00716 1.86050 D70 0.00167 -0.00001 0.00000 -0.00166 -0.00166 0.00001 D71 -2.64290 -0.00005 0.00000 -0.00693 -0.00693 -2.64983 D72 -1.76298 -0.00005 0.00000 -0.01141 -0.01140 -1.77438 D73 2.65421 0.00000 0.00000 -0.00590 -0.00590 2.64831 D74 0.00965 -0.00004 0.00000 -0.01118 -0.01118 -0.00153 D75 1.94789 0.00008 0.00000 -0.00073 -0.00075 1.94714 D76 -1.19988 -0.00004 0.00000 -0.00325 -0.00326 -1.20314 D77 -0.00574 0.00003 0.00000 -0.00187 -0.00187 -0.00761 D78 3.12968 -0.00009 0.00000 -0.00438 -0.00438 3.12530 D79 -2.69173 0.00002 0.00000 0.00199 0.00199 -2.68974 D80 0.44369 -0.00009 0.00000 -0.00052 -0.00052 0.44317 D81 -1.95330 -0.00003 0.00000 0.00672 0.00674 -1.94657 D82 1.19599 0.00002 0.00000 0.00897 0.00899 1.20497 D83 0.00292 0.00000 0.00000 0.00468 0.00468 0.00760 D84 -3.13098 0.00005 0.00000 0.00693 0.00693 -3.12405 D85 2.68176 0.00006 0.00000 0.00873 0.00874 2.69050 D86 -0.45213 0.00011 0.00000 0.01098 0.01098 -0.44115 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.027227 0.001800 NO RMS Displacement 0.006963 0.001200 NO Predicted change in Energy=-1.224818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352712 1.024356 -0.166191 2 6 0 -3.190840 0.336046 0.464458 3 6 0 -2.520943 2.619880 -0.838366 4 6 0 -3.975489 2.302559 -0.903437 5 6 0 -1.932108 0.410808 -0.127928 6 6 0 -1.586815 1.586813 -0.798903 7 8 0 -0.550185 2.216366 2.278685 8 6 0 -2.862341 1.868208 1.954833 9 6 0 -2.516836 3.053309 1.277295 10 6 0 -1.618071 1.350585 2.588538 11 6 0 -1.058228 3.268932 1.491914 12 8 0 -0.257336 4.125794 1.153888 13 8 0 -1.346606 0.388708 3.289201 14 1 0 -3.841154 1.628842 2.378268 15 1 0 -3.180001 3.899039 1.079031 16 1 0 -4.818726 0.302840 -0.894418 17 1 0 -5.135792 1.245447 0.606907 18 1 0 -4.249027 2.195115 -1.990507 19 1 0 -4.576195 3.164132 -0.507790 20 1 0 -3.428371 -0.495666 1.147871 21 1 0 -2.223062 3.617567 -1.200300 22 1 0 -0.553241 1.749437 -1.140352 23 1 0 -1.173356 -0.363003 0.064137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490448 0.000000 3 C 2.520495 2.713303 0.000000 4 C 1.523034 2.520711 1.490178 0.000000 5 C 2.497444 1.393168 2.394044 2.890595 0.000000 6 C 2.892555 2.394451 1.393334 2.495793 1.397290 7 O 4.675203 3.714846 3.709814 4.676113 3.310821 8 C 2.726176 2.162557 2.912649 3.097977 2.706888 9 C 3.093662 2.915219 2.159606 2.728898 3.049486 10 C 3.895281 2.831008 3.764300 4.319440 2.891537 11 C 4.317529 3.769021 2.826837 3.896407 3.399474 12 O 5.304115 4.841792 3.370575 4.624006 4.271889 13 O 4.623900 3.373891 4.836734 5.305851 3.466997 14 H 2.664839 2.399354 3.615501 3.352838 3.377733 15 H 3.345091 3.615624 2.397294 2.666783 3.896375 16 H 1.126085 2.120769 3.263683 2.170255 2.988599 17 H 1.122397 2.151776 3.288664 2.178285 3.391194 18 H 2.170151 3.256187 2.119936 1.126095 3.467141 19 H 2.178366 3.295838 2.151640 1.122361 3.836181 20 H 2.211703 1.102370 3.804627 3.512444 2.165216 21 H 3.511344 3.804786 1.102320 2.210967 3.393808 22 H 3.988824 3.395588 2.172721 3.474745 2.172142 23 H 3.476510 2.172365 3.395304 3.986649 1.100626 6 7 8 9 10 6 C 0.000000 7 O 3.307943 0.000000 8 C 3.047821 2.360542 0.000000 9 C 2.706686 2.360291 1.408153 0.000000 10 C 3.395812 1.409243 1.489202 2.329464 0.000000 11 C 2.890808 1.408905 2.330482 1.489997 2.279488 12 O 3.468045 2.235362 3.538963 2.504156 3.407580 13 O 4.266819 2.235120 2.503380 3.537979 1.220585 14 H 3.895924 3.344484 1.093008 2.234964 2.250275 15 H 3.378057 3.344620 2.234325 1.092865 3.348559 16 H 3.478931 5.652487 3.794213 4.192864 4.844888 17 H 3.832502 4.976476 2.715384 3.252186 4.038845 18 H 2.979484 5.648706 4.194696 3.796776 5.348160 19 H 3.392504 4.987130 3.268215 2.727594 4.650451 20 H 3.393814 4.113127 2.561148 3.666452 2.959958 21 H 2.165616 4.106728 3.663850 2.557961 4.456513 22 H 1.100595 3.450774 3.863447 3.376508 3.898405 23 H 2.171996 3.456256 3.377233 3.866248 3.083302 11 12 13 14 15 11 C 0.000000 12 O 1.220616 0.000000 13 O 3.407211 4.439806 0.000000 14 H 3.349655 4.536257 2.930955 0.000000 15 H 2.251538 2.932404 4.535262 2.697949 0.000000 16 H 5.351040 6.294189 5.437431 3.663932 4.417304 17 H 4.637268 5.691653 4.720872 2.227285 3.330100 18 H 4.843711 5.435839 6.289870 4.424163 3.669910 19 H 4.047949 4.726364 5.705293 3.350632 2.237733 20 H 4.461854 5.604765 3.114668 2.489539 4.402256 21 H 2.954048 3.108790 5.599046 4.402203 2.488033 22 H 3.081023 3.316349 4.701270 4.817219 4.055406 23 H 3.904197 4.709134 3.316039 4.054601 4.818883 16 17 18 19 20 16 H 0.000000 17 H 1.800837 0.000000 18 H 2.259795 2.904269 0.000000 19 H 2.897464 2.288460 1.801245 0.000000 20 H 2.596467 2.497880 4.214641 4.177659 0.000000 21 H 4.221191 4.168566 2.598525 2.494476 4.887265 22 H 4.510819 4.930182 3.818407 4.311109 4.306138 23 H 3.827649 4.310755 4.497253 4.934278 2.505428 21 22 23 21 H 0.000000 22 H 2.506353 0.000000 23 H 4.306463 2.509529 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401071 0.758719 -0.518151 2 6 0 -1.304950 1.356794 0.295643 3 6 0 -1.299123 -1.356502 0.296986 4 6 0 -2.401920 -0.764300 -0.511573 5 6 0 -0.846653 0.700198 1.435714 6 6 0 -0.843499 -0.697089 1.436706 7 8 0 2.152698 0.000642 0.220785 8 6 0 0.276624 0.704403 -1.027104 9 6 0 0.277160 -0.703749 -1.027078 10 6 0 1.465761 1.140117 -0.243631 11 6 0 1.467101 -1.139370 -0.243262 12 8 0 1.950224 -2.219465 0.056554 13 8 0 1.947836 2.220340 0.057284 14 1 0 -0.142660 1.349579 -1.803387 15 1 0 -0.143049 -1.348370 -1.803121 16 1 0 -3.376858 1.129535 -0.095774 17 1 0 -2.347817 1.136765 -1.573622 18 1 0 -3.373708 -1.130170 -0.075846 19 1 0 -2.359268 -1.151646 -1.564111 20 1 0 -1.155963 2.443925 0.189959 21 1 0 -1.147514 -2.443333 0.192479 22 1 0 -0.344844 -1.251636 2.246106 23 1 0 -0.350963 1.257885 2.244821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576671 0.8586623 0.6513022 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 468.6654668295 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) = -0.515014468724E-01 A.U. after 14 cycles Convg = 0.2432D-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 6 -0.000014979 -0.000020373 -0.000114458 2 6 0.000040145 0.000064156 0.000271939 3 6 0.000273301 0.000200536 -0.000200253 4 6 -0.000278968 -0.000083298 0.000126165 5 6 0.000148734 0.000266133 -0.000205729 6 6 0.000013915 -0.000327106 0.000314801 7 8 -0.000139519 0.000072873 0.000122338 8 6 0.000011389 -0.000570292 0.000285812 9 6 0.000491260 0.000412876 -0.000591653 10 6 0.000127875 -0.000045264 -0.000133272 11 6 -0.000471159 -0.000131678 0.000011479 12 8 -0.000116023 -0.000193871 0.000062628 13 8 0.000034307 0.000091053 -0.000012323 14 1 0.000042513 0.000080088 0.000015619 15 1 -0.000001221 0.000111941 0.000099803 16 1 0.000010204 0.000021056 -0.000025466 17 1 -0.000041372 -0.000032108 0.000020182 18 1 -0.000058543 0.000008560 -0.000007426 19 1 -0.000023918 0.000015563 0.000009716 20 1 -0.000072038 -0.000000497 0.000000768 21 1 0.000045658 0.000084387 -0.000005568 22 1 -0.000011758 -0.000020779 -0.000013777 23 1 -0.000009805 -0.000003955 -0.000031325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591653 RMS 0.000182399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000540078 RMS 0.000083509 Search for a saddle point. Step number 31 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 18 27 28 29 30 31 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 0 0 0 Eigenvalues --- -0.07408 0.00094 0.00560 0.00771 0.00963 Eigenvalues --- 0.01418 0.01476 0.01716 0.01770 0.02018 Eigenvalues --- 0.02467 0.02829 0.03216 0.03248 0.03576 Eigenvalues --- 0.03738 0.03871 0.03918 0.03975 0.04168 Eigenvalues --- 0.04451 0.04630 0.04947 0.05186 0.06008 Eigenvalues --- 0.06736 0.07125 0.07376 0.07444 0.08229 Eigenvalues --- 0.08496 0.08903 0.09769 0.10558 0.11705 Eigenvalues --- 0.12636 0.13226 0.16710 0.18679 0.22387 Eigenvalues --- 0.25470 0.29532 0.33031 0.33541 0.35492 Eigenvalues --- 0.39172 0.39588 0.39725 0.40119 0.40187 Eigenvalues --- 0.40390 0.40591 0.40848 0.43323 0.44506 Eigenvalues --- 0.45243 0.47773 0.51215 0.55307 0.65185 Eigenvalues --- 0.86542 0.94830 1.16669 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 -0.57182 -0.54835 0.18311 -0.17552 -0.16143 D71 D79 D80 D20 R9 1 0.12715 0.12618 0.12401 0.12264 0.11902 RFO step: Lambda0=1.780957647D-06 Lambda=-5.51492282D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240806 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81654 0.00010 0.00000 0.00035 0.00034 2.81688 R2 2.87812 0.00003 0.00000 -0.00006 -0.00006 2.87806 R3 2.12799 0.00000 0.00000 0.00000 0.00000 2.12799 R4 2.12102 0.00004 0.00000 0.00010 0.00010 2.12113 R5 2.63271 0.00014 0.00000 -0.00046 -0.00046 2.63225 R6 4.08664 -0.00013 0.00000 0.00208 0.00208 4.08872 R7 2.08318 0.00002 0.00000 0.00001 0.00001 2.08318 R8 2.81603 0.00035 0.00000 0.00047 0.00047 2.81650 R9 2.63302 0.00015 0.00000 -0.00047 -0.00047 2.63255 R10 4.08106 -0.00010 0.00000 0.00574 0.00574 4.08680 R11 2.08308 0.00009 0.00000 0.00004 0.00004 2.08312 R12 2.12801 0.00002 0.00000 0.00006 0.00006 2.12807 R13 2.12095 0.00003 0.00000 0.00005 0.00005 2.12100 R14 2.64050 -0.00023 0.00000 0.00032 0.00033 2.64082 R15 2.07988 -0.00001 0.00000 0.00002 0.00002 2.07991 R16 2.07982 -0.00001 0.00000 0.00003 0.00003 2.07985 R17 2.66308 -0.00020 0.00000 -0.00072 -0.00072 2.66236 R18 2.66244 -0.00007 0.00000 -0.00014 -0.00013 2.66231 R19 2.66102 0.00044 0.00000 0.00052 0.00052 2.66154 R20 2.81418 -0.00004 0.00000 -0.00004 -0.00004 2.81414 R21 2.06549 -0.00005 0.00000 -0.00015 -0.00015 2.06534 R22 2.81569 -0.00054 0.00000 -0.00015 -0.00015 2.81554 R23 2.06522 0.00007 0.00000 0.00031 0.00031 2.06553 R24 2.30657 -0.00007 0.00000 -0.00004 -0.00004 2.30653 R25 2.30663 -0.00023 0.00000 -0.00023 -0.00023 2.30640 A1 1.98157 0.00003 0.00000 0.00066 0.00066 1.98223 A2 1.87584 0.00002 0.00000 -0.00008 -0.00008 1.87576 A3 1.92133 -0.00004 0.00000 -0.00050 -0.00050 1.92083 A4 1.90412 -0.00005 0.00000 -0.00038 -0.00038 1.90375 A5 1.91868 0.00003 0.00000 0.00021 0.00021 1.91889 A6 1.85763 0.00000 0.00000 0.00005 0.00005 1.85768 A7 2.09396 -0.00004 0.00000 -0.00021 -0.00021 2.09374 A8 1.65372 0.00004 0.00000 0.00104 0.00104 1.65476 A9 2.02949 -0.00002 0.00000 -0.00095 -0.00095 2.02854 A10 1.68885 0.00000 0.00000 -0.00084 -0.00084 1.68800 A11 2.09298 0.00005 0.00000 0.00103 0.00103 2.09401 A12 1.71128 -0.00002 0.00000 0.00015 0.00015 1.71143 A13 2.09180 -0.00006 0.00000 0.00010 0.00010 2.09190 A14 1.65828 -0.00004 0.00000 -0.00213 -0.00213 1.65615 A15 2.02880 0.00005 0.00000 0.00049 0.00049 2.02929 A16 1.69087 -0.00002 0.00000 -0.00093 -0.00093 1.68994 A17 2.09346 0.00003 0.00000 0.00031 0.00031 2.09376 A18 1.71075 0.00001 0.00000 0.00078 0.00078 1.71153 A19 1.98158 -0.00003 0.00000 0.00011 0.00011 1.98169 A20 1.90398 -0.00003 0.00000 -0.00016 -0.00016 1.90381 A21 1.91882 0.00003 0.00000 0.00016 0.00016 1.91898 A22 1.87504 0.00003 0.00000 -0.00001 -0.00001 1.87503 A23 1.92150 0.00003 0.00000 0.00029 0.00029 1.92179 A24 1.85827 -0.00002 0.00000 -0.00043 -0.00043 1.85784 A25 2.06306 0.00007 0.00000 0.00027 0.00027 2.06333 A26 2.10706 -0.00003 0.00000 0.00011 0.00011 2.10717 A27 2.10036 -0.00004 0.00000 -0.00031 -0.00031 2.10006 A28 2.06229 0.00005 0.00000 0.00075 0.00074 2.06303 A29 2.10745 -0.00001 0.00000 0.00005 0.00005 2.10749 A30 2.10065 -0.00004 0.00000 -0.00064 -0.00064 2.10001 A31 1.88442 0.00005 0.00000 -0.00003 -0.00004 1.88439 A32 1.87753 -0.00007 0.00000 -0.00139 -0.00140 1.87613 A33 1.74561 0.00007 0.00000 0.00196 0.00197 1.74758 A34 1.54659 0.00002 0.00000 -0.00052 -0.00052 1.54607 A35 1.86739 -0.00003 0.00000 0.00033 0.00033 1.86772 A36 2.20239 0.00000 0.00000 -0.00078 -0.00078 2.20162 A37 2.10280 0.00002 0.00000 0.00055 0.00055 2.10335 A38 1.87757 0.00002 0.00000 0.00123 0.00122 1.87880 A39 1.74367 0.00008 0.00000 -0.00113 -0.00113 1.74254 A40 1.54723 0.00001 0.00000 0.00127 0.00127 1.54850 A41 1.86782 -0.00012 0.00000 -0.00077 -0.00078 1.86705 A42 2.20147 0.00006 0.00000 0.00068 0.00068 2.20214 A43 2.10386 0.00002 0.00000 -0.00069 -0.00069 2.10317 A44 1.90290 -0.00007 0.00000 -0.00001 -0.00001 1.90289 A45 2.02843 -0.00003 0.00000 -0.00016 -0.00016 2.02827 A46 2.35183 0.00010 0.00000 0.00016 0.00016 2.35199 A47 1.90215 0.00017 0.00000 0.00055 0.00055 1.90270 A48 2.02917 -0.00013 0.00000 -0.00094 -0.00094 2.02823 A49 2.35183 -0.00004 0.00000 0.00039 0.00039 2.35222 D1 -0.55696 0.00001 0.00000 0.00130 0.00130 -0.55566 D2 1.19926 0.00003 0.00000 0.00090 0.00090 1.20017 D3 2.96912 0.00002 0.00000 0.00144 0.00144 2.97056 D4 1.55053 -0.00002 0.00000 0.00119 0.00119 1.55171 D5 -2.97643 0.00000 0.00000 0.00079 0.00079 -2.97565 D6 -1.20658 0.00000 0.00000 0.00132 0.00132 -1.20525 D7 -2.71632 -0.00002 0.00000 0.00093 0.00093 -2.71539 D8 -0.96009 0.00000 0.00000 0.00053 0.00053 -0.95956 D9 0.80976 -0.00001 0.00000 0.00107 0.00107 0.81083 D10 -0.00930 0.00004 0.00000 0.00009 0.00009 -0.00921 D11 2.08107 0.00003 0.00000 0.00004 0.00004 2.08111 D12 -2.17045 0.00001 0.00000 -0.00048 -0.00048 -2.17094 D13 -2.10079 0.00002 0.00000 0.00003 0.00003 -2.10075 D14 -0.01042 0.00001 0.00000 -0.00002 -0.00002 -0.01044 D15 2.02124 -0.00001 0.00000 -0.00054 -0.00054 2.02070 D16 2.15150 0.00003 0.00000 0.00008 0.00008 2.15158 D17 -2.04131 0.00002 0.00000 0.00002 0.00002 -2.04129 D18 -0.00965 0.00000 0.00000 -0.00050 -0.00050 -0.01015 D19 0.58759 0.00001 0.00000 -0.00093 -0.00093 0.58666 D20 -2.72401 0.00003 0.00000 -0.00047 -0.00047 -2.72448 D21 -1.14865 -0.00003 0.00000 -0.00159 -0.00159 -1.15025 D22 1.82293 -0.00001 0.00000 -0.00113 -0.00113 1.82180 D23 -2.95249 -0.00002 0.00000 -0.00152 -0.00152 -2.95401 D24 0.01909 0.00000 0.00000 -0.00106 -0.00106 0.01804 D25 -1.10583 0.00000 0.00000 0.00421 0.00421 -1.10163 D26 -3.05269 0.00002 0.00000 0.00349 0.00349 -3.04921 D27 1.12336 -0.00001 0.00000 0.00288 0.00288 1.12624 D28 1.00564 -0.00003 0.00000 0.00405 0.00404 1.00968 D29 -0.94122 -0.00001 0.00000 0.00332 0.00332 -0.93790 D30 -3.04835 -0.00003 0.00000 0.00271 0.00271 -3.04563 D31 3.12802 0.00002 0.00000 0.00494 0.00494 3.13297 D32 1.18117 0.00004 0.00000 0.00422 0.00422 1.18539 D33 -0.92596 0.00001 0.00000 0.00361 0.00361 -0.92235 D34 0.57181 -0.00008 0.00000 -0.00197 -0.00197 0.56984 D35 -1.53494 -0.00005 0.00000 -0.00182 -0.00182 -1.53677 D36 2.73150 -0.00005 0.00000 -0.00146 -0.00146 2.73004 D37 -1.18910 -0.00002 0.00000 0.00038 0.00038 -1.18872 D38 2.98733 0.00001 0.00000 0.00053 0.00053 2.98786 D39 0.97059 0.00001 0.00000 0.00089 0.00089 0.97148 D40 -2.96060 -0.00002 0.00000 0.00052 0.00052 -2.96008 D41 1.21583 0.00002 0.00000 0.00066 0.00066 1.21649 D42 -0.80091 0.00001 0.00000 0.00103 0.00103 -0.79988 D43 -0.59238 0.00006 0.00000 0.00239 0.00239 -0.59000 D44 2.71986 0.00003 0.00000 0.00142 0.00142 2.72129 D45 1.14996 -0.00001 0.00000 -0.00065 -0.00065 1.14931 D46 -1.82098 -0.00004 0.00000 -0.00162 -0.00162 -1.82260 D47 2.95454 0.00000 0.00000 -0.00023 -0.00023 2.95432 D48 -0.01640 -0.00003 0.00000 -0.00119 -0.00119 -0.01759 D49 1.10788 0.00002 0.00000 0.00385 0.00386 1.11174 D50 3.05443 -0.00008 0.00000 0.00293 0.00293 3.05736 D51 -1.12058 -0.00006 0.00000 0.00238 0.00238 -1.11820 D52 -1.00260 0.00009 0.00000 0.00432 0.00433 -0.99827 D53 0.94395 -0.00001 0.00000 0.00340 0.00340 0.94735 D54 3.05213 0.00002 0.00000 0.00285 0.00285 3.05497 D55 -3.12584 0.00006 0.00000 0.00405 0.00405 -3.12179 D56 -1.17929 -0.00004 0.00000 0.00312 0.00312 -1.17617 D57 0.92889 -0.00001 0.00000 0.00258 0.00257 0.93146 D58 -0.00005 -0.00002 0.00000 -0.00101 -0.00101 -0.00106 D59 2.97158 0.00001 0.00000 0.00002 0.00002 2.97160 D60 -2.97231 -0.00004 0.00000 -0.00151 -0.00151 -2.97382 D61 -0.00068 -0.00001 0.00000 -0.00048 -0.00048 -0.00116 D62 0.01237 -0.00006 0.00000 -0.00490 -0.00490 0.00748 D63 -3.12235 -0.00001 0.00000 -0.00362 -0.00363 -3.12597 D64 -0.01236 0.00004 0.00000 0.00385 0.00385 -0.00851 D65 3.12136 0.00002 0.00000 0.00388 0.00388 3.12524 D66 -0.00198 -0.00004 0.00000 -0.00453 -0.00453 -0.00650 D67 -1.86247 -0.00008 0.00000 -0.00343 -0.00343 -1.86590 D68 1.77088 0.00002 0.00000 -0.00153 -0.00153 1.76935 D69 1.86050 0.00000 0.00000 -0.00275 -0.00275 1.85775 D70 0.00001 -0.00004 0.00000 -0.00166 -0.00166 -0.00165 D71 -2.64983 0.00006 0.00000 0.00025 0.00025 -2.64958 D72 -1.77438 -0.00001 0.00000 -0.00233 -0.00233 -1.77672 D73 2.64831 -0.00005 0.00000 -0.00124 -0.00124 2.64707 D74 -0.00153 0.00004 0.00000 0.00067 0.00067 -0.00086 D75 1.94714 0.00001 0.00000 0.00346 0.00346 1.95060 D76 -1.20314 -0.00006 0.00000 0.00185 0.00185 -1.20129 D77 -0.00761 0.00006 0.00000 0.00409 0.00409 -0.00352 D78 3.12530 -0.00001 0.00000 0.00248 0.00248 3.12778 D79 -2.68974 0.00008 0.00000 0.00415 0.00415 -2.68559 D80 0.44317 0.00001 0.00000 0.00254 0.00254 0.44571 D81 -1.94657 -0.00001 0.00000 -0.00193 -0.00193 -1.94850 D82 1.20497 0.00001 0.00000 -0.00196 -0.00196 1.20301 D83 0.00760 0.00000 0.00000 -0.00129 -0.00129 0.00631 D84 -3.12405 0.00002 0.00000 -0.00132 -0.00132 -3.12537 D85 2.69050 -0.00007 0.00000 -0.00260 -0.00260 2.68790 D86 -0.44115 -0.00005 0.00000 -0.00263 -0.00263 -0.44378 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.012464 0.001800 NO RMS Displacement 0.002408 0.001200 NO Predicted change in Energy=-1.867072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353149 1.025734 -0.166964 2 6 0 -3.192301 0.335679 0.464097 3 6 0 -2.519637 2.619152 -0.840416 4 6 0 -3.974769 2.303212 -0.904812 5 6 0 -1.933406 0.409690 -0.127469 6 6 0 -1.586704 1.585439 -0.798524 7 8 0 -0.550057 2.220922 2.281409 8 6 0 -2.860809 1.866464 1.956820 9 6 0 -2.518629 3.052347 1.278397 10 6 0 -1.614716 1.350813 2.588493 11 6 0 -1.060526 3.270926 1.492914 12 8 0 -0.260836 4.128341 1.153884 13 8 0 -1.340011 0.388304 3.286980 14 1 0 -3.838743 1.625975 2.381441 15 1 0 -3.183180 3.897418 1.081064 16 1 0 -4.820107 0.304716 -0.895080 17 1 0 -5.135832 1.247753 0.606349 18 1 0 -4.248796 2.195453 -1.991763 19 1 0 -4.574766 3.165614 -0.509823 20 1 0 -3.432201 -0.496200 1.146483 21 1 0 -2.220438 3.616490 -1.202287 22 1 0 -0.552578 1.746566 -1.139060 23 1 0 -1.175245 -0.364693 0.064699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490631 0.000000 3 C 2.520770 2.714494 0.000000 4 C 1.523005 2.521380 1.490427 0.000000 5 C 2.497243 1.392926 2.394510 2.890822 0.000000 6 C 2.892293 2.394589 1.393084 2.495867 1.397463 7 O 4.678302 3.719976 3.712630 4.678401 3.316159 8 C 2.728436 2.163658 2.916756 3.101709 2.706756 9 C 3.092199 2.914997 2.162644 2.729093 3.050013 10 C 3.898363 2.834137 3.766296 4.322048 2.892011 11 C 4.317111 3.770757 2.828116 3.895943 3.402092 12 O 5.302625 4.842890 3.370024 4.621971 4.274075 13 O 4.627639 3.376747 4.837726 5.308479 3.465694 14 H 2.668196 2.399783 3.620331 3.358066 3.377023 15 H 3.342600 3.614792 2.401320 2.666797 3.897016 16 H 1.126086 2.120866 3.263704 2.169950 2.988861 17 H 1.122452 2.151610 3.289124 2.178455 3.390629 18 H 2.170029 3.256714 2.120168 1.126128 3.467790 19 H 2.178476 3.296705 2.152085 1.122386 3.836417 20 H 2.211237 1.102373 3.806042 3.512677 2.165635 21 H 3.511747 3.805926 1.102341 2.211531 3.394287 22 H 3.988597 3.395417 2.172537 3.475071 2.171921 23 H 3.476496 2.172224 3.395579 3.986854 1.100639 6 7 8 9 10 6 C 0.000000 7 O 3.311263 0.000000 8 C 3.048646 2.360206 0.000000 9 C 2.708119 2.360631 1.408426 0.000000 10 C 3.395250 1.408861 1.489179 2.329942 0.000000 11 C 2.892821 1.408833 2.329966 1.489919 2.279091 12 O 3.469318 2.234549 3.538453 2.504175 3.406722 13 O 4.264426 2.234657 2.503420 3.538457 1.220562 14 H 3.896858 3.343565 1.092929 2.234713 2.250529 15 H 3.380360 3.344370 2.235095 1.093030 3.349272 16 H 3.479149 5.656435 3.796214 4.191692 4.848106 17 H 3.831972 4.978174 2.717040 3.249302 4.042001 18 H 2.980381 5.651665 4.198339 3.797590 5.350751 19 H 3.392465 4.988156 3.272578 2.727317 4.653489 20 H 3.394427 4.120384 2.562288 3.666634 2.965486 21 H 2.165597 4.107788 3.667782 2.561439 4.457601 22 H 1.100610 3.453206 3.863520 3.378539 3.896077 23 H 2.171973 3.462668 3.376287 3.867029 3.083121 11 12 13 14 15 11 C 0.000000 12 O 1.220494 0.000000 13 O 3.406801 4.438761 0.000000 14 H 3.348706 4.535433 2.931808 0.000000 15 H 2.251172 2.932358 4.536213 2.698184 0.000000 16 H 5.351203 6.293275 5.441294 3.666659 4.414996 17 H 4.635444 5.688863 4.725748 2.230794 3.325497 18 H 4.844035 5.434609 6.292213 4.429148 3.670761 19 H 4.046224 4.722791 5.709011 3.357324 2.236731 20 H 4.464986 5.607494 3.121111 2.488780 4.401156 21 H 2.954474 3.107019 5.599094 4.407285 2.493889 22 H 3.083662 3.318970 4.696249 4.817401 4.058964 23 H 3.907772 4.712730 3.313193 4.052687 4.819792 16 17 18 19 20 16 H 0.000000 17 H 1.800913 0.000000 18 H 2.259203 2.904333 0.000000 19 H 2.897129 2.288848 1.801004 0.000000 20 H 2.595328 2.497093 4.214310 4.178240 0.000000 21 H 4.221434 4.169125 2.599395 2.495127 4.888692 22 H 4.511127 4.929653 3.819768 4.311338 4.306499 23 H 3.828094 4.310407 4.497788 4.934561 2.506272 21 22 23 21 H 0.000000 22 H 2.506466 0.000000 23 H 4.306681 2.508818 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401453 0.757496 -0.520979 2 6 0 -1.306191 1.358644 0.292041 3 6 0 -1.300665 -1.355828 0.301464 4 6 0 -2.402607 -0.765469 -0.510062 5 6 0 -0.848004 0.705024 1.433571 6 6 0 -0.844475 -0.692426 1.438333 7 8 0 2.155270 -0.001882 0.218031 8 6 0 0.279060 0.704783 -1.027375 9 6 0 0.276383 -0.703640 -1.026917 10 6 0 1.468274 1.138481 -0.242943 11 6 0 1.466068 -1.140608 -0.243612 12 8 0 1.947297 -2.220957 0.057836 13 8 0 1.951160 2.217802 0.059809 14 1 0 -0.138513 1.349942 -1.804482 15 1 0 -0.144188 -1.348236 -1.803017 16 1 0 -3.377735 1.129303 -0.100619 17 1 0 -2.347071 1.132762 -1.577443 18 1 0 -3.374994 -1.129744 -0.074249 19 1 0 -2.359509 -1.155997 -1.561433 20 1 0 -1.159164 2.445748 0.183358 21 1 0 -1.148517 -2.442903 0.200108 22 1 0 -0.345596 -1.244055 2.249608 23 1 0 -0.352870 1.264739 2.241635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577596 0.8579516 0.6509253 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 468.6043480126 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) = -0.515023998123E-01 A.U. after 13 cycles Convg = 0.4778D-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 6 0.000046930 0.000004123 0.000053984 2 6 -0.000036900 -0.000052786 -0.000131961 3 6 0.000098050 -0.000111126 -0.000219614 4 6 -0.000060200 -0.000022485 0.000130143 5 6 -0.000027786 0.000112418 -0.000011745 6 6 -0.000074017 -0.000015117 0.000157045 7 8 0.000025299 -0.000035691 -0.000032700 8 6 -0.000067457 0.000196730 -0.000158486 9 6 0.000549048 0.000050453 0.000232987 10 6 -0.000062115 -0.000052919 0.000060473 11 6 -0.000487097 -0.000086281 -0.000067541 12 8 0.000031075 0.000128728 -0.000060197 13 8 -0.000007337 -0.000023033 0.000032428 14 1 0.000010408 -0.000052477 -0.000030431 15 1 0.000047351 -0.000134084 -0.000065047 16 1 0.000016967 -0.000005201 -0.000002789 17 1 -0.000021042 -0.000001688 -0.000012755 18 1 -0.000023207 0.000009053 -0.000004278 19 1 0.000019269 -0.000000099 0.000029051 20 1 0.000025856 0.000026160 0.000024360 21 1 -0.000001150 0.000041010 0.000065117 22 1 -0.000000520 0.000012117 0.000007356 23 1 -0.000001424 0.000012193 0.000004600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549048 RMS 0.000115040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000438896 RMS 0.000048488 Search for a saddle point. Step number 32 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 18 27 28 29 30 31 32 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 0 0 0 0 Eigenvalues --- -0.07521 0.00061 0.00560 0.00839 0.00967 Eigenvalues --- 0.01428 0.01462 0.01713 0.01770 0.02065 Eigenvalues --- 0.02511 0.02821 0.03229 0.03357 0.03587 Eigenvalues --- 0.03747 0.03872 0.03917 0.03975 0.04169 Eigenvalues --- 0.04424 0.04635 0.04946 0.05222 0.06008 Eigenvalues --- 0.06736 0.07102 0.07366 0.07421 0.08225 Eigenvalues --- 0.08497 0.08912 0.09771 0.10535 0.11729 Eigenvalues --- 0.12669 0.13264 0.16717 0.18689 0.22509 Eigenvalues --- 0.25501 0.29546 0.33041 0.33550 0.35501 Eigenvalues --- 0.39172 0.39590 0.39726 0.40120 0.40189 Eigenvalues --- 0.40390 0.40591 0.40884 0.43344 0.44510 Eigenvalues --- 0.45245 0.47785 0.51257 0.55339 0.65230 Eigenvalues --- 0.86671 0.94832 1.16655 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 -0.56794 -0.55148 0.18348 -0.17476 -0.16083 D71 D20 D79 D80 R9 1 0.12897 0.12661 0.12452 0.12159 0.12016 RFO step: Lambda0=1.929469633D-08 Lambda=-1.68288825D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115116 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81688 -0.00008 0.00000 -0.00007 -0.00007 2.81681 R2 2.87806 -0.00006 0.00000 -0.00004 -0.00004 2.87803 R3 2.12799 0.00000 0.00000 0.00001 0.00001 2.12800 R4 2.12113 0.00001 0.00000 -0.00001 -0.00001 2.12111 R5 2.63225 -0.00004 0.00000 0.00008 0.00008 2.63233 R6 4.08872 -0.00003 0.00000 -0.00134 -0.00134 4.08738 R7 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R8 2.81650 0.00004 0.00000 -0.00004 -0.00004 2.81646 R9 2.63255 -0.00009 0.00000 -0.00008 -0.00008 2.63247 R10 4.08680 -0.00005 0.00000 -0.00097 -0.00097 4.08583 R11 2.08312 0.00002 0.00000 -0.00002 -0.00002 2.08310 R12 2.12807 0.00001 0.00000 -0.00001 -0.00001 2.12807 R13 2.12100 0.00000 0.00000 0.00001 0.00001 2.12101 R14 2.64082 -0.00008 0.00000 -0.00038 -0.00038 2.64045 R15 2.07991 -0.00001 0.00000 -0.00001 -0.00001 2.07990 R16 2.07985 0.00000 0.00000 0.00002 0.00002 2.07987 R17 2.66236 0.00002 0.00000 0.00011 0.00011 2.66248 R18 2.66231 0.00006 0.00000 0.00027 0.00027 2.66258 R19 2.66154 -0.00009 0.00000 -0.00004 -0.00004 2.66150 R20 2.81414 -0.00002 0.00000 0.00011 0.00011 2.81425 R21 2.06534 -0.00001 0.00000 0.00001 0.00001 2.06534 R22 2.81554 -0.00044 0.00000 -0.00018 -0.00018 2.81536 R23 2.06553 -0.00012 0.00000 -0.00017 -0.00017 2.06536 R24 2.30653 0.00004 0.00000 0.00002 0.00002 2.30654 R25 2.30640 0.00013 0.00000 0.00014 0.00014 2.30654 A1 1.98223 -0.00001 0.00000 -0.00015 -0.00015 1.98207 A2 1.87576 0.00000 0.00000 -0.00002 -0.00002 1.87574 A3 1.92083 0.00001 0.00000 0.00022 0.00022 1.92105 A4 1.90375 0.00000 0.00000 0.00008 0.00008 1.90383 A5 1.91889 0.00000 0.00000 -0.00008 -0.00008 1.91880 A6 1.85768 0.00000 0.00000 -0.00004 -0.00005 1.85763 A7 2.09374 0.00003 0.00000 -0.00008 -0.00008 2.09367 A8 1.65476 -0.00001 0.00000 -0.00017 -0.00017 1.65459 A9 2.02854 -0.00002 0.00000 0.00016 0.00016 2.02870 A10 1.68800 -0.00003 0.00000 0.00014 0.00014 1.68814 A11 2.09401 0.00000 0.00000 -0.00006 -0.00006 2.09395 A12 1.71143 0.00001 0.00000 -0.00003 -0.00003 1.71140 A13 2.09190 0.00001 0.00000 0.00022 0.00022 2.09212 A14 1.65615 -0.00002 0.00000 -0.00003 -0.00003 1.65612 A15 2.02929 0.00000 0.00000 -0.00010 -0.00010 2.02919 A16 1.68994 -0.00002 0.00000 -0.00032 -0.00032 1.68962 A17 2.09376 0.00002 0.00000 0.00016 0.00016 2.09392 A18 1.71153 -0.00003 0.00000 -0.00036 -0.00036 1.71117 A19 1.98169 0.00000 0.00000 0.00011 0.00011 1.98180 A20 1.90381 -0.00001 0.00000 -0.00004 -0.00004 1.90377 A21 1.91898 0.00001 0.00000 -0.00003 -0.00003 1.91895 A22 1.87503 0.00000 0.00000 0.00008 0.00008 1.87511 A23 1.92179 -0.00001 0.00000 -0.00018 -0.00018 1.92161 A24 1.85784 0.00000 0.00000 0.00007 0.00007 1.85791 A25 2.06333 0.00001 0.00000 0.00007 0.00007 2.06340 A26 2.10717 0.00000 0.00000 -0.00006 -0.00006 2.10711 A27 2.10006 -0.00001 0.00000 -0.00003 -0.00003 2.10003 A28 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 A29 2.10749 -0.00001 0.00000 -0.00014 -0.00014 2.10735 A30 2.10001 0.00001 0.00000 0.00013 0.00013 2.10014 A31 1.88439 -0.00003 0.00000 0.00006 0.00006 1.88444 A32 1.87613 0.00002 0.00000 0.00049 0.00049 1.87662 A33 1.74758 0.00000 0.00000 -0.00023 -0.00023 1.74734 A34 1.54607 -0.00003 0.00000 -0.00040 -0.00040 1.54567 A35 1.86772 0.00000 0.00000 -0.00013 -0.00013 1.86759 A36 2.20162 0.00003 0.00000 0.00056 0.00056 2.20217 A37 2.10335 -0.00003 0.00000 -0.00037 -0.00037 2.10298 A38 1.87880 -0.00002 0.00000 -0.00035 -0.00035 1.87845 A39 1.74254 -0.00002 0.00000 0.00092 0.00092 1.74346 A40 1.54850 -0.00002 0.00000 -0.00110 -0.00110 1.54740 A41 1.86705 0.00010 0.00000 0.00030 0.00030 1.86735 A42 2.20214 -0.00004 0.00000 -0.00034 -0.00034 2.20180 A43 2.10317 -0.00003 0.00000 0.00039 0.00039 2.10356 A44 1.90289 -0.00009 0.00000 -0.00003 -0.00003 1.90286 A45 2.02827 0.00006 0.00000 0.00009 0.00009 2.02836 A46 2.35199 0.00003 0.00000 -0.00006 -0.00006 2.35193 A47 1.90270 0.00003 0.00000 -0.00021 -0.00021 1.90249 A48 2.02823 0.00007 0.00000 0.00039 0.00039 2.02862 A49 2.35222 -0.00009 0.00000 -0.00019 -0.00019 2.35204 D1 -0.55566 0.00003 0.00000 -0.00106 -0.00106 -0.55672 D2 1.20017 -0.00001 0.00000 -0.00102 -0.00102 1.19915 D3 2.97056 -0.00001 0.00000 -0.00111 -0.00111 2.96945 D4 1.55171 0.00003 0.00000 -0.00106 -0.00106 1.55065 D5 -2.97565 -0.00001 0.00000 -0.00102 -0.00102 -2.97667 D6 -1.20525 -0.00002 0.00000 -0.00112 -0.00112 -1.20637 D7 -2.71539 0.00003 0.00000 -0.00101 -0.00101 -2.71640 D8 -0.95956 -0.00001 0.00000 -0.00097 -0.00097 -0.96053 D9 0.81083 -0.00001 0.00000 -0.00106 -0.00106 0.80977 D10 -0.00921 0.00001 0.00000 0.00163 0.00163 -0.00758 D11 2.08111 0.00001 0.00000 0.00177 0.00177 2.08288 D12 -2.17094 0.00001 0.00000 0.00182 0.00182 -2.16912 D13 -2.10075 0.00002 0.00000 0.00169 0.00169 -2.09906 D14 -0.01044 0.00001 0.00000 0.00184 0.00184 -0.00860 D15 2.02070 0.00001 0.00000 0.00188 0.00188 2.02258 D16 2.15158 0.00002 0.00000 0.00174 0.00174 2.15332 D17 -2.04129 0.00001 0.00000 0.00189 0.00189 -2.03940 D18 -0.01015 0.00001 0.00000 0.00193 0.00193 -0.00822 D19 0.58666 -0.00002 0.00000 0.00005 0.00005 0.58672 D20 -2.72448 -0.00002 0.00000 -0.00007 -0.00007 -2.72454 D21 -1.15025 0.00000 0.00000 0.00019 0.00019 -1.15006 D22 1.82180 0.00000 0.00000 0.00007 0.00007 1.82186 D23 -2.95401 0.00002 0.00000 0.00016 0.00016 -2.95385 D24 0.01804 0.00002 0.00000 0.00004 0.00004 0.01807 D25 -1.10163 -0.00005 0.00000 -0.00165 -0.00165 -1.10328 D26 -3.04921 -0.00005 0.00000 -0.00157 -0.00157 -3.05078 D27 1.12624 -0.00002 0.00000 -0.00110 -0.00110 1.12514 D28 1.00968 -0.00003 0.00000 -0.00174 -0.00174 1.00794 D29 -0.93790 -0.00003 0.00000 -0.00166 -0.00166 -0.93956 D30 -3.04563 0.00000 0.00000 -0.00119 -0.00119 -3.04682 D31 3.13297 -0.00003 0.00000 -0.00178 -0.00178 3.13119 D32 1.18539 -0.00003 0.00000 -0.00170 -0.00170 1.18369 D33 -0.92235 0.00000 0.00000 -0.00123 -0.00123 -0.92358 D34 0.56984 -0.00005 0.00000 -0.00134 -0.00134 0.56850 D35 -1.53677 -0.00004 0.00000 -0.00141 -0.00141 -1.53818 D36 2.73004 -0.00004 0.00000 -0.00144 -0.00144 2.72860 D37 -1.18872 -0.00002 0.00000 -0.00099 -0.00099 -1.18971 D38 2.98786 -0.00001 0.00000 -0.00106 -0.00106 2.98679 D39 0.97148 -0.00001 0.00000 -0.00110 -0.00110 0.97039 D40 -2.96008 0.00002 0.00000 -0.00055 -0.00055 -2.96063 D41 1.21649 0.00003 0.00000 -0.00062 -0.00062 1.21587 D42 -0.79988 0.00003 0.00000 -0.00066 -0.00066 -0.80054 D43 -0.59000 0.00005 0.00000 0.00031 0.00031 -0.58969 D44 2.72129 0.00004 0.00000 0.00036 0.00036 2.72164 D45 1.14931 0.00003 0.00000 0.00013 0.00013 1.14944 D46 -1.82260 0.00002 0.00000 0.00018 0.00018 -1.82242 D47 2.95432 -0.00001 0.00000 -0.00045 -0.00045 2.95387 D48 -0.01759 -0.00002 0.00000 -0.00041 -0.00041 -0.01799 D49 1.11174 -0.00003 0.00000 -0.00155 -0.00155 1.11019 D50 3.05736 0.00006 0.00000 -0.00095 -0.00095 3.05641 D51 -1.11820 0.00002 0.00000 -0.00068 -0.00068 -1.11888 D52 -0.99827 -0.00003 0.00000 -0.00171 -0.00171 -0.99998 D53 0.94735 0.00006 0.00000 -0.00111 -0.00111 0.94623 D54 3.05497 0.00002 0.00000 -0.00085 -0.00085 3.05413 D55 -3.12179 -0.00004 0.00000 -0.00172 -0.00171 -3.12350 D56 -1.17617 0.00005 0.00000 -0.00112 -0.00112 -1.17729 D57 0.93146 0.00001 0.00000 -0.00085 -0.00085 0.93061 D58 -0.00106 0.00000 0.00000 0.00035 0.00035 -0.00071 D59 2.97160 0.00001 0.00000 0.00028 0.00028 2.97188 D60 -2.97382 0.00000 0.00000 0.00048 0.00048 -2.97334 D61 -0.00116 0.00001 0.00000 0.00040 0.00040 -0.00076 D62 0.00748 0.00002 0.00000 0.00141 0.00141 0.00889 D63 -3.12597 0.00001 0.00000 0.00120 0.00120 -3.12477 D64 -0.00851 -0.00001 0.00000 -0.00093 -0.00093 -0.00943 D65 3.12524 -0.00001 0.00000 -0.00092 -0.00092 3.12432 D66 -0.00650 0.00002 0.00000 0.00191 0.00191 -0.00459 D67 -1.86590 0.00001 0.00000 0.00089 0.00089 -1.86501 D68 1.76935 -0.00003 0.00000 0.00001 0.00001 1.76936 D69 1.85775 0.00002 0.00000 0.00180 0.00180 1.85955 D70 -0.00165 0.00001 0.00000 0.00078 0.00078 -0.00087 D71 -2.64958 -0.00003 0.00000 -0.00010 -0.00010 -2.64968 D72 -1.77672 0.00003 0.00000 0.00178 0.00178 -1.77493 D73 2.64707 0.00002 0.00000 0.00076 0.00076 2.64783 D74 -0.00086 -0.00003 0.00000 -0.00012 -0.00012 -0.00098 D75 1.95060 0.00000 0.00000 -0.00098 -0.00098 1.94962 D76 -1.20129 0.00001 0.00000 -0.00071 -0.00071 -1.20200 D77 -0.00352 -0.00002 0.00000 -0.00138 -0.00138 -0.00490 D78 3.12778 -0.00001 0.00000 -0.00111 -0.00111 3.12667 D79 -2.68559 -0.00004 0.00000 -0.00167 -0.00167 -2.68726 D80 0.44571 -0.00003 0.00000 -0.00140 -0.00140 0.44431 D81 -1.94850 -0.00001 0.00000 -0.00002 -0.00002 -1.94852 D82 1.20301 -0.00001 0.00000 -0.00003 -0.00003 1.20298 D83 0.00631 -0.00001 0.00000 0.00006 0.00006 0.00637 D84 -3.12537 -0.00001 0.00000 0.00005 0.00005 -3.12532 D85 2.68790 0.00003 0.00000 0.00063 0.00063 2.68853 D86 -0.44378 0.00003 0.00000 0.00062 0.00062 -0.44316 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005223 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-8.318023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352906 1.025075 -0.166871 2 6 0 -3.191675 0.335835 0.464280 3 6 0 -2.520100 2.619264 -0.840626 4 6 0 -3.975238 2.303215 -0.903898 5 6 0 -1.932888 0.410328 -0.127551 6 6 0 -1.586878 1.585861 -0.798927 7 8 0 -0.550250 2.219514 2.281448 8 6 0 -2.861223 1.866953 1.955864 9 6 0 -2.517592 3.052511 1.277650 10 6 0 -1.616019 1.350854 2.589062 11 6 0 -1.059514 3.270098 1.492689 12 8 0 -0.259241 4.127143 1.153822 13 8 0 -1.342774 0.388855 3.288839 14 1 0 -3.839577 1.626543 2.379571 15 1 0 -3.181692 3.897630 1.079490 16 1 0 -4.818894 0.303948 -0.895507 17 1 0 -5.136206 1.246133 0.606084 18 1 0 -4.250406 2.196446 -1.990655 19 1 0 -4.574777 3.165261 -0.507426 20 1 0 -3.430909 -0.495913 1.147049 21 1 0 -2.221409 3.616769 -1.202421 22 1 0 -0.552967 1.747370 -1.139962 23 1 0 -1.174298 -0.363580 0.064827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490591 0.000000 3 C 2.520826 2.714376 0.000000 4 C 1.522985 2.521203 1.490408 0.000000 5 C 2.497188 1.392967 2.394305 2.890836 0.000000 6 C 2.892212 2.394500 1.393042 2.495973 1.397264 7 O 4.677729 3.718531 3.713147 4.678032 3.314834 8 C 2.727615 2.162948 2.915938 3.099935 2.706323 9 C 3.092817 2.914839 2.162129 2.728613 3.049197 10 C 3.897673 2.833311 3.766827 4.321305 2.892227 11 C 4.317488 3.770098 2.828649 3.896144 3.400919 12 O 5.303315 4.842381 3.370906 4.622722 4.272906 13 O 4.626836 3.376297 4.838730 5.307889 3.467047 14 H 2.666390 2.398758 3.618865 3.355213 3.376433 15 H 3.343162 3.614549 2.399743 2.665652 3.895861 16 H 1.126090 2.120820 3.263151 2.169999 2.988328 17 H 1.122446 2.151732 3.289752 2.178374 3.390875 18 H 2.169978 3.257221 2.120213 1.126125 3.468756 19 H 2.178440 3.295881 2.151937 1.122391 3.835824 20 H 2.211306 1.102366 3.805884 3.512520 2.165627 21 H 3.511769 3.805763 1.102329 2.211437 3.394092 22 H 3.988503 3.395409 2.172421 3.475144 2.171829 23 H 3.476435 2.172223 3.395348 3.986915 1.100637 6 7 8 9 10 6 C 0.000000 7 O 3.311318 0.000000 8 C 3.048253 2.360276 0.000000 9 C 2.707298 2.360493 1.408405 0.000000 10 C 3.396254 1.408922 1.489238 2.329865 0.000000 11 C 2.892450 1.408978 2.330130 1.489824 2.279305 12 O 3.469000 2.235011 3.538649 2.504059 3.407130 13 O 4.266408 2.234781 2.503454 3.538382 1.220571 14 H 3.896043 3.343788 1.092932 2.235008 2.250356 15 H 3.378781 3.344437 2.234811 1.092942 3.349060 16 H 3.478298 5.655419 3.795495 4.192041 4.847333 17 H 3.832388 4.978485 2.717144 3.251330 4.041644 18 H 2.981177 5.651775 4.196834 3.797014 5.350591 19 H 3.392200 4.986890 3.269506 2.726027 4.651296 20 H 3.394268 4.118082 2.561613 3.666405 2.963743 21 H 2.165647 4.108824 3.666876 2.560637 4.458274 22 H 1.100619 3.453835 3.863481 3.377572 3.897810 23 H 2.171776 3.460523 3.375947 3.865884 3.083206 11 12 13 14 15 11 C 0.000000 12 O 1.220570 0.000000 13 O 3.407045 4.439272 0.000000 14 H 3.349117 4.535886 2.931325 0.000000 15 H 2.251259 2.932392 4.535895 2.698307 0.000000 16 H 5.351118 6.293409 5.440531 3.665304 4.415381 17 H 4.637017 5.690784 4.724641 2.229622 3.327864 18 H 4.844400 5.435506 6.292438 4.426335 3.669056 19 H 4.045803 4.723221 5.706654 3.353047 2.235029 20 H 4.463835 5.606440 3.119356 2.488160 4.401124 21 H 2.955299 3.108450 5.600254 4.405693 2.491615 22 H 3.083203 3.318288 4.699323 4.817003 4.057065 23 H 3.905839 4.710608 3.314935 4.052448 4.818410 16 17 18 19 20 16 H 0.000000 17 H 1.800881 0.000000 18 H 2.259220 2.903582 0.000000 19 H 2.897811 2.288702 1.801052 0.000000 20 H 2.595827 2.497080 4.214921 4.177310 0.000000 21 H 4.220889 4.169730 2.599127 2.495039 4.888461 22 H 4.510140 4.930111 3.820524 4.311087 4.306424 23 H 3.827651 4.310551 4.499020 4.933908 2.506193 21 22 23 21 H 0.000000 22 H 2.506442 0.000000 23 H 4.306453 2.508721 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401204 0.758894 -0.519668 2 6 0 -1.305314 1.358244 0.293762 3 6 0 -1.301367 -1.356123 0.299856 4 6 0 -2.402441 -0.764069 -0.511576 5 6 0 -0.847399 0.702846 1.434430 6 6 0 -0.844895 -0.694413 1.437547 7 8 0 2.154893 -0.001457 0.218568 8 6 0 0.278336 0.704853 -1.026647 9 6 0 0.276444 -0.703551 -1.026592 10 6 0 1.468026 1.138827 -0.242979 11 6 0 1.466205 -1.140477 -0.243558 12 8 0 1.947659 -2.220986 0.057265 13 8 0 1.951152 2.218284 0.058940 14 1 0 -0.140034 1.350496 -1.802927 15 1 0 -0.144535 -1.347806 -1.802628 16 1 0 -3.377128 1.130069 -0.097908 17 1 0 -2.347634 1.136030 -1.575501 18 1 0 -3.375334 -1.129058 -0.077503 19 1 0 -2.358161 -1.152617 -1.563636 20 1 0 -1.157318 2.445341 0.186391 21 1 0 -1.149700 -2.443103 0.196900 22 1 0 -0.346531 -1.247490 2.248164 23 1 0 -0.351600 1.261220 2.243010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577400 0.8580668 0.6509413 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 468.6156371884 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) = -0.515034983244E-01 A.U. after 11 cycles Convg = 0.6250D-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 6 0.000021717 -0.000011735 0.000007530 2 6 -0.000045156 -0.000020736 -0.000039286 3 6 0.000047709 0.000001852 -0.000149776 4 6 -0.000089896 -0.000021295 0.000073421 5 6 0.000004048 -0.000029143 0.000007485 6 6 0.000045103 0.000010122 0.000064020 7 8 -0.000002146 0.000084370 -0.000046374 8 6 0.000016246 0.000034021 -0.000030120 9 6 0.000434841 0.000068634 0.000086870 10 6 -0.000027951 -0.000021619 -0.000018495 11 6 -0.000380900 -0.000093458 -0.000025711 12 8 -0.000061155 -0.000060626 0.000026629 13 8 0.000001699 0.000011125 0.000008890 14 1 -0.000000691 0.000026998 0.000003835 15 1 0.000032337 -0.000023932 -0.000003770 16 1 0.000014931 -0.000000513 -0.000008550 17 1 -0.000018228 -0.000012168 -0.000004450 18 1 -0.000023612 0.000013148 -0.000004229 19 1 0.000002003 0.000001255 0.000015959 20 1 0.000014232 0.000007419 0.000013499 21 1 0.000013042 0.000038536 0.000020780 22 1 0.000004167 0.000003850 0.000003296 23 1 -0.000002339 -0.000006103 -0.000001452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434841 RMS 0.000079365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000421179 RMS 0.000039095 Search for a saddle point. Step number 33 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 18 27 28 29 30 31 32 33 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 0 0 0 0 0 Eigenvalues --- -0.07539 -0.00072 0.00472 0.00793 0.00984 Eigenvalues --- 0.01413 0.01498 0.01656 0.01775 0.02072 Eigenvalues --- 0.02518 0.02800 0.03219 0.03343 0.03629 Eigenvalues --- 0.03766 0.03883 0.03907 0.03942 0.04119 Eigenvalues --- 0.04359 0.04633 0.04946 0.05206 0.05992 Eigenvalues --- 0.06734 0.07137 0.07375 0.07443 0.08221 Eigenvalues --- 0.08483 0.08897 0.09770 0.10521 0.11734 Eigenvalues --- 0.12700 0.13257 0.16729 0.18693 0.22562 Eigenvalues --- 0.25526 0.29551 0.33059 0.33565 0.35510 Eigenvalues --- 0.39174 0.39588 0.39727 0.40118 0.40183 Eigenvalues --- 0.40390 0.40590 0.40895 0.43373 0.44520 Eigenvalues --- 0.45252 0.47758 0.51260 0.55393 0.65199 Eigenvalues --- 0.86354 0.94832 1.16000 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 -0.56802 -0.55309 0.18307 -0.17573 -0.16074 D71 D20 D79 R9 R5 1 0.12651 0.12570 0.12166 0.11962 0.11930 RFO step: Lambda0=3.115408473D-09 Lambda=-7.22872940D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07573229 RMS(Int)= 0.00247944 Iteration 2 RMS(Cart)= 0.00346093 RMS(Int)= 0.00066139 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00066138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81681 -0.00002 0.00000 -0.00002 -0.00014 2.81667 R2 2.87803 -0.00001 0.00000 0.00031 0.00030 2.87832 R3 2.12800 0.00000 0.00000 0.00055 0.00055 2.12855 R4 2.12111 0.00001 0.00000 -0.00135 -0.00135 2.11977 R5 2.63233 0.00002 0.00000 0.00520 0.00550 2.63782 R6 4.08738 0.00002 0.00000 0.01829 0.01816 4.10554 R7 2.08317 0.00000 0.00000 -0.00041 -0.00041 2.08276 R8 2.81646 0.00010 0.00000 0.00206 0.00218 2.81864 R9 2.63247 0.00004 0.00000 0.00686 0.00714 2.63960 R10 4.08583 0.00000 0.00000 -0.03054 -0.03077 4.05506 R11 2.08310 0.00003 0.00000 0.00195 0.00195 2.08505 R12 2.12807 0.00001 0.00000 -0.00119 -0.00119 2.12688 R13 2.12101 0.00001 0.00000 0.00083 0.00083 2.12184 R14 2.64045 0.00003 0.00000 0.00776 0.00837 2.64882 R15 2.07990 0.00000 0.00000 -0.00062 -0.00062 2.07928 R16 2.07987 0.00000 0.00000 -0.00025 -0.00025 2.07962 R17 2.66248 -0.00002 0.00000 0.00648 0.00674 2.66921 R18 2.66258 -0.00007 0.00000 -0.01499 -0.01468 2.64791 R19 2.66150 -0.00003 0.00000 -0.00017 -0.00114 2.66036 R20 2.81425 -0.00005 0.00000 -0.00417 -0.00431 2.80995 R21 2.06534 0.00000 0.00000 0.00054 0.00054 2.06588 R22 2.81536 -0.00042 0.00000 -0.00568 -0.00574 2.80962 R23 2.06536 -0.00004 0.00000 0.00113 0.00113 2.06649 R24 2.30654 0.00000 0.00000 -0.00075 -0.00075 2.30579 R25 2.30654 -0.00009 0.00000 -0.00363 -0.00363 2.30291 A1 1.98207 0.00001 0.00000 -0.00298 -0.00559 1.97648 A2 1.87574 0.00000 0.00000 -0.00472 -0.00402 1.87172 A3 1.92105 -0.00001 0.00000 0.00377 0.00465 1.92570 A4 1.90383 0.00000 0.00000 -0.00014 0.00078 1.90462 A5 1.91880 0.00000 0.00000 0.00164 0.00224 1.92104 A6 1.85763 0.00000 0.00000 0.00261 0.00223 1.85986 A7 2.09367 0.00002 0.00000 -0.01284 -0.01354 2.08013 A8 1.65459 -0.00001 0.00000 -0.00039 -0.00095 1.65364 A9 2.02870 -0.00001 0.00000 0.01355 0.01404 2.04275 A10 1.68814 -0.00001 0.00000 0.01656 0.01634 1.70448 A11 2.09395 -0.00001 0.00000 -0.00585 -0.00565 2.08830 A12 1.71140 0.00001 0.00000 -0.00331 -0.00264 1.70876 A13 2.09212 0.00000 0.00000 0.01350 0.01300 2.10511 A14 1.65612 -0.00002 0.00000 0.00449 0.00382 1.65994 A15 2.02919 0.00001 0.00000 -0.00996 -0.00957 2.01962 A16 1.68962 -0.00001 0.00000 -0.00744 -0.00780 1.68182 A17 2.09392 0.00000 0.00000 -0.00349 -0.00325 2.09067 A18 1.71117 -0.00001 0.00000 0.00329 0.00404 1.71521 A19 1.98180 -0.00001 0.00000 0.00231 0.00009 1.98189 A20 1.90377 0.00000 0.00000 0.00199 0.00285 1.90662 A21 1.91895 0.00000 0.00000 -0.00252 -0.00210 1.91685 A22 1.87511 0.00001 0.00000 0.00520 0.00587 1.88098 A23 1.92161 0.00001 0.00000 -0.00662 -0.00596 1.91564 A24 1.85791 0.00000 0.00000 -0.00021 -0.00053 1.85738 A25 2.06340 0.00000 0.00000 -0.00618 -0.00683 2.05656 A26 2.10711 0.00000 0.00000 -0.00060 -0.00028 2.10683 A27 2.10003 0.00000 0.00000 0.00777 0.00806 2.10809 A28 2.06303 -0.00001 0.00000 -0.00042 -0.00112 2.06192 A29 2.10735 0.00000 0.00000 -0.00200 -0.00168 2.10567 A30 2.10014 0.00001 0.00000 0.00423 0.00452 2.10466 A31 1.88444 -0.00003 0.00000 -0.00411 -0.00416 1.88029 A32 1.87662 0.00001 0.00000 0.01982 0.01718 1.89380 A33 1.74734 0.00000 0.00000 -0.05466 -0.05316 1.69418 A34 1.54567 0.00000 0.00000 0.03606 0.03717 1.58284 A35 1.86759 -0.00001 0.00000 0.00113 0.00127 1.86886 A36 2.20217 0.00000 0.00000 -0.01300 -0.01342 2.18875 A37 2.10298 0.00001 0.00000 0.00803 0.00840 2.11137 A38 1.87845 0.00000 0.00000 -0.01891 -0.02136 1.85709 A39 1.74346 0.00000 0.00000 0.03896 0.04026 1.78373 A40 1.54740 0.00000 0.00000 0.00750 0.00880 1.55620 A41 1.86735 0.00003 0.00000 -0.00494 -0.00472 1.86263 A42 2.20180 -0.00001 0.00000 0.01531 0.01537 2.21718 A43 2.10356 -0.00002 0.00000 -0.02383 -0.02423 2.07933 A44 1.90286 -0.00007 0.00000 -0.00131 -0.00181 1.90105 A45 2.02836 0.00003 0.00000 -0.00123 -0.00098 2.02738 A46 2.35193 0.00004 0.00000 0.00253 0.00277 2.35470 A47 1.90249 0.00009 0.00000 0.00904 0.00866 1.91115 A48 2.02862 -0.00004 0.00000 -0.01054 -0.01035 2.01828 A49 2.35204 -0.00005 0.00000 0.00148 0.00166 2.35369 D1 -0.55672 0.00000 0.00000 -0.10612 -0.10611 -0.66283 D2 1.19915 -0.00001 0.00000 -0.08946 -0.09027 1.10887 D3 2.96945 -0.00001 0.00000 -0.09090 -0.09116 2.87829 D4 1.55065 0.00000 0.00000 -0.11144 -0.11135 1.43930 D5 -2.97667 -0.00001 0.00000 -0.09478 -0.09552 -3.07219 D6 -1.20637 -0.00001 0.00000 -0.09622 -0.09640 -1.30277 D7 -2.71640 0.00000 0.00000 -0.10899 -0.10852 -2.82492 D8 -0.96053 -0.00001 0.00000 -0.09233 -0.09269 -1.05322 D9 0.80977 -0.00001 0.00000 -0.09377 -0.09357 0.71620 D10 -0.00758 0.00001 0.00000 0.12509 0.12496 0.11739 D11 2.08288 0.00001 0.00000 0.13457 0.13450 2.21738 D12 -2.16912 0.00001 0.00000 0.13403 0.13431 -2.03481 D13 -2.09906 0.00001 0.00000 0.13312 0.13311 -1.96595 D14 -0.00860 0.00001 0.00000 0.14260 0.14264 0.13405 D15 2.02258 0.00000 0.00000 0.14206 0.14245 2.16503 D16 2.15332 0.00001 0.00000 0.12912 0.12870 2.28202 D17 -2.03940 0.00001 0.00000 0.13860 0.13823 -1.90117 D18 -0.00822 0.00001 0.00000 0.13806 0.13804 0.12982 D19 0.58672 0.00000 0.00000 0.03468 0.03437 0.62109 D20 -2.72454 0.00000 0.00000 0.04205 0.04152 -2.68302 D21 -1.15006 0.00001 0.00000 0.02791 0.02878 -1.12128 D22 1.82186 0.00001 0.00000 0.03528 0.03593 1.85779 D23 -2.95385 0.00001 0.00000 0.02306 0.02329 -2.93056 D24 0.01807 0.00001 0.00000 0.03043 0.03044 0.04851 D25 -1.10328 -0.00002 0.00000 -0.08617 -0.08598 -1.18926 D26 -3.05078 -0.00001 0.00000 -0.07126 -0.07066 -3.12144 D27 1.12514 -0.00002 0.00000 -0.08219 -0.08116 1.04398 D28 1.00794 0.00000 0.00000 -0.09655 -0.09720 0.91074 D29 -0.93956 0.00001 0.00000 -0.08165 -0.08188 -1.02144 D30 -3.04682 0.00000 0.00000 -0.09257 -0.09239 -3.13921 D31 3.13119 -0.00001 0.00000 -0.09940 -0.09972 3.03147 D32 1.18369 0.00000 0.00000 -0.08450 -0.08440 1.09929 D33 -0.92358 -0.00001 0.00000 -0.09542 -0.09490 -1.01848 D34 0.56850 -0.00003 0.00000 -0.09077 -0.09074 0.47776 D35 -1.53818 -0.00003 0.00000 -0.09831 -0.09849 -1.63667 D36 2.72860 -0.00003 0.00000 -0.09748 -0.09797 2.63063 D37 -1.18971 -0.00001 0.00000 -0.08740 -0.08649 -1.27620 D38 2.98679 0.00000 0.00000 -0.09495 -0.09424 2.89256 D39 0.97039 -0.00001 0.00000 -0.09412 -0.09372 0.87666 D40 -2.96063 0.00001 0.00000 -0.09160 -0.09120 -3.05184 D41 1.21587 0.00001 0.00000 -0.09914 -0.09895 1.11692 D42 -0.80054 0.00001 0.00000 -0.09831 -0.09844 -0.89897 D43 -0.58969 0.00003 0.00000 0.02042 0.02066 -0.56902 D44 2.72164 0.00003 0.00000 0.00790 0.00838 2.73003 D45 1.14944 0.00001 0.00000 0.02416 0.02322 1.17266 D46 -1.82242 0.00000 0.00000 0.01164 0.01094 -1.81148 D47 2.95387 -0.00001 0.00000 0.02252 0.02234 2.97621 D48 -0.01799 -0.00001 0.00000 0.01000 0.01006 -0.00793 D49 1.11019 -0.00002 0.00000 -0.08645 -0.08672 1.02347 D50 3.05641 0.00001 0.00000 -0.08178 -0.08260 2.97381 D51 -1.11888 -0.00001 0.00000 -0.10164 -0.10182 -1.22070 D52 -0.99998 -0.00001 0.00000 -0.09982 -0.09937 -1.09935 D53 0.94623 0.00001 0.00000 -0.09515 -0.09525 0.85098 D54 3.05413 0.00000 0.00000 -0.11501 -0.11446 2.93966 D55 -3.12350 -0.00001 0.00000 -0.09517 -0.09505 3.06464 D56 -1.17729 0.00001 0.00000 -0.09051 -0.09093 -1.26821 D57 0.93061 0.00000 0.00000 -0.11036 -0.11014 0.82046 D58 -0.00071 0.00000 0.00000 0.00747 0.00747 0.00676 D59 2.97188 0.00000 0.00000 0.01931 0.01912 2.99099 D60 -2.97334 0.00000 0.00000 0.00097 0.00115 -2.97219 D61 -0.00076 0.00000 0.00000 0.01281 0.01280 0.01204 D62 0.00889 0.00000 0.00000 0.02811 0.02755 0.03644 D63 -3.12477 0.00001 0.00000 0.02969 0.02900 -3.09577 D64 -0.00943 0.00000 0.00000 -0.01334 -0.01278 -0.02221 D65 3.12432 0.00000 0.00000 -0.01608 -0.01513 3.10919 D66 -0.00459 0.00001 0.00000 0.11068 0.11064 0.10605 D67 -1.86501 0.00000 0.00000 0.07665 0.07617 -1.78884 D68 1.76936 0.00000 0.00000 0.11256 0.11196 1.88132 D69 1.85955 0.00001 0.00000 0.05773 0.05822 1.91777 D70 -0.00087 0.00000 0.00000 0.02370 0.02375 0.02288 D71 -2.64968 0.00000 0.00000 0.05961 0.05955 -2.59013 D72 -1.77493 0.00000 0.00000 0.05296 0.05388 -1.72106 D73 2.64783 -0.00001 0.00000 0.01893 0.01941 2.66724 D74 -0.00098 -0.00001 0.00000 0.05483 0.05520 0.05422 D75 1.94962 0.00001 0.00000 -0.03273 -0.03428 1.91534 D76 -1.20200 0.00000 0.00000 -0.03476 -0.03615 -1.23815 D77 -0.00490 0.00000 0.00000 -0.03277 -0.03247 -0.03737 D78 3.12667 -0.00001 0.00000 -0.03479 -0.03435 3.09232 D79 -2.68726 0.00001 0.00000 -0.02134 -0.02108 -2.70834 D80 0.44431 0.00000 0.00000 -0.02336 -0.02296 0.42135 D81 -1.94852 -0.00001 0.00000 -0.00066 0.00112 -1.94739 D82 1.20298 -0.00001 0.00000 0.00286 0.00418 1.20715 D83 0.00637 0.00000 0.00000 -0.00725 -0.00758 -0.00121 D84 -3.12532 0.00000 0.00000 -0.00373 -0.00453 -3.12985 D85 2.68853 0.00000 0.00000 -0.02785 -0.02715 2.66138 D86 -0.44316 0.00001 0.00000 -0.02433 -0.02410 -0.46726 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.292976 0.001800 NO RMS Displacement 0.075726 0.001200 NO Predicted change in Energy=-2.380719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.333014 0.963391 -0.184776 2 6 0 -3.154545 0.334278 0.476337 3 6 0 -2.555082 2.625916 -0.844643 4 6 0 -4.009492 2.295133 -0.849427 5 6 0 -1.901922 0.428494 -0.132374 6 6 0 -1.594997 1.611693 -0.818364 7 8 0 -0.569954 2.153840 2.288428 8 6 0 -2.891209 1.928177 1.928971 9 6 0 -2.470981 3.087233 1.249339 10 6 0 -1.695249 1.361884 2.607232 11 6 0 -1.008440 3.214453 1.484548 12 8 0 -0.150751 4.013906 1.152360 13 8 0 -1.493628 0.414794 3.349656 14 1 0 -3.896255 1.753818 2.322168 15 1 0 -3.059890 3.988584 1.058067 16 1 0 -4.702548 0.241101 -0.966108 17 1 0 -5.169386 1.093707 0.551285 18 1 0 -4.352037 2.267667 -1.921179 19 1 0 -4.587835 3.119281 -0.352389 20 1 0 -3.355990 -0.485179 1.185306 21 1 0 -2.289382 3.622145 -1.237507 22 1 0 -0.576345 1.793702 -1.192917 23 1 0 -1.128502 -0.331903 0.052821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490518 0.000000 3 C 2.521995 2.712185 0.000000 4 C 1.523144 2.516652 1.491559 0.000000 5 C 2.489794 1.395876 2.400543 2.905230 0.000000 6 C 2.884176 2.395877 1.396819 2.509550 1.401694 7 O 4.657739 3.643431 3.738947 4.657952 3.257490 8 C 2.734510 2.172558 2.879715 3.017401 2.734389 9 C 3.167738 2.939992 2.145844 2.720158 3.049894 10 C 3.861595 2.779611 3.775253 4.263235 2.901616 11 C 4.348185 3.730638 2.857203 3.911381 3.342800 12 O 5.346485 4.797859 3.419846 4.674528 4.191935 13 O 4.566758 3.319803 4.858795 5.243810 3.505913 14 H 2.664639 2.443833 3.547956 3.219451 3.429085 15 H 3.509601 3.701530 2.394160 2.721774 3.928394 16 H 1.126382 2.117933 3.211495 2.170942 2.928094 17 H 1.121734 2.154516 3.336295 2.179627 3.403854 18 H 2.171772 3.304551 2.125163 1.125497 3.547597 19 H 2.177359 3.239962 2.148909 1.122830 3.808264 20 H 2.220373 1.102147 3.800140 3.506757 2.164578 21 H 3.514776 3.807340 1.103363 2.206886 3.401595 22 H 3.977227 3.400506 2.174690 3.486534 2.178462 23 H 3.464555 2.174400 3.404301 4.001934 1.100309 6 7 8 9 10 6 C 0.000000 7 O 3.316141 0.000000 8 C 3.054207 2.359737 0.000000 9 C 2.686999 2.358989 1.407801 0.000000 10 C 3.436156 1.412487 1.486959 2.328619 0.000000 11 C 2.866407 1.401211 2.323109 1.486786 2.272474 12 O 3.426402 2.219511 3.530369 2.500319 3.396373 13 O 4.337653 2.236887 2.502380 3.536733 1.220173 14 H 3.896015 3.350438 1.093216 2.227188 2.253731 15 H 3.364003 3.328642 2.243258 1.093542 3.340915 16 H 3.399591 5.597223 3.809023 4.241292 4.802995 17 H 3.862707 5.029545 2.790063 3.426779 4.045797 18 H 3.041015 5.660203 4.131940 3.776538 5.327802 19 H 3.383347 4.904015 3.082511 2.654738 4.496094 20 H 3.393032 3.992906 2.567751 3.680960 2.862093 21 H 2.167895 4.188624 3.641196 2.550198 4.499311 22 H 1.100486 3.499929 3.888813 3.350743 3.984915 23 H 2.180401 3.389518 3.425645 3.863211 3.116911 11 12 13 14 15 11 C 0.000000 12 O 1.218649 0.000000 13 O 3.398842 4.425499 0.000000 14 H 3.342833 4.528272 2.936210 0.000000 15 H 2.233744 2.910777 4.525101 2.700304 0.000000 16 H 5.337880 6.280192 5.380813 3.708258 4.565001 17 H 4.762564 5.837427 4.669368 2.278736 3.617612 18 H 4.865698 5.490610 6.275774 4.298578 3.675201 19 H 4.024359 4.769942 5.531140 3.081563 2.253817 20 H 4.391789 5.524166 2.993785 2.568550 4.485356 21 H 3.035886 3.230896 5.653529 4.329431 2.449004 22 H 3.061708 3.257417 4.835056 4.835206 4.006549 23 H 3.826342 4.588142 3.399999 4.142539 4.838118 16 17 18 19 20 16 H 0.000000 17 H 1.802042 0.000000 18 H 2.267594 2.856452 0.000000 19 H 2.945119 2.292985 1.800541 0.000000 20 H 2.639940 2.486618 4.268550 4.107808 0.000000 21 H 4.162749 4.229326 2.560579 2.513800 4.886490 22 H 4.414472 4.962687 3.874385 4.307633 4.309951 23 H 3.760366 4.313883 4.587550 4.903250 2.503542 21 22 23 21 H 0.000000 22 H 2.505931 0.000000 23 H 4.318227 2.524864 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410373 0.808488 -0.424135 2 6 0 -1.269568 1.326809 0.383052 3 6 0 -1.323655 -1.378927 0.204131 4 6 0 -2.386399 -0.704701 -0.596333 5 6 0 -0.823401 0.590723 1.481953 6 6 0 -0.855867 -0.807561 1.389802 7 8 0 2.135680 0.039408 0.236509 8 6 0 0.253712 0.690651 -1.029366 9 6 0 0.298119 -0.716438 -1.035064 10 6 0 1.431237 1.161569 -0.253015 11 6 0 1.486976 -1.110139 -0.233720 12 8 0 2.000961 -2.170308 0.077673 13 8 0 1.898192 2.253699 0.026321 14 1 0 -0.191174 1.313470 -1.809939 15 1 0 -0.055214 -1.383358 -1.826396 16 1 0 -3.357801 1.104373 0.108376 17 1 0 -2.437555 1.309652 -1.427320 18 1 0 -3.378484 -1.130037 -0.277587 19 1 0 -2.264706 -0.962540 -1.682361 20 1 0 -1.075223 2.410733 0.337599 21 1 0 -1.216274 -2.464598 0.039209 22 1 0 -0.387049 -1.430967 2.166104 23 1 0 -0.319864 1.088030 2.324459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592330 0.8611564 0.6545175 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 468.9930033307 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) = -0.508368703444E-01 A.U. after 15 cycles Convg = 0.7447D-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 6 0.000509547 0.000169102 0.000421827 2 6 0.001253618 0.001722273 0.000196230 3 6 0.002084906 -0.000301016 0.001354268 4 6 0.000516587 -0.000425742 0.000167905 5 6 0.000003823 0.006425169 -0.002023936 6 6 -0.003938874 -0.004772937 0.001718743 7 8 -0.001288099 -0.006135206 0.004851277 8 6 -0.002210881 -0.002739930 0.001572256 9 6 -0.001408794 0.001778327 -0.003733684 10 6 0.001174488 -0.000182222 0.000283382 11 6 0.001236744 0.001565185 -0.001617980 12 8 0.003731296 0.005642453 -0.002927457 13 8 0.000206884 -0.000743581 0.000102403 14 1 0.000416623 -0.001365738 -0.000691252 15 1 -0.001745866 -0.001016991 -0.000234270 16 1 -0.000229123 0.000067795 0.000088487 17 1 0.000123338 0.000263223 0.000171797 18 1 0.000102049 -0.000370563 -0.000012074 19 1 -0.000110606 0.000099547 -0.000152147 20 1 -0.000878091 0.000190188 -0.000155014 21 1 0.000299009 -0.000480219 0.000216198 22 1 -0.000180364 -0.000209408 0.000379459 23 1 0.000331788 0.000820291 0.000023583 ------------------------------------------------------------------- Cartesian Forces: Max 0.006425169 RMS 0.001968825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007125625 RMS 0.001207579 Search for a saddle point. Step number 34 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 15 17 29 33 34 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 0 0 0 0 0 0 Eigenvalues --- -0.07508 -0.00006 0.00265 0.00831 0.00966 Eigenvalues --- 0.01367 0.01467 0.01647 0.01812 0.02198 Eigenvalues --- 0.02526 0.02792 0.03173 0.03362 0.03690 Eigenvalues --- 0.03790 0.03893 0.03912 0.03957 0.04142 Eigenvalues --- 0.04388 0.04653 0.04949 0.05187 0.06005 Eigenvalues --- 0.06733 0.07120 0.07397 0.07513 0.08223 Eigenvalues --- 0.08484 0.08931 0.09794 0.10501 0.11740 Eigenvalues --- 0.12724 0.13263 0.16846 0.18689 0.22617 Eigenvalues --- 0.25628 0.29542 0.33168 0.33600 0.35520 Eigenvalues --- 0.39185 0.39592 0.39728 0.40118 0.40178 Eigenvalues --- 0.40390 0.40589 0.40898 0.43367 0.44531 Eigenvalues --- 0.45241 0.47809 0.51329 0.55392 0.65177 Eigenvalues --- 0.85989 0.94831 1.15224 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 0.57302 0.55604 -0.18291 0.17444 0.17384 D79 D20 D80 R5 D71 1 -0.13291 -0.12724 -0.12392 -0.12205 -0.11894 RFO step: Lambda0=9.046627719D-05 Lambda=-1.28195456D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03975156 RMS(Int)= 0.00070072 Iteration 2 RMS(Cart)= 0.00094994 RMS(Int)= 0.00022792 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00022792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81667 -0.00111 0.00000 -0.00138 -0.00144 2.81523 R2 2.87832 -0.00111 0.00000 -0.00138 -0.00141 2.87692 R3 2.12855 -0.00003 0.00000 0.00051 0.00051 2.12906 R4 2.11977 0.00005 0.00000 -0.00010 -0.00010 2.11966 R5 2.63782 -0.00074 0.00000 -0.00575 -0.00569 2.63213 R6 4.10554 -0.00272 0.00000 -0.03400 -0.03403 4.07151 R7 2.08276 -0.00008 0.00000 0.00009 0.00009 2.08285 R8 2.81864 -0.00047 0.00000 -0.00124 -0.00119 2.81745 R9 2.63960 -0.00226 0.00000 -0.01077 -0.01062 2.62898 R10 4.05506 -0.00160 0.00000 0.04982 0.04973 4.10479 R11 2.08505 -0.00044 0.00000 -0.00152 -0.00152 2.08354 R12 2.12688 -0.00001 0.00000 0.00017 0.00017 2.12705 R13 2.12184 0.00006 0.00000 0.00037 0.00037 2.12221 R14 2.64882 -0.00583 0.00000 -0.01548 -0.01526 2.63356 R15 2.07928 -0.00033 0.00000 0.00032 0.00032 2.07961 R16 2.07962 -0.00033 0.00000 0.00045 0.00045 2.08007 R17 2.66921 -0.00076 0.00000 -0.01114 -0.01116 2.65805 R18 2.64791 0.00689 0.00000 0.02536 0.02539 2.67329 R19 2.66036 0.00338 0.00000 0.00429 0.00409 2.66445 R20 2.80995 0.00131 0.00000 0.00546 0.00543 2.81537 R21 2.06588 -0.00041 0.00000 -0.00145 -0.00145 2.06443 R22 2.80962 0.00442 0.00000 0.00164 0.00167 2.81129 R23 2.06649 0.00014 0.00000 -0.00096 -0.00096 2.06553 R24 2.30579 0.00067 0.00000 0.00155 0.00155 2.30734 R25 2.30291 0.00713 0.00000 0.00586 0.00586 2.30877 A1 1.97648 -0.00050 0.00000 0.00289 0.00276 1.97924 A2 1.87172 0.00030 0.00000 -0.00350 -0.00348 1.86824 A3 1.92570 0.00008 0.00000 0.00178 0.00183 1.92752 A4 1.90462 -0.00027 0.00000 -0.00422 -0.00407 1.90055 A5 1.92104 0.00045 0.00000 0.00120 0.00112 1.92216 A6 1.85986 -0.00005 0.00000 0.00157 0.00155 1.86141 A7 2.08013 -0.00059 0.00000 0.00026 0.00027 2.08040 A8 1.65364 0.00091 0.00000 0.02261 0.02256 1.67620 A9 2.04275 -0.00042 0.00000 -0.01118 -0.01115 2.03160 A10 1.70448 -0.00022 0.00000 -0.01643 -0.01662 1.68786 A11 2.08830 0.00102 0.00000 0.01230 0.01228 2.10058 A12 1.70876 -0.00073 0.00000 -0.00943 -0.00905 1.69971 A13 2.10511 -0.00048 0.00000 0.00217 0.00208 2.10719 A14 1.65994 0.00033 0.00000 -0.02657 -0.02671 1.63323 A15 2.01962 -0.00004 0.00000 0.00409 0.00395 2.02357 A16 1.68182 -0.00009 0.00000 -0.00191 -0.00217 1.67965 A17 2.09067 0.00048 0.00000 0.00267 0.00265 2.09332 A18 1.71521 -0.00015 0.00000 0.00531 0.00562 1.72083 A19 1.98189 -0.00004 0.00000 -0.00165 -0.00158 1.98031 A20 1.90662 -0.00027 0.00000 -0.00189 -0.00178 1.90484 A21 1.91685 0.00019 0.00000 0.00056 0.00042 1.91727 A22 1.88098 0.00005 0.00000 0.00339 0.00338 1.88436 A23 1.91564 0.00004 0.00000 0.00162 0.00159 1.91723 A24 1.85738 0.00004 0.00000 -0.00206 -0.00205 1.85533 A25 2.05656 0.00109 0.00000 0.00641 0.00628 2.06285 A26 2.10683 0.00009 0.00000 0.00353 0.00361 2.11044 A27 2.10809 -0.00114 0.00000 -0.00989 -0.00986 2.09823 A28 2.06192 0.00067 0.00000 0.00443 0.00435 2.06626 A29 2.10567 -0.00010 0.00000 0.00052 0.00050 2.10617 A30 2.10466 -0.00059 0.00000 -0.00705 -0.00705 2.09761 A31 1.88029 0.00132 0.00000 0.00562 0.00548 1.88577 A32 1.89380 -0.00101 0.00000 -0.00501 -0.00594 1.88786 A33 1.69418 0.00034 0.00000 0.03677 0.03734 1.73153 A34 1.58284 -0.00028 0.00000 -0.03551 -0.03503 1.54781 A35 1.86886 0.00049 0.00000 -0.00312 -0.00321 1.86565 A36 2.18875 0.00066 0.00000 0.01339 0.01326 2.20202 A37 2.11137 -0.00072 0.00000 -0.00581 -0.00562 2.10575 A38 1.85709 -0.00030 0.00000 0.00884 0.00798 1.86507 A39 1.78373 0.00010 0.00000 -0.01473 -0.01436 1.76937 A40 1.55620 0.00004 0.00000 -0.02136 -0.02093 1.53527 A41 1.86263 0.00024 0.00000 0.00852 0.00855 1.87117 A42 2.21718 -0.00048 0.00000 -0.01889 -0.01900 2.19818 A43 2.07933 0.00034 0.00000 0.02544 0.02521 2.10454 A44 1.90105 0.00066 0.00000 0.00303 0.00288 1.90393 A45 2.02738 -0.00036 0.00000 0.00073 0.00081 2.02819 A46 2.35470 -0.00030 0.00000 -0.00374 -0.00367 2.35103 A47 1.91115 -0.00269 0.00000 -0.01291 -0.01296 1.89819 A48 2.01828 0.00352 0.00000 0.01815 0.01817 2.03645 A49 2.35369 -0.00083 0.00000 -0.00527 -0.00525 2.34844 D1 -0.66283 0.00066 0.00000 0.01253 0.01245 -0.65038 D2 1.10887 0.00083 0.00000 0.00675 0.00644 1.11531 D3 2.87829 0.00041 0.00000 0.00608 0.00596 2.88425 D4 1.43930 0.00022 0.00000 0.00664 0.00668 1.44598 D5 -3.07219 0.00038 0.00000 0.00087 0.00067 -3.07151 D6 -1.30277 -0.00003 0.00000 0.00020 0.00020 -1.30257 D7 -2.82492 0.00037 0.00000 0.00747 0.00753 -2.81740 D8 -1.05322 0.00053 0.00000 0.00170 0.00151 -1.05170 D9 0.71620 0.00012 0.00000 0.00103 0.00104 0.71724 D10 0.11739 0.00001 0.00000 0.00909 0.00905 0.12644 D11 2.21738 -0.00015 0.00000 0.01098 0.01105 2.22843 D12 -2.03481 -0.00016 0.00000 0.00773 0.00779 -2.02702 D13 -1.96595 0.00014 0.00000 0.01457 0.01448 -1.95147 D14 0.13405 -0.00002 0.00000 0.01646 0.01648 0.15052 D15 2.16503 -0.00003 0.00000 0.01321 0.01322 2.17825 D16 2.28202 0.00010 0.00000 0.01445 0.01434 2.29636 D17 -1.90117 -0.00006 0.00000 0.01634 0.01634 -1.88483 D18 0.12982 -0.00007 0.00000 0.01309 0.01308 0.14290 D19 0.62109 -0.00026 0.00000 -0.02510 -0.02506 0.59603 D20 -2.68302 -0.00004 0.00000 -0.02572 -0.02575 -2.70877 D21 -1.12128 -0.00106 0.00000 -0.04190 -0.04166 -1.16295 D22 1.85779 -0.00083 0.00000 -0.04252 -0.04235 1.81544 D23 -2.93056 -0.00035 0.00000 -0.02399 -0.02384 -2.95441 D24 0.04851 -0.00012 0.00000 -0.02461 -0.02453 0.02398 D25 -1.18926 -0.00020 0.00000 0.05796 0.05779 -1.13146 D26 -3.12144 -0.00061 0.00000 0.04777 0.04766 -3.07378 D27 1.04398 0.00013 0.00000 0.05577 0.05611 1.10008 D28 0.91074 -0.00066 0.00000 0.05998 0.05957 0.97031 D29 -1.02144 -0.00107 0.00000 0.04979 0.04943 -0.97201 D30 -3.13921 -0.00033 0.00000 0.05779 0.05788 -3.08133 D31 3.03147 0.00017 0.00000 0.06643 0.06627 3.09774 D32 1.09929 -0.00024 0.00000 0.05624 0.05613 1.15542 D33 -1.01848 0.00050 0.00000 0.06424 0.06458 -0.95390 D34 0.47776 -0.00021 0.00000 -0.01726 -0.01722 0.46054 D35 -1.63667 0.00013 0.00000 -0.01620 -0.01633 -1.65300 D36 2.63063 0.00004 0.00000 -0.01648 -0.01660 2.61402 D37 -1.27620 -0.00021 0.00000 0.00099 0.00140 -1.27480 D38 2.89256 0.00013 0.00000 0.00205 0.00229 2.89484 D39 0.87666 0.00004 0.00000 0.00177 0.00201 0.87868 D40 -3.05184 -0.00020 0.00000 0.00779 0.00798 -3.04385 D41 1.11692 0.00014 0.00000 0.00885 0.00887 1.12579 D42 -0.89897 0.00004 0.00000 0.00857 0.00860 -0.89037 D43 -0.56902 -0.00017 0.00000 0.00316 0.00319 -0.56583 D44 2.73003 0.00002 0.00000 0.01873 0.01891 2.74894 D45 1.17266 0.00006 0.00000 -0.02895 -0.02925 1.14340 D46 -1.81148 0.00025 0.00000 -0.01338 -0.01353 -1.82502 D47 2.97621 -0.00005 0.00000 -0.02320 -0.02329 2.95292 D48 -0.00793 0.00014 0.00000 -0.00762 -0.00757 -0.01550 D49 1.02347 0.00021 0.00000 0.05729 0.05748 1.08095 D50 2.97381 0.00041 0.00000 0.06381 0.06379 3.03760 D51 -1.22070 0.00077 0.00000 0.08328 0.08358 -1.13712 D52 -1.09935 0.00065 0.00000 0.06034 0.06041 -1.03895 D53 0.85098 0.00085 0.00000 0.06687 0.06673 0.91771 D54 2.93966 0.00121 0.00000 0.08633 0.08651 3.02617 D55 3.06464 0.00020 0.00000 0.05687 0.05695 3.12159 D56 -1.26821 0.00040 0.00000 0.06340 0.06327 -1.20494 D57 0.82046 0.00077 0.00000 0.08286 0.08305 0.90352 D58 0.00676 0.00035 0.00000 0.01645 0.01654 0.02330 D59 2.99099 0.00021 0.00000 0.00160 0.00161 2.99260 D60 -2.97219 0.00000 0.00000 0.01576 0.01593 -2.95627 D61 0.01204 -0.00014 0.00000 0.00091 0.00099 0.01303 D62 0.03644 -0.00053 0.00000 -0.02576 -0.02606 0.01037 D63 -3.09577 -0.00070 0.00000 -0.02774 -0.02804 -3.12381 D64 -0.02221 0.00043 0.00000 0.01521 0.01547 -0.00675 D65 3.10919 0.00030 0.00000 0.01216 0.01264 3.12183 D66 0.10605 -0.00031 0.00000 -0.06466 -0.06473 0.04132 D67 -1.78884 -0.00039 0.00000 -0.05530 -0.05548 -1.84432 D68 1.88132 -0.00073 0.00000 -0.09443 -0.09440 1.78692 D69 1.91777 -0.00012 0.00000 -0.02652 -0.02635 1.89142 D70 0.02288 -0.00020 0.00000 -0.01716 -0.01710 0.00578 D71 -2.59013 -0.00054 0.00000 -0.05629 -0.05603 -2.64616 D72 -1.72106 0.00054 0.00000 -0.02017 -0.01989 -1.74095 D73 2.66724 0.00046 0.00000 -0.01082 -0.01064 2.65660 D74 0.05422 0.00012 0.00000 -0.04994 -0.04957 0.00466 D75 1.91534 -0.00038 0.00000 0.03490 0.03438 1.94972 D76 -1.23815 -0.00017 0.00000 0.03746 0.03692 -1.20123 D77 -0.03737 0.00045 0.00000 0.02709 0.02722 -0.01015 D78 3.09232 0.00067 0.00000 0.02966 0.02977 3.12209 D79 -2.70834 -0.00063 0.00000 0.01453 0.01474 -2.69360 D80 0.42135 -0.00041 0.00000 0.01709 0.01729 0.43864 D81 -1.94739 0.00006 0.00000 -0.00503 -0.00427 -1.95166 D82 1.20715 0.00019 0.00000 -0.00133 -0.00090 1.20626 D83 -0.00121 -0.00015 0.00000 0.00168 0.00157 0.00036 D84 -3.12985 -0.00002 0.00000 0.00539 0.00494 -3.12491 D85 2.66138 -0.00014 0.00000 0.02171 0.02244 2.68382 D86 -0.46726 0.00000 0.00000 0.02541 0.02581 -0.44145 Item Value Threshold Converged? Maximum Force 0.007126 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.170151 0.001800 NO RMS Displacement 0.039776 0.001200 NO Predicted change in Energy=-6.781730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.343128 0.990082 -0.191592 2 6 0 -3.181504 0.341735 0.478969 3 6 0 -2.533306 2.609860 -0.861609 4 6 0 -3.994155 2.311885 -0.861483 5 6 0 -1.923559 0.421228 -0.113758 6 6 0 -1.597885 1.581185 -0.814193 7 8 0 -0.556641 2.196950 2.299710 8 6 0 -2.869145 1.892927 1.941265 9 6 0 -2.488226 3.067859 1.261238 10 6 0 -1.644556 1.357207 2.599277 11 6 0 -1.030319 3.255836 1.490013 12 8 0 -0.211204 4.097253 1.152761 13 8 0 -1.403589 0.396606 3.313420 14 1 0 -3.859878 1.675219 2.346845 15 1 0 -3.133068 3.924839 1.050316 16 1 0 -4.715590 0.271182 -0.975045 17 1 0 -5.184008 1.136289 0.536217 18 1 0 -4.343515 2.287039 -1.931189 19 1 0 -4.554225 3.149931 -0.366323 20 1 0 -3.414559 -0.472782 1.184009 21 1 0 -2.243055 3.600071 -1.250039 22 1 0 -0.570075 1.739746 -1.174831 23 1 0 -1.152245 -0.336032 0.092854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489756 0.000000 3 C 2.519535 2.713246 0.000000 4 C 1.522399 2.517678 1.490928 0.000000 5 C 2.486758 1.392864 2.391900 2.901903 0.000000 6 C 2.876351 2.390890 1.391199 2.505647 1.393619 7 O 4.690479 3.694161 3.751218 4.671493 3.293399 8 C 2.745330 2.154548 2.912540 3.049028 2.698732 9 C 3.141422 2.919646 2.172159 2.710215 3.035477 10 C 3.899490 2.808755 3.786391 4.290558 2.883480 11 C 4.351567 3.760557 2.864679 3.899346 3.377123 12 O 5.341778 4.835349 3.414994 4.642783 4.248458 13 O 4.612831 3.346358 4.858562 5.273437 3.466486 14 H 2.673313 2.393184 3.595487 3.273643 3.372891 15 H 3.408720 3.628693 2.396735 2.645386 3.885005 16 H 1.126652 2.114841 3.200726 2.167449 2.925708 17 H 1.121678 2.155137 3.339394 2.179757 3.400634 18 H 2.169861 3.308072 2.127221 1.125585 3.555348 19 H 2.177163 3.238031 2.149674 1.123024 3.798686 20 H 2.212349 1.102195 3.803136 3.503475 2.169454 21 H 3.513212 3.806167 1.102561 2.208336 3.390908 22 H 3.970476 3.392499 2.170134 3.485663 2.167091 23 H 3.467163 2.174016 3.390666 3.999834 1.100480 6 7 8 9 10 6 C 0.000000 7 O 3.340621 0.000000 8 C 3.050547 2.359785 0.000000 9 C 2.703761 2.359645 1.409965 0.000000 10 C 3.421129 1.406580 1.489830 2.329906 0.000000 11 C 2.904471 1.414645 2.332901 1.487671 2.283100 12 O 3.481722 2.246324 3.541955 2.501250 3.413907 13 O 4.298625 2.232972 2.503925 3.538853 1.220991 14 H 3.888138 3.344518 1.092449 2.235938 2.252223 15 H 3.365396 3.344332 2.234303 1.093033 3.347787 16 H 3.385568 5.632891 3.813697 4.217051 4.835957 17 H 3.857697 5.064330 2.811629 3.394682 4.102773 18 H 3.047031 5.678824 4.162331 3.774039 5.354820 19 H 3.376610 4.898631 3.121621 2.631358 4.524911 20 H 3.392919 4.066933 2.543127 3.660628 2.912860 21 H 2.163817 4.172944 3.672976 2.578734 4.495095 22 H 1.100724 3.504518 3.875466 3.373073 3.942682 23 H 2.167269 3.411884 3.366397 3.838808 3.064570 11 12 13 14 15 11 C 0.000000 12 O 1.221750 0.000000 13 O 3.411648 4.448036 0.000000 14 H 3.352449 4.539264 2.932998 0.000000 15 H 2.249989 2.928739 4.534442 2.696299 0.000000 16 H 5.344707 6.281392 5.419965 3.706550 4.467177 17 H 4.759763 5.820329 4.748849 2.306976 3.499524 18 H 4.860089 5.464762 6.302605 4.348540 3.610671 19 H 3.984359 4.697539 5.572057 3.165150 2.151055 20 H 4.436308 5.581011 3.055197 2.482822 4.408648 21 H 3.016142 3.185759 5.638444 4.388251 2.487816 22 H 3.100282 3.332313 4.758484 4.819665 4.036686 23 H 3.855961 4.654351 3.312398 4.056709 4.795353 16 17 18 19 20 16 H 0.000000 17 H 1.803258 0.000000 18 H 2.261931 2.849341 0.000000 19 H 2.946825 2.294768 1.799385 0.000000 20 H 2.628246 2.477841 4.264274 4.102001 0.000000 21 H 4.155786 4.232037 2.569037 2.514973 4.887242 22 H 4.402487 4.957844 3.887217 4.302994 4.307028 23 H 3.769157 4.315022 4.600159 4.892469 2.515429 21 22 23 21 H 0.000000 22 H 2.503063 0.000000 23 H 4.299551 2.500960 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421288 0.772517 -0.468928 2 6 0 -1.291387 1.344582 0.315571 3 6 0 -1.323771 -1.368235 0.279870 4 6 0 -2.381667 -0.746218 -0.566782 5 6 0 -0.832580 0.664354 1.441118 6 6 0 -0.863529 -0.728845 1.426513 7 8 0 2.158122 0.026142 0.218472 8 6 0 0.266303 0.694674 -1.023570 9 6 0 0.290443 -0.715075 -1.018580 10 6 0 1.453497 1.150758 -0.247586 11 6 0 1.484334 -1.132100 -0.235075 12 8 0 1.979454 -2.207832 0.065472 13 8 0 1.921648 2.239781 0.045129 14 1 0 -0.169868 1.329248 -1.798500 15 1 0 -0.121509 -1.366613 -1.793510 16 1 0 -3.372761 1.079940 0.050241 17 1 0 -2.454387 1.224749 -1.494867 18 1 0 -3.375651 -1.162983 -0.242369 19 1 0 -2.244282 -1.055925 -1.637477 20 1 0 -1.123056 2.429013 0.213056 21 1 0 -1.194855 -2.457493 0.167902 22 1 0 -0.382678 -1.301581 2.234194 23 1 0 -0.316874 1.198439 2.253434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572526 0.8573207 0.6497994 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 468.5458243300 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) = -0.511469118356E-01 A.U. after 15 cycles Convg = 0.4969D-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 6 -0.000401227 0.000039903 -0.000414129 2 6 -0.000328931 -0.000624029 0.000825483 3 6 -0.000957576 0.001675670 -0.000064377 4 6 -0.000001584 -0.000071953 -0.000296854 5 6 -0.000088922 -0.004242082 0.001398777 6 6 0.001599325 0.002921302 -0.002165934 7 8 0.000933975 0.004707261 -0.003010384 8 6 0.001491391 0.001677113 -0.000470520 9 6 -0.001763189 -0.001341552 0.000821521 10 6 -0.000670878 -0.000225753 0.000085142 11 6 0.001711908 -0.000874947 0.001406874 12 8 -0.001664893 -0.003884140 0.001853580 13 8 -0.000235507 0.000155330 -0.000172762 14 1 -0.000354438 0.000184788 0.000034641 15 1 0.000539761 0.000399179 0.000305236 16 1 -0.000547479 -0.000069728 0.000261467 17 1 0.000275667 0.000316811 0.000233395 18 1 0.000369787 -0.000244734 -0.000123342 19 1 -0.000392972 0.000059771 -0.000526067 20 1 0.000273992 -0.000468538 -0.000345698 21 1 0.000107180 0.000006039 0.000259854 22 1 0.000124739 0.000228538 -0.000243380 23 1 -0.000020128 -0.000324250 0.000347478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707261 RMS 0.001287634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004630602 RMS 0.000732828 Search for a saddle point. Step number 35 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 28 29 30 34 35 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 0 0 0 0 0 0 0 Eigenvalues --- -0.07343 0.00125 0.00191 0.00842 0.00935 Eigenvalues --- 0.01340 0.01454 0.01649 0.01806 0.02176 Eigenvalues --- 0.02534 0.02781 0.03169 0.03359 0.03693 Eigenvalues --- 0.03801 0.03891 0.03911 0.03958 0.04182 Eigenvalues --- 0.04379 0.04652 0.04931 0.05141 0.06001 Eigenvalues --- 0.06726 0.07098 0.07383 0.07494 0.08220 Eigenvalues --- 0.08470 0.08922 0.09765 0.10475 0.11749 Eigenvalues --- 0.12678 0.13300 0.16820 0.18695 0.22653 Eigenvalues --- 0.25982 0.29540 0.33235 0.33603 0.35554 Eigenvalues --- 0.39185 0.39595 0.39723 0.40119 0.40184 Eigenvalues --- 0.40390 0.40588 0.40900 0.43390 0.44586 Eigenvalues --- 0.45232 0.47876 0.51353 0.55393 0.65200 Eigenvalues --- 0.85794 0.94832 1.15420 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 0.57184 0.55964 -0.18170 0.17563 0.16260 D20 D71 R5 D79 R9 1 -0.13007 -0.12933 -0.12164 -0.12142 -0.11780 RFO step: Lambda0=1.975806440D-05 Lambda=-6.05987694D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03288221 RMS(Int)= 0.00075878 Iteration 2 RMS(Cart)= 0.00091468 RMS(Int)= 0.00019090 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00019090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81523 0.00105 0.00000 0.00214 0.00218 2.81741 R2 2.87692 0.00080 0.00000 0.00089 0.00088 2.87780 R3 2.12906 0.00004 0.00000 -0.00073 -0.00073 2.12833 R4 2.11966 -0.00001 0.00000 0.00086 0.00086 2.12052 R5 2.63213 0.00047 0.00000 0.00122 0.00127 2.63340 R6 4.07151 0.00094 0.00000 0.00920 0.00918 4.08068 R7 2.08285 0.00007 0.00000 0.00024 0.00024 2.08308 R8 2.81745 0.00031 0.00000 -0.00090 -0.00095 2.81650 R9 2.62898 0.00101 0.00000 0.00374 0.00375 2.63273 R10 4.10479 0.00065 0.00000 -0.01814 -0.01815 4.08663 R11 2.08354 -0.00006 0.00000 -0.00048 -0.00048 2.08306 R12 2.12705 0.00001 0.00000 0.00059 0.00059 2.12764 R13 2.12221 0.00001 0.00000 -0.00075 -0.00075 2.12146 R14 2.63356 0.00404 0.00000 0.00708 0.00715 2.64071 R15 2.07961 0.00027 0.00000 0.00018 0.00018 2.07979 R16 2.08007 0.00023 0.00000 -0.00010 -0.00010 2.07997 R17 2.65805 0.00110 0.00000 0.00548 0.00557 2.66362 R18 2.67329 -0.00463 0.00000 -0.01288 -0.01279 2.66050 R19 2.66445 -0.00171 0.00000 -0.00242 -0.00259 2.66186 R20 2.81537 -0.00036 0.00000 -0.00087 -0.00089 2.81448 R21 2.06443 0.00030 0.00000 0.00106 0.00106 2.06549 R22 2.81129 0.00009 0.00000 0.00281 0.00278 2.81407 R23 2.06553 -0.00006 0.00000 -0.00023 -0.00023 2.06530 R24 2.30734 -0.00027 0.00000 -0.00090 -0.00090 2.30644 R25 2.30877 -0.00430 0.00000 -0.00282 -0.00282 2.30595 A1 1.97924 0.00028 0.00000 0.00364 0.00251 1.98175 A2 1.86824 -0.00016 0.00000 0.00415 0.00442 1.87267 A3 1.92752 0.00003 0.00000 -0.00451 -0.00412 1.92340 A4 1.90055 0.00023 0.00000 0.00248 0.00279 1.90334 A5 1.92216 -0.00037 0.00000 -0.00339 -0.00306 1.91910 A6 1.86141 0.00000 0.00000 -0.00238 -0.00254 1.85887 A7 2.08040 0.00021 0.00000 0.00861 0.00828 2.08868 A8 1.67620 -0.00055 0.00000 -0.01351 -0.01366 1.66254 A9 2.03160 0.00026 0.00000 -0.00161 -0.00132 2.03027 A10 1.68786 0.00018 0.00000 0.00038 0.00055 1.68841 A11 2.10058 -0.00051 0.00000 -0.00566 -0.00562 2.09496 A12 1.69971 0.00046 0.00000 0.00965 0.00967 1.70938 A13 2.10719 0.00003 0.00000 -0.01010 -0.01055 2.09664 A14 1.63323 -0.00019 0.00000 0.01741 0.01725 1.65048 A15 2.02357 0.00028 0.00000 0.00426 0.00453 2.02810 A16 1.67965 0.00005 0.00000 0.00700 0.00720 1.68686 A17 2.09332 -0.00033 0.00000 -0.00049 -0.00046 2.09286 A18 1.72083 0.00022 0.00000 -0.00728 -0.00729 1.71354 A19 1.98031 0.00021 0.00000 0.00290 0.00168 1.98199 A20 1.90484 0.00017 0.00000 -0.00048 -0.00014 1.90470 A21 1.91727 -0.00025 0.00000 0.00005 0.00043 1.91769 A22 1.88436 -0.00011 0.00000 -0.00661 -0.00622 1.87814 A23 1.91723 -0.00001 0.00000 0.00217 0.00251 1.91975 A24 1.85533 -0.00002 0.00000 0.00178 0.00160 1.85693 A25 2.06285 -0.00075 0.00000 -0.00061 -0.00084 2.06201 A26 2.11044 -0.00002 0.00000 -0.00312 -0.00301 2.10743 A27 2.09823 0.00072 0.00000 0.00260 0.00270 2.10093 A28 2.06626 -0.00018 0.00000 -0.00172 -0.00199 2.06427 A29 2.10617 -0.00016 0.00000 -0.00023 -0.00011 2.10606 A30 2.09761 0.00032 0.00000 0.00252 0.00266 2.10027 A31 1.88577 -0.00055 0.00000 -0.00205 -0.00201 1.88376 A32 1.88786 0.00059 0.00000 -0.00625 -0.00648 1.88138 A33 1.73153 -0.00018 0.00000 0.00922 0.00938 1.74091 A34 1.54781 -0.00014 0.00000 -0.00089 -0.00085 1.54697 A35 1.86565 -0.00019 0.00000 0.00168 0.00173 1.86737 A36 2.20202 -0.00028 0.00000 -0.00105 -0.00112 2.20089 A37 2.10575 0.00036 0.00000 -0.00135 -0.00132 2.10443 A38 1.86507 0.00038 0.00000 0.00937 0.00909 1.87416 A39 1.76937 0.00003 0.00000 -0.01666 -0.01653 1.75284 A40 1.53527 -0.00014 0.00000 0.00943 0.00943 1.54470 A41 1.87117 -0.00053 0.00000 -0.00441 -0.00431 1.86686 A42 2.19818 0.00025 0.00000 0.00556 0.00538 2.20356 A43 2.10454 0.00019 0.00000 -0.00312 -0.00305 2.10149 A44 1.90393 -0.00015 0.00000 -0.00115 -0.00124 1.90269 A45 2.02819 0.00029 0.00000 0.00050 0.00054 2.02874 A46 2.35103 -0.00015 0.00000 0.00065 0.00070 2.35172 A47 1.89819 0.00142 0.00000 0.00595 0.00585 1.90405 A48 2.03645 -0.00263 0.00000 -0.00985 -0.00981 2.02665 A49 2.34844 0.00120 0.00000 0.00396 0.00401 2.35245 D1 -0.65038 -0.00026 0.00000 0.05930 0.05930 -0.59108 D2 1.11531 -0.00033 0.00000 0.05364 0.05357 1.16888 D3 2.88425 -0.00005 0.00000 0.05713 0.05710 2.94135 D4 1.44598 0.00008 0.00000 0.06741 0.06736 1.51334 D5 -3.07151 0.00001 0.00000 0.06175 0.06163 -3.00989 D6 -1.30257 0.00029 0.00000 0.06524 0.06515 -1.23742 D7 -2.81740 0.00000 0.00000 0.06456 0.06467 -2.75273 D8 -1.05170 -0.00007 0.00000 0.05891 0.05894 -0.99277 D9 0.71724 0.00022 0.00000 0.06240 0.06246 0.77970 D10 0.12644 -0.00026 0.00000 -0.08872 -0.08879 0.03765 D11 2.22843 -0.00014 0.00000 -0.09557 -0.09569 2.13274 D12 -2.02702 -0.00021 0.00000 -0.09367 -0.09361 -2.12063 D13 -1.95147 -0.00039 0.00000 -0.09795 -0.09790 -2.04937 D14 0.15052 -0.00026 0.00000 -0.10479 -0.10481 0.04571 D15 2.17825 -0.00034 0.00000 -0.10290 -0.10273 2.07553 D16 2.29636 -0.00031 0.00000 -0.09460 -0.09472 2.20164 D17 -1.88483 -0.00019 0.00000 -0.10144 -0.10163 -1.98646 D18 0.14290 -0.00026 0.00000 -0.09955 -0.09954 0.04336 D19 0.59603 0.00015 0.00000 -0.00328 -0.00344 0.59259 D20 -2.70877 -0.00014 0.00000 -0.01089 -0.01097 -2.71974 D21 -1.16295 0.00063 0.00000 0.01032 0.01036 -1.15259 D22 1.81544 0.00035 0.00000 0.00271 0.00283 1.81827 D23 -2.95441 0.00011 0.00000 0.00007 -0.00001 -2.95442 D24 0.02398 -0.00018 0.00000 -0.00754 -0.00754 0.01644 D25 -1.13146 0.00031 0.00000 0.01855 0.01885 -1.11261 D26 -3.07378 0.00041 0.00000 0.01477 0.01506 -3.05872 D27 1.10008 0.00009 0.00000 0.01565 0.01587 1.11596 D28 0.97031 0.00045 0.00000 0.02477 0.02476 0.99507 D29 -0.97201 0.00055 0.00000 0.02099 0.02097 -0.95104 D30 -3.08133 0.00023 0.00000 0.02187 0.02178 -3.05955 D31 3.09774 0.00007 0.00000 0.02113 0.02122 3.11897 D32 1.15542 0.00017 0.00000 0.01735 0.01744 1.17286 D33 -0.95390 -0.00016 0.00000 0.01823 0.01825 -0.93565 D34 0.46054 0.00046 0.00000 0.07390 0.07383 0.53437 D35 -1.65300 0.00018 0.00000 0.07729 0.07729 -1.57571 D36 2.61402 0.00028 0.00000 0.07769 0.07751 2.69153 D37 -1.27480 0.00052 0.00000 0.05664 0.05672 -1.21808 D38 2.89484 0.00024 0.00000 0.06004 0.06019 2.95503 D39 0.87868 0.00033 0.00000 0.06044 0.06041 0.93908 D40 -3.04385 0.00032 0.00000 0.05528 0.05530 -2.98855 D41 1.12579 0.00005 0.00000 0.05868 0.05877 1.18456 D42 -0.89037 0.00014 0.00000 0.05908 0.05899 -0.83139 D43 -0.56583 -0.00015 0.00000 -0.01832 -0.01807 -0.58390 D44 2.74894 -0.00006 0.00000 -0.02225 -0.02203 2.72690 D45 1.14340 -0.00034 0.00000 0.00457 0.00450 1.14790 D46 -1.82502 -0.00025 0.00000 0.00064 0.00054 -1.82448 D47 2.95292 -0.00014 0.00000 0.00018 0.00023 2.95314 D48 -0.01550 -0.00005 0.00000 -0.00376 -0.00373 -0.01923 D49 1.08095 -0.00014 0.00000 0.01867 0.01842 1.09936 D50 3.03760 -0.00059 0.00000 0.01021 0.00994 3.04754 D51 -1.13712 -0.00043 0.00000 0.00771 0.00746 -1.12966 D52 -1.03895 -0.00015 0.00000 0.02505 0.02504 -1.01391 D53 0.91771 -0.00059 0.00000 0.01659 0.01656 0.93426 D54 3.02617 -0.00043 0.00000 0.01409 0.01409 3.04026 D55 3.12159 0.00013 0.00000 0.02547 0.02540 -3.13620 D56 -1.20494 -0.00031 0.00000 0.01700 0.01692 -1.18803 D57 0.90352 -0.00015 0.00000 0.01450 0.01445 0.91796 D58 0.02330 -0.00013 0.00000 -0.01637 -0.01632 0.00698 D59 2.99260 -0.00027 0.00000 -0.01274 -0.01265 2.97995 D60 -2.95627 0.00022 0.00000 -0.00827 -0.00826 -2.96453 D61 0.01303 0.00008 0.00000 -0.00464 -0.00460 0.00843 D62 0.01037 0.00020 0.00000 -0.00140 -0.00143 0.00895 D63 -3.12381 0.00024 0.00000 -0.00170 -0.00173 -3.12554 D64 -0.00675 -0.00017 0.00000 -0.00132 -0.00129 -0.00804 D65 3.12183 -0.00009 0.00000 0.00289 0.00290 3.12473 D66 0.04132 0.00007 0.00000 -0.02956 -0.02961 0.01171 D67 -1.84432 0.00010 0.00000 -0.01289 -0.01298 -1.85730 D68 1.78692 0.00030 0.00000 -0.00738 -0.00749 1.77943 D69 1.89142 0.00003 0.00000 -0.02099 -0.02095 1.87047 D70 0.00578 0.00006 0.00000 -0.00432 -0.00432 0.00146 D71 -2.64616 0.00026 0.00000 0.00119 0.00117 -2.64500 D72 -1.74095 -0.00009 0.00000 -0.02274 -0.02266 -1.76361 D73 2.65660 -0.00006 0.00000 -0.00607 -0.00603 2.65056 D74 0.00466 0.00014 0.00000 -0.00056 -0.00055 0.00411 D75 1.94972 0.00035 0.00000 0.00102 0.00090 1.95062 D76 -1.20123 0.00030 0.00000 0.00139 0.00128 -1.19995 D77 -0.01015 -0.00016 0.00000 0.00367 0.00370 -0.00645 D78 3.12209 -0.00021 0.00000 0.00404 0.00408 3.12617 D79 -2.69360 0.00016 0.00000 0.00527 0.00530 -2.68830 D80 0.43864 0.00011 0.00000 0.00564 0.00568 0.44432 D81 -1.95166 -0.00019 0.00000 0.00174 0.00184 -1.94982 D82 1.20626 -0.00025 0.00000 -0.00340 -0.00331 1.20294 D83 0.00036 0.00007 0.00000 0.00365 0.00364 0.00399 D84 -3.12491 0.00001 0.00000 -0.00149 -0.00152 -3.12643 D85 2.68382 -0.00009 0.00000 0.00144 0.00141 2.68523 D86 -0.44145 -0.00014 0.00000 -0.00370 -0.00375 -0.44520 Item Value Threshold Converged? Maximum Force 0.004631 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.176214 0.001800 NO RMS Displacement 0.032859 0.001200 NO Predicted change in Energy=-3.445806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.349996 1.012007 -0.175784 2 6 0 -3.188018 0.337614 0.470604 3 6 0 -2.525595 2.617518 -0.845733 4 6 0 -3.982412 2.305890 -0.889835 5 6 0 -1.929177 0.413193 -0.122316 6 6 0 -1.590686 1.585476 -0.803431 7 8 0 -0.551640 2.213035 2.286103 8 6 0 -2.864012 1.876693 1.950228 9 6 0 -2.507881 3.058392 1.271330 10 6 0 -1.625952 1.353216 2.591604 11 6 0 -1.049497 3.263446 1.491817 12 8 0 -0.240048 4.111967 1.154423 13 8 0 -1.363769 0.391103 3.295350 14 1 0 -3.847136 1.645372 2.368118 15 1 0 -3.162107 3.910451 1.070233 16 1 0 -4.782929 0.289597 -0.923559 17 1 0 -5.154805 1.207683 0.581298 18 1 0 -4.281376 2.227636 -1.972489 19 1 0 -4.570771 3.159706 -0.459571 20 1 0 -3.424298 -0.489265 1.160208 21 1 0 -2.229358 3.612749 -1.215649 22 1 0 -0.559686 1.747230 -1.153222 23 1 0 -1.166285 -0.354595 0.077104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490911 0.000000 3 C 2.520900 2.714684 0.000000 4 C 1.522866 2.521104 1.490427 0.000000 5 C 2.494354 1.393537 2.395432 2.896059 0.000000 6 C 2.887317 2.394116 1.393182 2.499363 1.397405 7 O 4.683041 3.709950 3.724044 4.676046 3.307193 8 C 2.734184 2.159405 2.912172 3.082367 2.703921 9 C 3.110502 2.916570 2.162554 2.722340 3.045361 10 C 3.898112 2.823143 3.771352 4.310557 2.888070 11 C 4.329338 3.765187 2.839054 3.897585 3.391637 12 O 5.317037 4.837755 3.384926 4.631003 4.261942 13 O 4.620806 3.363025 4.843070 5.295231 3.464190 14 H 2.669355 2.396920 3.608375 3.326986 3.376254 15 H 3.371145 3.622897 2.397446 2.662589 3.895266 16 H 1.126265 2.118900 3.243583 2.169655 2.966676 17 H 1.122132 2.153491 3.307082 2.178255 3.395726 18 H 2.170394 3.276632 2.122346 1.125896 3.499740 19 H 2.177588 3.277412 2.150775 1.122628 3.825583 20 H 2.212603 1.102321 3.805728 3.510991 2.166722 21 H 3.513159 3.806440 1.102306 2.210708 3.394502 22 H 3.982762 3.395874 2.171808 3.478006 2.172080 23 H 3.473841 2.172878 3.395999 3.992959 1.100578 6 7 8 9 10 6 C 0.000000 7 O 3.319438 0.000000 8 C 3.047754 2.360721 0.000000 9 C 2.704693 2.360354 1.408597 0.000000 10 C 3.403152 1.409527 1.489357 2.329924 0.000000 11 C 2.894241 1.407876 2.329310 1.489142 2.278335 12 O 3.469953 2.232428 3.537646 2.503348 3.405426 13 O 4.275281 2.235524 2.503410 3.538372 1.220516 14 H 3.892798 3.345036 1.093012 2.234541 2.251435 15 H 3.374239 3.342769 2.235939 1.092912 3.348700 16 H 3.447339 5.648482 3.802600 4.202334 4.842949 17 H 3.842284 5.010611 2.751232 3.302647 4.063904 18 H 3.003145 5.660985 4.185665 3.789169 5.352273 19 H 3.387823 4.958662 3.219671 2.694773 4.609234 20 H 3.394490 4.101491 2.556523 3.665793 2.945789 21 H 2.165101 4.127494 3.665986 2.563191 4.468194 22 H 1.100672 3.470735 3.867568 3.375361 3.913552 23 H 2.172403 3.442410 3.371871 3.856752 3.074186 11 12 13 14 15 11 C 0.000000 12 O 1.220258 0.000000 13 O 3.406149 4.437471 0.000000 14 H 3.348559 4.535221 2.932587 0.000000 15 H 2.249327 2.930209 4.535524 2.698953 0.000000 16 H 5.349423 6.290174 5.431404 3.680892 4.439915 17 H 4.680679 5.737436 4.733375 2.257054 3.393354 18 H 4.849676 5.446155 6.295666 4.400961 3.652777 19 H 4.027164 4.718785 5.661224 3.288264 2.210939 20 H 4.453367 5.595607 3.095102 2.488878 4.408439 21 H 2.973963 3.134296 5.610468 4.396721 2.486745 22 H 3.087889 3.319545 4.719685 4.818458 4.049182 23 H 3.886550 4.687079 3.309407 4.054081 4.812507 16 17 18 19 20 16 H 0.000000 17 H 1.801601 0.000000 18 H 2.260045 2.885309 0.000000 19 H 2.915102 2.287990 1.800395 0.000000 20 H 2.606643 2.491872 4.234374 4.153682 0.000000 21 H 4.201116 4.191849 2.588845 2.501822 4.888670 22 H 4.473614 4.941132 3.840959 4.308717 4.308117 23 H 3.807417 4.313144 4.535696 4.922281 2.507961 21 22 23 21 H 0.000000 22 H 2.504369 0.000000 23 H 4.305943 2.509848 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409741 0.762818 -0.500348 2 6 0 -1.300207 1.353342 0.301545 3 6 0 -1.306784 -1.361314 0.291160 4 6 0 -2.396030 -0.759713 -0.529200 5 6 0 -0.841154 0.689723 1.437690 6 6 0 -0.848981 -0.707653 1.433132 7 8 0 2.155892 0.007233 0.217260 8 6 0 0.272687 0.700422 -1.026135 9 6 0 0.280379 -0.708153 -1.024491 10 6 0 1.461408 1.143093 -0.245644 11 6 0 1.472723 -1.135209 -0.241239 12 8 0 1.961663 -2.211306 0.062046 13 8 0 1.938117 2.226094 0.053553 14 1 0 -0.152617 1.341232 -1.802764 15 1 0 -0.133833 -1.357655 -1.799754 16 1 0 -3.377178 1.113173 -0.042321 17 1 0 -2.388312 1.165929 -1.547354 18 1 0 -3.375667 -1.145171 -0.129980 19 1 0 -2.321972 -1.120708 -1.589620 20 1 0 -1.146247 2.439868 0.197289 21 1 0 -1.161219 -2.448763 0.184651 22 1 0 -0.357386 -1.268984 2.242280 23 1 0 -0.336744 1.240776 2.245887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587118 0.8579611 0.6508688 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 468.6466952937 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) = -0.514776525168E-01 A.U. after 14 cycles Convg = 0.9707D-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 6 0.000248161 -0.000216872 0.000059664 2 6 -0.000030157 0.000256391 -0.000124936 3 6 0.000146377 -0.000072801 0.000314224 4 6 -0.000116046 0.000004562 0.000047544 5 6 0.000022112 0.000476133 -0.000122950 6 6 -0.000060075 -0.000385964 0.000027395 7 8 -0.000373190 -0.001145601 0.000608847 8 6 -0.000242419 -0.000298182 0.000009019 9 6 0.000095297 0.000056348 -0.000326982 10 6 0.000108697 0.000125664 -0.000015322 11 6 -0.000295826 0.000252180 -0.000185425 12 8 0.000482549 0.000859609 -0.000456843 13 8 0.000066004 0.000020248 0.000041427 14 1 0.000038473 0.000053864 0.000045100 15 1 -0.000066684 0.000016937 0.000171589 16 1 -0.000154352 0.000024870 0.000068246 17 1 0.000114455 0.000033675 0.000154068 18 1 0.000095724 -0.000124868 -0.000043511 19 1 -0.000097988 0.000062011 -0.000160088 20 1 0.000013453 -0.000034824 -0.000063139 21 1 0.000007184 0.000079071 0.000004860 22 1 0.000004361 -0.000028936 0.000057886 23 1 -0.000006111 -0.000013514 -0.000110672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145601 RMS 0.000253173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001044149 RMS 0.000148180 Search for a saddle point. Step number 36 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 18 27 28 29 30 31 32 33 34 35 36 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07216 0.00082 0.00378 0.00808 0.00963 Eigenvalues --- 0.01368 0.01456 0.01643 0.01795 0.02190 Eigenvalues --- 0.02538 0.02783 0.03157 0.03364 0.03697 Eigenvalues --- 0.03803 0.03891 0.03910 0.03962 0.04192 Eigenvalues --- 0.04387 0.04660 0.04934 0.05133 0.05964 Eigenvalues --- 0.06720 0.07074 0.07370 0.07420 0.08217 Eigenvalues --- 0.08479 0.08918 0.09779 0.10457 0.11765 Eigenvalues --- 0.12695 0.13342 0.16793 0.18693 0.22707 Eigenvalues --- 0.26047 0.29542 0.33196 0.33606 0.35563 Eigenvalues --- 0.39170 0.39599 0.39723 0.40118 0.40180 Eigenvalues --- 0.40390 0.40587 0.40900 0.43388 0.44608 Eigenvalues --- 0.45238 0.47860 0.51400 0.55437 0.65208 Eigenvalues --- 0.85834 0.94833 1.15422 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 0.57586 0.55521 -0.18168 0.17260 0.16438 D20 D71 R5 D79 R9 1 -0.12640 -0.12634 -0.12107 -0.12029 -0.11952 RFO step: Lambda0=6.101592127D-07 Lambda=-9.89252796D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02509779 RMS(Int)= 0.00038497 Iteration 2 RMS(Cart)= 0.00047621 RMS(Int)= 0.00009220 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81741 -0.00033 0.00000 -0.00161 -0.00162 2.81580 R2 2.87780 -0.00003 0.00000 0.00078 0.00079 2.87859 R3 2.12833 0.00000 0.00000 -0.00034 -0.00034 2.12799 R4 2.12052 0.00003 0.00000 0.00098 0.00098 2.12150 R5 2.63340 0.00001 0.00000 -0.00109 -0.00106 2.63234 R6 4.08068 -0.00010 0.00000 0.00492 0.00490 4.08558 R7 2.08308 -0.00002 0.00000 0.00026 0.00026 2.08335 R8 2.81650 0.00009 0.00000 -0.00013 -0.00011 2.81638 R9 2.63273 0.00003 0.00000 -0.00056 -0.00056 2.63218 R10 4.08663 -0.00010 0.00000 0.00266 0.00265 4.08929 R11 2.08306 0.00007 0.00000 0.00021 0.00021 2.08327 R12 2.12764 0.00003 0.00000 0.00068 0.00068 2.12831 R13 2.12146 0.00004 0.00000 -0.00039 -0.00039 2.12107 R14 2.64071 -0.00040 0.00000 -0.00059 -0.00056 2.64016 R15 2.07979 -0.00001 0.00000 0.00028 0.00028 2.08007 R16 2.07997 -0.00002 0.00000 -0.00005 -0.00005 2.07992 R17 2.66362 -0.00039 0.00000 -0.00425 -0.00421 2.65941 R18 2.66050 0.00097 0.00000 0.00831 0.00836 2.66886 R19 2.66186 0.00029 0.00000 -0.00049 -0.00059 2.66127 R20 2.81448 -0.00004 0.00000 -0.00050 -0.00052 2.81396 R21 2.06549 -0.00003 0.00000 -0.00008 -0.00008 2.06541 R22 2.81407 0.00013 0.00000 -0.00068 -0.00069 2.81338 R23 2.06530 0.00002 0.00000 0.00007 0.00007 2.06537 R24 2.30644 0.00002 0.00000 0.00042 0.00042 2.30686 R25 2.30595 0.00104 0.00000 0.00189 0.00189 2.30784 A1 1.98175 0.00003 0.00000 0.00062 0.00006 1.98181 A2 1.87267 0.00002 0.00000 0.00445 0.00461 1.87728 A3 1.92340 -0.00007 0.00000 -0.00416 -0.00399 1.91942 A4 1.90334 -0.00003 0.00000 0.00113 0.00129 1.90463 A5 1.91910 0.00006 0.00000 -0.00004 0.00012 1.91922 A6 1.85887 0.00000 0.00000 -0.00200 -0.00208 1.85679 A7 2.08868 0.00001 0.00000 0.00657 0.00643 2.09511 A8 1.66254 0.00002 0.00000 -0.01222 -0.01233 1.65021 A9 2.03027 -0.00006 0.00000 -0.00184 -0.00172 2.02855 A10 1.68841 0.00004 0.00000 0.00355 0.00362 1.69203 A11 2.09496 0.00003 0.00000 -0.00210 -0.00209 2.09287 A12 1.70938 -0.00003 0.00000 0.00181 0.00183 1.71122 A13 2.09664 -0.00004 0.00000 -0.00584 -0.00602 2.09062 A14 1.65048 0.00000 0.00000 0.00350 0.00343 1.65391 A15 2.02810 0.00000 0.00000 0.00157 0.00169 2.02979 A16 1.68686 0.00006 0.00000 0.00761 0.00767 1.69453 A17 2.09286 0.00003 0.00000 0.00132 0.00135 2.09421 A18 1.71354 -0.00003 0.00000 -0.00374 -0.00372 1.70982 A19 1.98199 -0.00007 0.00000 -0.00022 -0.00075 1.98124 A20 1.90470 -0.00002 0.00000 -0.00071 -0.00056 1.90414 A21 1.91769 0.00007 0.00000 0.00194 0.00209 1.91978 A22 1.87814 0.00003 0.00000 -0.00373 -0.00358 1.87457 A23 1.91975 0.00001 0.00000 0.00227 0.00243 1.92218 A24 1.85693 -0.00002 0.00000 0.00034 0.00026 1.85719 A25 2.06201 0.00009 0.00000 0.00180 0.00169 2.06370 A26 2.10743 0.00001 0.00000 -0.00054 -0.00049 2.10694 A27 2.10093 -0.00009 0.00000 -0.00112 -0.00106 2.09986 A28 2.06427 -0.00002 0.00000 -0.00197 -0.00210 2.06218 A29 2.10606 0.00006 0.00000 0.00226 0.00232 2.10838 A30 2.10027 -0.00003 0.00000 -0.00016 -0.00010 2.10017 A31 1.88376 0.00021 0.00000 0.00206 0.00207 1.88582 A32 1.88138 -0.00006 0.00000 -0.00573 -0.00589 1.87550 A33 1.74091 -0.00004 0.00000 0.00567 0.00574 1.74664 A34 1.54697 0.00008 0.00000 0.00084 0.00092 1.54789 A35 1.86737 0.00007 0.00000 -0.00031 -0.00026 1.86711 A36 2.20089 0.00001 0.00000 0.00257 0.00253 2.20342 A37 2.10443 -0.00008 0.00000 -0.00259 -0.00258 2.10185 A38 1.87416 -0.00006 0.00000 0.00501 0.00486 1.87901 A39 1.75284 -0.00005 0.00000 -0.01797 -0.01785 1.73500 A40 1.54470 0.00011 0.00000 0.00744 0.00750 1.55220 A41 1.86686 0.00010 0.00000 0.00304 0.00306 1.86993 A42 2.20356 -0.00007 0.00000 -0.00385 -0.00391 2.19965 A43 2.10149 -0.00004 0.00000 0.00258 0.00261 2.10411 A44 1.90269 0.00004 0.00000 0.00031 0.00025 1.90294 A45 2.02874 -0.00010 0.00000 -0.00067 -0.00064 2.02810 A46 2.35172 0.00006 0.00000 0.00035 0.00037 2.35210 A47 1.90405 -0.00043 0.00000 -0.00512 -0.00517 1.89888 A48 2.02665 0.00056 0.00000 0.00607 0.00610 2.03274 A49 2.35245 -0.00013 0.00000 -0.00094 -0.00092 2.35153 D1 -0.59108 0.00004 0.00000 0.04451 0.04453 -0.54654 D2 1.16888 0.00010 0.00000 0.04268 0.04263 1.21151 D3 2.94135 0.00007 0.00000 0.03797 0.03795 2.97930 D4 1.51334 0.00003 0.00000 0.04939 0.04939 1.56272 D5 -3.00989 0.00009 0.00000 0.04756 0.04748 -2.96240 D6 -1.23742 0.00005 0.00000 0.04285 0.04281 -1.19461 D7 -2.75273 0.00000 0.00000 0.04733 0.04740 -2.70533 D8 -0.99277 0.00006 0.00000 0.04550 0.04550 -0.94727 D9 0.77970 0.00003 0.00000 0.04079 0.04082 0.82052 D10 0.03765 -0.00005 0.00000 -0.06019 -0.06019 -0.02254 D11 2.13274 -0.00007 0.00000 -0.06558 -0.06561 2.06713 D12 -2.12063 -0.00006 0.00000 -0.06448 -0.06444 -2.18507 D13 -2.04937 -0.00006 0.00000 -0.06702 -0.06698 -2.11635 D14 0.04571 -0.00008 0.00000 -0.07240 -0.07240 -0.02669 D15 2.07553 -0.00008 0.00000 -0.07131 -0.07123 2.00430 D16 2.20164 -0.00008 0.00000 -0.06524 -0.06529 2.13635 D17 -1.98646 -0.00010 0.00000 -0.07062 -0.07071 -2.05717 D18 0.04336 -0.00009 0.00000 -0.06953 -0.06954 -0.02618 D19 0.59259 0.00002 0.00000 -0.00621 -0.00629 0.58630 D20 -2.71974 0.00006 0.00000 -0.00538 -0.00545 -2.72520 D21 -1.15259 -0.00002 0.00000 0.00454 0.00459 -1.14800 D22 1.81827 0.00002 0.00000 0.00536 0.00543 1.82369 D23 -2.95442 -0.00002 0.00000 0.00073 0.00071 -2.95371 D24 0.01644 0.00002 0.00000 0.00155 0.00155 0.01798 D25 -1.11261 -0.00009 0.00000 0.01319 0.01337 -1.09925 D26 -3.05872 -0.00014 0.00000 0.01298 0.01314 -3.04558 D27 1.11596 -0.00006 0.00000 0.01503 0.01516 1.13111 D28 0.99507 -0.00006 0.00000 0.01819 0.01820 1.01327 D29 -0.95104 -0.00011 0.00000 0.01798 0.01798 -0.93306 D30 -3.05955 -0.00004 0.00000 0.02003 0.01999 -3.03956 D31 3.11897 -0.00003 0.00000 0.01727 0.01732 3.13629 D32 1.17286 -0.00007 0.00000 0.01706 0.01710 1.18996 D33 -0.93565 0.00000 0.00000 0.01911 0.01911 -0.91654 D34 0.53437 0.00003 0.00000 0.04663 0.04662 0.58099 D35 -1.57571 0.00008 0.00000 0.05027 0.05028 -1.52543 D36 2.69153 0.00008 0.00000 0.05075 0.05068 2.74222 D37 -1.21808 -0.00003 0.00000 0.03670 0.03673 -1.18135 D38 2.95503 0.00002 0.00000 0.04033 0.04039 2.99542 D39 0.93908 0.00002 0.00000 0.04081 0.04080 0.97988 D40 -2.98855 0.00000 0.00000 0.03882 0.03884 -2.94971 D41 1.18456 0.00005 0.00000 0.04246 0.04250 1.22706 D42 -0.83139 0.00005 0.00000 0.04294 0.04291 -0.78848 D43 -0.58390 0.00000 0.00000 -0.00873 -0.00865 -0.59255 D44 2.72690 -0.00001 0.00000 -0.00959 -0.00952 2.71738 D45 1.14790 0.00003 0.00000 -0.00124 -0.00129 1.14661 D46 -1.82448 0.00003 0.00000 -0.00210 -0.00217 -1.82665 D47 2.95314 0.00004 0.00000 -0.00061 -0.00058 2.95257 D48 -0.01923 0.00003 0.00000 -0.00147 -0.00145 -0.02069 D49 1.09936 -0.00002 0.00000 0.01841 0.01827 1.11764 D50 3.04754 0.00005 0.00000 0.01599 0.01585 3.06339 D51 -1.12966 0.00003 0.00000 0.01868 0.01855 -1.11111 D52 -1.01391 0.00001 0.00000 0.02247 0.02248 -0.99142 D53 0.93426 0.00009 0.00000 0.02005 0.02006 0.95433 D54 3.04026 0.00006 0.00000 0.02274 0.02276 3.06301 D55 -3.13620 -0.00003 0.00000 0.02011 0.02009 -3.11611 D56 -1.18803 0.00005 0.00000 0.01769 0.01767 -1.17036 D57 0.91796 0.00002 0.00000 0.02038 0.02036 0.93833 D58 0.00698 0.00000 0.00000 -0.01061 -0.01061 -0.00363 D59 2.97995 0.00001 0.00000 -0.00951 -0.00950 2.97045 D60 -2.96453 -0.00005 0.00000 -0.01149 -0.01150 -2.97603 D61 0.00843 -0.00004 0.00000 -0.01039 -0.01039 -0.00196 D62 0.00895 0.00001 0.00000 0.00280 0.00278 0.01173 D63 -3.12554 0.00000 0.00000 0.00425 0.00421 -3.12133 D64 -0.00804 0.00000 0.00000 -0.00519 -0.00515 -0.01319 D65 3.12473 0.00001 0.00000 -0.00471 -0.00467 3.12006 D66 0.01171 0.00000 0.00000 -0.02462 -0.02459 -0.01288 D67 -1.85730 0.00005 0.00000 -0.00773 -0.00777 -1.86507 D68 1.77943 0.00006 0.00000 -0.01250 -0.01256 1.76687 D69 1.87047 -0.00003 0.00000 -0.02073 -0.02067 1.84981 D70 0.00146 0.00001 0.00000 -0.00383 -0.00384 -0.00239 D71 -2.64500 0.00003 0.00000 -0.00860 -0.00863 -2.65363 D72 -1.76361 -0.00006 0.00000 -0.02232 -0.02223 -1.78584 D73 2.65056 -0.00001 0.00000 -0.00543 -0.00541 2.64515 D74 0.00411 0.00000 0.00000 -0.01020 -0.01020 -0.00609 D75 1.95062 -0.00006 0.00000 -0.00330 -0.00342 1.94720 D76 -1.19995 -0.00005 0.00000 -0.00514 -0.00523 -1.20518 D77 -0.00645 -0.00001 0.00000 0.00078 0.00079 -0.00566 D78 3.12617 0.00000 0.00000 -0.00106 -0.00102 3.12515 D79 -2.68830 -0.00001 0.00000 0.00056 0.00057 -2.68774 D80 0.44432 0.00000 0.00000 -0.00127 -0.00125 0.44307 D81 -1.94982 0.00005 0.00000 0.00647 0.00656 -1.94326 D82 1.20294 0.00004 0.00000 0.00583 0.00591 1.20885 D83 0.00399 -0.00001 0.00000 0.00568 0.00566 0.00965 D84 -3.12643 -0.00002 0.00000 0.00504 0.00501 -3.12143 D85 2.68523 -0.00004 0.00000 0.00791 0.00790 2.69313 D86 -0.44520 -0.00005 0.00000 0.00727 0.00725 -0.43795 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.119441 0.001800 NO RMS Displacement 0.025104 0.001200 NO Predicted change in Energy=-5.346192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352007 1.031330 -0.162320 2 6 0 -3.191941 0.336168 0.463190 3 6 0 -2.514408 2.618488 -0.838717 4 6 0 -3.969473 2.303503 -0.907737 5 6 0 -1.933650 0.407356 -0.130123 6 6 0 -1.583513 1.583132 -0.798608 7 8 0 -0.552610 2.219385 2.274706 8 6 0 -2.862854 1.862912 1.958178 9 6 0 -2.524557 3.050789 1.281596 10 6 0 -1.613832 1.348758 2.585041 11 6 0 -1.067814 3.275405 1.491142 12 8 0 -0.273979 4.139601 1.152823 13 8 0 -1.335177 0.386520 3.282641 14 1 0 -3.838294 1.618444 2.386349 15 1 0 -3.194042 3.892277 1.086083 16 1 0 -4.831200 0.311165 -0.883293 17 1 0 -5.126603 1.261875 0.616904 18 1 0 -4.237971 2.188174 -1.995423 19 1 0 -4.570902 3.169481 -0.522777 20 1 0 -3.432458 -0.497031 1.143888 21 1 0 -2.213244 3.616718 -1.196712 22 1 0 -0.549026 1.741820 -1.139306 23 1 0 -1.177879 -0.370156 0.059308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490056 0.000000 3 C 2.520585 2.713483 0.000000 4 C 1.523287 2.520794 1.490366 0.000000 5 C 2.497766 1.392977 2.393427 2.888708 0.000000 6 C 2.893771 2.394597 1.392888 2.494724 1.397111 7 O 4.667547 3.714049 3.701532 4.670115 3.312691 8 C 2.721327 2.161998 2.918035 3.103578 2.709809 9 C 3.082642 2.912791 2.163957 2.727526 3.054482 10 C 3.891832 2.831610 3.761032 4.319731 2.891476 11 C 4.307637 3.769312 2.820003 3.888295 3.406447 12 O 5.293512 4.843160 3.361479 4.612358 4.281368 13 O 4.624370 3.376301 4.832996 5.307882 3.464904 14 H 2.665393 2.400113 3.626818 3.367123 3.380390 15 H 3.329325 3.610250 2.406095 2.664735 3.900310 16 H 1.126084 2.121512 3.270053 2.170848 2.995383 17 H 1.122648 2.150227 3.283715 2.179098 3.388687 18 H 2.170612 3.250982 2.119860 1.126255 3.458404 19 H 2.179342 3.301716 2.152343 1.122422 3.839090 20 H 2.210800 1.102460 3.805258 3.512910 2.165051 21 H 3.511197 3.804620 1.102418 2.211873 3.393493 22 H 3.990233 3.395415 2.172930 3.473984 2.171733 23 H 3.476834 2.172202 3.394813 3.984549 1.100726 6 7 8 9 10 6 C 0.000000 7 O 3.303459 0.000000 8 C 3.052026 2.358918 0.000000 9 C 2.714190 2.359254 1.408283 0.000000 10 C 3.391891 1.407300 1.489083 2.329227 0.000000 11 C 2.893560 1.412299 2.331400 1.488779 2.281824 12 O 3.472535 2.241314 3.540365 2.503437 3.411049 13 O 4.260298 2.233324 2.503544 3.537957 1.220736 14 H 3.902466 3.342053 1.092968 2.235620 2.249542 15 H 3.387922 3.344930 2.233507 1.092949 3.348645 16 H 3.488918 5.649832 3.788966 4.184840 4.843283 17 H 3.828886 4.958482 2.699040 3.226867 4.027489 18 H 2.973985 5.640644 4.198535 3.797201 5.345219 19 H 3.393683 4.987511 3.283243 2.730820 4.660239 20 H 3.393961 4.117183 2.560635 3.664734 2.965006 21 H 2.165761 4.094019 3.667583 2.561094 4.450235 22 H 1.100644 3.447254 3.868187 3.387755 3.893464 23 H 2.171611 3.464777 3.381042 3.874326 3.086106 11 12 13 14 15 11 C 0.000000 12 O 1.221257 0.000000 13 O 3.409781 4.443859 0.000000 14 H 3.349996 4.536757 2.930286 0.000000 15 H 2.250655 2.931278 4.535480 2.697419 0.000000 16 H 5.346750 6.290545 5.439013 3.658606 4.402622 17 H 4.614364 5.667140 4.716705 2.217615 3.297564 18 H 4.836124 5.425196 6.287299 4.436695 3.672795 19 H 4.042118 4.712995 5.718041 3.377195 2.237545 20 H 4.465804 5.610208 3.123062 2.486694 4.396158 21 H 2.941609 3.091031 5.591939 4.412734 2.499810 22 H 3.088734 3.328493 4.691319 4.823354 4.070986 23 H 3.918212 4.727656 3.314691 4.055547 4.825714 16 17 18 19 20 16 H 0.000000 17 H 1.800472 0.000000 18 H 2.260955 2.910661 0.000000 19 H 2.892697 2.290553 1.800692 0.000000 20 H 2.592127 2.498317 4.208854 4.185348 0.000000 21 H 4.228310 4.161988 2.603496 2.492541 4.887517 22 H 4.522093 4.926339 3.813198 4.312054 4.305764 23 H 3.833987 4.308928 4.486773 4.937658 2.505103 21 22 23 21 H 0.000000 22 H 2.507621 0.000000 23 H 4.306360 2.508500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394291 0.754683 -0.530239 2 6 0 -1.305047 1.360034 0.286684 3 6 0 -1.295892 -1.353348 0.308257 4 6 0 -2.399742 -0.768376 -0.504464 5 6 0 -0.850543 0.711930 1.432882 6 6 0 -0.843523 -0.685122 1.443587 7 8 0 2.149375 -0.002715 0.223047 8 6 0 0.280372 0.705857 -1.029649 9 6 0 0.276085 -0.702419 -1.028863 10 6 0 1.467907 1.137494 -0.241729 11 6 0 1.461570 -1.144319 -0.244126 12 8 0 1.939871 -2.227791 0.053843 13 8 0 1.953115 2.216043 0.060766 14 1 0 -0.132717 1.352917 -1.807627 15 1 0 -0.146807 -1.344464 -1.805700 16 1 0 -3.373965 1.134082 -0.124824 17 1 0 -2.327260 1.119862 -1.589715 18 1 0 -3.371028 -1.125953 -0.060400 19 1 0 -2.363061 -1.170099 -1.551891 20 1 0 -1.159274 2.447137 0.175430 21 1 0 -1.139907 -2.440221 0.209769 22 1 0 -0.346092 -1.232221 2.258855 23 1 0 -0.360157 1.276174 2.240811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552059 0.8599307 0.6520867 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 468.6743805310 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) = -0.514689831294E-01 A.U. after 14 cycles Convg = 0.7161D-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 6 -0.000408369 0.000270790 -0.000246059 2 6 0.000100544 -0.000328944 0.000191595 3 6 -0.000213529 0.000397452 -0.000267347 4 6 -0.000278108 -0.000113473 0.000049388 5 6 0.000110769 -0.000155097 0.000185736 6 6 0.000139982 0.000034247 0.000133748 7 8 0.000929348 0.003039497 -0.001555124 8 6 0.000215198 -0.000121827 -0.000048979 9 6 -0.000117861 0.000279323 -0.000227884 10 6 -0.000221127 -0.000211321 0.000129391 11 6 0.000962079 -0.000911045 0.000910692 12 8 -0.001049777 -0.002214681 0.001041984 13 8 -0.000121254 -0.000071750 -0.000018565 14 1 -0.000042868 0.000091143 -0.000090933 15 1 0.000060576 -0.000026708 -0.000220141 16 1 0.000120383 0.000071207 -0.000075098 17 1 -0.000105062 0.000053268 -0.000166927 18 1 -0.000020588 -0.000044429 0.000053456 19 1 0.000033473 -0.000108157 0.000099884 20 1 -0.000012685 0.000014976 0.000009732 21 1 -0.000015125 -0.000020068 0.000045572 22 1 -0.000028940 0.000059710 0.000054550 23 1 -0.000037058 0.000015888 0.000011328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039497 RMS 0.000585420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002587073 RMS 0.000358393 Search for a saddle point. Step number 37 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 18 27 28 29 30 31 32 33 36 37 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07386 0.00078 0.00418 0.00796 0.00961 Eigenvalues --- 0.01357 0.01454 0.01653 0.01795 0.02257 Eigenvalues --- 0.02528 0.02802 0.03166 0.03371 0.03696 Eigenvalues --- 0.03807 0.03888 0.03912 0.03968 0.04185 Eigenvalues --- 0.04388 0.04676 0.04941 0.05130 0.05960 Eigenvalues --- 0.06722 0.07061 0.07338 0.07400 0.08210 Eigenvalues --- 0.08484 0.08917 0.09780 0.10477 0.11801 Eigenvalues --- 0.12704 0.13446 0.16745 0.18693 0.22861 Eigenvalues --- 0.26206 0.29549 0.33161 0.33597 0.35559 Eigenvalues --- 0.39158 0.39605 0.39723 0.40118 0.40180 Eigenvalues --- 0.40390 0.40586 0.40901 0.43382 0.44613 Eigenvalues --- 0.45245 0.47837 0.51468 0.55474 0.65202 Eigenvalues --- 0.85970 0.94835 1.15440 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 -0.57294 -0.55185 0.18019 -0.17025 -0.16705 D71 D20 D79 R9 R5 1 0.12731 0.12552 0.12244 0.12126 0.11987 RFO step: Lambda0=8.100143673D-07 Lambda=-8.04948599D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00617935 RMS(Int)= 0.00001582 Iteration 2 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81580 0.00064 0.00000 0.00125 0.00125 2.81705 R2 2.87859 -0.00012 0.00000 -0.00055 -0.00055 2.87805 R3 2.12799 -0.00005 0.00000 -0.00007 -0.00007 2.12792 R4 2.12150 -0.00003 0.00000 -0.00028 -0.00028 2.12122 R5 2.63234 -0.00005 0.00000 -0.00067 -0.00067 2.63167 R6 4.08558 0.00008 0.00000 0.00349 0.00349 4.08907 R7 2.08335 0.00000 0.00000 -0.00013 -0.00013 2.08322 R8 2.81638 0.00026 0.00000 0.00007 0.00007 2.81645 R9 2.63218 0.00009 0.00000 -0.00005 -0.00005 2.63213 R10 4.08929 -0.00012 0.00000 -0.00154 -0.00154 4.08775 R11 2.08327 -0.00004 0.00000 -0.00021 -0.00021 2.08306 R12 2.12831 -0.00004 0.00000 -0.00017 -0.00017 2.12815 R13 2.12107 -0.00007 0.00000 -0.00011 -0.00011 2.12096 R14 2.64016 0.00006 0.00000 0.00050 0.00050 2.64066 R15 2.08007 -0.00003 0.00000 -0.00015 -0.00015 2.07993 R16 2.07992 -0.00004 0.00000 -0.00006 -0.00006 2.07986 R17 2.65941 0.00099 0.00000 0.00451 0.00451 2.66392 R18 2.66886 -0.00259 0.00000 -0.00895 -0.00895 2.65991 R19 2.66127 -0.00033 0.00000 -0.00049 -0.00049 2.66078 R20 2.81396 0.00028 0.00000 0.00062 0.00062 2.81457 R21 2.06541 -0.00002 0.00000 -0.00002 -0.00002 2.06539 R22 2.81338 0.00001 0.00000 0.00191 0.00191 2.81530 R23 2.06537 -0.00002 0.00000 -0.00015 -0.00015 2.06522 R24 2.30686 0.00002 0.00000 -0.00049 -0.00049 2.30637 R25 2.30784 -0.00254 0.00000 -0.00175 -0.00175 2.30610 A1 1.98181 -0.00004 0.00000 0.00049 0.00047 1.98228 A2 1.87728 0.00002 0.00000 -0.00128 -0.00128 1.87600 A3 1.91942 0.00014 0.00000 0.00152 0.00153 1.92094 A4 1.90463 0.00000 0.00000 -0.00073 -0.00072 1.90390 A5 1.91922 -0.00012 0.00000 -0.00084 -0.00084 1.91838 A6 1.85679 0.00000 0.00000 0.00084 0.00084 1.85763 A7 2.09511 0.00000 0.00000 -0.00066 -0.00066 2.09445 A8 1.65021 0.00011 0.00000 0.00433 0.00432 1.65453 A9 2.02855 0.00006 0.00000 -0.00038 -0.00038 2.02817 A10 1.69203 -0.00019 0.00000 -0.00490 -0.00490 1.68714 A11 2.09287 -0.00004 0.00000 0.00082 0.00082 2.09369 A12 1.71122 0.00006 0.00000 0.00132 0.00132 1.71254 A13 2.09062 0.00000 0.00000 0.00119 0.00119 2.09181 A14 1.65391 0.00015 0.00000 0.00325 0.00325 1.65717 A15 2.02979 0.00007 0.00000 0.00012 0.00012 2.02992 A16 1.69453 -0.00023 0.00000 -0.00531 -0.00531 1.68922 A17 2.09421 -0.00004 0.00000 -0.00014 -0.00015 2.09406 A18 1.70982 0.00002 0.00000 -0.00073 -0.00073 1.70909 A19 1.98124 0.00002 0.00000 0.00020 0.00018 1.98143 A20 1.90414 -0.00002 0.00000 -0.00083 -0.00082 1.90332 A21 1.91978 -0.00009 0.00000 -0.00040 -0.00039 1.91939 A22 1.87457 -0.00001 0.00000 0.00037 0.00038 1.87494 A23 1.92218 0.00006 0.00000 -0.00025 -0.00024 1.92194 A24 1.85719 0.00004 0.00000 0.00097 0.00096 1.85815 A25 2.06370 -0.00004 0.00000 -0.00006 -0.00007 2.06364 A26 2.10694 -0.00001 0.00000 0.00029 0.00029 2.10723 A27 2.09986 0.00005 0.00000 -0.00032 -0.00032 2.09955 A28 2.06218 0.00009 0.00000 0.00064 0.00063 2.06281 A29 2.10838 -0.00009 0.00000 -0.00093 -0.00092 2.10746 A30 2.10017 0.00000 0.00000 -0.00018 -0.00017 2.10000 A31 1.88582 -0.00048 0.00000 -0.00205 -0.00205 1.88377 A32 1.87550 0.00003 0.00000 0.00002 0.00001 1.87550 A33 1.74664 0.00024 0.00000 0.00245 0.00245 1.74910 A34 1.54789 -0.00011 0.00000 -0.00305 -0.00305 1.54484 A35 1.86711 -0.00024 0.00000 0.00066 0.00066 1.86778 A36 2.20342 -0.00002 0.00000 -0.00254 -0.00255 2.20088 A37 2.10185 0.00022 0.00000 0.00249 0.00249 2.10435 A38 1.87901 0.00011 0.00000 0.00039 0.00039 1.87940 A39 1.73500 0.00028 0.00000 0.00778 0.00779 1.74278 A40 1.55220 -0.00025 0.00000 -0.00647 -0.00646 1.54574 A41 1.86993 -0.00042 0.00000 -0.00329 -0.00329 1.86664 A42 2.19965 0.00017 0.00000 0.00217 0.00216 2.20182 A43 2.10411 0.00023 0.00000 0.00096 0.00097 2.10507 A44 1.90294 -0.00003 0.00000 -0.00041 -0.00041 1.90253 A45 2.02810 0.00017 0.00000 0.00050 0.00050 2.02861 A46 2.35210 -0.00014 0.00000 -0.00009 -0.00009 2.35201 A47 1.89888 0.00118 0.00000 0.00512 0.00513 1.90400 A48 2.03274 -0.00152 0.00000 -0.00635 -0.00635 2.02639 A49 2.35153 0.00034 0.00000 0.00123 0.00123 2.35275 D1 -0.54654 -0.00002 0.00000 -0.00527 -0.00527 -0.55182 D2 1.21151 -0.00017 0.00000 -0.00852 -0.00852 1.20299 D3 2.97930 -0.00003 0.00000 -0.00485 -0.00486 2.97445 D4 1.56272 -0.00003 0.00000 -0.00678 -0.00677 1.55595 D5 -2.96240 -0.00019 0.00000 -0.01002 -0.01003 -2.97243 D6 -1.19461 -0.00005 0.00000 -0.00636 -0.00636 -1.20097 D7 -2.70533 0.00006 0.00000 -0.00569 -0.00569 -2.71101 D8 -0.94727 -0.00010 0.00000 -0.00894 -0.00894 -0.95621 D9 0.82052 0.00004 0.00000 -0.00527 -0.00527 0.81525 D10 -0.02254 0.00002 0.00000 0.00928 0.00928 -0.01326 D11 2.06713 0.00001 0.00000 0.00930 0.00930 2.07643 D12 -2.18507 0.00000 0.00000 0.00976 0.00976 -2.17531 D13 -2.11635 0.00003 0.00000 0.01110 0.01110 -2.10525 D14 -0.02669 0.00002 0.00000 0.01112 0.01112 -0.01557 D15 2.00430 0.00001 0.00000 0.01158 0.01159 2.01589 D16 2.13635 0.00009 0.00000 0.01098 0.01098 2.14733 D17 -2.05717 0.00008 0.00000 0.01101 0.01100 -2.04617 D18 -0.02618 0.00007 0.00000 0.01147 0.01147 -0.01471 D19 0.58630 -0.00002 0.00000 -0.00146 -0.00147 0.58483 D20 -2.72520 -0.00002 0.00000 -0.00212 -0.00213 -2.72732 D21 -1.14800 -0.00003 0.00000 -0.00344 -0.00344 -1.15144 D22 1.82369 -0.00003 0.00000 -0.00410 -0.00410 1.81959 D23 -2.95371 0.00002 0.00000 -0.00218 -0.00217 -2.95589 D24 0.01798 0.00002 0.00000 -0.00284 -0.00284 0.01515 D25 -1.09925 0.00010 0.00000 -0.00182 -0.00181 -1.10106 D26 -3.04558 0.00026 0.00000 -0.00355 -0.00354 -3.04912 D27 1.13111 0.00005 0.00000 -0.00569 -0.00568 1.12543 D28 1.01327 0.00009 0.00000 -0.00249 -0.00249 1.01078 D29 -0.93306 0.00025 0.00000 -0.00422 -0.00422 -0.93728 D30 -3.03956 0.00003 0.00000 -0.00636 -0.00636 -3.04592 D31 3.13629 0.00001 0.00000 -0.00251 -0.00251 3.13378 D32 1.18996 0.00017 0.00000 -0.00424 -0.00424 1.18571 D33 -0.91654 -0.00005 0.00000 -0.00639 -0.00639 -0.92292 D34 0.58099 -0.00007 0.00000 -0.00825 -0.00824 0.57274 D35 -1.52543 -0.00005 0.00000 -0.00759 -0.00759 -1.53301 D36 2.74222 -0.00012 0.00000 -0.00881 -0.00881 2.73340 D37 -1.18135 0.00011 0.00000 -0.00423 -0.00422 -1.18557 D38 2.99542 0.00013 0.00000 -0.00357 -0.00356 2.99186 D39 0.97988 0.00005 0.00000 -0.00479 -0.00479 0.97509 D40 -2.94971 0.00000 0.00000 -0.00511 -0.00511 -2.95482 D41 1.22706 0.00001 0.00000 -0.00446 -0.00445 1.22261 D42 -0.78848 -0.00006 0.00000 -0.00568 -0.00568 -0.79416 D43 -0.59255 0.00001 0.00000 0.00163 0.00164 -0.59092 D44 2.71738 0.00003 0.00000 0.00475 0.00476 2.72214 D45 1.14661 0.00006 0.00000 0.00252 0.00252 1.14913 D46 -1.82665 0.00007 0.00000 0.00565 0.00564 -1.82100 D47 2.95257 -0.00007 0.00000 -0.00169 -0.00169 2.95088 D48 -0.02069 -0.00006 0.00000 0.00143 0.00143 -0.01925 D49 1.11764 -0.00001 0.00000 -0.00544 -0.00545 1.11219 D50 3.06339 -0.00033 0.00000 -0.00574 -0.00574 3.05765 D51 -1.11111 -0.00012 0.00000 -0.00534 -0.00536 -1.11647 D52 -0.99142 0.00000 0.00000 -0.00638 -0.00638 -0.99780 D53 0.95433 -0.00032 0.00000 -0.00669 -0.00667 0.94766 D54 3.06301 -0.00011 0.00000 -0.00629 -0.00629 3.05672 D55 -3.11611 0.00009 0.00000 -0.00478 -0.00479 -3.12090 D56 -1.17036 -0.00023 0.00000 -0.00509 -0.00508 -1.17544 D57 0.93833 -0.00002 0.00000 -0.00469 -0.00470 0.93363 D58 -0.00363 -0.00001 0.00000 0.00289 0.00289 -0.00073 D59 2.97045 -0.00003 0.00000 -0.00029 -0.00029 2.97016 D60 -2.97603 0.00000 0.00000 0.00349 0.00349 -2.97254 D61 -0.00196 -0.00002 0.00000 0.00031 0.00031 -0.00165 D62 0.01173 -0.00001 0.00000 -0.00207 -0.00207 0.00966 D63 -3.12133 0.00002 0.00000 -0.00248 -0.00248 -3.12382 D64 -0.01319 0.00000 0.00000 0.00263 0.00264 -0.01056 D65 3.12006 0.00000 0.00000 0.00310 0.00310 3.12316 D66 -0.01288 0.00001 0.00000 0.00546 0.00546 -0.00741 D67 -1.86507 -0.00018 0.00000 -0.00209 -0.00209 -1.86716 D68 1.76687 -0.00015 0.00000 -0.00176 -0.00176 1.76511 D69 1.84981 0.00019 0.00000 0.00851 0.00851 1.85832 D70 -0.00239 0.00000 0.00000 0.00096 0.00096 -0.00143 D71 -2.65363 0.00003 0.00000 0.00129 0.00128 -2.65235 D72 -1.78584 0.00014 0.00000 0.01069 0.01069 -1.77515 D73 2.64515 -0.00004 0.00000 0.00314 0.00314 2.64829 D74 -0.00609 -0.00002 0.00000 0.00347 0.00346 -0.00263 D75 1.94720 0.00005 0.00000 0.00187 0.00186 1.94906 D76 -1.20518 0.00002 0.00000 0.00239 0.00238 -1.20279 D77 -0.00566 0.00000 0.00000 0.00066 0.00066 -0.00500 D78 3.12515 -0.00003 0.00000 0.00118 0.00118 3.12633 D79 -2.68774 0.00012 0.00000 0.00031 0.00030 -2.68744 D80 0.44307 0.00008 0.00000 0.00083 0.00082 0.44390 D81 -1.94326 -0.00010 0.00000 -0.00475 -0.00474 -1.94800 D82 1.20885 -0.00009 0.00000 -0.00530 -0.00528 1.20357 D83 0.00965 0.00001 0.00000 -0.00222 -0.00222 0.00743 D84 -3.12143 0.00001 0.00000 -0.00276 -0.00277 -3.12419 D85 2.69313 -0.00002 0.00000 -0.00202 -0.00203 2.69110 D86 -0.43795 -0.00002 0.00000 -0.00257 -0.00257 -0.44052 Item Value Threshold Converged? Maximum Force 0.002587 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.024326 0.001800 NO RMS Displacement 0.006177 0.001200 NO Predicted change in Energy=-3.997639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353839 1.027082 -0.166363 2 6 0 -3.192772 0.335801 0.463159 3 6 0 -2.519977 2.619344 -0.840664 4 6 0 -3.974948 2.303074 -0.906501 5 6 0 -1.933941 0.410278 -0.127765 6 6 0 -1.587044 1.585931 -0.798707 7 8 0 -0.548455 2.221061 2.279954 8 6 0 -2.859815 1.865287 1.957157 9 6 0 -2.518601 3.051099 1.278954 10 6 0 -1.613211 1.350433 2.589012 11 6 0 -1.060710 3.270091 1.493595 12 8 0 -0.261107 4.127906 1.155954 13 8 0 -1.338105 0.388858 3.288482 14 1 0 -3.838139 1.624387 2.380724 15 1 0 -3.184614 3.894352 1.079674 16 1 0 -4.823903 0.306052 -0.892407 17 1 0 -5.134431 1.251860 0.608335 18 1 0 -4.247104 2.192067 -1.993634 19 1 0 -4.575783 3.166325 -0.514720 20 1 0 -3.432912 -0.497295 1.144004 21 1 0 -2.220367 3.617695 -1.199290 22 1 0 -0.552454 1.747729 -1.137524 23 1 0 -1.175201 -0.363302 0.065404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490720 0.000000 3 C 2.520521 2.714254 0.000000 4 C 1.522996 2.521494 1.490403 0.000000 5 C 2.497568 1.392621 2.394083 2.890470 0.000000 6 C 2.892633 2.394471 1.392863 2.495596 1.397376 7 O 4.678782 3.721205 3.712652 4.679859 3.315965 8 C 2.728375 2.163843 2.917514 3.104145 2.705770 9 C 3.090903 2.914253 2.163144 2.730696 3.048708 10 C 3.899704 2.836149 3.767630 4.324805 2.892687 11 C 4.316393 3.770616 2.828727 3.897226 3.401452 12 O 5.302272 4.843004 3.371163 4.623457 4.273999 13 O 4.630112 3.380097 4.839601 5.311784 3.467885 14 H 2.666528 2.398751 3.620059 3.359343 3.375285 15 H 3.337803 3.611570 2.398976 2.664899 3.893695 16 H 1.126048 2.121093 3.265282 2.170028 2.991224 17 H 1.122500 2.151808 3.287092 2.178113 3.390168 18 H 2.169678 3.254716 2.120111 1.126166 3.465106 19 H 2.178754 3.298610 2.152153 1.122361 3.837298 20 H 2.211084 1.102390 3.806020 3.512896 2.165178 21 H 3.511398 3.805278 1.102309 2.211902 3.393778 22 H 3.989112 3.395145 2.172323 3.474946 2.171842 23 H 3.477158 2.171992 3.394932 3.986572 1.100649 6 7 8 9 10 6 C 0.000000 7 O 3.310621 0.000000 8 C 3.048404 2.360754 0.000000 9 C 2.707616 2.360601 1.408025 0.000000 10 C 3.395995 1.409687 1.489408 2.329860 0.000000 11 C 2.892762 1.407561 2.329194 1.489790 2.278219 12 O 3.469935 2.232040 3.537606 2.504181 3.405319 13 O 4.266154 2.235541 2.503572 3.538262 1.220478 14 H 3.895855 3.344876 1.092959 2.233962 2.251386 15 H 3.377773 3.345132 2.234407 1.092869 3.349467 16 H 3.481971 5.657791 3.795901 4.191003 4.849696 17 H 3.830838 4.976428 2.714680 3.244927 4.041260 18 H 2.978451 5.651938 4.200012 3.799406 5.352232 19 H 3.392764 4.992304 3.278325 2.731765 4.659125 20 H 3.394286 4.123098 2.563484 3.666779 2.968746 21 H 2.165555 4.104999 3.666467 2.559622 4.456495 22 H 1.100615 3.450104 3.861966 3.376962 3.894884 23 H 2.171592 3.460633 3.373910 3.864655 3.081775 11 12 13 14 15 11 C 0.000000 12 O 1.220333 0.000000 13 O 3.405887 4.437125 0.000000 14 H 3.348052 4.534626 2.932700 0.000000 15 H 2.252110 2.933814 4.536178 2.696770 0.000000 16 H 5.351650 6.294558 5.444032 3.663758 4.410472 17 H 4.631646 5.685140 4.726527 2.227221 3.317636 18 H 4.845205 5.436502 6.294012 4.429958 3.670406 19 H 4.049671 4.725698 5.715000 3.362333 2.237737 20 H 4.465731 5.608295 3.126063 2.489019 4.399130 21 H 2.952501 3.105832 5.598560 4.405334 2.489978 22 H 3.081996 3.318157 4.696095 4.815497 4.056134 23 H 3.905686 4.711244 3.313686 4.050044 4.816026 16 17 18 19 20 16 H 0.000000 17 H 1.800890 0.000000 18 H 2.258861 2.905440 0.000000 19 H 2.895750 2.288779 1.801220 0.000000 20 H 2.593683 2.498330 4.211929 4.180864 0.000000 21 H 4.223690 4.166107 2.602126 2.494064 4.888193 22 H 4.514842 4.928329 3.818481 4.311319 4.306105 23 H 3.831249 4.310340 4.495124 4.935460 2.505712 21 22 23 21 H 0.000000 22 H 2.506496 0.000000 23 H 4.305829 2.508247 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401003 0.758671 -0.521933 2 6 0 -1.306244 1.359191 0.292390 3 6 0 -1.302253 -1.355045 0.301462 4 6 0 -2.404908 -0.764263 -0.508742 5 6 0 -0.847778 0.705126 1.433179 6 6 0 -0.845149 -0.692240 1.438040 7 8 0 2.155186 -0.004812 0.219170 8 6 0 0.279792 0.705458 -1.026451 9 6 0 0.275493 -0.702561 -1.026760 10 6 0 1.470181 1.137504 -0.242456 11 6 0 1.465062 -1.140709 -0.244182 12 8 0 1.946520 -2.221088 0.056138 13 8 0 1.955143 2.216027 0.059484 14 1 0 -0.138562 1.350893 -1.802952 15 1 0 -0.148511 -1.345859 -1.801840 16 1 0 -3.377552 1.133000 -0.104542 17 1 0 -2.343639 1.131740 -1.579069 18 1 0 -3.376976 -1.125592 -0.069681 19 1 0 -2.365037 -1.156856 -1.559445 20 1 0 -1.159885 2.446526 0.184937 21 1 0 -1.148216 -2.441635 0.198123 22 1 0 -0.344834 -1.244127 2.248262 23 1 0 -0.350739 1.264102 2.240599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584961 0.8574489 0.6507167 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 468.6050545580 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) = -0.514975446374E-01 A.U. after 14 cycles Convg = 0.2249D-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 6 0.000060195 0.000032196 0.000134476 2 6 -0.000208404 -0.000296695 -0.000288193 3 6 0.000128544 -0.000077912 -0.000427165 4 6 0.000018200 -0.000053046 0.000106175 5 6 0.000000307 -0.000187281 0.000046381 6 6 0.000049999 0.000310354 0.000118804 7 8 -0.000440180 -0.001293039 0.000776155 8 6 -0.000054323 0.000190228 0.000145639 9 6 0.000492418 0.000069582 0.000377185 10 6 0.000066089 0.000054313 -0.000085347 11 6 -0.000633004 0.000418033 -0.000467106 12 8 0.000301648 0.000844946 -0.000459984 13 8 0.000055488 0.000053938 -0.000016435 14 1 0.000083895 -0.000130251 0.000056907 15 1 0.000081173 0.000035985 -0.000001789 16 1 0.000034385 -0.000009558 -0.000013253 17 1 -0.000015450 -0.000058185 -0.000009665 18 1 -0.000014818 0.000070682 -0.000000644 19 1 0.000016375 -0.000026030 0.000040862 20 1 0.000016146 0.000078329 0.000086852 21 1 -0.000025432 0.000019748 -0.000074591 22 1 0.000004764 -0.000005966 -0.000023679 23 1 -0.000018015 -0.000040373 -0.000021586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293039 RMS 0.000280467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001162202 RMS 0.000157393 Search for a saddle point. Step number 38 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 18 27 28 29 30 31 32 33 36 37 38 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07519 -0.00643 0.00457 0.00763 0.01000 Eigenvalues --- 0.01366 0.01460 0.01640 0.01831 0.02314 Eigenvalues --- 0.02559 0.02861 0.03173 0.03384 0.03684 Eigenvalues --- 0.03796 0.03891 0.03909 0.03962 0.04151 Eigenvalues --- 0.04370 0.04666 0.04939 0.05118 0.05968 Eigenvalues --- 0.06743 0.07081 0.07343 0.07407 0.08224 Eigenvalues --- 0.08492 0.08933 0.09775 0.10491 0.11851 Eigenvalues --- 0.12790 0.13614 0.16771 0.18692 0.23194 Eigenvalues --- 0.27715 0.29599 0.33202 0.33614 0.35584 Eigenvalues --- 0.39178 0.39622 0.39726 0.40119 0.40189 Eigenvalues --- 0.40390 0.40593 0.40910 0.43425 0.44625 Eigenvalues --- 0.45334 0.47844 0.51567 0.55534 0.65203 Eigenvalues --- 0.86459 0.94854 1.15603 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 -0.56732 -0.54811 0.17718 -0.17033 -0.16953 D20 D71 R9 D79 R5 1 0.13075 0.12649 0.12093 0.12036 0.11913 RFO step: Lambda0=1.854043693D-06 Lambda=-6.43991316D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07028300 RMS(Int)= 0.00245666 Iteration 2 RMS(Cart)= 0.00320545 RMS(Int)= 0.00064095 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00064094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81705 -0.00014 0.00000 -0.00583 -0.00623 2.81082 R2 2.87805 0.00003 0.00000 -0.00113 -0.00152 2.87652 R3 2.12792 0.00000 0.00000 0.00111 0.00111 2.12903 R4 2.12122 -0.00001 0.00000 -0.00150 -0.00150 2.11971 R5 2.63167 0.00009 0.00000 0.01458 0.01508 2.64675 R6 4.08907 0.00019 0.00000 -0.06088 -0.06110 4.02797 R7 2.08322 -0.00001 0.00000 -0.00026 -0.00026 2.08296 R8 2.81645 0.00002 0.00000 0.00193 0.00205 2.81851 R9 2.63213 -0.00004 0.00000 0.00743 0.00752 2.63965 R10 4.08775 0.00023 0.00000 -0.01756 -0.01746 4.07029 R11 2.08306 0.00004 0.00000 -0.00010 -0.00010 2.08297 R12 2.12815 0.00000 0.00000 -0.00096 -0.00096 2.12719 R13 2.12096 -0.00001 0.00000 0.00099 0.00099 2.12194 R14 2.64066 0.00029 0.00000 -0.00476 -0.00415 2.63651 R15 2.07993 0.00001 0.00000 -0.00029 -0.00029 2.07963 R16 2.07986 0.00001 0.00000 0.00028 0.00028 2.08014 R17 2.66392 -0.00045 0.00000 -0.02097 -0.02081 2.64312 R18 2.65991 0.00116 0.00000 0.03941 0.03970 2.69960 R19 2.66078 0.00028 0.00000 0.01801 0.01743 2.67822 R20 2.81457 -0.00019 0.00000 -0.00687 -0.00705 2.80752 R21 2.06539 -0.00002 0.00000 0.00017 0.00017 2.06556 R22 2.81530 -0.00038 0.00000 -0.00943 -0.00942 2.80588 R23 2.06522 -0.00002 0.00000 0.00131 0.00131 2.06653 R24 2.30637 -0.00004 0.00000 0.00208 0.00208 2.30845 R25 2.30610 0.00092 0.00000 0.00823 0.00823 2.31432 A1 1.98228 0.00003 0.00000 -0.00095 -0.00444 1.97784 A2 1.87600 -0.00002 0.00000 -0.00661 -0.00549 1.87051 A3 1.92094 -0.00003 0.00000 0.00486 0.00584 1.92678 A4 1.90390 -0.00002 0.00000 -0.00251 -0.00153 1.90237 A5 1.91838 0.00003 0.00000 0.00251 0.00356 1.92194 A6 1.85763 0.00000 0.00000 0.00265 0.00214 1.85977 A7 2.09445 0.00000 0.00000 -0.01613 -0.01685 2.07760 A8 1.65453 -0.00004 0.00000 0.01801 0.01726 1.67179 A9 2.02817 0.00000 0.00000 0.00748 0.00784 2.03601 A10 1.68714 0.00001 0.00000 0.00678 0.00673 1.69387 A11 2.09369 0.00002 0.00000 -0.00238 -0.00236 2.09133 A12 1.71254 -0.00003 0.00000 0.00371 0.00427 1.71681 A13 2.09181 -0.00003 0.00000 0.00942 0.00831 2.10012 A14 1.65717 -0.00006 0.00000 -0.00745 -0.00767 1.64950 A15 2.02992 0.00001 0.00000 -0.00012 0.00019 2.03011 A16 1.68922 0.00002 0.00000 -0.02610 -0.02629 1.66293 A17 2.09406 0.00003 0.00000 0.00145 0.00183 2.09590 A18 1.70909 0.00001 0.00000 0.00655 0.00701 1.71609 A19 1.98143 0.00007 0.00000 0.00828 0.00549 1.98691 A20 1.90332 -0.00001 0.00000 0.00028 0.00132 1.90464 A21 1.91939 -0.00002 0.00000 -0.00426 -0.00369 1.91570 A22 1.87494 -0.00003 0.00000 0.00445 0.00510 1.88004 A23 1.92194 -0.00002 0.00000 -0.00800 -0.00697 1.91497 A24 1.85815 0.00001 0.00000 -0.00100 -0.00141 1.85674 A25 2.06364 -0.00002 0.00000 -0.00402 -0.00469 2.05895 A26 2.10723 -0.00001 0.00000 -0.00236 -0.00204 2.10519 A27 2.09955 0.00003 0.00000 0.00440 0.00463 2.10418 A28 2.06281 -0.00001 0.00000 0.00750 0.00645 2.06925 A29 2.10746 0.00000 0.00000 -0.00649 -0.00599 2.10147 A30 2.10000 0.00001 0.00000 -0.00089 -0.00036 2.09964 A31 1.88377 0.00021 0.00000 0.00958 0.00958 1.89335 A32 1.87550 0.00001 0.00000 0.02345 0.02160 1.89710 A33 1.74910 -0.00007 0.00000 -0.02868 -0.02803 1.72106 A34 1.54484 0.00000 0.00000 0.01932 0.02025 1.56509 A35 1.86778 0.00009 0.00000 -0.00312 -0.00271 1.86506 A36 2.20088 0.00005 0.00000 -0.00574 -0.00621 2.19467 A37 2.10435 -0.00012 0.00000 0.00011 0.00011 2.10445 A38 1.87940 -0.00005 0.00000 -0.01793 -0.02039 1.85901 A39 1.74278 -0.00008 0.00000 0.05868 0.06007 1.80285 A40 1.54574 0.00005 0.00000 -0.01342 -0.01306 1.53268 A41 1.86664 0.00020 0.00000 0.00932 0.00929 1.87593 A42 2.20182 -0.00004 0.00000 -0.00948 -0.00950 2.19232 A43 2.10507 -0.00013 0.00000 -0.01122 -0.01133 2.09375 A44 1.90253 -0.00004 0.00000 0.00369 0.00325 1.90578 A45 2.02861 -0.00006 0.00000 -0.00553 -0.00531 2.02330 A46 2.35201 0.00010 0.00000 0.00186 0.00208 2.35409 A47 1.90400 -0.00046 0.00000 -0.01931 -0.01945 1.88455 A48 2.02639 0.00071 0.00000 0.02928 0.02934 2.05573 A49 2.35275 -0.00025 0.00000 -0.01003 -0.00998 2.34277 D1 -0.55182 0.00003 0.00000 -0.11013 -0.10981 -0.66162 D2 1.20299 0.00003 0.00000 -0.09444 -0.09512 1.10787 D3 2.97445 -0.00002 0.00000 -0.07950 -0.07960 2.89485 D4 1.55595 0.00002 0.00000 -0.11849 -0.11824 1.43770 D5 -2.97243 0.00001 0.00000 -0.10279 -0.10355 -3.07599 D6 -1.20097 -0.00004 0.00000 -0.08786 -0.08803 -1.28901 D7 -2.71101 -0.00001 0.00000 -0.11646 -0.11571 -2.82673 D8 -0.95621 -0.00001 0.00000 -0.10077 -0.10102 -1.05723 D9 0.81525 -0.00006 0.00000 -0.08584 -0.08550 0.72975 D10 -0.01326 0.00000 0.00000 0.14568 0.14588 0.13262 D11 2.07643 0.00000 0.00000 0.15686 0.15689 2.23332 D12 -2.17531 -0.00001 0.00000 0.15340 0.15386 -2.02144 D13 -2.10525 0.00002 0.00000 0.15646 0.15674 -1.94851 D14 -0.01557 0.00002 0.00000 0.16764 0.16775 0.15219 D15 2.01589 0.00001 0.00000 0.16418 0.16473 2.18061 D16 2.14733 0.00001 0.00000 0.15329 0.15303 2.30036 D17 -2.04617 0.00001 0.00000 0.16447 0.16404 -1.88212 D18 -0.01471 0.00000 0.00000 0.16101 0.16102 0.14630 D19 0.58483 -0.00003 0.00000 0.02230 0.02195 0.60678 D20 -2.72732 -0.00001 0.00000 0.00963 0.00908 -2.71824 D21 -1.15144 0.00001 0.00000 0.00050 0.00147 -1.14996 D22 1.81959 0.00003 0.00000 -0.01217 -0.01139 1.80820 D23 -2.95589 0.00003 0.00000 -0.00748 -0.00714 -2.96302 D24 0.01515 0.00004 0.00000 -0.02015 -0.02000 -0.00486 D25 -1.10106 -0.00001 0.00000 -0.07345 -0.07300 -1.17405 D26 -3.04912 -0.00009 0.00000 -0.06575 -0.06498 -3.11410 D27 1.12543 0.00004 0.00000 -0.06740 -0.06655 1.05888 D28 1.01078 -0.00001 0.00000 -0.08540 -0.08567 0.92512 D29 -0.93728 -0.00009 0.00000 -0.07771 -0.07765 -1.01494 D30 -3.04592 0.00004 0.00000 -0.07936 -0.07922 -3.12514 D31 3.13378 0.00000 0.00000 -0.08540 -0.08548 3.04829 D32 1.18571 -0.00007 0.00000 -0.07771 -0.07747 1.10824 D33 -0.92292 0.00005 0.00000 -0.07936 -0.07904 -1.00196 D34 0.57274 -0.00005 0.00000 -0.11545 -0.11530 0.45744 D35 -1.53301 -0.00006 0.00000 -0.12403 -0.12401 -1.65702 D36 2.73340 -0.00004 0.00000 -0.12113 -0.12151 2.61190 D37 -1.18557 -0.00004 0.00000 -0.08230 -0.08144 -1.26701 D38 2.99186 -0.00005 0.00000 -0.09088 -0.09015 2.90171 D39 0.97509 -0.00003 0.00000 -0.08798 -0.08765 0.88744 D40 -2.95482 -0.00002 0.00000 -0.08579 -0.08540 -3.04022 D41 1.22261 -0.00003 0.00000 -0.09438 -0.09411 1.12850 D42 -0.79416 0.00000 0.00000 -0.09148 -0.09161 -0.88577 D43 -0.59092 0.00010 0.00000 0.02848 0.02878 -0.56213 D44 2.72214 0.00004 0.00000 0.02773 0.02814 2.75027 D45 1.14913 0.00004 0.00000 0.00607 0.00558 1.15471 D46 -1.82100 -0.00002 0.00000 0.00533 0.00493 -1.81607 D47 2.95088 0.00007 0.00000 -0.00201 -0.00195 2.94892 D48 -0.01925 0.00001 0.00000 -0.00276 -0.00260 -0.02185 D49 1.11219 -0.00008 0.00000 -0.08536 -0.08530 1.02689 D50 3.05765 0.00010 0.00000 -0.05664 -0.05712 3.00053 D51 -1.11647 -0.00004 0.00000 -0.06620 -0.06653 -1.18299 D52 -0.99780 -0.00004 0.00000 -0.08907 -0.08823 -1.08604 D53 0.94766 0.00013 0.00000 -0.06036 -0.06005 0.88761 D54 3.05672 0.00000 0.00000 -0.06991 -0.06946 2.98727 D55 -3.12090 -0.00008 0.00000 -0.08587 -0.08550 3.07679 D56 -1.17544 0.00009 0.00000 -0.05716 -0.05732 -1.23275 D57 0.93363 -0.00004 0.00000 -0.06671 -0.06672 0.86691 D58 -0.00073 -0.00002 0.00000 0.01911 0.01913 0.01840 D59 2.97016 0.00004 0.00000 0.01928 0.01920 2.98936 D60 -2.97254 -0.00004 0.00000 0.03240 0.03266 -2.93988 D61 -0.00165 0.00002 0.00000 0.03257 0.03273 0.03108 D62 0.00966 -0.00003 0.00000 -0.00726 -0.00764 0.00201 D63 -3.12382 -0.00002 0.00000 -0.00942 -0.00988 -3.13369 D64 -0.01056 0.00003 0.00000 0.01655 0.01684 0.00629 D65 3.12316 0.00002 0.00000 0.00936 0.00969 3.13285 D66 -0.00741 0.00001 0.00000 0.10131 0.10187 0.09446 D67 -1.86716 0.00004 0.00000 0.03859 0.03872 -1.82844 D68 1.76511 0.00001 0.00000 0.06446 0.06433 1.82944 D69 1.85832 -0.00003 0.00000 0.07739 0.07794 1.93626 D70 -0.00143 0.00000 0.00000 0.01467 0.01479 0.01336 D71 -2.65235 -0.00002 0.00000 0.04055 0.04039 -2.61195 D72 -1.77515 -0.00002 0.00000 0.05952 0.06042 -1.71473 D73 2.64829 0.00001 0.00000 -0.00320 -0.00273 2.64556 D74 -0.00263 -0.00001 0.00000 0.02268 0.02287 0.02024 D75 1.94906 0.00003 0.00000 0.00792 0.00669 1.95575 D76 -1.20279 0.00002 0.00000 0.01060 0.00948 -1.19331 D77 -0.00500 0.00001 0.00000 -0.00518 -0.00487 -0.00987 D78 3.12633 0.00001 0.00000 -0.00249 -0.00208 3.12426 D79 -2.68744 -0.00005 0.00000 0.01341 0.01364 -2.67379 D80 0.44390 -0.00005 0.00000 0.01610 0.01644 0.46033 D81 -1.94800 0.00000 0.00000 -0.02664 -0.02578 -1.97378 D82 1.20357 0.00001 0.00000 -0.01778 -0.01719 1.18637 D83 0.00743 -0.00002 0.00000 -0.01988 -0.01991 -0.01248 D84 -3.12419 -0.00002 0.00000 -0.01103 -0.01133 -3.13552 D85 2.69110 0.00002 0.00000 -0.04390 -0.04364 2.64746 D86 -0.44052 0.00003 0.00000 -0.03504 -0.03506 -0.47558 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.306098 0.001800 NO RMS Displacement 0.070330 0.001200 NO Predicted change in Energy=-1.956967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.337659 0.976085 -0.181144 2 6 0 -3.167153 0.347295 0.487410 3 6 0 -2.551828 2.624897 -0.866133 4 6 0 -4.007849 2.301861 -0.852417 5 6 0 -1.908422 0.436074 -0.120368 6 6 0 -1.601895 1.601688 -0.823157 7 8 0 -0.576922 2.163056 2.331108 8 6 0 -2.876990 1.900341 1.918211 9 6 0 -2.457579 3.071331 1.238891 10 6 0 -1.680726 1.349002 2.605385 11 6 0 -1.003078 3.235032 1.488452 12 8 0 -0.165791 4.061798 1.148939 13 8 0 -1.468701 0.387453 3.328379 14 1 0 -3.879412 1.715490 2.312845 15 1 0 -3.079368 3.948226 1.038115 16 1 0 -4.704087 0.250952 -0.961668 17 1 0 -5.178441 1.111857 0.548838 18 1 0 -4.362396 2.272818 -1.920388 19 1 0 -4.575421 3.131952 -0.352740 20 1 0 -3.381238 -0.477238 1.186892 21 1 0 -2.275560 3.619479 -1.252730 22 1 0 -0.579632 1.774661 -1.192940 23 1 0 -1.127287 -0.307996 0.097054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487422 0.000000 3 C 2.525269 2.719959 0.000000 4 C 1.522191 2.514406 1.491489 0.000000 5 C 2.489276 1.400599 2.400226 2.902525 0.000000 6 C 2.878882 2.396063 1.396844 2.505935 1.395180 7 O 4.675837 3.661353 3.786278 4.682453 3.281021 8 C 2.719391 2.131510 2.895390 3.019344 2.690354 9 C 3.152976 2.913519 2.153907 2.714589 3.015583 10 C 3.868217 2.774653 3.799759 4.275493 2.883576 11 C 4.360026 3.744908 2.883568 3.921624 3.352927 12 O 5.356792 4.821133 3.437786 4.675919 4.218267 13 O 4.571012 3.310205 4.875782 5.252741 3.477007 14 H 2.641342 2.389871 3.563061 3.221678 3.382637 15 H 3.450146 3.643856 2.378163 2.673333 3.879228 16 H 1.126635 2.114539 3.205770 2.168620 2.925371 17 H 1.121705 2.152582 3.345225 2.179429 3.405516 18 H 2.169585 3.306620 2.124516 1.125659 3.554671 19 H 2.175716 3.231623 2.148397 1.122883 3.799294 20 H 2.213235 1.102253 3.811309 3.503543 2.170773 21 H 3.519671 3.811851 1.102258 2.212960 3.398691 22 H 3.972936 3.399443 2.172386 3.485193 2.169772 23 H 3.468825 2.177805 3.399839 4.001311 1.100493 6 7 8 9 10 6 C 0.000000 7 O 3.363792 0.000000 8 C 3.038118 2.351557 0.000000 9 C 2.672843 2.356856 1.417251 0.000000 10 C 3.438745 1.398677 1.485676 2.331786 0.000000 11 C 2.893084 1.428569 2.340436 1.484807 2.294310 12 O 3.464636 2.274153 3.551659 2.498281 3.431549 13 O 4.327513 2.223193 2.502136 3.542181 1.221577 14 H 3.877440 3.332730 1.093048 2.239038 2.248136 15 H 3.339686 3.334801 2.238160 1.093562 3.341931 16 H 3.386335 5.615337 3.788465 4.224192 4.803154 17 H 3.861863 5.045343 2.791695 3.423274 4.064435 18 H 3.045438 5.693600 4.132796 3.774519 5.341106 19 H 3.377107 4.912208 3.091722 2.649947 4.506514 20 H 3.395334 4.018032 2.538104 3.667178 2.870369 21 H 2.170215 4.224977 3.656777 2.557688 4.515965 22 H 1.100764 3.545388 3.869485 3.334943 3.977546 23 H 2.172311 3.376388 3.354821 3.807009 3.056740 11 12 13 14 15 11 C 0.000000 12 O 1.224688 0.000000 13 O 3.422111 4.466358 0.000000 14 H 3.355880 4.544317 2.933687 0.000000 15 H 2.241078 2.917895 4.529754 2.692604 0.000000 16 H 5.348392 6.290734 5.375022 3.680679 4.506515 17 H 4.777490 5.847130 4.691778 2.272349 3.562371 18 H 4.881707 5.498427 6.283122 4.296993 3.633991 19 H 4.020230 4.750209 5.543881 3.097762 2.199762 20 H 4.418997 5.562678 2.998576 2.514758 4.438242 21 H 3.046488 3.227194 5.664236 4.348659 2.449929 22 H 3.082508 3.299494 4.812185 4.814829 3.993830 23 H 3.808472 4.596306 3.322902 4.071660 4.776153 16 17 18 19 20 16 H 0.000000 17 H 1.802164 0.000000 18 H 2.263590 2.847953 0.000000 19 H 2.947458 2.292871 1.800281 0.000000 20 H 2.626118 2.482393 4.263879 4.101559 0.000000 21 H 4.162864 4.237987 2.571798 2.517345 4.894626 22 H 4.402988 4.962070 3.884153 4.302848 4.310875 23 H 3.771845 4.316473 4.603977 4.891338 2.509320 21 22 23 21 H 0.000000 22 H 2.506611 0.000000 23 H 4.308770 2.510272 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408304 0.804474 -0.441771 2 6 0 -1.265382 1.334236 0.349118 3 6 0 -1.341460 -1.382235 0.234346 4 6 0 -2.389950 -0.710685 -0.586767 5 6 0 -0.816084 0.612235 1.462008 6 6 0 -0.867826 -0.780723 1.402691 7 8 0 2.161710 0.053973 0.202570 8 6 0 0.249408 0.694174 -1.007003 9 6 0 0.292270 -0.722427 -1.004563 10 6 0 1.438497 1.162557 -0.249430 11 6 0 1.492953 -1.131044 -0.232525 12 8 0 1.990987 -2.209590 0.065069 13 8 0 1.899106 2.255763 0.042101 14 1 0 -0.194092 1.318242 -1.787132 15 1 0 -0.097693 -1.372630 -1.792625 16 1 0 -3.352238 1.110436 0.091784 17 1 0 -2.441564 1.288479 -1.453133 18 1 0 -3.388592 -1.123516 -0.271503 19 1 0 -2.259781 -0.987121 -1.667279 20 1 0 -1.084637 2.419995 0.290625 21 1 0 -1.225752 -2.468315 0.085968 22 1 0 -0.395690 -1.388051 2.190042 23 1 0 -0.279111 1.117945 2.278710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543368 0.8611045 0.6493691 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 468.6219799814 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) = -0.505137859434E-01 A.U. after 15 cycles Convg = 0.5881D-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 6 -0.001399576 -0.000113696 -0.002055170 2 6 0.004687684 0.002947632 0.002834334 3 6 0.000346181 -0.000691526 0.007116546 4 6 -0.000096322 0.001000803 -0.001697354 5 6 -0.000818091 0.002928558 -0.000548054 6 6 0.000410153 -0.003013594 0.000048232 7 8 0.007604796 0.016929072 -0.010559987 8 6 -0.000842374 -0.000963336 -0.004196870 9 6 -0.005392048 -0.001665260 -0.004310741 10 6 -0.001494098 -0.000683009 0.001409205 11 6 0.005776572 -0.003877077 0.005159220 12 8 -0.006154602 -0.012334085 0.006435825 13 8 -0.000958873 -0.001266566 0.000548033 14 1 -0.000209865 0.001025975 0.000604895 15 1 -0.000181975 0.000452808 0.001199193 16 1 -0.000591600 0.000086590 -0.000001742 17 1 0.000059924 0.000391659 0.000208497 18 1 0.000000662 -0.000264010 -0.000097815 19 1 -0.000275758 0.000220594 -0.000286638 20 1 -0.000026212 -0.000204158 0.000020896 21 1 -0.000024241 -0.000451223 -0.000623671 22 1 -0.000085215 -0.000109054 -0.000333882 23 1 -0.000335122 -0.000347095 -0.000872951 ------------------------------------------------------------------- Cartesian Forces: Max 0.016929072 RMS 0.003738065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015188088 RMS 0.002128640 Search for a saddle point. Step number 39 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 15 17 29 34 35 36 38 39 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07600 -0.00021 0.00149 0.00614 0.00957 Eigenvalues --- 0.01366 0.01462 0.01642 0.01817 0.02328 Eigenvalues --- 0.02550 0.02868 0.03158 0.03391 0.03702 Eigenvalues --- 0.03827 0.03913 0.03930 0.03999 0.04215 Eigenvalues --- 0.04396 0.04676 0.04947 0.05124 0.06033 Eigenvalues --- 0.06715 0.07062 0.07397 0.07429 0.08226 Eigenvalues --- 0.08490 0.08944 0.09782 0.10501 0.11848 Eigenvalues --- 0.12913 0.13725 0.16870 0.18699 0.23198 Eigenvalues --- 0.29256 0.29738 0.33309 0.33740 0.35638 Eigenvalues --- 0.39210 0.39641 0.39727 0.40119 0.40192 Eigenvalues --- 0.40390 0.40603 0.40915 0.43439 0.44663 Eigenvalues --- 0.45435 0.47916 0.51807 0.55591 0.65200 Eigenvalues --- 0.86795 0.94921 1.16160 Eigenvectors required to have negative eigenvalues: R6 R10 D73 R19 R14 1 0.58223 0.53989 0.17716 -0.17552 0.16916 D79 D71 D80 D20 R5 1 -0.13197 -0.13109 -0.12631 -0.12033 -0.11761 RFO step: Lambda0=3.194276253D-04 Lambda=-1.97101985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06920860 RMS(Int)= 0.00282108 Iteration 2 RMS(Cart)= 0.00364799 RMS(Int)= 0.00073475 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00073467 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81082 0.00249 0.00000 0.01298 0.01292 2.82374 R2 2.87652 -0.00040 0.00000 0.00114 0.00132 2.87785 R3 2.12903 0.00014 0.00000 0.00039 0.00039 2.12942 R4 2.11971 0.00014 0.00000 -0.00122 -0.00122 2.11850 R5 2.64675 -0.00151 0.00000 -0.01890 -0.01862 2.62813 R6 4.02797 -0.00237 0.00000 -0.02752 -0.02750 4.00047 R7 2.08296 0.00017 0.00000 0.00189 0.00189 2.08485 R8 2.81851 -0.00018 0.00000 -0.00376 -0.00350 2.81501 R9 2.63965 0.00017 0.00000 -0.01666 -0.01694 2.62271 R10 4.07029 -0.00250 0.00000 0.16016 0.16002 4.23032 R11 2.08297 -0.00019 0.00000 -0.00083 -0.00083 2.08214 R12 2.12719 0.00010 0.00000 -0.00122 -0.00122 2.12597 R13 2.12194 0.00017 0.00000 0.00178 0.00178 2.12372 R14 2.63651 -0.00378 0.00000 0.01946 0.01944 2.65594 R15 2.07963 -0.00018 0.00000 0.00037 0.00037 2.08000 R16 2.08014 0.00002 0.00000 0.00024 0.00024 2.08038 R17 2.64312 0.00651 0.00000 0.03712 0.03696 2.68007 R18 2.69960 -0.01519 0.00000 -0.05322 -0.05282 2.64679 R19 2.67822 -0.00429 0.00000 -0.03365 -0.03398 2.64423 R20 2.80752 0.00238 0.00000 0.02048 0.02007 2.82759 R21 2.06556 0.00024 0.00000 0.00604 0.00604 2.07160 R22 2.80588 0.00173 0.00000 -0.00236 -0.00202 2.80386 R23 2.06653 0.00025 0.00000 -0.00254 -0.00254 2.06399 R24 2.30845 0.00115 0.00000 -0.00228 -0.00228 2.30616 R25 2.31432 -0.01432 0.00000 -0.01693 -0.01693 2.29739 A1 1.97784 -0.00080 0.00000 0.00261 0.00126 1.97910 A2 1.87051 0.00043 0.00000 -0.01621 -0.01580 1.85471 A3 1.92678 0.00035 0.00000 0.01298 0.01345 1.94023 A4 1.90237 0.00023 0.00000 0.00732 0.00803 1.91039 A5 1.92194 -0.00001 0.00000 -0.00960 -0.00954 1.91240 A6 1.85977 -0.00016 0.00000 0.00280 0.00265 1.86243 A7 2.07760 -0.00006 0.00000 0.00021 0.00003 2.07763 A8 1.67179 -0.00010 0.00000 0.04635 0.04524 1.71704 A9 2.03601 0.00010 0.00000 -0.00328 -0.00424 2.03177 A10 1.69387 0.00058 0.00000 -0.01599 -0.01605 1.67782 A11 2.09133 -0.00025 0.00000 -0.01924 -0.01962 2.07171 A12 1.71681 0.00000 0.00000 0.02455 0.02532 1.74213 A13 2.10012 0.00081 0.00000 0.02741 0.02675 2.12687 A14 1.64950 -0.00003 0.00000 -0.06098 -0.06150 1.58800 A15 2.03011 -0.00062 0.00000 0.00217 0.00094 2.03104 A16 1.66293 0.00048 0.00000 0.00546 0.00577 1.66870 A17 2.09590 -0.00048 0.00000 -0.00614 -0.00669 2.08921 A18 1.71609 0.00039 0.00000 -0.01033 -0.00956 1.70654 A19 1.98691 -0.00091 0.00000 -0.01325 -0.01377 1.97315 A20 1.90464 0.00020 0.00000 0.00596 0.00666 1.91130 A21 1.91570 0.00029 0.00000 0.00151 0.00105 1.91675 A22 1.88004 0.00045 0.00000 0.01970 0.01987 1.89992 A23 1.91497 0.00021 0.00000 -0.00542 -0.00530 1.90967 A24 1.85674 -0.00019 0.00000 -0.00784 -0.00789 1.84885 A25 2.05895 0.00060 0.00000 -0.00017 -0.00026 2.05869 A26 2.10519 -0.00017 0.00000 -0.00102 -0.00134 2.10385 A27 2.10418 -0.00043 0.00000 -0.00627 -0.00684 2.09734 A28 2.06925 -0.00038 0.00000 -0.00529 -0.00571 2.06355 A29 2.10147 0.00024 0.00000 0.00569 0.00582 2.10729 A30 2.09964 0.00010 0.00000 0.00099 0.00118 2.10082 A31 1.89335 -0.00311 0.00000 -0.01502 -0.01768 1.87566 A32 1.89710 -0.00010 0.00000 0.00623 0.00427 1.90137 A33 1.72106 0.00065 0.00000 0.04242 0.04302 1.76409 A34 1.56509 0.00032 0.00000 0.00504 0.00627 1.57136 A35 1.86506 -0.00127 0.00000 -0.00500 -0.00593 1.85914 A36 2.19467 0.00003 0.00000 -0.00583 -0.00604 2.18863 A37 2.10445 0.00089 0.00000 -0.01583 -0.01599 2.08846 A38 1.85901 0.00060 0.00000 -0.00287 -0.00571 1.85330 A39 1.80285 0.00034 0.00000 -0.02353 -0.02123 1.78162 A40 1.53268 0.00009 0.00000 0.00283 0.00342 1.53610 A41 1.87593 -0.00206 0.00000 0.00207 0.00147 1.87740 A42 2.19232 0.00078 0.00000 -0.00457 -0.00400 2.18832 A43 2.09375 0.00087 0.00000 0.01416 0.01400 2.10775 A44 1.90578 -0.00005 0.00000 -0.00558 -0.00804 1.89774 A45 2.02330 0.00143 0.00000 0.01251 0.01361 2.03690 A46 2.35409 -0.00138 0.00000 -0.00679 -0.00567 2.34842 A47 1.88455 0.00649 0.00000 0.02370 0.02234 1.90689 A48 2.05573 -0.00919 0.00000 -0.04602 -0.04536 2.01037 A49 2.34277 0.00270 0.00000 0.02245 0.02312 2.36589 D1 -0.66162 -0.00051 0.00000 -0.03481 -0.03516 -0.69678 D2 1.10787 0.00010 0.00000 -0.02618 -0.02711 1.08076 D3 2.89485 0.00007 0.00000 0.02594 0.02551 2.92036 D4 1.43770 -0.00042 0.00000 -0.03510 -0.03509 1.40261 D5 -3.07599 0.00019 0.00000 -0.02648 -0.02705 -3.10304 D6 -1.28901 0.00016 0.00000 0.02564 0.02557 -1.26343 D7 -2.82673 -0.00018 0.00000 -0.03411 -0.03394 -2.86067 D8 -1.05723 0.00043 0.00000 -0.02548 -0.02590 -1.08313 D9 0.72975 0.00040 0.00000 0.02664 0.02673 0.75647 D10 0.13262 -0.00015 0.00000 0.07576 0.07570 0.20832 D11 2.23332 -0.00004 0.00000 0.09644 0.09667 2.32999 D12 -2.02144 0.00001 0.00000 0.09127 0.09158 -1.92986 D13 -1.94851 -0.00034 0.00000 0.08952 0.08933 -1.85919 D14 0.15219 -0.00022 0.00000 0.11019 0.11030 0.26249 D15 2.18061 -0.00018 0.00000 0.10502 0.10521 2.28582 D16 2.30036 -0.00028 0.00000 0.08735 0.08693 2.38729 D17 -1.88212 -0.00016 0.00000 0.10802 0.10790 -1.77422 D18 0.14630 -0.00012 0.00000 0.10285 0.10281 0.24911 D19 0.60678 0.00075 0.00000 -0.02359 -0.02360 0.58317 D20 -2.71824 0.00070 0.00000 -0.06976 -0.07006 -2.78830 D21 -1.14996 0.00054 0.00000 -0.06831 -0.06695 -1.21691 D22 1.80820 0.00049 0.00000 -0.11449 -0.11340 1.69480 D23 -2.96302 0.00024 0.00000 -0.08226 -0.08182 -3.04485 D24 -0.00486 0.00019 0.00000 -0.12843 -0.12828 -0.13314 D25 -1.17405 -0.00017 0.00000 0.09712 0.09782 -1.07623 D26 -3.11410 0.00098 0.00000 0.08289 0.08428 -3.02982 D27 1.05888 -0.00003 0.00000 0.09452 0.09506 1.15394 D28 0.92512 -0.00013 0.00000 0.10368 0.10381 1.02893 D29 -1.01494 0.00102 0.00000 0.08945 0.09028 -0.92466 D30 -3.12514 0.00001 0.00000 0.10108 0.10105 -3.02409 D31 3.04829 -0.00025 0.00000 0.08552 0.08517 3.13346 D32 1.10824 0.00090 0.00000 0.07129 0.07163 1.17987 D33 -1.00196 -0.00011 0.00000 0.08292 0.08241 -0.91955 D34 0.45744 0.00075 0.00000 -0.06851 -0.06857 0.38887 D35 -1.65702 0.00077 0.00000 -0.08155 -0.08217 -1.73920 D36 2.61190 0.00064 0.00000 -0.08024 -0.08090 2.53099 D37 -1.26701 0.00007 0.00000 -0.04273 -0.04104 -1.30805 D38 2.90171 0.00008 0.00000 -0.05577 -0.05465 2.84706 D39 0.88744 -0.00005 0.00000 -0.05446 -0.05338 0.83407 D40 -3.04022 -0.00025 0.00000 0.00033 0.00109 -3.03913 D41 1.12850 -0.00024 0.00000 -0.01272 -0.01251 1.11599 D42 -0.88577 -0.00037 0.00000 -0.01140 -0.01124 -0.89701 D43 -0.56213 -0.00116 0.00000 0.01345 0.01368 -0.54846 D44 2.75027 -0.00092 0.00000 0.00420 0.00484 2.75511 D45 1.15471 -0.00076 0.00000 -0.04982 -0.05088 1.10382 D46 -1.81607 -0.00052 0.00000 -0.05907 -0.05972 -1.87580 D47 2.94892 -0.00011 0.00000 -0.06001 -0.06010 2.88882 D48 -0.02185 0.00013 0.00000 -0.06927 -0.06894 -0.09080 D49 1.02689 0.00159 0.00000 0.10818 0.10824 1.13513 D50 3.00053 -0.00032 0.00000 0.09943 0.09900 3.09953 D51 -1.18299 0.00063 0.00000 0.11254 0.11229 -1.07070 D52 -1.08604 0.00070 0.00000 0.08903 0.08922 -0.99682 D53 0.88761 -0.00121 0.00000 0.08027 0.07997 0.96758 D54 2.98727 -0.00026 0.00000 0.09339 0.09327 3.08054 D55 3.07679 0.00101 0.00000 0.09615 0.09670 -3.10970 D56 -1.23275 -0.00090 0.00000 0.08739 0.08745 -1.14530 D57 0.86691 0.00005 0.00000 0.10051 0.10075 0.96766 D58 0.01840 -0.00013 0.00000 0.02668 0.02722 0.04561 D59 2.98936 -0.00036 0.00000 0.03640 0.03650 3.02585 D60 -2.93988 -0.00011 0.00000 0.07225 0.07289 -2.86699 D61 0.03108 -0.00033 0.00000 0.08197 0.08217 0.11326 D62 0.00201 0.00044 0.00000 -0.12288 -0.12261 -0.12060 D63 -3.13369 0.00023 0.00000 -0.14259 -0.14315 3.00634 D64 0.00629 -0.00036 0.00000 0.10333 0.10394 0.11023 D65 3.13285 -0.00017 0.00000 0.11092 0.11097 -3.03937 D66 0.09446 -0.00030 0.00000 -0.10524 -0.10445 -0.00999 D67 -1.82844 -0.00007 0.00000 -0.07818 -0.07856 -1.90700 D68 1.82944 0.00060 0.00000 -0.10570 -0.10608 1.72335 D69 1.93626 -0.00016 0.00000 -0.05685 -0.05646 1.87980 D70 0.01336 0.00007 0.00000 -0.02979 -0.03057 -0.01721 D71 -2.61195 0.00074 0.00000 -0.05731 -0.05809 -2.67004 D72 -1.71473 -0.00067 0.00000 -0.11406 -0.11316 -1.82789 D73 2.64556 -0.00043 0.00000 -0.08700 -0.08727 2.55829 D74 0.02024 0.00024 0.00000 -0.11452 -0.11479 -0.09454 D75 1.95575 -0.00057 0.00000 0.11696 0.11511 2.07086 D76 -1.19331 -0.00029 0.00000 0.14208 0.14094 -1.05236 D77 -0.00987 -0.00034 0.00000 0.09506 0.09510 0.08523 D78 3.12426 -0.00007 0.00000 0.12017 0.12093 -3.03800 D79 -2.67379 0.00038 0.00000 0.14540 0.14463 -2.52917 D80 0.46033 0.00066 0.00000 0.17052 0.17046 0.63079 D81 -1.97378 0.00009 0.00000 -0.03078 -0.02974 -2.00352 D82 1.18637 0.00000 0.00000 -0.03929 -0.03795 1.14842 D83 -0.01248 0.00012 0.00000 -0.04349 -0.04471 -0.05719 D84 -3.13552 0.00003 0.00000 -0.05200 -0.05292 3.09475 D85 2.64746 -0.00047 0.00000 -0.02412 -0.02480 2.62266 D86 -0.47558 -0.00056 0.00000 -0.03263 -0.03301 -0.50859 Item Value Threshold Converged? Maximum Force 0.015188 0.000450 NO RMS Force 0.002129 0.000300 NO Maximum Displacement 0.305601 0.001800 NO RMS Displacement 0.069779 0.001200 NO Predicted change in Energy=-1.004009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353315 1.002513 -0.214843 2 6 0 -3.207129 0.359236 0.495980 3 6 0 -2.522797 2.576282 -0.912927 4 6 0 -3.991105 2.328836 -0.869722 5 6 0 -1.943358 0.403185 -0.082919 6 6 0 -1.602669 1.540136 -0.835651 7 8 0 -0.565574 2.309089 2.387610 8 6 0 -2.849371 1.870165 1.934941 9 6 0 -2.499703 3.052997 1.274190 10 6 0 -1.601047 1.359917 2.583194 11 6 0 -1.057420 3.295848 1.523824 12 8 0 -0.243343 4.126871 1.170728 13 8 0 -1.306984 0.345677 3.194870 14 1 0 -3.822837 1.663595 2.394775 15 1 0 -3.177392 3.882772 1.061702 16 1 0 -4.684597 0.271462 -1.005784 17 1 0 -5.225612 1.149549 0.473819 18 1 0 -4.394819 2.352123 -1.919545 19 1 0 -4.496351 3.172773 -0.326141 20 1 0 -3.454559 -0.482623 1.164727 21 1 0 -2.203561 3.563378 -1.284061 22 1 0 -0.578821 1.666982 -1.219842 23 1 0 -1.165069 -0.314649 0.217908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494261 0.000000 3 C 2.512940 2.714520 0.000000 4 C 1.522891 2.521722 1.489639 0.000000 5 C 2.486864 1.390745 2.397293 2.918982 0.000000 6 C 2.870627 2.396259 1.387878 2.515519 1.405465 7 O 4.777749 3.789195 3.846513 4.727035 3.410905 8 C 2.763374 2.116956 2.952220 3.062689 2.654176 9 C 3.139678 2.891783 2.238587 2.710174 3.028658 10 C 3.941032 2.817326 3.814713 4.309734 2.853187 11 C 4.375531 3.781719 2.933064 3.907771 3.425494 12 O 5.345399 4.840907 3.455699 4.630559 4.281066 13 O 4.619275 3.300718 4.829885 5.259118 3.339488 14 H 2.743819 2.384506 3.669332 3.335836 3.355598 15 H 3.362774 3.568785 2.456537 2.609069 3.865297 16 H 1.126841 2.108532 3.161359 2.175369 2.895413 17 H 1.121060 2.167800 3.356165 2.172517 3.411775 18 H 2.174668 3.349174 2.137286 1.125014 3.630594 19 H 2.177814 3.202182 2.143603 1.123825 3.774592 20 H 2.217342 1.103255 3.813362 3.511576 2.150582 21 H 3.510370 3.800292 1.101821 2.211579 3.390762 22 H 3.962114 3.400331 2.167964 3.493468 2.179848 23 H 3.476651 2.168284 3.388170 4.019631 1.100689 6 7 8 9 10 6 C 0.000000 7 O 3.472213 0.000000 8 C 3.056037 2.369239 0.000000 9 C 2.746788 2.352436 1.399268 0.000000 10 C 3.423592 1.418233 1.496295 2.321119 0.000000 11 C 2.991143 1.400618 2.326516 1.483737 2.272801 12 O 3.544647 2.211101 3.531023 2.501014 3.390347 13 O 4.214173 2.248631 2.508075 3.527204 1.220370 14 H 3.921739 3.320613 1.096245 2.221898 2.250349 15 H 3.401124 3.325071 2.218271 1.092218 3.341346 16 H 3.337178 5.712564 3.817298 4.208203 4.855283 17 H 3.872078 5.169437 2.881091 3.419691 4.198951 18 H 3.103265 5.763380 4.180640 3.779237 5.391131 19 H 3.361324 4.854009 3.085745 2.561642 4.487033 20 H 3.394490 4.199444 2.548547 3.663924 2.973636 21 H 2.157695 4.211580 3.694050 2.625421 4.491539 22 H 1.100889 3.664176 3.892215 3.439625 3.949977 23 H 2.177546 3.457022 3.249383 3.773330 2.930670 11 12 13 14 15 11 C 0.000000 12 O 1.215729 0.000000 13 O 3.399733 4.418813 0.000000 14 H 3.327212 4.514288 2.950690 0.000000 15 H 2.247736 2.946203 4.534299 2.668038 0.000000 16 H 5.357446 6.271054 5.390664 3.774183 4.425801 17 H 4.804470 5.845779 4.837972 2.433535 3.465735 18 H 4.887293 5.471222 6.302205 4.406200 3.565508 19 H 3.906887 4.608578 5.528295 3.183493 2.042023 20 H 4.489106 5.617774 3.069143 2.500979 4.375398 21 H 3.044573 3.191546 5.587330 4.445791 2.559876 22 H 3.226447 3.446509 4.665377 4.856862 4.107035 23 H 3.840923 4.635142 3.052617 3.964332 4.730726 16 17 18 19 20 16 H 0.000000 17 H 1.803596 0.000000 18 H 2.290869 2.804389 0.000000 19 H 2.985792 2.294601 1.795191 0.000000 20 H 2.606291 2.505588 4.293322 4.082884 0.000000 21 H 4.131547 4.248470 2.583135 2.515366 4.892001 22 H 4.341738 4.972815 3.939650 4.291054 4.310086 23 H 3.772005 4.324046 4.702304 4.853405 2.483233 21 22 23 21 H 0.000000 22 H 2.498044 0.000000 23 H 4.286428 2.517473 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450532 0.709105 -0.509328 2 6 0 -1.312256 1.344420 0.221096 3 6 0 -1.344786 -1.365313 0.378920 4 6 0 -2.371111 -0.811229 -0.547725 5 6 0 -0.843491 0.750650 1.388087 6 6 0 -0.888242 -0.651226 1.477944 7 8 0 2.235212 0.016830 0.116327 8 6 0 0.264549 0.674676 -1.022540 9 6 0 0.300066 -0.723916 -0.997432 10 6 0 1.457898 1.144511 -0.251779 11 6 0 1.511844 -1.127630 -0.242395 12 8 0 2.002413 -2.181977 0.112135 13 8 0 1.864413 2.234678 0.116437 14 1 0 -0.124439 1.285348 -1.845657 15 1 0 -0.130171 -1.381186 -1.756269 16 1 0 -3.387516 1.022463 0.032554 17 1 0 -2.533860 1.107321 -1.553960 18 1 0 -3.373838 -1.246662 -0.282033 19 1 0 -2.153242 -1.155117 -1.595225 20 1 0 -1.198140 2.434911 0.098711 21 1 0 -1.170694 -2.451862 0.323137 22 1 0 -0.429459 -1.168963 2.334346 23 1 0 -0.258581 1.333206 2.116115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2662069 0.8463143 0.6452718 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 468.0096687738 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) = -0.483668247608E-01 A.U. after 15 cycles Convg = 0.4785D-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 6 0.001397513 -0.000498068 0.000680386 2 6 -0.002646113 -0.005732376 -0.004873369 3 6 0.001482269 -0.000091726 0.000608517 4 6 0.001056921 -0.001176983 0.000995351 5 6 0.003121364 0.006669417 -0.001142279 6 6 -0.002956957 -0.001357019 0.001991697 7 8 -0.004298756 -0.017209671 0.003645875 8 6 0.000120112 -0.002123466 0.008816014 9 6 -0.001986016 0.006509320 -0.001220140 10 6 0.003565837 0.001473190 0.000810753 11 6 -0.005399786 -0.000674736 -0.000404485 12 8 0.006680918 0.011491162 -0.005145826 13 8 0.000221800 0.003589620 0.000516666 14 1 0.000224746 -0.001919966 -0.002651287 15 1 0.001661428 0.000988262 -0.001856145 16 1 -0.000878198 0.000972761 -0.000331550 17 1 0.001034260 -0.000456079 0.001271903 18 1 0.001327773 -0.000989975 -0.000319314 19 1 -0.001536988 -0.000206986 -0.001203857 20 1 -0.001173879 0.002090911 0.002251383 21 1 -0.000622433 0.000089801 -0.001002407 22 1 -0.000079081 0.000124401 0.001263756 23 1 -0.000316735 -0.001561794 -0.002701643 ------------------------------------------------------------------- Cartesian Forces: Max 0.017209671 RMS 0.003641843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013823122 RMS 0.001933015 Search for a saddle point. Step number 40 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 39 40 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07633 0.00130 0.00208 0.00879 0.00972 Eigenvalues --- 0.01391 0.01463 0.01643 0.01814 0.02329 Eigenvalues --- 0.02552 0.02859 0.03164 0.03382 0.03708 Eigenvalues --- 0.03836 0.03928 0.03946 0.04014 0.04203 Eigenvalues --- 0.04406 0.04674 0.04895 0.05124 0.06058 Eigenvalues --- 0.06715 0.07054 0.07385 0.07415 0.08227 Eigenvalues --- 0.08433 0.08878 0.09797 0.10481 0.11844 Eigenvalues --- 0.12853 0.13707 0.16841 0.18697 0.23197 Eigenvalues --- 0.29452 0.29952 0.33345 0.33711 0.35690 Eigenvalues --- 0.39219 0.39646 0.39726 0.40119 0.40193 Eigenvalues --- 0.40390 0.40607 0.40911 0.43439 0.44653 Eigenvalues --- 0.45448 0.47902 0.51957 0.55541 0.65151 Eigenvalues --- 0.86975 0.94967 1.16421 Eigenvectors required to have negative eigenvalues: R6 R10 D73 R19 R14 1 0.58042 0.54386 0.17531 -0.17419 0.16834 D71 D79 D20 R9 D80 1 -0.13224 -0.12465 -0.12101 -0.11991 -0.11807 RFO step: Lambda0=2.650532828D-05 Lambda=-4.20753758D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03484484 RMS(Int)= 0.00111609 Iteration 2 RMS(Cart)= 0.00133521 RMS(Int)= 0.00027629 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00027629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82374 -0.00214 0.00000 -0.00625 -0.00623 2.81752 R2 2.87785 0.00003 0.00000 -0.00101 -0.00103 2.87681 R3 2.12942 -0.00014 0.00000 -0.00034 -0.00034 2.12908 R4 2.11850 -0.00008 0.00000 0.00090 0.00090 2.11939 R5 2.62813 0.00216 0.00000 0.00703 0.00711 2.63523 R6 4.00047 0.00237 0.00000 0.05167 0.05168 4.05214 R7 2.08485 0.00003 0.00000 -0.00170 -0.00170 2.08315 R8 2.81501 -0.00018 0.00000 0.00112 0.00109 2.81610 R9 2.62271 -0.00203 0.00000 0.00694 0.00694 2.62965 R10 4.23032 0.00033 0.00000 -0.09333 -0.09338 4.13694 R11 2.08214 0.00024 0.00000 0.00071 0.00071 2.08285 R12 2.12597 -0.00020 0.00000 0.00086 0.00086 2.12683 R13 2.12372 -0.00005 0.00000 -0.00129 -0.00129 2.12244 R14 2.65594 -0.00350 0.00000 -0.01560 -0.01552 2.64042 R15 2.08000 0.00006 0.00000 -0.00022 -0.00022 2.07978 R16 2.08038 -0.00050 0.00000 -0.00022 -0.00022 2.08016 R17 2.68007 -0.00705 0.00000 -0.02123 -0.02129 2.65878 R18 2.64679 0.01098 0.00000 0.01837 0.01841 2.66520 R19 2.64423 0.00690 0.00000 0.01954 0.01949 2.66373 R20 2.82759 -0.00019 0.00000 -0.00908 -0.00915 2.81844 R21 2.07160 -0.00095 0.00000 -0.00514 -0.00514 2.06647 R22 2.80386 0.00119 0.00000 0.00619 0.00627 2.81012 R23 2.06399 0.00008 0.00000 0.00020 0.00020 2.06420 R24 2.30616 -0.00267 0.00000 0.00006 0.00006 2.30622 R25 2.29739 0.01382 0.00000 0.00983 0.00983 2.30723 A1 1.97910 0.00050 0.00000 0.00444 0.00392 1.98302 A2 1.85471 0.00026 0.00000 0.01074 0.01089 1.86560 A3 1.94023 -0.00076 0.00000 -0.01335 -0.01314 1.92709 A4 1.91039 -0.00086 0.00000 -0.00964 -0.00954 1.90085 A5 1.91240 0.00063 0.00000 0.00732 0.00752 1.91992 A6 1.86243 0.00018 0.00000 0.00013 0.00010 1.86253 A7 2.07763 -0.00127 0.00000 -0.00117 -0.00161 2.07602 A8 1.71704 0.00080 0.00000 -0.02237 -0.02251 1.69453 A9 2.03177 -0.00023 0.00000 -0.00284 -0.00352 2.02825 A10 1.67782 -0.00047 0.00000 0.00081 0.00094 1.67876 A11 2.07171 0.00181 0.00000 0.02679 0.02662 2.09833 A12 1.74213 -0.00100 0.00000 -0.02673 -0.02678 1.71535 A13 2.12687 -0.00131 0.00000 -0.01893 -0.01961 2.10726 A14 1.58800 0.00087 0.00000 0.03567 0.03566 1.62367 A15 2.03104 0.00067 0.00000 0.00077 0.00019 2.03123 A16 1.66870 -0.00003 0.00000 0.00703 0.00752 1.67621 A17 2.08921 0.00047 0.00000 0.00286 0.00242 2.09163 A18 1.70654 -0.00028 0.00000 0.01037 0.01030 1.71684 A19 1.97315 0.00033 0.00000 0.00710 0.00648 1.97963 A20 1.91130 -0.00038 0.00000 -0.00482 -0.00465 1.90665 A21 1.91675 -0.00011 0.00000 -0.00111 -0.00100 1.91575 A22 1.89992 -0.00029 0.00000 -0.01363 -0.01341 1.88651 A23 1.90967 0.00039 0.00000 0.00885 0.00898 1.91865 A24 1.84885 0.00002 0.00000 0.00325 0.00319 1.85204 A25 2.05869 0.00022 0.00000 0.00102 0.00081 2.05951 A26 2.10385 0.00060 0.00000 0.00614 0.00576 2.10961 A27 2.09734 -0.00060 0.00000 0.00264 0.00218 2.09952 A28 2.06355 0.00175 0.00000 0.00689 0.00694 2.07049 A29 2.10729 -0.00054 0.00000 -0.00331 -0.00336 2.10394 A30 2.10082 -0.00113 0.00000 -0.00362 -0.00363 2.09719 A31 1.87566 0.00305 0.00000 0.01038 0.00889 1.88455 A32 1.90137 -0.00116 0.00000 -0.00834 -0.00830 1.89307 A33 1.76409 0.00021 0.00000 -0.01495 -0.01489 1.74920 A34 1.57136 -0.00009 0.00000 -0.01811 -0.01800 1.55336 A35 1.85914 0.00077 0.00000 0.00584 0.00524 1.86437 A36 2.18863 0.00013 0.00000 0.00646 0.00616 2.19478 A37 2.08846 -0.00034 0.00000 0.01170 0.01161 2.10007 A38 1.85330 -0.00052 0.00000 0.00952 0.00912 1.86242 A39 1.78162 -0.00009 0.00000 -0.01615 -0.01563 1.76599 A40 1.53610 -0.00010 0.00000 0.00240 0.00218 1.53828 A41 1.87740 -0.00051 0.00000 -0.00751 -0.00781 1.86959 A42 2.18832 0.00099 0.00000 0.01580 0.01596 2.20428 A43 2.10775 -0.00011 0.00000 -0.00664 -0.00654 2.10121 A44 1.89774 0.00085 0.00000 0.00686 0.00575 1.90349 A45 2.03690 -0.00213 0.00000 -0.00960 -0.00907 2.02784 A46 2.34842 0.00128 0.00000 0.00289 0.00342 2.35184 A47 1.90689 -0.00400 0.00000 -0.00377 -0.00465 1.90224 A48 2.01037 0.00587 0.00000 0.01684 0.01727 2.02764 A49 2.36589 -0.00187 0.00000 -0.01302 -0.01259 2.35330 D1 -0.69678 0.00092 0.00000 0.03648 0.03640 -0.66038 D2 1.08076 0.00051 0.00000 0.02374 0.02375 1.10451 D3 2.92036 -0.00027 0.00000 -0.02035 -0.02014 2.90022 D4 1.40261 0.00032 0.00000 0.03438 0.03424 1.43685 D5 -3.10304 -0.00010 0.00000 0.02163 0.02159 -3.08145 D6 -1.26343 -0.00087 0.00000 -0.02245 -0.02230 -1.28574 D7 -2.86067 0.00029 0.00000 0.03385 0.03376 -2.82691 D8 -1.08313 -0.00013 0.00000 0.02110 0.02111 -1.06202 D9 0.75647 -0.00090 0.00000 -0.02298 -0.02278 0.73369 D10 0.20832 -0.00042 0.00000 -0.06777 -0.06788 0.14043 D11 2.32999 -0.00083 0.00000 -0.08387 -0.08399 2.24600 D12 -1.92986 -0.00108 0.00000 -0.08335 -0.08337 -2.01323 D13 -1.85919 -0.00047 0.00000 -0.07757 -0.07756 -1.93674 D14 0.26249 -0.00089 0.00000 -0.09367 -0.09366 0.16882 D15 2.28582 -0.00113 0.00000 -0.09315 -0.09304 2.19278 D16 2.38729 -0.00056 0.00000 -0.07638 -0.07645 2.31084 D17 -1.77422 -0.00097 0.00000 -0.09249 -0.09256 -1.86678 D18 0.24911 -0.00122 0.00000 -0.09196 -0.09194 0.15717 D19 0.58317 -0.00005 0.00000 0.01421 0.01408 0.59725 D20 -2.78830 0.00096 0.00000 0.06208 0.06203 -2.72628 D21 -1.21691 -0.00040 0.00000 0.04015 0.04016 -1.17675 D22 1.69480 0.00061 0.00000 0.08802 0.08811 1.78291 D23 -3.04485 0.00059 0.00000 0.06407 0.06435 -2.98049 D24 -0.13314 0.00160 0.00000 0.11194 0.11230 -0.02083 D25 -1.07623 0.00041 0.00000 -0.01618 -0.01599 -1.09223 D26 -3.02982 -0.00014 0.00000 -0.01306 -0.01244 -3.04226 D27 1.15394 0.00021 0.00000 -0.01923 -0.01898 1.13496 D28 1.02893 -0.00084 0.00000 -0.02194 -0.02205 1.00688 D29 -0.92466 -0.00139 0.00000 -0.01882 -0.01850 -0.94316 D30 -3.02409 -0.00105 0.00000 -0.02499 -0.02504 -3.04912 D31 3.13346 0.00069 0.00000 0.00006 -0.00017 3.13329 D32 1.17987 0.00014 0.00000 0.00318 0.00338 1.18325 D33 -0.91955 0.00048 0.00000 -0.00299 -0.00316 -0.92271 D34 0.38887 0.00006 0.00000 0.05924 0.05902 0.44789 D35 -1.73920 0.00053 0.00000 0.07038 0.07019 -1.66901 D36 2.53099 0.00044 0.00000 0.06921 0.06897 2.59996 D37 -1.30805 -0.00032 0.00000 0.03033 0.03047 -1.27758 D38 2.84706 0.00014 0.00000 0.04147 0.04165 2.88871 D39 0.83407 0.00005 0.00000 0.04030 0.04043 0.87449 D40 -3.03913 -0.00051 0.00000 0.00063 0.00069 -3.03843 D41 1.11599 -0.00004 0.00000 0.01177 0.01187 1.12785 D42 -0.89701 -0.00013 0.00000 0.01060 0.01065 -0.88636 D43 -0.54846 0.00038 0.00000 -0.01231 -0.01212 -0.56058 D44 2.75511 -0.00007 0.00000 -0.01177 -0.01151 2.74359 D45 1.10382 0.00119 0.00000 0.03164 0.03146 1.13529 D46 -1.87580 0.00075 0.00000 0.03218 0.03207 -1.84373 D47 2.88882 0.00095 0.00000 0.04870 0.04873 2.93755 D48 -0.09080 0.00050 0.00000 0.04924 0.04933 -0.04146 D49 1.13513 -0.00067 0.00000 -0.02405 -0.02400 1.11113 D50 3.09953 -0.00145 0.00000 -0.03546 -0.03575 3.06378 D51 -1.07070 -0.00159 0.00000 -0.04315 -0.04328 -1.11398 D52 -0.99682 0.00054 0.00000 -0.01006 -0.01002 -1.00684 D53 0.96758 -0.00024 0.00000 -0.02147 -0.02176 0.94582 D54 3.08054 -0.00038 0.00000 -0.02916 -0.02930 3.05124 D55 -3.10970 0.00012 0.00000 -0.01658 -0.01635 -3.12604 D56 -1.14530 -0.00066 0.00000 -0.02800 -0.02809 -1.17339 D57 0.96766 -0.00080 0.00000 -0.03569 -0.03562 0.93203 D58 0.04561 -0.00028 0.00000 -0.02312 -0.02294 0.02267 D59 3.02585 0.00022 0.00000 -0.02364 -0.02352 3.00233 D60 -2.86699 -0.00145 0.00000 -0.07129 -0.07110 -2.93809 D61 0.11326 -0.00095 0.00000 -0.07181 -0.07168 0.04158 D62 -0.12060 0.00107 0.00000 0.08924 0.08942 -0.03118 D63 3.00634 0.00067 0.00000 0.09817 0.09815 3.10449 D64 0.11023 -0.00102 0.00000 -0.08107 -0.08112 0.02911 D65 -3.03937 -0.00033 0.00000 -0.07672 -0.07689 -3.11626 D66 -0.00999 -0.00025 0.00000 0.01494 0.01503 0.00504 D67 -1.90700 0.00029 0.00000 0.03213 0.03198 -1.87502 D68 1.72335 -0.00037 0.00000 0.03183 0.03180 1.75515 D69 1.87980 -0.00015 0.00000 -0.00297 -0.00305 1.87675 D70 -0.01721 0.00039 0.00000 0.01422 0.01390 -0.00330 D71 -2.67004 -0.00027 0.00000 0.01393 0.01372 -2.65632 D72 -1.82789 0.00075 0.00000 0.04255 0.04262 -1.78527 D73 2.55829 0.00128 0.00000 0.05975 0.05957 2.61786 D74 -0.09454 0.00062 0.00000 0.05945 0.05939 -0.03515 D75 2.07086 -0.00174 0.00000 -0.07712 -0.07730 1.99356 D76 -1.05236 -0.00119 0.00000 -0.08817 -0.08819 -1.14055 D77 0.08523 -0.00082 0.00000 -0.06383 -0.06389 0.02134 D78 -3.03800 -0.00027 0.00000 -0.07488 -0.07477 -3.11277 D79 -2.52917 -0.00180 0.00000 -0.10433 -0.10460 -2.63377 D80 0.63079 -0.00126 0.00000 -0.11538 -0.11549 0.51530 D81 -2.00352 0.00152 0.00000 0.04081 0.04064 -1.96288 D82 1.14842 0.00058 0.00000 0.03497 0.03506 1.18348 D83 -0.05719 0.00073 0.00000 0.04182 0.04148 -0.01571 D84 3.09475 -0.00021 0.00000 0.03598 0.03591 3.13066 D85 2.62266 0.00173 0.00000 0.04965 0.04924 2.67189 D86 -0.50859 0.00079 0.00000 0.04381 0.04366 -0.46493 Item Value Threshold Converged? Maximum Force 0.013823 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 0.164818 0.001800 NO RMS Displacement 0.034715 0.001200 NO Predicted change in Energy=-2.651564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.349062 0.998211 -0.201815 2 6 0 -3.199388 0.344367 0.486458 3 6 0 -2.526625 2.602734 -0.869817 4 6 0 -3.989328 2.317690 -0.870469 5 6 0 -1.935916 0.409424 -0.100103 6 6 0 -1.600087 1.566339 -0.807969 7 8 0 -0.553881 2.241328 2.320304 8 6 0 -2.856487 1.878747 1.944582 9 6 0 -2.499586 3.063894 1.270063 10 6 0 -1.616128 1.358803 2.589250 11 6 0 -1.046208 3.278067 1.500604 12 8 0 -0.234160 4.120290 1.151437 13 8 0 -1.343431 0.376380 3.259966 14 1 0 -3.836787 1.660190 2.377070 15 1 0 -3.156399 3.910908 1.059497 16 1 0 -4.712738 0.277708 -0.987931 17 1 0 -5.198717 1.150124 0.514320 18 1 0 -4.341431 2.300002 -1.939296 19 1 0 -4.543516 3.158772 -0.373569 20 1 0 -3.448988 -0.477919 1.176915 21 1 0 -2.219992 3.590543 -1.250662 22 1 0 -0.571849 1.712648 -1.172690 23 1 0 -1.166732 -0.343136 0.130690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490967 0.000000 3 C 2.518332 2.718881 0.000000 4 C 1.522344 2.521757 1.490218 0.000000 5 C 2.486019 1.394506 2.398334 2.907137 0.000000 6 C 2.871769 2.393015 1.391550 2.505376 1.397250 7 O 4.723328 3.736330 3.768183 4.689260 3.335305 8 C 2.758650 2.144302 2.924690 3.066026 2.680876 9 C 3.139113 2.915405 2.189175 2.712569 3.039949 10 C 3.922882 2.820909 3.787019 4.303626 2.869878 11 C 4.359452 3.777734 2.875171 3.899522 3.403374 12 O 5.339577 4.846893 3.412307 4.630200 4.269994 13 O 4.626491 3.337357 4.838565 5.275410 3.412066 14 H 2.711327 2.389996 3.625905 3.316939 3.363645 15 H 3.390746 3.612539 2.414579 2.637591 3.885182 16 H 1.126660 2.113881 3.193554 2.167636 2.918274 17 H 1.121535 2.155768 3.341555 2.177952 3.401768 18 H 2.171072 3.318591 2.128133 1.125468 3.569792 19 H 2.176083 3.235306 2.150184 1.123145 3.799115 20 H 2.211332 1.102355 3.811861 3.507019 2.169686 21 H 3.514712 3.809785 1.102195 2.212521 3.394702 22 H 3.964890 3.395427 2.169132 3.483758 2.170142 23 H 3.469437 2.175068 3.395360 4.006165 1.100570 6 7 8 9 10 6 C 0.000000 7 O 3.366934 0.000000 8 C 3.041821 2.361065 0.000000 9 C 2.714771 2.359108 1.409584 0.000000 10 C 3.403589 1.406965 1.491452 2.329825 0.000000 11 C 2.926824 1.410362 2.330734 1.487053 2.278932 12 O 3.496811 2.235837 3.539800 2.502438 3.406310 13 O 4.246171 2.232574 2.505330 3.538239 1.220401 14 H 3.893084 3.334429 1.093527 2.232478 2.251040 15 H 3.377357 3.339196 2.236739 1.092325 3.350495 16 H 3.373656 5.665360 3.822123 4.214191 4.853244 17 H 3.856401 5.101648 2.839469 3.393961 4.145338 18 H 3.055017 5.700277 4.179356 3.778347 5.368506 19 H 3.374659 4.900597 3.139802 2.624534 4.537377 20 H 3.396644 4.133193 2.548381 3.668034 2.954253 21 H 2.162790 4.165105 3.680347 2.590287 4.482213 22 H 1.100772 3.532822 3.868403 3.392502 3.920193 23 H 2.171398 3.442303 3.329000 3.831777 3.023750 11 12 13 14 15 11 C 0.000000 12 O 1.220933 0.000000 13 O 3.406388 4.437706 0.000000 14 H 3.342611 4.531356 2.940152 0.000000 15 H 2.246769 2.931173 4.541124 2.695303 0.000000 16 H 5.351486 6.276941 5.422784 3.741895 4.451325 17 H 4.769092 5.820192 4.795882 2.363231 3.477098 18 H 4.862922 5.453049 6.302432 4.392612 3.604452 19 H 3.969625 4.671264 5.584338 3.211111 2.131544 20 H 4.470521 5.610641 3.082580 2.482391 4.400136 21 H 3.007470 3.161367 5.607581 4.415963 2.513230 22 H 3.134015 3.363382 4.693547 4.823211 4.061392 23 H 3.873538 4.672663 3.215788 4.023522 4.787311 16 17 18 19 20 16 H 0.000000 17 H 1.803896 0.000000 18 H 2.265532 2.842075 0.000000 19 H 2.950696 2.291791 1.797171 0.000000 20 H 2.618128 2.480143 4.268966 4.102136 0.000000 21 H 4.154237 4.235990 2.576861 2.520810 4.894481 22 H 4.386359 4.956848 3.891325 4.301629 4.312442 23 H 3.769737 4.316700 4.620576 4.890839 2.514248 21 22 23 21 H 0.000000 22 H 2.499789 0.000000 23 H 4.300153 2.505780 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438372 0.735106 -0.487559 2 6 0 -1.309364 1.350472 0.267192 3 6 0 -1.315752 -1.367796 0.324552 4 6 0 -2.378679 -0.785083 -0.542271 5 6 0 -0.838781 0.714175 1.415376 6 6 0 -0.857204 -0.682627 1.445573 7 8 0 2.182832 0.024711 0.182997 8 6 0 0.266631 0.687343 -1.026845 9 6 0 0.291862 -0.721954 -1.013712 10 6 0 1.455717 1.147523 -0.253063 11 6 0 1.493631 -1.131052 -0.239298 12 8 0 1.984883 -2.200255 0.086516 13 8 0 1.902099 2.236645 0.069324 14 1 0 -0.149820 1.311527 -1.822310 15 1 0 -0.125628 -1.383275 -1.776294 16 1 0 -3.387952 1.044718 0.033784 17 1 0 -2.489201 1.154695 -1.526406 18 1 0 -3.368623 -1.207257 -0.212940 19 1 0 -2.234014 -1.121521 -1.604032 20 1 0 -1.173170 2.436898 0.139465 21 1 0 -1.162040 -2.456406 0.246221 22 1 0 -0.375969 -1.224289 2.274256 23 1 0 -0.310213 1.279463 2.197885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607341 0.8542978 0.6481062 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 468.3615831760 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) = -0.509309845658E-01 A.U. after 15 cycles Convg = 0.3742D-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 6 -0.000145682 -0.000054547 0.000295632 2 6 0.000918171 -0.000856660 -0.001678450 3 6 0.000227459 -0.000405851 0.001590694 4 6 0.000034618 0.000085187 -0.000007304 5 6 -0.000621277 0.000212309 0.001191940 6 6 0.000232528 0.000849628 -0.001385030 7 8 0.000825026 0.000349046 -0.001595790 8 6 -0.000228712 0.002168979 0.000800359 9 6 -0.000397595 -0.001333970 0.000762113 10 6 -0.000633017 -0.000363160 -0.000639659 11 6 0.000907402 0.000294547 -0.000432378 12 8 -0.000622808 -0.000517544 0.000768687 13 8 -0.000362061 -0.000135710 0.001160110 14 1 -0.000239393 -0.000500568 -0.000825609 15 1 0.000171897 0.000169077 -0.000041048 16 1 -0.000628769 0.000019063 0.000230531 17 1 0.000326940 0.000248012 0.000421993 18 1 0.000533024 -0.000496484 -0.000244986 19 1 -0.000341287 0.000183671 -0.000538867 20 1 0.000474147 0.000277176 0.000378818 21 1 -0.000355330 0.000024195 -0.000031301 22 1 0.000197763 0.000215161 0.000331927 23 1 -0.000273043 -0.000431559 -0.000512383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168979 RMS 0.000681222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001120531 RMS 0.000264286 Search for a saddle point. Step number 41 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 18 28 29 34 35 36 39 40 41 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 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07117 0.00101 0.00297 0.00801 0.00987 Eigenvalues --- 0.01245 0.01424 0.01626 0.01819 0.02334 Eigenvalues --- 0.02549 0.02876 0.03173 0.03342 0.03715 Eigenvalues --- 0.03834 0.03925 0.03946 0.04014 0.04232 Eigenvalues --- 0.04396 0.04690 0.04949 0.05108 0.06054 Eigenvalues --- 0.06712 0.07060 0.07394 0.07417 0.08229 Eigenvalues --- 0.08504 0.08961 0.09799 0.10495 0.11853 Eigenvalues --- 0.12897 0.13767 0.16869 0.18698 0.23284 Eigenvalues --- 0.29546 0.30052 0.33420 0.33716 0.35756 Eigenvalues --- 0.39220 0.39650 0.39727 0.40119 0.40198 Eigenvalues --- 0.40391 0.40610 0.40927 0.43455 0.44676 Eigenvalues --- 0.45488 0.47942 0.51957 0.55622 0.65217 Eigenvalues --- 0.86986 0.94992 1.16528 Eigenvectors required to have negative eigenvalues: R6 R10 R19 R14 D73 1 0.59158 0.53583 -0.17238 0.16658 0.16633 D71 D20 D79 R5 R9 1 -0.14137 -0.12399 -0.11933 -0.11836 -0.11718 RFO step: Lambda0=5.745704558D-06 Lambda=-1.13909217D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04092459 RMS(Int)= 0.00105564 Iteration 2 RMS(Cart)= 0.00124601 RMS(Int)= 0.00031973 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00031972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81752 -0.00003 0.00000 0.00015 0.00020 2.81772 R2 2.87681 -0.00002 0.00000 0.00198 0.00207 2.87888 R3 2.12908 0.00003 0.00000 -0.00087 -0.00087 2.12821 R4 2.11939 0.00006 0.00000 0.00136 0.00136 2.12076 R5 2.63523 -0.00061 0.00000 -0.00151 -0.00166 2.63358 R6 4.05214 0.00019 0.00000 0.00603 0.00588 4.05803 R7 2.08315 -0.00008 0.00000 0.00027 0.00027 2.08342 R8 2.81610 -0.00012 0.00000 0.00131 0.00133 2.81743 R9 2.62965 -0.00041 0.00000 0.00232 0.00235 2.63200 R10 4.13694 -0.00024 0.00000 -0.05686 -0.05669 4.08025 R11 2.08285 -0.00007 0.00000 0.00099 0.00099 2.08383 R12 2.12683 0.00007 0.00000 0.00110 0.00110 2.12793 R13 2.12244 0.00007 0.00000 -0.00060 -0.00060 2.12184 R14 2.64042 0.00067 0.00000 -0.00002 -0.00014 2.64028 R15 2.07978 0.00000 0.00000 0.00019 0.00019 2.07997 R16 2.08016 0.00010 0.00000 -0.00020 -0.00020 2.07996 R17 2.65878 0.00081 0.00000 0.00800 0.00811 2.66688 R18 2.66520 -0.00056 0.00000 -0.00290 -0.00279 2.66240 R19 2.66373 -0.00112 0.00000 -0.00410 -0.00419 2.65953 R20 2.81844 -0.00023 0.00000 -0.00492 -0.00496 2.81347 R21 2.06647 -0.00001 0.00000 -0.00089 -0.00089 2.06558 R22 2.81012 0.00030 0.00000 -0.00051 -0.00055 2.80958 R23 2.06420 0.00004 0.00000 0.00145 0.00145 2.06565 R24 2.30622 0.00067 0.00000 0.00144 0.00144 2.30767 R25 2.30723 -0.00099 0.00000 -0.00236 -0.00236 2.30487 A1 1.98302 -0.00016 0.00000 -0.00528 -0.00695 1.97607 A2 1.86560 0.00003 0.00000 0.00781 0.00837 1.87397 A3 1.92709 0.00005 0.00000 -0.00198 -0.00152 1.92557 A4 1.90085 0.00012 0.00000 0.00548 0.00608 1.90693 A5 1.91992 0.00003 0.00000 -0.00080 -0.00042 1.91950 A6 1.86253 -0.00006 0.00000 -0.00488 -0.00513 1.85740 A7 2.07602 0.00022 0.00000 0.01561 0.01553 2.09156 A8 1.69453 -0.00026 0.00000 -0.04108 -0.04169 1.65284 A9 2.02825 -0.00001 0.00000 0.00645 0.00635 2.03461 A10 1.67876 0.00009 0.00000 0.02413 0.02449 1.70325 A11 2.09833 -0.00010 0.00000 -0.01158 -0.01170 2.08663 A12 1.71535 -0.00010 0.00000 -0.00891 -0.00855 1.70680 A13 2.10726 0.00018 0.00000 -0.00641 -0.00733 2.09993 A14 1.62367 -0.00002 0.00000 0.02739 0.02702 1.65069 A15 2.03123 -0.00018 0.00000 -0.00755 -0.00723 2.02401 A16 1.67621 0.00016 0.00000 0.01617 0.01653 1.69275 A17 2.09163 -0.00007 0.00000 0.00112 0.00091 2.09254 A18 1.71684 0.00006 0.00000 -0.00687 -0.00668 1.71016 A19 1.97963 0.00003 0.00000 0.00351 0.00184 1.98147 A20 1.90665 0.00002 0.00000 -0.00329 -0.00261 1.90404 A21 1.91575 0.00004 0.00000 0.00386 0.00416 1.91990 A22 1.88651 -0.00005 0.00000 -0.00778 -0.00736 1.87915 A23 1.91865 -0.00007 0.00000 -0.00241 -0.00183 1.91683 A24 1.85204 0.00003 0.00000 0.00611 0.00586 1.85790 A25 2.05951 0.00003 0.00000 0.00443 0.00406 2.06356 A26 2.10961 -0.00011 0.00000 -0.00524 -0.00507 2.10454 A27 2.09952 0.00009 0.00000 0.00220 0.00238 2.10190 A28 2.07049 -0.00032 0.00000 -0.01351 -0.01373 2.05676 A29 2.10394 0.00011 0.00000 0.00540 0.00542 2.10935 A30 2.09719 0.00019 0.00000 0.00551 0.00558 2.10277 A31 1.88455 -0.00025 0.00000 -0.00050 -0.00094 1.88361 A32 1.89307 0.00008 0.00000 -0.00851 -0.00905 1.88402 A33 1.74920 -0.00032 0.00000 -0.02250 -0.02212 1.72708 A34 1.55336 -0.00003 0.00000 0.00478 0.00496 1.55833 A35 1.86437 0.00012 0.00000 0.00323 0.00300 1.86738 A36 2.19478 0.00001 0.00000 0.00582 0.00572 2.20050 A37 2.10007 -0.00001 0.00000 0.00361 0.00361 2.10368 A38 1.86242 0.00009 0.00000 0.00801 0.00773 1.87015 A39 1.76599 -0.00031 0.00000 -0.00785 -0.00766 1.75833 A40 1.53828 0.00005 0.00000 0.00397 0.00411 1.54240 A41 1.86959 0.00021 0.00000 0.00015 0.00019 1.86978 A42 2.20428 -0.00011 0.00000 -0.00591 -0.00608 2.19820 A43 2.10121 -0.00005 0.00000 0.00340 0.00351 2.10471 A44 1.90349 -0.00007 0.00000 -0.00191 -0.00238 1.90111 A45 2.02784 0.00040 0.00000 0.00495 0.00514 2.03297 A46 2.35184 -0.00032 0.00000 -0.00295 -0.00277 2.34907 A47 1.90224 0.00001 0.00000 0.00083 0.00040 1.90263 A48 2.02764 -0.00022 0.00000 -0.00163 -0.00143 2.02621 A49 2.35330 0.00022 0.00000 0.00076 0.00097 2.35427 D1 -0.66038 0.00015 0.00000 0.06557 0.06562 -0.59476 D2 1.10451 0.00016 0.00000 0.07324 0.07281 1.17732 D3 2.90022 -0.00009 0.00000 0.04271 0.04236 2.94258 D4 1.43685 0.00022 0.00000 0.07454 0.07468 1.51153 D5 -3.08145 0.00023 0.00000 0.08221 0.08187 -2.99958 D6 -1.28574 -0.00002 0.00000 0.05168 0.05142 -1.23432 D7 -2.82691 0.00020 0.00000 0.07210 0.07248 -2.75443 D8 -1.06202 0.00021 0.00000 0.07977 0.07967 -0.98235 D9 0.73369 -0.00005 0.00000 0.04925 0.04922 0.78291 D10 0.14043 -0.00031 0.00000 -0.10391 -0.10379 0.03665 D11 2.24600 -0.00034 0.00000 -0.11384 -0.11380 2.13220 D12 -2.01323 -0.00027 0.00000 -0.10620 -0.10589 -2.11912 D13 -1.93674 -0.00032 0.00000 -0.11420 -0.11411 -2.05085 D14 0.16882 -0.00035 0.00000 -0.12414 -0.12412 0.04470 D15 2.19278 -0.00028 0.00000 -0.11649 -0.11621 2.07656 D16 2.31084 -0.00034 0.00000 -0.11104 -0.11121 2.19963 D17 -1.86678 -0.00037 0.00000 -0.12097 -0.12122 -1.98800 D18 0.15717 -0.00030 0.00000 -0.11333 -0.11331 0.04386 D19 0.59725 0.00004 0.00000 -0.00065 -0.00089 0.59635 D20 -2.72628 0.00014 0.00000 0.00824 0.00805 -2.71823 D21 -1.17675 0.00023 0.00000 0.02953 0.02973 -1.14702 D22 1.78291 0.00034 0.00000 0.03841 0.03867 1.82158 D23 -2.98049 0.00032 0.00000 0.02790 0.02773 -2.95277 D24 -0.02083 0.00043 0.00000 0.03678 0.03667 0.01584 D25 -1.09223 -0.00030 0.00000 -0.05176 -0.05100 -1.14322 D26 -3.04226 -0.00032 0.00000 -0.04284 -0.04219 -3.08446 D27 1.13496 -0.00028 0.00000 -0.04552 -0.04496 1.09000 D28 1.00688 -0.00010 0.00000 -0.03887 -0.03878 0.96810 D29 -0.94316 -0.00013 0.00000 -0.02994 -0.02998 -0.97314 D30 -3.04912 -0.00008 0.00000 -0.03263 -0.03274 -3.08186 D31 3.13329 -0.00020 0.00000 -0.04702 -0.04697 3.08632 D32 1.18325 -0.00023 0.00000 -0.03810 -0.03817 1.14508 D33 -0.92271 -0.00018 0.00000 -0.04078 -0.04093 -0.96364 D34 0.44789 0.00034 0.00000 0.09518 0.09543 0.54332 D35 -1.66901 0.00034 0.00000 0.10257 0.10271 -1.56630 D36 2.59996 0.00036 0.00000 0.10092 0.10080 2.70076 D37 -1.27758 0.00015 0.00000 0.06045 0.06078 -1.21680 D38 2.88871 0.00014 0.00000 0.06784 0.06807 2.95677 D39 0.87449 0.00017 0.00000 0.06618 0.06616 0.94065 D40 -3.03843 0.00012 0.00000 0.05520 0.05561 -2.98283 D41 1.12785 0.00012 0.00000 0.06259 0.06289 1.19074 D42 -0.88636 0.00015 0.00000 0.06094 0.06098 -0.82538 D43 -0.56058 -0.00012 0.00000 -0.03309 -0.03268 -0.59325 D44 2.74359 0.00001 0.00000 -0.01546 -0.01519 2.72840 D45 1.13529 -0.00002 0.00000 0.00791 0.00782 1.14310 D46 -1.84373 0.00011 0.00000 0.02554 0.02530 -1.81842 D47 2.93755 0.00012 0.00000 0.01002 0.01037 2.94792 D48 -0.04146 0.00025 0.00000 0.02765 0.02785 -0.01361 D49 1.11113 -0.00005 0.00000 -0.03106 -0.03145 1.07968 D50 3.06378 0.00009 0.00000 -0.03139 -0.03179 3.03198 D51 -1.11398 0.00003 0.00000 -0.02771 -0.02797 -1.14195 D52 -1.00684 -0.00025 0.00000 -0.03089 -0.03114 -1.03797 D53 0.94582 -0.00011 0.00000 -0.03122 -0.03148 0.91433 D54 3.05124 -0.00017 0.00000 -0.02754 -0.02766 3.02358 D55 -3.12604 -0.00023 0.00000 -0.03441 -0.03454 3.12261 D56 -1.17339 -0.00009 0.00000 -0.03474 -0.03488 -1.20827 D57 0.93203 -0.00015 0.00000 -0.03106 -0.03106 0.90098 D58 0.02267 -0.00003 0.00000 -0.01207 -0.01204 0.01063 D59 3.00233 -0.00017 0.00000 -0.02963 -0.02947 2.97286 D60 -2.93809 -0.00012 0.00000 -0.02009 -0.02016 -2.95825 D61 0.04158 -0.00025 0.00000 -0.03765 -0.03759 0.00399 D62 -0.03118 0.00037 0.00000 0.05369 0.05357 0.02239 D63 3.10449 0.00042 0.00000 0.06694 0.06687 -3.11182 D64 0.02911 -0.00032 0.00000 -0.04670 -0.04663 -0.01752 D65 -3.11626 -0.00034 0.00000 -0.05396 -0.05382 3.11311 D66 0.00504 0.00013 0.00000 0.03336 0.03328 0.03832 D67 -1.87502 0.00035 0.00000 0.03877 0.03858 -1.83644 D68 1.75515 0.00023 0.00000 0.04241 0.04216 1.79732 D69 1.87675 -0.00014 0.00000 0.00568 0.00581 1.88256 D70 -0.00330 0.00008 0.00000 0.01109 0.01112 0.00781 D71 -2.65632 -0.00005 0.00000 0.01473 0.01470 -2.64162 D72 -1.78527 0.00010 0.00000 0.03098 0.03120 -1.75407 D73 2.61786 0.00032 0.00000 0.03639 0.03650 2.65436 D74 -0.03515 0.00019 0.00000 0.04003 0.04008 0.00492 D75 1.99356 -0.00028 0.00000 -0.05767 -0.05796 1.93560 D76 -1.14055 -0.00035 0.00000 -0.07445 -0.07472 -1.21527 D77 0.02134 -0.00028 0.00000 -0.04029 -0.04020 -0.01886 D78 -3.11277 -0.00034 0.00000 -0.05708 -0.05696 3.11345 D79 -2.63377 -0.00052 0.00000 -0.06474 -0.06466 -2.69843 D80 0.51530 -0.00058 0.00000 -0.08152 -0.08142 0.43389 D81 -1.96288 0.00009 0.00000 0.01570 0.01598 -1.94690 D82 1.18348 0.00011 0.00000 0.02489 0.02510 1.20858 D83 -0.01571 0.00014 0.00000 0.02134 0.02140 0.00569 D84 3.13066 0.00015 0.00000 0.03053 0.03051 -3.12201 D85 2.67189 0.00023 0.00000 0.01491 0.01490 2.68679 D86 -0.46493 0.00025 0.00000 0.02410 0.02402 -0.44091 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.157755 0.001800 NO RMS Displacement 0.041044 0.001200 NO Predicted change in Energy=-7.395732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.344980 1.008220 -0.164849 2 6 0 -3.171723 0.344726 0.472755 3 6 0 -2.529256 2.618930 -0.847505 4 6 0 -3.985765 2.302504 -0.883636 5 6 0 -1.918177 0.422751 -0.131181 6 6 0 -1.587461 1.593225 -0.818726 7 8 0 -0.560462 2.190287 2.283728 8 6 0 -2.875543 1.883739 1.940784 9 6 0 -2.501249 3.060604 1.265826 10 6 0 -1.649550 1.348098 2.593958 11 6 0 -1.043703 3.249443 1.490243 12 8 0 -0.223765 4.089971 1.160320 13 8 0 -1.409041 0.388225 3.309530 14 1 0 -3.864537 1.663762 2.350995 15 1 0 -3.148600 3.917848 1.063534 16 1 0 -4.781162 0.280660 -0.905613 17 1 0 -5.145040 1.202461 0.597800 18 1 0 -4.290963 2.220538 -1.964435 19 1 0 -4.571982 3.157184 -0.451647 20 1 0 -3.390449 -0.483636 1.166639 21 1 0 -2.242869 3.617811 -1.216565 22 1 0 -0.558824 1.761217 -1.172488 23 1 0 -1.152332 -0.342455 0.067365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491072 0.000000 3 C 2.521360 2.707001 0.000000 4 C 1.523437 2.517013 1.490922 0.000000 5 C 2.496653 1.393630 2.389506 2.893886 0.000000 6 C 2.893733 2.395111 1.392795 2.501829 1.397175 7 O 4.659977 3.674833 3.723507 4.666635 3.286237 8 C 2.712834 2.147415 2.904303 3.063544 2.709994 9 C 3.107805 2.907660 2.159173 2.720053 3.041360 10 C 3.871935 2.797010 3.772608 4.296795 2.890469 11 C 4.319819 3.741808 2.840683 3.897143 3.374004 12 O 5.313913 4.815606 3.392729 4.639551 4.241168 13 O 4.590800 3.340094 4.848904 5.280777 3.478348 14 H 2.643867 2.397422 3.595236 3.299322 3.389635 15 H 3.377304 3.621706 2.392247 2.664892 3.893197 16 H 1.126201 2.119976 3.246839 2.172784 2.969278 17 H 1.122257 2.155302 3.307207 2.179143 3.398824 18 H 2.170516 3.272806 2.123643 1.126051 3.496136 19 H 2.179869 3.274930 2.149221 1.122828 3.823938 20 H 2.215768 1.102497 3.797940 3.510072 2.161819 21 H 3.512114 3.798639 1.102717 2.208746 3.389969 22 H 3.989651 3.397133 2.173451 3.481430 2.173396 23 H 3.474370 2.171289 3.391565 3.991059 1.100673 6 7 8 9 10 6 C 0.000000 7 O 3.322112 0.000000 8 C 3.059157 2.360335 0.000000 9 C 2.708056 2.358014 1.407364 0.000000 10 C 3.422040 1.411254 1.488827 2.328519 0.000000 11 C 2.893107 1.408883 2.328899 1.486763 2.280428 12 O 3.465549 2.232535 3.536737 2.501532 3.406765 13 O 4.304225 2.240487 2.502130 3.537125 1.221165 14 H 3.903483 3.346441 1.093057 2.233229 2.250521 15 H 3.374008 3.342424 2.231978 1.093093 3.345588 16 H 3.453997 5.624311 3.781960 4.200147 4.815954 17 H 3.849105 4.983624 2.723667 3.299785 4.027941 18 H 3.002514 5.653710 4.167442 3.787264 5.340146 19 H 3.389407 4.950703 3.197389 2.692021 4.592289 20 H 3.392019 4.050503 2.543402 3.655427 2.902278 21 H 2.164898 4.137677 3.657340 2.557246 4.474786 22 H 1.100666 3.482747 3.882609 3.377395 3.942901 23 H 2.172867 3.417214 3.381581 3.851843 3.080401 11 12 13 14 15 11 C 0.000000 12 O 1.219686 0.000000 13 O 3.410256 4.441498 0.000000 14 H 3.348490 4.534249 2.928352 0.000000 15 H 2.249320 2.931493 4.530872 2.692772 0.000000 16 H 5.340636 6.288783 5.399093 3.654951 4.446564 17 H 4.669856 5.733506 4.687659 2.219500 3.402353 18 H 4.851612 5.459026 6.283116 4.372044 3.654374 19 H 4.028425 4.730277 5.640726 3.253550 2.213685 20 H 4.421291 5.562896 3.045998 2.497754 4.409329 21 H 2.983371 3.154251 5.622369 4.378995 2.471684 22 H 3.088698 3.313208 4.764080 4.832408 4.044477 23 H 3.864985 4.658668 3.333380 4.073810 4.809118 16 17 18 19 20 16 H 0.000000 17 H 1.800660 0.000000 18 H 2.263741 2.886343 0.000000 19 H 2.919629 2.291436 1.801334 0.000000 20 H 2.610069 2.499018 4.234041 4.155772 0.000000 21 H 4.204307 4.189085 2.589666 2.494403 4.880417 22 H 4.482344 4.947677 3.842788 4.309731 4.304531 23 H 3.808328 4.313913 4.533006 4.920453 2.497499 21 22 23 21 H 0.000000 22 H 2.506969 0.000000 23 H 4.303656 2.512951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391950 0.788800 -0.491301 2 6 0 -1.275865 1.344438 0.326573 3 6 0 -1.316773 -1.361625 0.268254 4 6 0 -2.396623 -0.733660 -0.545646 5 6 0 -0.832885 0.655600 1.454169 6 6 0 -0.859571 -0.741082 1.428327 7 8 0 2.145654 0.007443 0.226345 8 6 0 0.267051 0.702696 -1.022116 9 6 0 0.280174 -0.704595 -1.027934 10 6 0 1.455455 1.145688 -0.242334 11 6 0 1.468087 -1.134704 -0.244138 12 8 0 1.960869 -2.210545 0.051437 13 8 0 1.932630 2.230863 0.050826 14 1 0 -0.160692 1.345646 -1.795695 15 1 0 -0.132469 -1.346939 -1.810221 16 1 0 -3.355914 1.147074 -0.032233 17 1 0 -2.360171 1.209526 -1.531223 18 1 0 -3.382680 -1.113114 -0.156162 19 1 0 -2.320973 -1.080185 -1.610982 20 1 0 -1.100394 2.430096 0.248739 21 1 0 -1.183238 -2.448341 0.137091 22 1 0 -0.375390 -1.323607 2.226887 23 1 0 -0.323909 1.188416 2.271807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564609 0.8616013 0.6534732 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 468.9280552724 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) = -0.514073176482E-01 A.U. after 15 cycles Convg = 0.3015D-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 6 0.000524689 -0.000230239 -0.000647680 2 6 -0.001428022 0.000230079 0.001628432 3 6 -0.000902034 0.002710171 0.000115185 4 6 -0.000167380 -0.000409760 -0.000202569 5 6 0.001885985 0.000728255 -0.001339872 6 6 0.000073738 -0.002172680 0.001970968 7 8 -0.001338162 -0.002036279 0.001467112 8 6 -0.000163576 -0.003242602 0.001044288 9 6 -0.001597086 0.002123312 -0.003543674 10 6 0.001607917 0.000016691 0.000612657 11 6 0.000255966 -0.000998553 0.001131639 12 8 0.001356139 0.001557088 -0.000901087 13 8 0.000443181 0.001531977 -0.001120973 14 1 -0.000037910 0.000249560 0.000408887 15 1 0.000158637 0.000443806 0.000396037 16 1 -0.000041383 0.000289442 -0.000122152 17 1 0.000191923 -0.000056203 0.000038117 18 1 0.000167027 -0.000046379 0.000112573 19 1 -0.000227621 -0.000268227 -0.000173309 20 1 -0.000682101 -0.000147679 -0.000115132 21 1 0.000128205 -0.000074942 -0.000164192 22 1 -0.000262199 -0.000151632 -0.000240542 23 1 0.000054066 -0.000045207 -0.000354715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543674 RMS 0.001101315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002661581 RMS 0.000505095 Search for a saddle point. Step number 42 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 18 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 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 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07067 0.00099 0.00426 0.00833 0.00935 Eigenvalues --- 0.01276 0.01424 0.01606 0.01818 0.02323 Eigenvalues --- 0.02545 0.02884 0.03183 0.03357 0.03712 Eigenvalues --- 0.03830 0.03922 0.03956 0.04026 0.04221 Eigenvalues --- 0.04400 0.04706 0.05003 0.05111 0.06037 Eigenvalues --- 0.06733 0.07117 0.07421 0.07438 0.08229 Eigenvalues --- 0.08570 0.08982 0.09773 0.10556 0.11881 Eigenvalues --- 0.12956 0.13774 0.16845 0.18698 0.23337 Eigenvalues --- 0.29644 0.30173 0.33464 0.33745 0.35757 Eigenvalues --- 0.39220 0.39658 0.39733 0.40119 0.40203 Eigenvalues --- 0.40391 0.40621 0.40937 0.43464 0.44695 Eigenvalues --- 0.45534 0.47960 0.51997 0.55720 0.65294 Eigenvalues --- 0.87071 0.95081 1.16806 Eigenvectors required to have negative eigenvalues: R6 R10 R19 D73 R14 1 0.59239 0.53468 -0.17226 0.16402 0.16359 D71 D20 R5 R9 D79 1 -0.13682 -0.12260 -0.12064 -0.11806 -0.11730 RFO step: Lambda0=4.630990284D-05 Lambda=-2.48648249D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02368888 RMS(Int)= 0.00023333 Iteration 2 RMS(Cart)= 0.00031011 RMS(Int)= 0.00006369 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81772 0.00008 0.00000 -0.00110 -0.00113 2.81659 R2 2.87888 0.00022 0.00000 -0.00052 -0.00056 2.87832 R3 2.12821 -0.00009 0.00000 -0.00015 -0.00015 2.12806 R4 2.12076 -0.00012 0.00000 0.00037 0.00037 2.12113 R5 2.63358 0.00148 0.00000 -0.00015 -0.00010 2.63347 R6 4.05803 -0.00003 0.00000 0.02604 0.02601 4.08403 R7 2.08342 0.00017 0.00000 -0.00015 -0.00015 2.08327 R8 2.81743 0.00025 0.00000 -0.00114 -0.00114 2.81629 R9 2.63200 0.00142 0.00000 0.00076 0.00080 2.63280 R10 4.08025 -0.00061 0.00000 0.00733 0.00733 4.08758 R11 2.08383 0.00002 0.00000 -0.00077 -0.00077 2.08306 R12 2.12793 -0.00015 0.00000 0.00012 0.00012 2.12805 R13 2.12184 -0.00015 0.00000 -0.00065 -0.00065 2.12119 R14 2.64028 -0.00131 0.00000 0.00025 0.00034 2.64062 R15 2.07997 0.00001 0.00000 0.00000 0.00000 2.07997 R16 2.07996 -0.00019 0.00000 -0.00008 -0.00008 2.07987 R17 2.66688 -0.00172 0.00000 -0.00560 -0.00558 2.66130 R18 2.66240 0.00104 0.00000 0.00193 0.00196 2.66436 R19 2.65953 0.00266 0.00000 0.00272 0.00264 2.66217 R20 2.81347 0.00068 0.00000 0.00053 0.00051 2.81399 R21 2.06558 0.00014 0.00000 -0.00014 -0.00014 2.06544 R22 2.80958 0.00151 0.00000 0.00415 0.00415 2.81373 R23 2.06565 0.00018 0.00000 -0.00039 -0.00039 2.06526 R24 2.30767 -0.00177 0.00000 -0.00125 -0.00125 2.30642 R25 2.30487 0.00223 0.00000 0.00244 0.00244 2.30731 A1 1.97607 0.00048 0.00000 0.00643 0.00622 1.98228 A2 1.87397 -0.00004 0.00000 0.00142 0.00145 1.87542 A3 1.92557 -0.00017 0.00000 -0.00478 -0.00468 1.92088 A4 1.90693 -0.00027 0.00000 -0.00304 -0.00295 1.90398 A5 1.91950 -0.00014 0.00000 -0.00093 -0.00089 1.91861 A6 1.85740 0.00011 0.00000 0.00061 0.00058 1.85798 A7 2.09156 -0.00051 0.00000 0.00093 0.00085 2.09241 A8 1.65284 0.00037 0.00000 0.00201 0.00197 1.65481 A9 2.03461 0.00010 0.00000 -0.00525 -0.00524 2.02937 A10 1.70325 -0.00013 0.00000 -0.01300 -0.01305 1.69020 A11 2.08663 0.00029 0.00000 0.00660 0.00665 2.09328 A12 1.70680 0.00006 0.00000 0.00541 0.00552 1.71232 A13 2.09993 -0.00069 0.00000 -0.00769 -0.00771 2.09222 A14 1.65069 0.00049 0.00000 0.00488 0.00483 1.65551 A15 2.02401 0.00041 0.00000 0.00600 0.00601 2.03002 A16 1.69275 -0.00032 0.00000 -0.00269 -0.00274 1.69000 A17 2.09254 0.00022 0.00000 0.00151 0.00154 2.09408 A18 1.71016 -0.00002 0.00000 -0.00168 -0.00162 1.70854 A19 1.98147 -0.00004 0.00000 0.00041 0.00023 1.98170 A20 1.90404 -0.00003 0.00000 -0.00017 -0.00011 1.90392 A21 1.91990 -0.00008 0.00000 -0.00100 -0.00095 1.91895 A22 1.87915 0.00000 0.00000 -0.00350 -0.00342 1.87573 A23 1.91683 0.00018 0.00000 0.00450 0.00452 1.92135 A24 1.85790 -0.00003 0.00000 -0.00038 -0.00040 1.85750 A25 2.06356 -0.00018 0.00000 -0.00065 -0.00072 2.06284 A26 2.10454 0.00031 0.00000 0.00267 0.00271 2.10725 A27 2.10190 -0.00011 0.00000 -0.00196 -0.00193 2.09997 A28 2.05676 0.00080 0.00000 0.00671 0.00662 2.06337 A29 2.10935 -0.00035 0.00000 -0.00215 -0.00213 2.10722 A30 2.10277 -0.00039 0.00000 -0.00283 -0.00282 2.09995 A31 1.88361 0.00076 0.00000 0.00134 0.00130 1.88492 A32 1.88402 -0.00026 0.00000 -0.00544 -0.00571 1.87830 A33 1.72708 0.00044 0.00000 0.01503 0.01517 1.74225 A34 1.55833 0.00012 0.00000 -0.00881 -0.00874 1.54959 A35 1.86738 -0.00022 0.00000 0.00001 0.00000 1.86738 A36 2.20050 -0.00013 0.00000 -0.00106 -0.00106 2.19944 A37 2.10368 0.00023 0.00000 0.00174 0.00176 2.10543 A38 1.87015 0.00000 0.00000 0.00692 0.00667 1.87682 A39 1.75833 0.00051 0.00000 -0.01214 -0.01202 1.74631 A40 1.54240 -0.00005 0.00000 0.00318 0.00323 1.54563 A41 1.86978 -0.00077 0.00000 -0.00181 -0.00181 1.86797 A42 2.19820 0.00037 0.00000 0.00341 0.00343 2.20163 A43 2.10471 0.00023 0.00000 -0.00116 -0.00116 2.10355 A44 1.90111 0.00051 0.00000 0.00175 0.00168 1.90279 A45 2.03297 -0.00117 0.00000 -0.00547 -0.00544 2.02754 A46 2.34907 0.00066 0.00000 0.00374 0.00377 2.35284 A47 1.90263 -0.00027 0.00000 -0.00090 -0.00094 1.90169 A48 2.02621 0.00043 0.00000 0.00327 0.00329 2.02950 A49 2.35427 -0.00016 0.00000 -0.00234 -0.00232 2.35195 D1 -0.59476 -0.00012 0.00000 0.03143 0.03140 -0.56336 D2 1.17732 -0.00015 0.00000 0.01761 0.01749 1.19481 D3 2.94258 0.00013 0.00000 0.02384 0.02380 2.96638 D4 1.51153 -0.00019 0.00000 0.03257 0.03257 1.54410 D5 -2.99958 -0.00022 0.00000 0.01875 0.01866 -2.98092 D6 -1.23432 0.00007 0.00000 0.02498 0.02497 -1.20935 D7 -2.75443 -0.00017 0.00000 0.03158 0.03161 -2.72281 D8 -0.98235 -0.00019 0.00000 0.01777 0.01770 -0.96464 D9 0.78291 0.00009 0.00000 0.02400 0.02402 0.80693 D10 0.03665 -0.00005 0.00000 -0.03639 -0.03645 0.00020 D11 2.13220 -0.00009 0.00000 -0.04069 -0.04072 2.09148 D12 -2.11912 -0.00018 0.00000 -0.04181 -0.04181 -2.16094 D13 -2.05085 -0.00012 0.00000 -0.04023 -0.04026 -2.09111 D14 0.04470 -0.00016 0.00000 -0.04453 -0.04453 0.00017 D15 2.07656 -0.00026 0.00000 -0.04565 -0.04562 2.03094 D16 2.19963 -0.00002 0.00000 -0.03868 -0.03874 2.16089 D17 -1.98800 -0.00006 0.00000 -0.04298 -0.04302 -2.03102 D18 0.04386 -0.00016 0.00000 -0.04410 -0.04411 -0.00025 D19 0.59635 0.00015 0.00000 -0.00876 -0.00877 0.58759 D20 -2.71823 0.00026 0.00000 -0.00856 -0.00860 -2.72683 D21 -1.14702 -0.00008 0.00000 -0.00347 -0.00339 -1.15042 D22 1.82158 0.00003 0.00000 -0.00328 -0.00322 1.81836 D23 -2.95277 -0.00016 0.00000 -0.00367 -0.00363 -2.95640 D24 0.01584 -0.00005 0.00000 -0.00348 -0.00346 0.01237 D25 -1.14322 0.00057 0.00000 0.03492 0.03490 -1.10833 D26 -3.08446 0.00070 0.00000 0.03037 0.03042 -3.05403 D27 1.09000 0.00042 0.00000 0.02896 0.02903 1.11903 D28 0.96810 0.00010 0.00000 0.03401 0.03390 1.00200 D29 -0.97314 0.00024 0.00000 0.02945 0.02943 -0.94371 D30 -3.08186 -0.00005 0.00000 0.02805 0.02804 -3.05383 D31 3.08632 0.00038 0.00000 0.03901 0.03894 3.12526 D32 1.14508 0.00052 0.00000 0.03446 0.03447 1.17955 D33 -0.96364 0.00023 0.00000 0.03305 0.03308 -0.93057 D34 0.54332 -0.00009 0.00000 0.02087 0.02083 0.56415 D35 -1.56630 -0.00004 0.00000 0.02326 0.02321 -1.54308 D36 2.70076 -0.00010 0.00000 0.02328 0.02321 2.72397 D37 -1.21680 0.00011 0.00000 0.02254 0.02262 -1.19417 D38 2.95677 0.00017 0.00000 0.02493 0.02500 2.98178 D39 0.94065 0.00011 0.00000 0.02495 0.02500 0.96565 D40 -2.98283 -0.00019 0.00000 0.02086 0.02087 -2.96196 D41 1.19074 -0.00014 0.00000 0.02326 0.02325 1.21400 D42 -0.82538 -0.00020 0.00000 0.02327 0.02325 -0.80213 D43 -0.59325 0.00004 0.00000 0.00212 0.00212 -0.59114 D44 2.72840 -0.00026 0.00000 -0.00839 -0.00835 2.72006 D45 1.14310 0.00027 0.00000 0.00452 0.00443 1.14753 D46 -1.81842 -0.00003 0.00000 -0.00598 -0.00604 -1.82446 D47 2.94792 0.00011 0.00000 0.00126 0.00121 2.94913 D48 -0.01361 -0.00019 0.00000 -0.00924 -0.00926 -0.02287 D49 1.07968 -0.00019 0.00000 0.02548 0.02552 1.10520 D50 3.03198 -0.00082 0.00000 0.02081 0.02077 3.05275 D51 -1.14195 -0.00056 0.00000 0.01930 0.01928 -1.12267 D52 -1.03797 0.00048 0.00000 0.03285 0.03293 -1.00504 D53 0.91433 -0.00016 0.00000 0.02817 0.02818 0.94252 D54 3.02358 0.00011 0.00000 0.02667 0.02670 3.05028 D55 3.12261 0.00033 0.00000 0.03232 0.03236 -3.12822 D56 -1.20827 -0.00031 0.00000 0.02764 0.02761 -1.18066 D57 0.90098 -0.00004 0.00000 0.02614 0.02613 0.92710 D58 0.01063 -0.00014 0.00000 -0.00836 -0.00835 0.00228 D59 2.97286 0.00016 0.00000 0.00217 0.00214 2.97501 D60 -2.95825 -0.00030 0.00000 -0.00903 -0.00899 -2.96724 D61 0.00399 0.00001 0.00000 0.00150 0.00150 0.00549 D62 0.02239 -0.00007 0.00000 -0.01631 -0.01636 0.00602 D63 -3.11182 -0.00005 0.00000 -0.01825 -0.01832 -3.13014 D64 -0.01752 0.00005 0.00000 0.01008 0.01012 -0.00741 D65 3.11311 0.00005 0.00000 0.01249 0.01257 3.12568 D66 0.03832 -0.00009 0.00000 -0.03633 -0.03632 0.00200 D67 -1.83644 -0.00034 0.00000 -0.02478 -0.02479 -1.86122 D68 1.79732 0.00002 0.00000 -0.02508 -0.02512 1.77220 D69 1.88256 0.00022 0.00000 -0.02159 -0.02156 1.86100 D70 0.00781 -0.00004 0.00000 -0.01004 -0.01003 -0.00222 D71 -2.64162 0.00032 0.00000 -0.01035 -0.01036 -2.65198 D72 -1.75407 0.00003 0.00000 -0.01960 -0.01954 -1.77362 D73 2.65436 -0.00022 0.00000 -0.00805 -0.00801 2.64635 D74 0.00492 0.00014 0.00000 -0.00835 -0.00834 -0.00342 D75 1.93560 -0.00010 0.00000 0.01657 0.01639 1.95199 D76 -1.21527 -0.00014 0.00000 0.01896 0.01880 -1.19647 D77 -0.01886 0.00007 0.00000 0.01656 0.01660 -0.00226 D78 3.11345 0.00003 0.00000 0.01895 0.01901 3.13247 D79 -2.69843 0.00035 0.00000 0.01562 0.01563 -2.68279 D80 0.43389 0.00031 0.00000 0.01801 0.01805 0.45193 D81 -1.94690 0.00002 0.00000 -0.00171 -0.00154 -1.94844 D82 1.20858 0.00002 0.00000 -0.00482 -0.00468 1.20390 D83 0.00569 -0.00002 0.00000 0.00032 0.00031 0.00600 D84 -3.12201 -0.00002 0.00000 -0.00278 -0.00284 -3.12485 D85 2.68679 -0.00029 0.00000 0.00217 0.00219 2.68898 D86 -0.44091 -0.00029 0.00000 -0.00094 -0.00096 -0.44187 Item Value Threshold Converged? Maximum Force 0.002662 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.113023 0.001800 NO RMS Displacement 0.023683 0.001200 NO Predicted change in Energy=-1.074378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.351390 1.022360 -0.166837 2 6 0 -3.189420 0.336832 0.466716 3 6 0 -2.521647 2.619392 -0.842066 4 6 0 -3.976839 2.303193 -0.901094 5 6 0 -1.930897 0.411508 -0.127080 6 6 0 -1.588004 1.586070 -0.801932 7 8 0 -0.552676 2.215473 2.284106 8 6 0 -2.863476 1.870055 1.954556 9 6 0 -2.514749 3.054757 1.276708 10 6 0 -1.620594 1.349182 2.588078 11 6 0 -1.057208 3.268233 1.493525 12 8 0 -0.254020 4.123566 1.155764 13 8 0 -1.349232 0.383660 3.283603 14 1 0 -3.844040 1.636034 2.376863 15 1 0 -3.176085 3.901554 1.076786 16 1 0 -4.812213 0.300146 -0.897728 17 1 0 -5.137625 1.239380 0.604293 18 1 0 -4.256709 2.200412 -1.987025 19 1 0 -4.574942 3.163863 -0.499234 20 1 0 -3.426818 -0.495021 1.150080 21 1 0 -2.223504 3.617481 -1.202638 22 1 0 -0.555480 1.747172 -1.147339 23 1 0 -1.169869 -0.359189 0.068729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490474 0.000000 3 C 2.520795 2.714574 0.000000 4 C 1.523140 2.521410 1.490319 0.000000 5 C 2.496699 1.393574 2.394774 2.891963 0.000000 6 C 2.890919 2.394701 1.393217 2.496122 1.397354 7 O 4.675561 3.712764 3.716578 4.677401 3.311737 8 C 2.726314 2.161176 2.915382 3.095469 2.707448 9 C 3.096403 2.915199 2.163052 2.728622 3.049307 10 C 3.892764 2.825995 3.767123 4.316983 2.889222 11 C 4.318841 3.767463 2.832060 3.897403 3.398613 12 O 5.306147 4.840529 3.375796 4.626424 4.270478 13 O 4.618055 3.365017 4.836755 5.301001 3.460039 14 H 2.665410 2.401066 3.616244 3.347796 3.380727 15 H 3.349284 3.616574 2.398796 2.666079 3.896179 16 H 1.126123 2.120498 3.260167 2.170267 2.984674 17 H 1.122455 2.151516 3.292375 2.178374 3.391664 18 H 2.170220 3.260809 2.120593 1.126116 3.474043 19 H 2.178646 3.293150 2.151744 1.122485 3.834701 20 H 2.211685 1.102417 3.806251 3.512811 2.165805 21 H 3.512184 3.805574 1.102308 2.211892 3.394217 22 H 3.986937 3.395861 2.172503 3.474981 2.171796 23 H 3.476528 2.172884 3.395408 3.988473 1.100672 6 7 8 9 10 6 C 0.000000 7 O 3.315370 0.000000 8 C 3.050525 2.359600 0.000000 9 C 2.708623 2.359868 1.408762 0.000000 10 C 3.398433 1.408300 1.489098 2.329848 0.000000 11 C 2.894916 1.409920 2.330248 1.488962 2.279957 12 O 3.471451 2.236777 3.539159 2.503572 3.408263 13 O 4.265489 2.233615 2.503731 3.538477 1.220503 14 H 3.898324 3.343267 1.092984 2.233861 2.251801 15 H 3.378320 3.344064 2.234994 1.092886 3.349352 16 H 3.472506 5.651212 3.794432 4.194568 4.841255 17 H 3.833728 4.979587 2.718955 3.259941 4.039426 18 H 2.983931 5.653551 4.193602 3.796878 5.348388 19 H 3.391585 4.982474 3.259470 2.722181 4.642492 20 H 3.394485 4.110168 2.560882 3.667265 2.954888 21 H 2.165885 4.112746 3.664825 2.559031 4.458499 22 H 1.100621 3.463253 3.868294 3.380017 3.904638 23 H 2.171847 3.452203 3.375526 3.863022 3.077142 11 12 13 14 15 11 C 0.000000 12 O 1.220978 0.000000 13 O 3.407407 4.440055 0.000000 14 H 3.348252 4.535101 2.935079 0.000000 15 H 2.250424 2.931551 4.536851 2.696098 0.000000 16 H 5.350485 6.293846 5.429801 3.666729 4.421059 17 H 4.642928 5.698442 4.718355 2.229955 3.340369 18 H 4.846780 5.440327 6.287569 4.419540 3.667229 19 H 4.044309 4.725506 5.696015 3.337726 2.232673 20 H 4.460391 5.603394 3.104893 2.494086 4.404329 21 H 2.958296 3.114008 5.598957 4.400579 2.486742 22 H 3.088610 3.323012 4.703451 4.821512 4.056558 23 H 3.898836 4.702714 3.304453 4.057042 4.816120 16 17 18 19 20 16 H 0.000000 17 H 1.801144 0.000000 18 H 2.259682 2.900780 0.000000 19 H 2.901029 2.288672 1.800842 0.000000 20 H 2.597139 2.496575 4.218472 4.174429 0.000000 21 H 4.218898 4.172825 2.599475 2.495958 4.888346 22 H 4.502884 4.931746 3.822250 4.310815 4.306988 23 H 3.825628 4.311071 4.506247 4.932444 2.506310 21 22 23 21 H 0.000000 22 H 2.506674 0.000000 23 H 4.305859 2.508595 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400862 0.758977 -0.516363 2 6 0 -1.302144 1.356299 0.294524 3 6 0 -1.302061 -1.358272 0.298684 4 6 0 -2.400820 -0.764162 -0.514220 5 6 0 -0.845019 0.699390 1.435382 6 6 0 -0.846442 -0.697961 1.437742 7 8 0 2.154793 0.004215 0.216586 8 6 0 0.276225 0.702256 -1.028980 9 6 0 0.278738 -0.706501 -1.026104 10 6 0 1.463563 1.141170 -0.244763 11 6 0 1.469041 -1.138780 -0.242958 12 8 0 1.953651 -2.217940 0.059294 13 8 0 1.941145 2.222098 0.060420 14 1 0 -0.143959 1.342648 -1.808697 15 1 0 -0.141098 -1.353436 -1.800451 16 1 0 -3.375161 1.127853 -0.088784 17 1 0 -2.351937 1.140077 -1.571007 18 1 0 -3.375183 -1.131826 -0.085764 19 1 0 -2.352137 -1.148593 -1.567697 20 1 0 -1.153182 2.443480 0.188828 21 1 0 -1.149171 -2.444862 0.193656 22 1 0 -0.351602 -1.252694 2.249389 23 1 0 -0.344587 1.255882 2.242453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572057 0.8587454 0.6513343 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 468.6462244555 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) = -0.514980478339E-01 A.U. after 14 cycles Convg = 0.6521D-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 6 -0.000106357 0.000033561 -0.000062626 2 6 0.000352902 0.000053188 -0.000156959 3 6 0.000157323 -0.000072829 0.000128813 4 6 -0.000162316 -0.000031963 0.000110539 5 6 -0.000234561 0.000395290 0.000140483 6 6 0.000044599 -0.000169972 0.000241677 7 8 0.000422762 0.001033093 -0.000658287 8 6 -0.000046096 0.000052631 -0.000268166 9 6 -0.000081606 -0.000128620 -0.000250327 10 6 -0.000182375 0.000037127 -0.000050980 11 6 0.000595185 0.000093296 0.000182609 12 8 -0.000606976 -0.000948354 0.000421888 13 8 -0.000108891 -0.000255050 0.000304006 14 1 0.000100613 -0.000161397 0.000032401 15 1 -0.000013146 0.000043075 0.000089483 16 1 -0.000011577 0.000045947 -0.000010548 17 1 -0.000033355 -0.000016294 -0.000038304 18 1 0.000015851 -0.000020767 0.000006211 19 1 0.000004980 -0.000037623 0.000007664 20 1 -0.000000068 0.000105420 0.000063093 21 1 -0.000023136 -0.000018799 -0.000142784 22 1 0.000015083 0.000036263 0.000054625 23 1 -0.000098837 -0.000067224 -0.000144511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033093 RMS 0.000258095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001180342 RMS 0.000146717 Search for a saddle point. Step number 43 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 18 27 28 29 30 31 32 33 35 36 37 38 42 43 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 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07181 0.00095 0.00341 0.00794 0.01007 Eigenvalues --- 0.01321 0.01400 0.01619 0.01817 0.02285 Eigenvalues --- 0.02580 0.02873 0.03197 0.03385 0.03713 Eigenvalues --- 0.03856 0.03909 0.03951 0.04141 0.04215 Eigenvalues --- 0.04404 0.04711 0.05008 0.05102 0.06041 Eigenvalues --- 0.06733 0.07130 0.07403 0.07462 0.08227 Eigenvalues --- 0.08576 0.08980 0.09788 0.10554 0.11894 Eigenvalues --- 0.12973 0.13838 0.16837 0.18697 0.23402 Eigenvalues --- 0.29659 0.30477 0.33471 0.33745 0.35783 Eigenvalues --- 0.39211 0.39660 0.39734 0.40119 0.40198 Eigenvalues --- 0.40391 0.40620 0.40946 0.43465 0.44705 Eigenvalues --- 0.45549 0.47949 0.52019 0.55824 0.65354 Eigenvalues --- 0.87298 0.95163 1.16969 Eigenvectors required to have negative eigenvalues: R6 R10 D73 R19 R14 1 0.59607 0.52602 0.17544 -0.17379 0.16362 D79 D80 D71 R5 R9 1 -0.13252 -0.12750 -0.12671 -0.11999 -0.11922 RFO step: Lambda0=6.885358504D-07 Lambda=-1.37505116D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218252 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81659 0.00010 0.00000 0.00017 0.00017 2.81676 R2 2.87832 -0.00014 0.00000 -0.00029 -0.00029 2.87803 R3 2.12806 -0.00002 0.00000 -0.00002 -0.00002 2.12805 R4 2.12113 -0.00001 0.00000 -0.00006 -0.00006 2.12107 R5 2.63347 -0.00031 0.00000 -0.00106 -0.00106 2.63242 R6 4.08403 -0.00016 0.00000 0.00195 0.00195 4.08598 R7 2.08327 -0.00004 0.00000 -0.00009 -0.00009 2.08317 R8 2.81629 0.00013 0.00000 0.00026 0.00026 2.81655 R9 2.63280 -0.00011 0.00000 -0.00041 -0.00041 2.63239 R10 4.08758 -0.00013 0.00000 -0.00021 -0.00021 4.08737 R11 2.08306 0.00002 0.00000 0.00005 0.00005 2.08311 R12 2.12805 -0.00001 0.00000 -0.00002 -0.00002 2.12803 R13 2.12119 -0.00003 0.00000 -0.00008 -0.00008 2.12111 R14 2.64062 -0.00030 0.00000 -0.00006 -0.00006 2.64055 R15 2.07997 -0.00005 0.00000 -0.00007 -0.00007 2.07990 R16 2.07987 0.00000 0.00000 0.00003 0.00003 2.07990 R17 2.66130 0.00051 0.00000 0.00125 0.00125 2.66255 R18 2.66436 -0.00080 0.00000 -0.00182 -0.00182 2.66254 R19 2.66217 -0.00018 0.00000 -0.00064 -0.00064 2.66153 R20 2.81399 0.00008 0.00000 0.00034 0.00034 2.81432 R21 2.06544 -0.00004 0.00000 -0.00005 -0.00005 2.06539 R22 2.81373 0.00003 0.00000 0.00091 0.00091 2.81464 R23 2.06526 0.00002 0.00000 0.00010 0.00010 2.06536 R24 2.30642 0.00035 0.00000 0.00013 0.00013 2.30654 R25 2.30731 -0.00118 0.00000 -0.00084 -0.00084 2.30648 A1 1.98228 -0.00011 0.00000 -0.00030 -0.00030 1.98199 A2 1.87542 0.00006 0.00000 0.00001 0.00001 1.87542 A3 1.92088 0.00006 0.00000 0.00047 0.00047 1.92135 A4 1.90398 -0.00001 0.00000 -0.00014 -0.00014 1.90384 A5 1.91861 0.00004 0.00000 0.00021 0.00021 1.91882 A6 1.85798 -0.00003 0.00000 -0.00025 -0.00025 1.85772 A7 2.09241 0.00004 0.00000 0.00043 0.00043 2.09284 A8 1.65481 0.00008 0.00000 0.00076 0.00076 1.65557 A9 2.02937 -0.00003 0.00000 -0.00030 -0.00030 2.02907 A10 1.69020 -0.00007 0.00000 -0.00135 -0.00135 1.68885 A11 2.09328 0.00000 0.00000 0.00058 0.00058 2.09386 A12 1.71232 -0.00003 0.00000 -0.00120 -0.00120 1.71112 A13 2.09222 0.00003 0.00000 0.00066 0.00066 2.09289 A14 1.65551 0.00002 0.00000 -0.00057 -0.00057 1.65494 A15 2.03002 -0.00003 0.00000 -0.00084 -0.00084 2.02918 A16 1.69000 -0.00006 0.00000 -0.00112 -0.00112 1.68888 A17 2.09408 0.00000 0.00000 -0.00017 -0.00017 2.09391 A18 1.70854 0.00005 0.00000 0.00263 0.00263 1.71117 A19 1.98170 0.00000 0.00000 0.00030 0.00030 1.98200 A20 1.90392 -0.00002 0.00000 -0.00010 -0.00010 1.90382 A21 1.91895 0.00000 0.00000 -0.00013 -0.00013 1.91882 A22 1.87573 0.00000 0.00000 -0.00018 -0.00018 1.87555 A23 1.92135 0.00002 0.00000 -0.00010 -0.00010 1.92125 A24 1.85750 0.00001 0.00000 0.00019 0.00019 1.85769 A25 2.06284 0.00015 0.00000 0.00038 0.00038 2.06323 A26 2.10725 -0.00009 0.00000 -0.00004 -0.00005 2.10721 A27 2.09997 -0.00005 0.00000 0.00010 0.00010 2.10007 A28 2.06337 -0.00007 0.00000 -0.00010 -0.00010 2.06327 A29 2.10722 0.00002 0.00000 -0.00007 -0.00007 2.10716 A30 2.09995 0.00005 0.00000 0.00017 0.00017 2.10012 A31 1.88492 -0.00017 0.00000 -0.00053 -0.00053 1.88438 A32 1.87830 -0.00003 0.00000 -0.00082 -0.00082 1.87748 A33 1.74225 0.00012 0.00000 0.00326 0.00326 1.74551 A34 1.54959 -0.00005 0.00000 -0.00297 -0.00297 1.54662 A35 1.86738 -0.00006 0.00000 0.00015 0.00015 1.86753 A36 2.19944 0.00009 0.00000 0.00232 0.00232 2.20176 A37 2.10543 -0.00005 0.00000 -0.00206 -0.00206 2.10338 A38 1.87682 0.00002 0.00000 0.00083 0.00083 1.87764 A39 1.74631 0.00004 0.00000 -0.00122 -0.00122 1.74509 A40 1.54563 0.00000 0.00000 0.00107 0.00107 1.54670 A41 1.86797 -0.00008 0.00000 -0.00053 -0.00053 1.86744 A42 2.20163 0.00003 0.00000 0.00026 0.00026 2.20189 A43 2.10355 0.00003 0.00000 -0.00015 -0.00015 2.10340 A44 1.90279 -0.00004 0.00000 -0.00005 -0.00006 1.90273 A45 2.02754 0.00021 0.00000 0.00096 0.00096 2.02850 A46 2.35284 -0.00017 0.00000 -0.00092 -0.00092 2.35192 A47 1.90169 0.00035 0.00000 0.00095 0.00095 1.90264 A48 2.02950 -0.00044 0.00000 -0.00118 -0.00118 2.02833 A49 2.35195 0.00009 0.00000 0.00023 0.00023 2.35218 D1 -0.56336 0.00003 0.00000 0.00075 0.00075 -0.56261 D2 1.19481 0.00001 0.00000 -0.00029 -0.00029 1.19452 D3 2.96638 0.00001 0.00000 -0.00130 -0.00130 2.96508 D4 1.54410 -0.00001 0.00000 0.00039 0.00039 1.54448 D5 -2.98092 -0.00003 0.00000 -0.00065 -0.00065 -2.98157 D6 -1.20935 -0.00003 0.00000 -0.00167 -0.00167 -1.21101 D7 -2.72281 0.00002 0.00000 0.00034 0.00034 -2.72248 D8 -0.96464 0.00000 0.00000 -0.00070 -0.00070 -0.96534 D9 0.80693 -0.00001 0.00000 -0.00172 -0.00172 0.80521 D10 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00016 D11 2.09148 -0.00002 0.00000 -0.00013 -0.00013 2.09135 D12 -2.16094 -0.00002 0.00000 -0.00003 -0.00003 -2.16096 D13 -2.09111 0.00001 0.00000 0.00025 0.00025 -2.09086 D14 0.00017 -0.00001 0.00000 0.00015 0.00015 0.00032 D15 2.03094 -0.00001 0.00000 0.00026 0.00026 2.03120 D16 2.16089 0.00003 0.00000 0.00052 0.00052 2.16141 D17 -2.03102 0.00001 0.00000 0.00042 0.00042 -2.03060 D18 -0.00025 0.00001 0.00000 0.00053 0.00053 0.00028 D19 0.58759 0.00003 0.00000 0.00042 0.00042 0.58801 D20 -2.72683 0.00008 0.00000 0.00330 0.00330 -2.72353 D21 -1.15042 -0.00003 0.00000 0.00025 0.00025 -1.15017 D22 1.81836 0.00002 0.00000 0.00312 0.00313 1.82148 D23 -2.95640 0.00005 0.00000 0.00235 0.00236 -2.95404 D24 0.01237 0.00010 0.00000 0.00523 0.00523 0.01761 D25 -1.10833 -0.00003 0.00000 0.00224 0.00224 -1.10609 D26 -3.05403 -0.00001 0.00000 0.00100 0.00100 -3.05304 D27 1.11903 0.00004 0.00000 0.00340 0.00340 1.12244 D28 1.00200 0.00001 0.00000 0.00259 0.00259 1.00459 D29 -0.94371 0.00003 0.00000 0.00135 0.00135 -0.94236 D30 -3.05383 0.00009 0.00000 0.00375 0.00376 -3.05007 D31 3.12526 -0.00001 0.00000 0.00259 0.00259 3.12785 D32 1.17955 0.00001 0.00000 0.00135 0.00135 1.18090 D33 -0.93057 0.00006 0.00000 0.00375 0.00375 -0.92681 D34 0.56415 -0.00005 0.00000 -0.00172 -0.00172 0.56243 D35 -1.54308 -0.00002 0.00000 -0.00166 -0.00166 -1.54474 D36 2.72397 -0.00003 0.00000 -0.00174 -0.00174 2.72224 D37 -1.19417 0.00001 0.00000 -0.00019 -0.00019 -1.19436 D38 2.98178 0.00004 0.00000 -0.00013 -0.00013 2.98165 D39 0.96565 0.00003 0.00000 -0.00021 -0.00021 0.96544 D40 -2.96196 -0.00005 0.00000 -0.00271 -0.00271 -2.96467 D41 1.21400 -0.00002 0.00000 -0.00265 -0.00265 1.21134 D42 -0.80213 -0.00004 0.00000 -0.00273 -0.00273 -0.80486 D43 -0.59114 0.00006 0.00000 0.00293 0.00293 -0.58821 D44 2.72006 0.00002 0.00000 0.00288 0.00288 2.72294 D45 1.14753 0.00004 0.00000 0.00173 0.00173 1.14926 D46 -1.82446 0.00001 0.00000 0.00168 0.00168 -1.82278 D47 2.94913 0.00007 0.00000 0.00410 0.00410 2.95323 D48 -0.02287 0.00003 0.00000 0.00406 0.00406 -0.01881 D49 1.10520 0.00005 0.00000 0.00215 0.00215 1.10735 D50 3.05275 -0.00001 0.00000 0.00134 0.00134 3.05409 D51 -1.12267 0.00002 0.00000 0.00130 0.00130 -1.12137 D52 -1.00504 0.00003 0.00000 0.00178 0.00178 -1.00326 D53 0.94252 -0.00003 0.00000 0.00096 0.00096 0.94348 D54 3.05028 0.00000 0.00000 0.00092 0.00092 3.05120 D55 -3.12822 0.00003 0.00000 0.00162 0.00162 -3.12660 D56 -1.18066 -0.00003 0.00000 0.00081 0.00081 -1.17986 D57 0.92710 0.00000 0.00000 0.00077 0.00077 0.92787 D58 0.00228 -0.00004 0.00000 -0.00212 -0.00212 0.00016 D59 2.97501 -0.00001 0.00000 -0.00210 -0.00210 2.97291 D60 -2.96724 -0.00008 0.00000 -0.00497 -0.00497 -2.97221 D61 0.00549 -0.00005 0.00000 -0.00495 -0.00495 0.00054 D62 0.00602 0.00004 0.00000 0.00323 0.00323 0.00925 D63 -3.13014 0.00005 0.00000 0.00565 0.00565 -3.12449 D64 -0.00741 -0.00002 0.00000 -0.00201 -0.00200 -0.00941 D65 3.12568 -0.00002 0.00000 -0.00167 -0.00167 3.12400 D66 0.00200 -0.00005 0.00000 -0.00268 -0.00268 -0.00069 D67 -1.86122 -0.00006 0.00000 -0.00143 -0.00143 -1.86265 D68 1.77220 -0.00002 0.00000 -0.00048 -0.00048 1.77172 D69 1.86100 0.00006 0.00000 0.00071 0.00071 1.86171 D70 -0.00222 0.00004 0.00000 0.00196 0.00196 -0.00025 D71 -2.65198 0.00008 0.00000 0.00292 0.00292 -2.64907 D72 -1.77362 -0.00001 0.00000 0.00082 0.00082 -1.77280 D73 2.64635 -0.00003 0.00000 0.00207 0.00207 2.64842 D74 -0.00342 0.00002 0.00000 0.00302 0.00302 -0.00039 D75 1.95199 -0.00005 0.00000 -0.00281 -0.00281 1.94918 D76 -1.19647 -0.00006 0.00000 -0.00586 -0.00586 -1.20233 D77 -0.00226 -0.00005 0.00000 -0.00327 -0.00327 -0.00552 D78 3.13247 -0.00006 0.00000 -0.00631 -0.00631 3.12615 D79 -2.68279 -0.00004 0.00000 -0.00481 -0.00481 -2.68760 D80 0.45193 -0.00005 0.00000 -0.00785 -0.00785 0.44408 D81 -1.94844 -0.00002 0.00000 -0.00029 -0.00029 -1.94874 D82 1.20390 -0.00001 0.00000 -0.00071 -0.00070 1.20319 D83 0.00600 -0.00001 0.00000 -0.00005 -0.00005 0.00595 D84 -3.12485 0.00000 0.00000 -0.00046 -0.00046 -3.12531 D85 2.68898 -0.00005 0.00000 -0.00079 -0.00079 2.68819 D86 -0.44187 -0.00004 0.00000 -0.00120 -0.00120 -0.44306 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.012334 0.001800 NO RMS Displacement 0.002183 0.001200 NO Predicted change in Energy=-6.531097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352226 1.022851 -0.167906 2 6 0 -3.190484 0.336394 0.465269 3 6 0 -2.521251 2.619319 -0.842011 4 6 0 -3.976713 2.303750 -0.901239 5 6 0 -1.932035 0.411231 -0.127350 6 6 0 -1.587601 1.586355 -0.800366 7 8 0 -0.550654 2.216944 2.282087 8 6 0 -2.862022 1.868774 1.954922 9 6 0 -2.515476 3.053601 1.276876 10 6 0 -1.618370 1.350557 2.589529 11 6 0 -1.057438 3.268147 1.492593 12 8 0 -0.255136 4.123435 1.154208 13 8 0 -1.347668 0.388439 3.290130 14 1 0 -3.841447 1.630634 2.377501 15 1 0 -3.177592 3.900171 1.078287 16 1 0 -4.813152 0.301414 -0.899486 17 1 0 -5.138813 1.239604 0.602890 18 1 0 -4.256410 2.201686 -1.987272 19 1 0 -4.574334 3.164462 -0.498871 20 1 0 -3.428602 -0.494839 1.149059 21 1 0 -2.223237 3.616718 -1.204683 22 1 0 -0.554253 1.748059 -1.143071 23 1 0 -1.172521 -0.361592 0.065736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490563 0.000000 3 C 2.521031 2.714517 0.000000 4 C 1.522988 2.521109 1.490456 0.000000 5 C 2.496608 1.393016 2.394488 2.891582 0.000000 6 C 2.891486 2.394466 1.393002 2.496535 1.397320 7 O 4.677635 3.715642 3.715528 4.677497 3.312733 8 C 2.728130 2.162207 2.915867 3.096675 2.706504 9 C 3.095964 2.915057 2.162942 2.727943 3.048668 10 C 3.896769 2.830645 3.768345 4.319238 2.891738 11 C 4.319056 3.768350 2.830920 3.896494 3.398692 12 O 5.305446 4.840721 3.373802 4.624527 4.270227 13 O 4.624700 3.373206 4.840322 5.305456 3.467156 14 H 2.666344 2.399050 3.617413 3.349854 3.377437 15 H 3.348393 3.616140 2.399773 2.665648 3.895854 16 H 1.126114 2.120574 3.260184 2.170020 2.984810 17 H 1.122421 2.151909 3.292869 2.178369 3.391590 18 H 2.170006 3.260440 2.120569 1.126106 3.473868 19 H 2.178387 3.292807 2.151761 1.122442 3.834066 20 H 2.211529 1.102369 3.805999 3.512300 2.165617 21 H 3.512213 3.805894 1.102337 2.211479 3.394200 22 H 3.987664 3.395477 2.172283 3.475702 2.171884 23 H 3.475887 2.172322 3.395425 3.987804 1.100634 6 7 8 9 10 6 C 0.000000 7 O 3.312765 0.000000 8 C 3.048855 2.360229 0.000000 9 C 2.707156 2.360290 1.408423 0.000000 10 C 3.398225 1.408959 1.489276 2.329853 0.000000 11 C 2.892604 1.408956 2.329918 1.489442 2.279269 12 O 3.468803 2.234759 3.538431 2.503743 3.406964 13 O 4.269043 2.234908 2.503485 3.538368 1.220570 14 H 3.896232 3.343977 1.092958 2.234818 2.250660 15 H 3.378040 3.344128 2.234871 1.092940 3.348963 16 H 3.473483 5.653367 3.796205 4.194091 4.845674 17 H 3.834119 4.982579 2.721695 3.259868 4.043830 18 H 2.984949 5.653342 4.194763 3.796218 5.350774 19 H 3.391445 4.982120 3.260663 2.721115 4.643941 20 H 3.394247 4.113405 2.560682 3.666273 2.959287 21 H 2.165613 4.112720 3.666941 2.561374 4.460649 22 H 1.100637 3.457104 3.864961 3.377421 3.901622 23 H 2.171847 3.456555 3.376087 3.864444 3.082169 11 12 13 14 15 11 C 0.000000 12 O 1.220536 0.000000 13 O 3.407065 4.439142 0.000000 14 H 3.348913 4.535651 2.931701 0.000000 15 H 2.250813 2.931955 4.535761 2.698047 0.000000 16 H 5.350602 6.292934 5.437833 3.667380 4.420147 17 H 4.643725 5.698310 4.724247 2.232780 3.339312 18 H 4.845639 5.438033 6.292822 4.421485 3.666927 19 H 4.042925 4.723111 5.698614 3.341148 2.231498 20 H 4.460998 5.603514 3.113623 2.489406 4.402741 21 H 2.959035 3.113608 5.602833 4.403995 2.490601 22 H 3.083924 3.318037 4.704396 4.818076 4.055604 23 H 3.901816 4.705511 3.315108 4.054181 4.817488 16 17 18 19 20 16 H 0.000000 17 H 1.800942 0.000000 18 H 2.259264 2.900548 0.000000 19 H 2.900788 2.288579 1.800930 0.000000 20 H 2.597601 2.496280 4.218185 4.173591 0.000000 21 H 4.218062 4.173556 2.597797 2.496069 4.888548 22 H 4.504480 4.932048 3.824188 4.310712 4.306545 23 H 3.824320 4.310897 4.505064 4.931953 2.506241 21 22 23 21 H 0.000000 22 H 2.506230 0.000000 23 H 4.306380 2.508803 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401781 0.760975 -0.516069 2 6 0 -1.303304 1.357313 0.296030 3 6 0 -1.303277 -1.357203 0.297690 4 6 0 -2.401644 -0.762012 -0.515204 5 6 0 -0.846052 0.699422 1.435589 6 6 0 -0.846143 -0.697898 1.436461 7 8 0 2.154646 -0.000115 0.218767 8 6 0 0.277540 0.704200 -1.026663 9 6 0 0.277320 -0.704223 -1.026563 10 6 0 1.466949 1.139526 -0.243246 11 6 0 1.466952 -1.139742 -0.243278 12 8 0 1.949602 -2.219616 0.057773 13 8 0 1.949163 2.219526 0.058189 14 1 0 -0.141888 1.348974 -1.803132 15 1 0 -0.142571 -1.349073 -1.802692 16 1 0 -3.376239 1.129276 -0.088378 17 1 0 -2.352935 1.143171 -1.570284 18 1 0 -3.376170 -1.129988 -0.087410 19 1 0 -2.352433 -1.145408 -1.568988 20 1 0 -1.153521 2.444333 0.190340 21 1 0 -1.152948 -2.444214 0.193027 22 1 0 -0.349278 -1.253194 2.246506 23 1 0 -0.348661 1.255609 2.244696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577385 0.8581369 0.6509890 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 468.6222710778 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) = -0.515046595474E-01 A.U. after 13 cycles Convg = 0.4223D-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 6 0.000008726 0.000014532 0.000020957 2 6 -0.000035307 -0.000073152 -0.000084863 3 6 0.000028039 -0.000043441 -0.000058788 4 6 -0.000064873 0.000007693 0.000040822 5 6 0.000031295 0.000052444 0.000006393 6 6 0.000015513 -0.000008667 0.000037984 7 8 -0.000019413 -0.000026068 0.000021092 8 6 0.000013795 0.000041580 -0.000000757 9 6 0.000177656 0.000029137 0.000047648 10 6 -0.000015880 0.000006821 -0.000020621 11 6 -0.000192050 -0.000060496 0.000010993 12 8 0.000012731 0.000036751 -0.000030955 13 8 0.000008550 0.000020564 0.000001305 14 1 0.000018013 0.000003225 -0.000006654 15 1 0.000022977 -0.000020182 -0.000001995 16 1 0.000001966 0.000004606 -0.000001732 17 1 0.000001241 -0.000003743 0.000007909 18 1 0.000002687 -0.000004951 -0.000004607 19 1 -0.000006897 -0.000001152 -0.000006949 20 1 -0.000003037 0.000011746 0.000013935 21 1 -0.000000714 0.000019948 0.000006262 22 1 0.000000195 -0.000002507 0.000014637 23 1 -0.000005214 -0.000004686 -0.000012017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192050 RMS 0.000041239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171006 RMS 0.000017979 Search for a saddle point. Step number 44 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 18 27 28 29 30 31 32 33 35 36 37 38 42 43 44 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 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07248 0.00098 0.00420 0.00776 0.01035 Eigenvalues --- 0.01340 0.01402 0.01604 0.01818 0.02255 Eigenvalues --- 0.02590 0.02868 0.03178 0.03414 0.03713 Eigenvalues --- 0.03857 0.03900 0.03950 0.04153 0.04183 Eigenvalues --- 0.04387 0.04702 0.05012 0.05083 0.06046 Eigenvalues --- 0.06735 0.07143 0.07409 0.07465 0.08226 Eigenvalues --- 0.08572 0.08977 0.09784 0.10555 0.11899 Eigenvalues --- 0.12971 0.13877 0.16837 0.18695 0.23439 Eigenvalues --- 0.29663 0.30624 0.33483 0.33751 0.35797 Eigenvalues --- 0.39213 0.39662 0.39734 0.40119 0.40202 Eigenvalues --- 0.40391 0.40621 0.40951 0.43488 0.44712 Eigenvalues --- 0.45578 0.47942 0.52048 0.55841 0.65356 Eigenvalues --- 0.87389 0.95182 1.16949 Eigenvectors required to have negative eigenvalues: R6 R10 D73 R19 R14 1 0.59055 0.52847 0.17504 -0.17385 0.16335 D79 D80 D71 R9 R5 1 -0.13208 -0.13084 -0.12673 -0.11970 -0.11950 RFO step: Lambda0=9.330994158D-09 Lambda=-1.68748540D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031351 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81676 -0.00001 0.00000 -0.00006 -0.00006 2.81669 R2 2.87803 -0.00001 0.00000 -0.00004 -0.00004 2.87799 R3 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R4 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R5 2.63242 0.00002 0.00000 0.00007 0.00007 2.63249 R6 4.08598 0.00003 0.00000 0.00018 0.00018 4.08615 R7 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R8 2.81655 0.00005 0.00000 0.00007 0.00007 2.81663 R9 2.63239 0.00000 0.00000 0.00007 0.00007 2.63246 R10 4.08737 0.00000 0.00000 -0.00065 -0.00065 4.08671 R11 2.08311 0.00002 0.00000 0.00003 0.00003 2.08314 R12 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R13 2.12111 0.00000 0.00000 -0.00001 -0.00001 2.12110 R14 2.64055 -0.00003 0.00000 -0.00014 -0.00014 2.64041 R15 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R16 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07990 R17 2.66255 -0.00004 0.00000 -0.00003 -0.00003 2.66251 R18 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R19 2.66153 -0.00002 0.00000 0.00006 0.00006 2.66160 R20 2.81432 -0.00003 0.00000 -0.00008 -0.00008 2.81425 R21 2.06539 -0.00002 0.00000 -0.00003 -0.00003 2.06536 R22 2.81464 -0.00017 0.00000 -0.00013 -0.00013 2.81451 R23 2.06536 -0.00003 0.00000 -0.00003 -0.00003 2.06533 R24 2.30654 -0.00001 0.00000 -0.00002 -0.00002 2.30653 R25 2.30648 0.00004 0.00000 0.00008 0.00008 2.30656 A1 1.98199 0.00001 0.00000 0.00003 0.00003 1.98202 A2 1.87542 0.00000 0.00000 0.00000 0.00000 1.87542 A3 1.92135 0.00000 0.00000 -0.00006 -0.00006 1.92129 A4 1.90384 -0.00001 0.00000 -0.00005 -0.00005 1.90378 A5 1.91882 0.00000 0.00000 0.00005 0.00005 1.91887 A6 1.85772 0.00000 0.00000 0.00003 0.00003 1.85775 A7 2.09284 0.00002 0.00000 0.00007 0.00007 2.09291 A8 1.65557 -0.00001 0.00000 -0.00015 -0.00015 1.65542 A9 2.02907 -0.00001 0.00000 -0.00004 -0.00004 2.02903 A10 1.68885 -0.00002 0.00000 -0.00012 -0.00012 1.68874 A11 2.09386 0.00000 0.00000 0.00006 0.00006 2.09392 A12 1.71112 0.00000 0.00000 0.00004 0.00004 1.71115 A13 2.09289 0.00001 0.00000 0.00014 0.00014 2.09303 A14 1.65494 0.00000 0.00000 0.00011 0.00011 1.65505 A15 2.02918 0.00000 0.00000 -0.00008 -0.00008 2.02910 A16 1.68888 -0.00001 0.00000 -0.00018 -0.00018 1.68870 A17 2.09391 0.00000 0.00000 -0.00001 -0.00001 2.09390 A18 1.71117 -0.00001 0.00000 -0.00004 -0.00004 1.71112 A19 1.98200 -0.00001 0.00000 -0.00004 -0.00004 1.98196 A20 1.90382 0.00000 0.00000 0.00000 0.00000 1.90382 A21 1.91882 0.00001 0.00000 0.00004 0.00004 1.91886 A22 1.87555 0.00000 0.00000 -0.00001 -0.00001 1.87554 A23 1.92125 0.00001 0.00000 0.00002 0.00002 1.92128 A24 1.85769 0.00000 0.00000 -0.00001 -0.00001 1.85769 A25 2.06323 0.00000 0.00000 -0.00003 -0.00003 2.06320 A26 2.10721 0.00000 0.00000 0.00000 0.00000 2.10720 A27 2.10007 0.00000 0.00000 0.00007 0.00007 2.10014 A28 2.06327 0.00000 0.00000 0.00003 0.00003 2.06330 A29 2.10716 0.00001 0.00000 -0.00001 -0.00001 2.10715 A30 2.10012 0.00000 0.00000 -0.00003 -0.00003 2.10010 A31 1.88438 -0.00002 0.00000 -0.00003 -0.00003 1.88435 A32 1.87748 0.00000 0.00000 0.00007 0.00007 1.87756 A33 1.74551 0.00001 0.00000 0.00011 0.00011 1.74562 A34 1.54662 0.00000 0.00000 0.00007 0.00007 1.54669 A35 1.86753 0.00000 0.00000 -0.00003 -0.00003 1.86750 A36 2.20176 0.00000 0.00000 -0.00010 -0.00010 2.20166 A37 2.10338 0.00000 0.00000 0.00001 0.00001 2.10338 A38 1.87764 0.00000 0.00000 -0.00007 -0.00007 1.87757 A39 1.74509 0.00000 0.00000 0.00034 0.00034 1.74544 A40 1.54670 0.00000 0.00000 -0.00002 -0.00002 1.54668 A41 1.86744 0.00001 0.00000 0.00000 0.00000 1.86745 A42 2.20189 0.00000 0.00000 -0.00003 -0.00003 2.20186 A43 2.10340 -0.00001 0.00000 -0.00009 -0.00009 2.10331 A44 1.90273 -0.00001 0.00000 0.00003 0.00003 1.90276 A45 2.02850 -0.00001 0.00000 -0.00014 -0.00014 2.02836 A46 2.35192 0.00002 0.00000 0.00010 0.00010 2.35202 A47 1.90264 0.00002 0.00000 0.00003 0.00003 1.90267 A48 2.02833 0.00002 0.00000 0.00009 0.00009 2.02842 A49 2.35218 -0.00004 0.00000 -0.00012 -0.00012 2.35206 D1 -0.56261 0.00002 0.00000 -0.00004 -0.00004 -0.56265 D2 1.19452 0.00000 0.00000 -0.00025 -0.00025 1.19427 D3 2.96508 0.00000 0.00000 -0.00029 -0.00029 2.96478 D4 1.54448 0.00001 0.00000 -0.00008 -0.00008 1.54440 D5 -2.98157 -0.00001 0.00000 -0.00030 -0.00030 -2.98187 D6 -1.21101 -0.00001 0.00000 -0.00034 -0.00034 -1.21136 D7 -2.72248 0.00001 0.00000 -0.00008 -0.00008 -2.72256 D8 -0.96534 -0.00001 0.00000 -0.00030 -0.00030 -0.96564 D9 0.80521 -0.00001 0.00000 -0.00034 -0.00034 0.80487 D10 0.00016 0.00000 0.00000 0.00020 0.00020 0.00036 D11 2.09135 -0.00001 0.00000 0.00015 0.00015 2.09150 D12 -2.16096 -0.00001 0.00000 0.00017 0.00017 -2.16080 D13 -2.09086 0.00000 0.00000 0.00022 0.00022 -2.09064 D14 0.00032 0.00000 0.00000 0.00017 0.00017 0.00050 D15 2.03120 0.00000 0.00000 0.00019 0.00019 2.03139 D16 2.16141 0.00000 0.00000 0.00019 0.00019 2.16160 D17 -2.03060 0.00000 0.00000 0.00014 0.00014 -2.03045 D18 0.00028 0.00000 0.00000 0.00016 0.00016 0.00044 D19 0.58801 -0.00001 0.00000 0.00002 0.00002 0.58803 D20 -2.72353 -0.00001 0.00000 0.00032 0.00032 -2.72321 D21 -1.15017 0.00000 0.00000 0.00025 0.00025 -1.14992 D22 1.82148 0.00001 0.00000 0.00055 0.00055 1.82203 D23 -2.95404 0.00001 0.00000 0.00027 0.00027 -2.95378 D24 0.01761 0.00001 0.00000 0.00056 0.00056 0.01817 D25 -1.10609 -0.00001 0.00000 -0.00035 -0.00035 -1.10644 D26 -3.05304 -0.00001 0.00000 -0.00039 -0.00039 -3.05343 D27 1.12244 -0.00001 0.00000 -0.00042 -0.00042 1.12202 D28 1.00459 0.00000 0.00000 -0.00033 -0.00033 1.00426 D29 -0.94236 0.00000 0.00000 -0.00037 -0.00037 -0.94273 D30 -3.05007 0.00000 0.00000 -0.00040 -0.00040 -3.05047 D31 3.12785 0.00000 0.00000 -0.00029 -0.00029 3.12756 D32 1.18090 0.00000 0.00000 -0.00032 -0.00032 1.18058 D33 -0.92681 0.00000 0.00000 -0.00035 -0.00035 -0.92717 D34 0.56243 -0.00002 0.00000 -0.00039 -0.00039 0.56205 D35 -1.54474 -0.00001 0.00000 -0.00035 -0.00035 -1.54509 D36 2.72224 -0.00001 0.00000 -0.00035 -0.00035 2.72189 D37 -1.19436 -0.00001 0.00000 -0.00027 -0.00027 -1.19463 D38 2.98165 0.00000 0.00000 -0.00023 -0.00023 2.98142 D39 0.96544 0.00000 0.00000 -0.00023 -0.00023 0.96522 D40 -2.96467 0.00000 0.00000 -0.00026 -0.00026 -2.96493 D41 1.21134 0.00001 0.00000 -0.00022 -0.00022 1.21112 D42 -0.80486 0.00001 0.00000 -0.00022 -0.00022 -0.80508 D43 -0.58821 0.00002 0.00000 0.00039 0.00039 -0.58782 D44 2.72294 0.00002 0.00000 0.00043 0.00043 2.72337 D45 1.14926 0.00002 0.00000 0.00043 0.00043 1.14970 D46 -1.82278 0.00001 0.00000 0.00048 0.00048 -1.82230 D47 2.95323 0.00000 0.00000 0.00027 0.00027 2.95350 D48 -0.01881 0.00000 0.00000 0.00031 0.00031 -0.01850 D49 1.10735 0.00000 0.00000 -0.00033 -0.00033 1.10702 D50 3.05409 0.00001 0.00000 -0.00020 -0.00020 3.05389 D51 -1.12137 0.00000 0.00000 -0.00027 -0.00027 -1.12165 D52 -1.00326 -0.00001 0.00000 -0.00046 -0.00046 -1.00372 D53 0.94348 0.00000 0.00000 -0.00034 -0.00034 0.94314 D54 3.05120 -0.00001 0.00000 -0.00041 -0.00041 3.05079 D55 -3.12660 -0.00001 0.00000 -0.00039 -0.00039 -3.12699 D56 -1.17986 0.00001 0.00000 -0.00027 -0.00027 -1.18013 D57 0.92787 0.00000 0.00000 -0.00034 -0.00034 0.92753 D58 0.00016 0.00000 0.00000 -0.00020 -0.00020 -0.00003 D59 2.97291 0.00000 0.00000 -0.00024 -0.00024 2.97267 D60 -2.97221 -0.00001 0.00000 -0.00048 -0.00048 -2.97269 D61 0.00054 0.00000 0.00000 -0.00053 -0.00053 0.00002 D62 0.00925 0.00000 0.00000 0.00029 0.00029 0.00954 D63 -3.12449 0.00000 0.00000 0.00054 0.00054 -3.12395 D64 -0.00941 0.00000 0.00000 -0.00016 -0.00016 -0.00957 D65 3.12400 0.00000 0.00000 -0.00015 -0.00015 3.12386 D66 -0.00069 0.00000 0.00000 0.00042 0.00042 -0.00027 D67 -1.86265 0.00000 0.00000 0.00006 0.00006 -1.86260 D68 1.77172 -0.00001 0.00000 0.00033 0.00033 1.77204 D69 1.86171 0.00001 0.00000 0.00056 0.00056 1.86227 D70 -0.00025 0.00000 0.00000 0.00020 0.00020 -0.00005 D71 -2.64907 0.00000 0.00000 0.00047 0.00047 -2.64860 D72 -1.77280 0.00000 0.00000 0.00031 0.00031 -1.77248 D73 2.64842 0.00000 0.00000 -0.00005 -0.00005 2.64837 D74 -0.00039 -0.00001 0.00000 0.00022 0.00022 -0.00017 D75 1.94918 0.00000 0.00000 -0.00019 -0.00019 1.94899 D76 -1.20233 0.00000 0.00000 -0.00051 -0.00051 -1.20284 D77 -0.00552 0.00000 0.00000 -0.00031 -0.00031 -0.00583 D78 3.12615 -0.00001 0.00000 -0.00063 -0.00063 3.12553 D79 -2.68760 0.00000 0.00000 -0.00004 -0.00004 -2.68764 D80 0.44408 0.00000 0.00000 -0.00036 -0.00036 0.44372 D81 -1.94874 0.00000 0.00000 -0.00010 -0.00010 -1.94883 D82 1.20319 -0.00001 0.00000 -0.00011 -0.00011 1.20308 D83 0.00595 0.00000 0.00000 -0.00003 -0.00003 0.00592 D84 -3.12531 -0.00001 0.00000 -0.00005 -0.00005 -3.12536 D85 2.68819 0.00000 0.00000 -0.00026 -0.00026 2.68793 D86 -0.44306 0.00000 0.00000 -0.00028 -0.00028 -0.44335 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-7.970838D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,17) 1.1224 -DE/DX = 0.0 ! ! R5 R(2,5) 1.393 -DE/DX = 0.0 ! ! R6 R(2,8) 2.1622 -DE/DX = 0.0 ! ! R7 R(2,20) 1.1024 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0001 ! ! R9 R(3,6) 1.393 -DE/DX = 0.0 ! ! R10 R(3,9) 2.1629 -DE/DX = 0.0 ! ! R11 R(3,21) 1.1023 -DE/DX = 0.0 ! ! R12 R(4,18) 1.1261 -DE/DX = 0.0 ! ! R13 R(4,19) 1.1224 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R15 R(5,23) 1.1006 -DE/DX = 0.0 ! ! R16 R(6,22) 1.1006 -DE/DX = 0.0 ! ! R17 R(7,10) 1.409 -DE/DX = 0.0 ! ! R18 R(7,11) 1.409 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4084 -DE/DX = 0.0 ! ! R20 R(8,10) 1.4893 -DE/DX = 0.0 ! ! R21 R(8,14) 1.093 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4894 -DE/DX = -0.0002 ! ! R23 R(9,15) 1.0929 -DE/DX = 0.0 ! ! R24 R(10,13) 1.2206 -DE/DX = 0.0 ! ! R25 R(11,12) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5594 -DE/DX = 0.0 ! ! A2 A(2,1,16) 107.4539 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.0853 -DE/DX = 0.0 ! ! A4 A(4,1,16) 109.0817 -DE/DX = 0.0 ! ! A5 A(4,1,17) 109.9402 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.4398 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.9108 -DE/DX = 0.0 ! ! A8 A(1,2,8) 94.8571 -DE/DX = 0.0 ! ! A9 A(1,2,20) 116.2572 -DE/DX = 0.0 ! ! A10 A(5,2,8) 96.7642 -DE/DX = 0.0 ! ! A11 A(5,2,20) 119.9692 -DE/DX = 0.0 ! ! A12 A(8,2,20) 98.0399 -DE/DX = 0.0 ! ! A13 A(4,3,6) 119.9135 -DE/DX = 0.0 ! ! A14 A(4,3,9) 94.8212 -DE/DX = 0.0 ! ! A15 A(4,3,21) 116.2633 -DE/DX = 0.0 ! ! A16 A(6,3,9) 96.7658 -DE/DX = 0.0 ! ! A17 A(6,3,21) 119.9725 -DE/DX = 0.0 ! ! A18 A(9,3,21) 98.0427 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5601 -DE/DX = 0.0 ! ! A20 A(1,4,18) 109.0811 -DE/DX = 0.0 ! ! A21 A(1,4,19) 109.9405 -DE/DX = 0.0 ! ! A22 A(3,4,18) 107.4611 -DE/DX = 0.0 ! ! A23 A(3,4,19) 110.0797 -DE/DX = 0.0 ! ! A24 A(18,4,19) 106.438 -DE/DX = 0.0 ! ! A25 A(2,5,6) 118.2141 -DE/DX = 0.0 ! ! A26 A(2,5,23) 120.734 -DE/DX = 0.0 ! ! A27 A(6,5,23) 120.3249 -DE/DX = 0.0 ! ! A28 A(3,6,5) 118.2168 -DE/DX = 0.0 ! ! A29 A(3,6,22) 120.7313 -DE/DX = 0.0 ! ! A30 A(5,6,22) 120.3282 -DE/DX = 0.0 ! ! A31 A(10,7,11) 107.9673 -DE/DX = 0.0 ! ! A32 A(2,8,9) 107.5718 -DE/DX = 0.0 ! ! A33 A(2,8,10) 100.0102 -DE/DX = 0.0 ! ! A34 A(2,8,14) 88.6148 -DE/DX = 0.0 ! ! A35 A(9,8,10) 107.0014 -DE/DX = 0.0 ! ! A36 A(9,8,14) 126.1516 -DE/DX = 0.0 ! ! A37 A(10,8,14) 120.5145 -DE/DX = 0.0 ! ! A38 A(3,9,8) 107.5809 -DE/DX = 0.0 ! ! A39 A(3,9,11) 99.9865 -DE/DX = 0.0 ! ! A40 A(3,9,15) 88.6193 -DE/DX = 0.0 ! ! A41 A(8,9,11) 106.9967 -DE/DX = 0.0 ! ! A42 A(8,9,15) 126.1588 -DE/DX = 0.0 ! ! A43 A(11,9,15) 120.5161 -DE/DX = 0.0 ! ! A44 A(7,10,8) 109.0184 -DE/DX = 0.0 ! ! A45 A(7,10,13) 116.2244 -DE/DX = 0.0 ! ! A46 A(8,10,13) 134.7552 -DE/DX = 0.0 ! ! A47 A(7,11,9) 109.0133 -DE/DX = 0.0 ! ! A48 A(7,11,12) 116.2145 -DE/DX = 0.0 ! ! A49 A(9,11,12) 134.7699 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -32.2351 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 68.4411 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) 169.8865 -DE/DX = 0.0 ! ! D4 D(16,1,2,5) 88.4924 -DE/DX = 0.0 ! ! D5 D(16,1,2,8) -170.8314 -DE/DX = 0.0 ! ! D6 D(16,1,2,20) -69.386 -DE/DX = 0.0 ! ! D7 D(17,1,2,5) -155.9864 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -55.3102 -DE/DX = 0.0 ! ! D9 D(17,1,2,20) 46.1353 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0094 -DE/DX = 0.0 ! ! D11 D(2,1,4,18) 119.8253 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) -123.8141 -DE/DX = 0.0 ! ! D13 D(16,1,4,3) -119.7974 -DE/DX = 0.0 ! ! D14 D(16,1,4,18) 0.0185 -DE/DX = 0.0 ! ! D15 D(16,1,4,19) 116.3791 -DE/DX = 0.0 ! ! D16 D(17,1,4,3) 123.8396 -DE/DX = 0.0 ! ! D17 D(17,1,4,18) -116.3445 -DE/DX = 0.0 ! ! D18 D(17,1,4,19) 0.0161 -DE/DX = 0.0 ! ! D19 D(1,2,5,6) 33.6904 -DE/DX = 0.0 ! ! D20 D(1,2,5,23) -156.0466 -DE/DX = 0.0 ! ! D21 D(8,2,5,6) -65.8998 -DE/DX = 0.0 ! ! D22 D(8,2,5,23) 104.3632 -DE/DX = 0.0 ! ! D23 D(20,2,5,6) -169.2543 -DE/DX = 0.0 ! ! D24 D(20,2,5,23) 1.0088 -DE/DX = 0.0 ! ! D25 D(1,2,8,9) -63.3743 -DE/DX = 0.0 ! ! D26 D(1,2,8,10) -174.9262 -DE/DX = 0.0 ! ! D27 D(1,2,8,14) 64.3108 -DE/DX = 0.0 ! ! D28 D(5,2,8,9) 57.5588 -DE/DX = 0.0 ! ! D29 D(5,2,8,10) -53.9931 -DE/DX = 0.0 ! ! D30 D(5,2,8,14) -174.7562 -DE/DX = 0.0 ! ! D31 D(20,2,8,9) 179.2124 -DE/DX = 0.0 ! ! D32 D(20,2,8,10) 67.6605 -DE/DX = 0.0 ! ! D33 D(20,2,8,14) -53.1025 -DE/DX = 0.0 ! ! D34 D(6,3,4,1) 32.2251 -DE/DX = 0.0 ! ! D35 D(6,3,4,18) -88.5072 -DE/DX = 0.0 ! ! D36 D(6,3,4,19) 155.9727 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) -68.4319 -DE/DX = 0.0 ! ! D38 D(9,3,4,18) 170.8359 -DE/DX = 0.0 ! ! D39 D(9,3,4,19) 55.3158 -DE/DX = 0.0 ! ! D40 D(21,3,4,1) -169.863 -DE/DX = 0.0 ! ! D41 D(21,3,4,18) 69.4048 -DE/DX = 0.0 ! ! D42 D(21,3,4,19) -46.1153 -DE/DX = 0.0 ! ! D43 D(4,3,6,5) -33.7017 -DE/DX = 0.0 ! ! D44 D(4,3,6,22) 156.0129 -DE/DX = 0.0 ! ! D45 D(9,3,6,5) 65.8479 -DE/DX = 0.0 ! ! D46 D(9,3,6,22) -104.4374 -DE/DX = 0.0 ! ! D47 D(21,3,6,5) 169.2075 -DE/DX = 0.0 ! ! D48 D(21,3,6,22) -1.0779 -DE/DX = 0.0 ! ! D49 D(4,3,9,8) 63.4465 -DE/DX = 0.0 ! ! D50 D(4,3,9,11) 174.9864 -DE/DX = 0.0 ! ! D51 D(4,3,9,15) -64.2499 -DE/DX = 0.0 ! ! D52 D(6,3,9,8) -57.4827 -DE/DX = 0.0 ! ! D53 D(6,3,9,11) 54.0572 -DE/DX = 0.0 ! ! D54 D(6,3,9,15) 174.8209 -DE/DX = 0.0 ! ! D55 D(21,3,9,8) -179.1407 -DE/DX = 0.0 ! ! D56 D(21,3,9,11) -67.6008 -DE/DX = 0.0 ! ! D57 D(21,3,9,15) 53.1629 -DE/DX = 0.0 ! ! D58 D(2,5,6,3) 0.0094 -DE/DX = 0.0 ! ! D59 D(2,5,6,22) 170.3354 -DE/DX = 0.0 ! ! D60 D(23,5,6,3) -170.2949 -DE/DX = 0.0 ! ! D61 D(23,5,6,22) 0.0311 -DE/DX = 0.0 ! ! D62 D(11,7,10,8) 0.5301 -DE/DX = 0.0 ! ! D63 D(11,7,10,13) -179.0202 -DE/DX = 0.0 ! ! D64 D(10,7,11,9) -0.5391 -DE/DX = 0.0 ! ! D65 D(10,7,11,12) 178.9923 -DE/DX = 0.0 ! ! D66 D(2,8,9,3) -0.0393 -DE/DX = 0.0 ! ! D67 D(2,8,9,11) -106.7222 -DE/DX = 0.0 ! ! D68 D(2,8,9,15) 101.5119 -DE/DX = 0.0 ! ! D69 D(10,8,9,3) 106.6684 -DE/DX = 0.0 ! ! D70 D(10,8,9,11) -0.0145 -DE/DX = 0.0 ! ! D71 D(10,8,9,15) -151.7804 -DE/DX = 0.0 ! ! D72 D(14,8,9,3) -101.5739 -DE/DX = 0.0 ! ! D73 D(14,8,9,11) 151.7433 -DE/DX = 0.0 ! ! D74 D(14,8,9,15) -0.0226 -DE/DX = 0.0 ! ! D75 D(2,8,10,7) 111.6798 -DE/DX = 0.0 ! ! D76 D(2,8,10,13) -68.8883 -DE/DX = 0.0 ! ! D77 D(9,8,10,7) -0.3165 -DE/DX = 0.0 ! ! D78 D(9,8,10,13) 179.1154 -DE/DX = 0.0 ! ! D79 D(14,8,10,7) -153.988 -DE/DX = 0.0 ! ! D80 D(14,8,10,13) 25.4439 -DE/DX = 0.0 ! ! D81 D(3,9,11,7) -111.6543 -DE/DX = 0.0 ! ! D82 D(3,9,11,12) 68.9378 -DE/DX = 0.0 ! ! D83 D(8,9,11,7) 0.341 -DE/DX = 0.0 ! ! D84 D(8,9,11,12) -179.0669 -DE/DX = 0.0 ! ! D85 D(15,9,11,7) 154.0221 -DE/DX = 0.0 ! ! D86 D(15,9,11,12) -25.3857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352226 1.022851 -0.167906 2 6 0 -3.190484 0.336394 0.465269 3 6 0 -2.521251 2.619319 -0.842011 4 6 0 -3.976713 2.303750 -0.901239 5 6 0 -1.932035 0.411231 -0.127350 6 6 0 -1.587601 1.586355 -0.800366 7 8 0 -0.550654 2.216944 2.282087 8 6 0 -2.862022 1.868774 1.954922 9 6 0 -2.515476 3.053601 1.276876 10 6 0 -1.618370 1.350557 2.589529 11 6 0 -1.057438 3.268147 1.492593 12 8 0 -0.255136 4.123435 1.154208 13 8 0 -1.347668 0.388439 3.290130 14 1 0 -3.841447 1.630634 2.377501 15 1 0 -3.177592 3.900171 1.078287 16 1 0 -4.813152 0.301414 -0.899486 17 1 0 -5.138813 1.239604 0.602890 18 1 0 -4.256410 2.201686 -1.987272 19 1 0 -4.574334 3.164462 -0.498871 20 1 0 -3.428602 -0.494839 1.149059 21 1 0 -2.223237 3.616718 -1.204683 22 1 0 -0.554253 1.748059 -1.143071 23 1 0 -1.172521 -0.361592 0.065736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490563 0.000000 3 C 2.521031 2.714517 0.000000 4 C 1.522988 2.521109 1.490456 0.000000 5 C 2.496608 1.393016 2.394488 2.891582 0.000000 6 C 2.891486 2.394466 1.393002 2.496535 1.397320 7 O 4.677635 3.715642 3.715528 4.677497 3.312733 8 C 2.728130 2.162207 2.915867 3.096675 2.706504 9 C 3.095964 2.915057 2.162942 2.727943 3.048668 10 C 3.896769 2.830645 3.768345 4.319238 2.891738 11 C 4.319056 3.768350 2.830920 3.896494 3.398692 12 O 5.305446 4.840721 3.373802 4.624527 4.270227 13 O 4.624700 3.373206 4.840322 5.305456 3.467156 14 H 2.666344 2.399050 3.617413 3.349854 3.377437 15 H 3.348393 3.616140 2.399773 2.665648 3.895854 16 H 1.126114 2.120574 3.260184 2.170020 2.984810 17 H 1.122421 2.151909 3.292869 2.178369 3.391590 18 H 2.170006 3.260440 2.120569 1.126106 3.473868 19 H 2.178387 3.292807 2.151761 1.122442 3.834066 20 H 2.211529 1.102369 3.805999 3.512300 2.165617 21 H 3.512213 3.805894 1.102337 2.211479 3.394200 22 H 3.987664 3.395477 2.172283 3.475702 2.171884 23 H 3.475887 2.172322 3.395425 3.987804 1.100634 6 7 8 9 10 6 C 0.000000 7 O 3.312765 0.000000 8 C 3.048855 2.360229 0.000000 9 C 2.707156 2.360290 1.408423 0.000000 10 C 3.398225 1.408959 1.489276 2.329853 0.000000 11 C 2.892604 1.408956 2.329918 1.489442 2.279269 12 O 3.468803 2.234759 3.538431 2.503743 3.406964 13 O 4.269043 2.234908 2.503485 3.538368 1.220570 14 H 3.896232 3.343977 1.092958 2.234818 2.250660 15 H 3.378040 3.344128 2.234871 1.092940 3.348963 16 H 3.473483 5.653367 3.796205 4.194091 4.845674 17 H 3.834119 4.982579 2.721695 3.259868 4.043830 18 H 2.984949 5.653342 4.194763 3.796218 5.350774 19 H 3.391445 4.982120 3.260663 2.721115 4.643941 20 H 3.394247 4.113405 2.560682 3.666273 2.959287 21 H 2.165613 4.112720 3.666941 2.561374 4.460649 22 H 1.100637 3.457104 3.864961 3.377421 3.901622 23 H 2.171847 3.456555 3.376087 3.864444 3.082169 11 12 13 14 15 11 C 0.000000 12 O 1.220536 0.000000 13 O 3.407065 4.439142 0.000000 14 H 3.348913 4.535651 2.931701 0.000000 15 H 2.250813 2.931955 4.535761 2.698047 0.000000 16 H 5.350602 6.292934 5.437833 3.667380 4.420147 17 H 4.643725 5.698310 4.724247 2.232780 3.339312 18 H 4.845639 5.438033 6.292822 4.421485 3.666927 19 H 4.042925 4.723111 5.698614 3.341148 2.231498 20 H 4.460998 5.603514 3.113623 2.489406 4.402741 21 H 2.959035 3.113608 5.602833 4.403995 2.490601 22 H 3.083924 3.318037 4.704396 4.818076 4.055604 23 H 3.901816 4.705511 3.315108 4.054181 4.817488 16 17 18 19 20 16 H 0.000000 17 H 1.800942 0.000000 18 H 2.259264 2.900548 0.000000 19 H 2.900788 2.288579 1.800930 0.000000 20 H 2.597601 2.496280 4.218185 4.173591 0.000000 21 H 4.218062 4.173556 2.597797 2.496069 4.888548 22 H 4.504480 4.932048 3.824188 4.310712 4.306545 23 H 3.824320 4.310897 4.505064 4.931953 2.506241 21 22 23 21 H 0.000000 22 H 2.506230 0.000000 23 H 4.306380 2.508803 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401781 0.760975 -0.516069 2 6 0 -1.303304 1.357313 0.296030 3 6 0 -1.303277 -1.357203 0.297690 4 6 0 -2.401644 -0.762012 -0.515204 5 6 0 -0.846052 0.699422 1.435589 6 6 0 -0.846143 -0.697898 1.436461 7 8 0 2.154646 -0.000115 0.218767 8 6 0 0.277540 0.704200 -1.026663 9 6 0 0.277320 -0.704223 -1.026563 10 6 0 1.466949 1.139526 -0.243246 11 6 0 1.466952 -1.139742 -0.243278 12 8 0 1.949602 -2.219616 0.057773 13 8 0 1.949163 2.219526 0.058189 14 1 0 -0.141888 1.348974 -1.803132 15 1 0 -0.142571 -1.349073 -1.802692 16 1 0 -3.376239 1.129276 -0.088378 17 1 0 -2.352935 1.143171 -1.570284 18 1 0 -3.376170 -1.129988 -0.087410 19 1 0 -2.352433 -1.145408 -1.568988 20 1 0 -1.153521 2.444333 0.190340 21 1 0 -1.152948 -2.444214 0.193027 22 1 0 -0.349278 -1.253194 2.246506 23 1 0 -0.348661 1.255609 2.244696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577385 0.8581369 0.6509890 ********************************************************************** 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 -- -1.55274 -1.45885 -1.44116 -1.36648 -1.22987 Alpha occ. eigenvalues -- -1.19316 -1.18303 -0.96997 -0.89293 -0.87032 Alpha occ. eigenvalues -- -0.83219 -0.81050 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62923 -0.60027 -0.58564 -0.57160 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54055 -0.52975 -0.52504 Alpha occ. eigenvalues -- -0.47999 -0.47292 -0.45831 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36845 -0.34503 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05601 0.06850 Alpha virt. eigenvalues -- 0.06912 0.09387 0.10658 0.11415 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12819 0.13415 0.13822 0.14166 Alpha virt. eigenvalues -- 0.14324 0.14625 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15828 0.16198 0.17503 0.18344 0.19152 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083534 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150311 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150374 7 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 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 H 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 H 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 C 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 C 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 C 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 O 6.258668 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206716 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206904 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678879 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678892 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265230 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 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 H 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 H 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 C 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 C 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 C 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 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265254 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826703 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826702 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900619 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909915 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900616 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909926 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861286 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861272 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847304 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847282 Mulliken atomic charges: 1 1 C -0.140030 2 C -0.083564 3 C -0.083534 4 C -0.140020 5 C -0.150311 6 C -0.150374 7 O -0.258668 8 C -0.206716 9 C -0.206904 10 C 0.321121 11 C 0.321108 12 O -0.265230 13 O -0.265254 14 H 0.173297 15 H 0.173298 16 H 0.099381 17 H 0.090085 18 H 0.099384 19 H 0.090074 20 H 0.138714 21 H 0.138728 22 H 0.152696 23 H 0.152718 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049436 2 C 0.055151 3 C 0.055194 4 C 0.049438 5 C 0.002407 6 C 0.002322 7 O -0.258668 8 C -0.033419 9 C -0.033606 10 C 0.321121 11 C 0.321108 12 O -0.265230 13 O -0.265254 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8549 Y= 0.0003 Z= -1.9288 Tot= 6.1645 N-N= 4.686222710778D+02 E-N=-8.394481631206D+02 KE=-4.711699310217D+01 1|1|UNPC-CHWS-122|FTS|RAM1|ZDO|C10H10O3|MC1210|07-Feb-2013|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1 |C,-4.3522256992,1.0228507596,-0.1679061073|C,-3.1904840054,0.33639396 19,0.4652691533|C,-2.5212514419,2.619319391,-0.8420113917|C,-3.9767128 529,2.3037503623,-0.901239197|C,-1.9320345113,0.4112305318,-0.12734992 64|C,-1.5876007214,1.5863550963,-0.8003659162|O,-0.5506537404,2.216944 0109,2.2820865721|C,-2.8620215819,1.8687735811,1.954921852|C,-2.515475 5047,3.0536007199,1.2768758246|C,-1.6183700482,1.350556928,2.589528978 5|C,-1.0574377034,3.2681471709,1.492593248|O,-0.2551357886,4.123434648 7,1.1542084708|O,-1.347668487,0.3884393382,3.2901298151|H,-3.841446888 8,1.6306337795,2.3775009339|H,-3.177592039,3.9001710661,1.0782874608|H ,-4.8131522856,0.3014138779,-0.8994858935|H,-5.1388128089,1.2396041421 ,0.6028904544|H,-4.2564098731,2.2016862538,-1.9872715228|H,-4.57433392 21,3.1644623015,-0.4988714631|H,-3.4286020921,-0.4948387939,1.14905875 34|H,-2.2232374122,3.6167178545,-1.2046826229|H,-0.5542532368,1.748058 8472,-1.1430705919|H,-1.1725214749,-0.361591559,0.0657359058||Version= EM64W-G09RevC.01|State=1-A|HF=-0.0515047|RMSD=4.223e-009|RMSF=4.124e-0 05|Dipole=-2.0939262,-0.0859216,-1.2206961|PG=C01 [X(C10H10O3)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 17:35:29 2013. 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: \\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\exo endo\endo\endo_opt_fre.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.3522256992,1.0228507596,-0.1679061073 C,0,-3.1904840054,0.3363939619,0.4652691533 C,0,-2.5212514419,2.619319391,-0.8420113917 C,0,-3.9767128529,2.3037503623,-0.901239197 C,0,-1.9320345113,0.4112305318,-0.1273499264 C,0,-1.5876007214,1.5863550963,-0.8003659162 O,0,-0.5506537404,2.2169440109,2.2820865721 C,0,-2.8620215819,1.8687735811,1.954921852 C,0,-2.5154755047,3.0536007199,1.2768758246 C,0,-1.6183700482,1.350556928,2.5895289785 C,0,-1.0574377034,3.2681471709,1.492593248 O,0,-0.2551357886,4.1234346487,1.1542084708 O,0,-1.347668487,0.3884393382,3.2901298151 H,0,-3.8414468888,1.6306337795,2.3775009339 H,0,-3.177592039,3.9001710661,1.0782874608 H,0,-4.8131522856,0.3014138779,-0.8994858935 H,0,-5.1388128089,1.2396041421,0.6028904544 H,0,-4.2564098731,2.2016862538,-1.9872715228 H,0,-4.5743339221,3.1644623015,-0.4988714631 H,0,-3.4286020921,-0.4948387939,1.1490587534 H,0,-2.2232374122,3.6167178545,-1.2046826229 H,0,-0.5542532368,1.7480588472,-1.1430705919 H,0,-1.1725214749,-0.361591559,0.0657359058 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.1261 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.1224 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.393 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.1622 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.393 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.1629 calculate D2E/DX2 analytically ! ! R11 R(3,21) 1.1023 calculate D2E/DX2 analytically ! ! R12 R(4,18) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3973 calculate D2E/DX2 analytically ! ! R15 R(5,23) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(6,22) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.409 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.409 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.4084 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.4893 calculate D2E/DX2 analytically ! ! R21 R(8,14) 1.093 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4894 calculate D2E/DX2 analytically ! ! R23 R(9,15) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(10,13) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5594 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 107.4539 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.0853 calculate D2E/DX2 analytically ! ! A4 A(4,1,16) 109.0817 calculate D2E/DX2 analytically ! ! A5 A(4,1,17) 109.9402 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 106.4398 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.9108 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 94.8571 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 116.2572 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 96.7642 calculate D2E/DX2 analytically ! ! A11 A(5,2,20) 119.9692 calculate D2E/DX2 analytically ! ! A12 A(8,2,20) 98.0399 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 119.9135 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 94.8212 calculate D2E/DX2 analytically ! ! A15 A(4,3,21) 116.2633 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 96.7658 calculate D2E/DX2 analytically ! ! A17 A(6,3,21) 119.9725 calculate D2E/DX2 analytically ! ! A18 A(9,3,21) 98.0427 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.5601 calculate D2E/DX2 analytically ! ! A20 A(1,4,18) 109.0811 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 109.9405 calculate D2E/DX2 analytically ! ! A22 A(3,4,18) 107.4611 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 110.0797 calculate D2E/DX2 analytically ! ! A24 A(18,4,19) 106.438 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 118.2141 calculate D2E/DX2 analytically ! ! A26 A(2,5,23) 120.734 calculate D2E/DX2 analytically ! ! A27 A(6,5,23) 120.3249 calculate D2E/DX2 analytically ! ! A28 A(3,6,5) 118.2168 calculate D2E/DX2 analytically ! ! A29 A(3,6,22) 120.7313 calculate D2E/DX2 analytically ! ! A30 A(5,6,22) 120.3282 calculate D2E/DX2 analytically ! ! A31 A(10,7,11) 107.9673 calculate D2E/DX2 analytically ! ! A32 A(2,8,9) 107.5718 calculate D2E/DX2 analytically ! ! A33 A(2,8,10) 100.0102 calculate D2E/DX2 analytically ! ! A34 A(2,8,14) 88.6148 calculate D2E/DX2 analytically ! ! A35 A(9,8,10) 107.0014 calculate D2E/DX2 analytically ! ! A36 A(9,8,14) 126.1516 calculate D2E/DX2 analytically ! ! A37 A(10,8,14) 120.5145 calculate D2E/DX2 analytically ! ! A38 A(3,9,8) 107.5809 calculate D2E/DX2 analytically ! ! A39 A(3,9,11) 99.9865 calculate D2E/DX2 analytically ! ! A40 A(3,9,15) 88.6193 calculate D2E/DX2 analytically ! ! A41 A(8,9,11) 106.9967 calculate D2E/DX2 analytically ! ! A42 A(8,9,15) 126.1588 calculate D2E/DX2 analytically ! ! A43 A(11,9,15) 120.5161 calculate D2E/DX2 analytically ! ! A44 A(7,10,8) 109.0184 calculate D2E/DX2 analytically ! ! A45 A(7,10,13) 116.2244 calculate D2E/DX2 analytically ! ! A46 A(8,10,13) 134.7552 calculate D2E/DX2 analytically ! ! A47 A(7,11,9) 109.0133 calculate D2E/DX2 analytically ! ! A48 A(7,11,12) 116.2145 calculate D2E/DX2 analytically ! ! A49 A(9,11,12) 134.7699 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -32.2351 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 68.4411 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) 169.8865 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,5) 88.4924 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,8) -170.8314 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,20) -69.386 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,5) -155.9864 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) -55.3102 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,20) 46.1353 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0094 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,18) 119.8253 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) -123.8141 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,3) -119.7974 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,18) 0.0185 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,19) 116.3791 calculate D2E/DX2 analytically ! ! D16 D(17,1,4,3) 123.8396 calculate D2E/DX2 analytically ! ! D17 D(17,1,4,18) -116.3445 calculate D2E/DX2 analytically ! ! D18 D(17,1,4,19) 0.0161 calculate D2E/DX2 analytically ! ! D19 D(1,2,5,6) 33.6904 calculate D2E/DX2 analytically ! ! D20 D(1,2,5,23) -156.0466 calculate D2E/DX2 analytically ! ! D21 D(8,2,5,6) -65.8998 calculate D2E/DX2 analytically ! ! D22 D(8,2,5,23) 104.3632 calculate D2E/DX2 analytically ! ! D23 D(20,2,5,6) -169.2543 calculate D2E/DX2 analytically ! ! D24 D(20,2,5,23) 1.0088 calculate D2E/DX2 analytically ! ! D25 D(1,2,8,9) -63.3743 calculate D2E/DX2 analytically ! ! D26 D(1,2,8,10) -174.9262 calculate D2E/DX2 analytically ! ! D27 D(1,2,8,14) 64.3108 calculate D2E/DX2 analytically ! ! D28 D(5,2,8,9) 57.5588 calculate D2E/DX2 analytically ! ! D29 D(5,2,8,10) -53.9931 calculate D2E/DX2 analytically ! ! D30 D(5,2,8,14) -174.7562 calculate D2E/DX2 analytically ! ! D31 D(20,2,8,9) 179.2124 calculate D2E/DX2 analytically ! ! D32 D(20,2,8,10) 67.6605 calculate D2E/DX2 analytically ! ! D33 D(20,2,8,14) -53.1025 calculate D2E/DX2 analytically ! ! D34 D(6,3,4,1) 32.2251 calculate D2E/DX2 analytically ! ! D35 D(6,3,4,18) -88.5072 calculate D2E/DX2 analytically ! ! D36 D(6,3,4,19) 155.9727 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) -68.4319 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,18) 170.8359 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,19) 55.3158 calculate D2E/DX2 analytically ! ! D40 D(21,3,4,1) -169.863 calculate D2E/DX2 analytically ! ! D41 D(21,3,4,18) 69.4048 calculate D2E/DX2 analytically ! ! D42 D(21,3,4,19) -46.1153 calculate D2E/DX2 analytically ! ! D43 D(4,3,6,5) -33.7017 calculate D2E/DX2 analytically ! ! D44 D(4,3,6,22) 156.0129 calculate D2E/DX2 analytically ! ! D45 D(9,3,6,5) 65.8479 calculate D2E/DX2 analytically ! ! D46 D(9,3,6,22) -104.4374 calculate D2E/DX2 analytically ! ! D47 D(21,3,6,5) 169.2075 calculate D2E/DX2 analytically ! ! D48 D(21,3,6,22) -1.0779 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,8) 63.4465 calculate D2E/DX2 analytically ! ! D50 D(4,3,9,11) 174.9864 calculate D2E/DX2 analytically ! ! D51 D(4,3,9,15) -64.2499 calculate D2E/DX2 analytically ! ! D52 D(6,3,9,8) -57.4827 calculate D2E/DX2 analytically ! ! D53 D(6,3,9,11) 54.0572 calculate D2E/DX2 analytically ! ! D54 D(6,3,9,15) 174.8209 calculate D2E/DX2 analytically ! ! D55 D(21,3,9,8) -179.1407 calculate D2E/DX2 analytically ! ! D56 D(21,3,9,11) -67.6008 calculate D2E/DX2 analytically ! ! D57 D(21,3,9,15) 53.1629 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,3) 0.0094 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,22) 170.3354 calculate D2E/DX2 analytically ! ! D60 D(23,5,6,3) -170.2949 calculate D2E/DX2 analytically ! ! D61 D(23,5,6,22) 0.0311 calculate D2E/DX2 analytically ! ! D62 D(11,7,10,8) 0.5301 calculate D2E/DX2 analytically ! ! D63 D(11,7,10,13) -179.0202 calculate D2E/DX2 analytically ! ! D64 D(10,7,11,9) -0.5391 calculate D2E/DX2 analytically ! ! D65 D(10,7,11,12) 178.9923 calculate D2E/DX2 analytically ! ! D66 D(2,8,9,3) -0.0393 calculate D2E/DX2 analytically ! ! D67 D(2,8,9,11) -106.7222 calculate D2E/DX2 analytically ! ! D68 D(2,8,9,15) 101.5119 calculate D2E/DX2 analytically ! ! D69 D(10,8,9,3) 106.6684 calculate D2E/DX2 analytically ! ! D70 D(10,8,9,11) -0.0145 calculate D2E/DX2 analytically ! ! D71 D(10,8,9,15) -151.7804 calculate D2E/DX2 analytically ! ! D72 D(14,8,9,3) -101.5739 calculate D2E/DX2 analytically ! ! D73 D(14,8,9,11) 151.7433 calculate D2E/DX2 analytically ! ! D74 D(14,8,9,15) -0.0226 calculate D2E/DX2 analytically ! ! D75 D(2,8,10,7) 111.6798 calculate D2E/DX2 analytically ! ! D76 D(2,8,10,13) -68.8883 calculate D2E/DX2 analytically ! ! D77 D(9,8,10,7) -0.3165 calculate D2E/DX2 analytically ! ! D78 D(9,8,10,13) 179.1154 calculate D2E/DX2 analytically ! ! D79 D(14,8,10,7) -153.988 calculate D2E/DX2 analytically ! ! D80 D(14,8,10,13) 25.4439 calculate D2E/DX2 analytically ! ! D81 D(3,9,11,7) -111.6543 calculate D2E/DX2 analytically ! ! D82 D(3,9,11,12) 68.9378 calculate D2E/DX2 analytically ! ! D83 D(8,9,11,7) 0.341 calculate D2E/DX2 analytically ! ! D84 D(8,9,11,12) -179.0669 calculate D2E/DX2 analytically ! ! D85 D(15,9,11,7) 154.0221 calculate D2E/DX2 analytically ! ! D86 D(15,9,11,12) -25.3857 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352226 1.022851 -0.167906 2 6 0 -3.190484 0.336394 0.465269 3 6 0 -2.521251 2.619319 -0.842011 4 6 0 -3.976713 2.303750 -0.901239 5 6 0 -1.932035 0.411231 -0.127350 6 6 0 -1.587601 1.586355 -0.800366 7 8 0 -0.550654 2.216944 2.282087 8 6 0 -2.862022 1.868774 1.954922 9 6 0 -2.515476 3.053601 1.276876 10 6 0 -1.618370 1.350557 2.589529 11 6 0 -1.057438 3.268147 1.492593 12 8 0 -0.255136 4.123435 1.154208 13 8 0 -1.347668 0.388439 3.290130 14 1 0 -3.841447 1.630634 2.377501 15 1 0 -3.177592 3.900171 1.078287 16 1 0 -4.813152 0.301414 -0.899486 17 1 0 -5.138813 1.239604 0.602890 18 1 0 -4.256410 2.201686 -1.987272 19 1 0 -4.574334 3.164462 -0.498871 20 1 0 -3.428602 -0.494839 1.149059 21 1 0 -2.223237 3.616718 -1.204683 22 1 0 -0.554253 1.748059 -1.143071 23 1 0 -1.172521 -0.361592 0.065736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490563 0.000000 3 C 2.521031 2.714517 0.000000 4 C 1.522988 2.521109 1.490456 0.000000 5 C 2.496608 1.393016 2.394488 2.891582 0.000000 6 C 2.891486 2.394466 1.393002 2.496535 1.397320 7 O 4.677635 3.715642 3.715528 4.677497 3.312733 8 C 2.728130 2.162207 2.915867 3.096675 2.706504 9 C 3.095964 2.915057 2.162942 2.727943 3.048668 10 C 3.896769 2.830645 3.768345 4.319238 2.891738 11 C 4.319056 3.768350 2.830920 3.896494 3.398692 12 O 5.305446 4.840721 3.373802 4.624527 4.270227 13 O 4.624700 3.373206 4.840322 5.305456 3.467156 14 H 2.666344 2.399050 3.617413 3.349854 3.377437 15 H 3.348393 3.616140 2.399773 2.665648 3.895854 16 H 1.126114 2.120574 3.260184 2.170020 2.984810 17 H 1.122421 2.151909 3.292869 2.178369 3.391590 18 H 2.170006 3.260440 2.120569 1.126106 3.473868 19 H 2.178387 3.292807 2.151761 1.122442 3.834066 20 H 2.211529 1.102369 3.805999 3.512300 2.165617 21 H 3.512213 3.805894 1.102337 2.211479 3.394200 22 H 3.987664 3.395477 2.172283 3.475702 2.171884 23 H 3.475887 2.172322 3.395425 3.987804 1.100634 6 7 8 9 10 6 C 0.000000 7 O 3.312765 0.000000 8 C 3.048855 2.360229 0.000000 9 C 2.707156 2.360290 1.408423 0.000000 10 C 3.398225 1.408959 1.489276 2.329853 0.000000 11 C 2.892604 1.408956 2.329918 1.489442 2.279269 12 O 3.468803 2.234759 3.538431 2.503743 3.406964 13 O 4.269043 2.234908 2.503485 3.538368 1.220570 14 H 3.896232 3.343977 1.092958 2.234818 2.250660 15 H 3.378040 3.344128 2.234871 1.092940 3.348963 16 H 3.473483 5.653367 3.796205 4.194091 4.845674 17 H 3.834119 4.982579 2.721695 3.259868 4.043830 18 H 2.984949 5.653342 4.194763 3.796218 5.350774 19 H 3.391445 4.982120 3.260663 2.721115 4.643941 20 H 3.394247 4.113405 2.560682 3.666273 2.959287 21 H 2.165613 4.112720 3.666941 2.561374 4.460649 22 H 1.100637 3.457104 3.864961 3.377421 3.901622 23 H 2.171847 3.456555 3.376087 3.864444 3.082169 11 12 13 14 15 11 C 0.000000 12 O 1.220536 0.000000 13 O 3.407065 4.439142 0.000000 14 H 3.348913 4.535651 2.931701 0.000000 15 H 2.250813 2.931955 4.535761 2.698047 0.000000 16 H 5.350602 6.292934 5.437833 3.667380 4.420147 17 H 4.643725 5.698310 4.724247 2.232780 3.339312 18 H 4.845639 5.438033 6.292822 4.421485 3.666927 19 H 4.042925 4.723111 5.698614 3.341148 2.231498 20 H 4.460998 5.603514 3.113623 2.489406 4.402741 21 H 2.959035 3.113608 5.602833 4.403995 2.490601 22 H 3.083924 3.318037 4.704396 4.818076 4.055604 23 H 3.901816 4.705511 3.315108 4.054181 4.817488 16 17 18 19 20 16 H 0.000000 17 H 1.800942 0.000000 18 H 2.259264 2.900548 0.000000 19 H 2.900788 2.288579 1.800930 0.000000 20 H 2.597601 2.496280 4.218185 4.173591 0.000000 21 H 4.218062 4.173556 2.597797 2.496069 4.888548 22 H 4.504480 4.932048 3.824188 4.310712 4.306545 23 H 3.824320 4.310897 4.505064 4.931953 2.506241 21 22 23 21 H 0.000000 22 H 2.506230 0.000000 23 H 4.306380 2.508803 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401781 0.760975 -0.516069 2 6 0 -1.303304 1.357313 0.296030 3 6 0 -1.303277 -1.357203 0.297690 4 6 0 -2.401644 -0.762012 -0.515204 5 6 0 -0.846052 0.699422 1.435589 6 6 0 -0.846143 -0.697898 1.436461 7 8 0 2.154646 -0.000115 0.218767 8 6 0 0.277540 0.704200 -1.026663 9 6 0 0.277320 -0.704223 -1.026563 10 6 0 1.466949 1.139526 -0.243246 11 6 0 1.466952 -1.139742 -0.243278 12 8 0 1.949602 -2.219616 0.057773 13 8 0 1.949163 2.219526 0.058189 14 1 0 -0.141888 1.348974 -1.803132 15 1 0 -0.142571 -1.349073 -1.802692 16 1 0 -3.376239 1.129276 -0.088378 17 1 0 -2.352935 1.143171 -1.570284 18 1 0 -3.376170 -1.129988 -0.087410 19 1 0 -2.352433 -1.145408 -1.568988 20 1 0 -1.153521 2.444333 0.190340 21 1 0 -1.152948 -2.444214 0.193027 22 1 0 -0.349278 -1.253194 2.246506 23 1 0 -0.348661 1.255609 2.244696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577385 0.8581369 0.6509890 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 468.6222710778 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: \\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\exo endo\endo\endo_opt_fre.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) = -0.515046595459E-01 A.U. after 2 cycles Convg = 0.5404D-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=6.34D-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= 11 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=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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 -- -1.55274 -1.45885 -1.44116 -1.36648 -1.22987 Alpha occ. eigenvalues -- -1.19316 -1.18303 -0.96997 -0.89293 -0.87032 Alpha occ. eigenvalues -- -0.83219 -0.81050 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62923 -0.60027 -0.58564 -0.57160 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54055 -0.52975 -0.52504 Alpha occ. eigenvalues -- -0.47999 -0.47292 -0.45831 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36845 -0.34503 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05601 0.06850 Alpha virt. eigenvalues -- 0.06912 0.09387 0.10658 0.11415 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12819 0.13415 0.13822 0.14166 Alpha virt. eigenvalues -- 0.14324 0.14625 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15828 0.16198 0.17503 0.18344 0.19152 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083534 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150311 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150374 7 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 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 H 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 H 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 C 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 C 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 C 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 O 6.258668 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206716 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206904 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678879 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678892 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265230 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 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 H 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 H 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 C 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 C 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 C 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 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265254 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826703 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826702 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900619 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909915 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900616 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909926 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861286 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861272 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847304 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847282 Mulliken atomic charges: 1 1 C -0.140030 2 C -0.083564 3 C -0.083534 4 C -0.140020 5 C -0.150311 6 C -0.150374 7 O -0.258668 8 C -0.206716 9 C -0.206904 10 C 0.321121 11 C 0.321108 12 O -0.265230 13 O -0.265254 14 H 0.173297 15 H 0.173298 16 H 0.099381 17 H 0.090085 18 H 0.099384 19 H 0.090074 20 H 0.138714 21 H 0.138728 22 H 0.152696 23 H 0.152718 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049436 2 C 0.055151 3 C 0.055194 4 C 0.049438 5 C 0.002407 6 C 0.002322 7 O -0.258668 8 C -0.033419 9 C -0.033606 10 C 0.321121 11 C 0.321108 12 O -0.265230 13 O -0.265254 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041836 2 C -0.067074 3 C -0.066638 4 C -0.041859 5 C -0.188827 6 C -0.189047 7 O -0.809745 8 C -0.150246 9 C -0.150711 10 C 1.114815 11 C 1.115073 12 O -0.711086 13 O -0.710923 14 H 0.116840 15 H 0.116854 16 H 0.050486 17 H 0.036062 18 H 0.050502 19 H 0.036056 20 H 0.098221 21 H 0.098164 22 H 0.147452 23 H 0.147464 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044712 2 C 0.031148 3 C 0.031526 4 C 0.044699 5 C -0.041363 6 C -0.041595 7 O -0.809745 8 C -0.033405 9 C -0.033857 10 C 1.114815 11 C 1.115073 12 O -0.711086 13 O -0.710923 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8549 Y= 0.0003 Z= -1.9288 Tot= 6.1645 N-N= 4.686222710778D+02 E-N=-8.394481631419D+02 KE=-4.711699310202D+01 Exact polarizability: 98.559 -0.003 121.596 -0.838 0.002 82.640 Approx polarizability: 66.300 -0.005 116.034 -0.801 0.006 72.242 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 --- -805.9841 -0.6072 -0.3856 -0.0104 0.5355 1.5241 Low frequencies --- 3.2008 62.4255 111.7567 ****** 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 -- -805.9841 62.4253 111.7566 Red. masses -- 6.7038 4.3332 6.8018 Frc consts -- 2.5658 0.0099 0.0501 IR Inten -- 71.6996 1.5342 3.4370 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.11 0.11 0.04 0.00 0.07 2 6 -0.24 0.07 0.25 0.09 -0.03 0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 0.13 0.00 -0.05 4 6 0.01 0.00 0.00 -0.01 0.11 -0.11 0.04 0.00 0.07 5 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 0.27 0.00 -0.11 6 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 0.27 0.00 -0.11 7 8 0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 0.10 8 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 0.01 0.00 -0.17 9 6 0.23 0.12 -0.23 0.02 -0.06 0.03 0.01 0.00 -0.17 10 6 0.02 0.00 0.01 -0.02 0.02 -0.08 -0.11 0.00 0.01 11 6 0.02 0.00 0.01 0.02 0.02 0.08 -0.11 0.00 0.01 12 8 -0.01 0.00 0.00 0.03 0.06 0.19 -0.21 -0.01 0.15 13 8 -0.01 0.00 0.00 -0.03 0.06 -0.19 -0.20 0.01 0.15 14 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 0.04 0.01 -0.17 15 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 0.04 -0.01 -0.17 16 1 -0.05 -0.02 -0.08 0.06 0.07 0.25 0.09 0.00 0.17 17 1 0.08 0.01 0.01 -0.07 0.27 0.17 -0.06 0.00 0.06 18 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 0.09 0.00 0.17 19 1 0.08 -0.01 0.01 0.07 0.27 -0.17 -0.07 0.00 0.06 20 1 -0.06 0.02 0.03 0.18 -0.04 0.19 0.12 0.00 -0.07 21 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 0.12 0.00 -0.07 22 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 0.38 0.00 -0.17 23 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 0.37 0.00 -0.17 4 5 6 A A A Frequencies -- 113.6051 166.3694 188.0333 Red. masses -- 7.1863 15.5178 2.2223 Frc consts -- 0.0546 0.2531 0.0463 IR Inten -- 0.2329 0.9913 0.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 2 6 0.11 0.07 -0.06 0.02 0.00 0.00 -0.09 0.05 0.02 3 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 4 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 5 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 6 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 7 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 8 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 9 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 10 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 11 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 12 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 13 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 14 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 15 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 16 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 17 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 18 1 -0.07 0.16 -0.11 0.01 0.00 0.04 0.11 -0.24 -0.37 19 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 20 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 21 1 -0.23 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 22 1 -0.14 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 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 -- 221.6273 241.5036 340.2964 Red. masses -- 4.0734 3.2264 3.0427 Frc consts -- 0.1179 0.1109 0.2076 IR Inten -- 4.6848 0.6145 0.4200 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 2 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 5 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 6 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 7 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 8 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 9 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 10 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 11 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 12 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 13 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 14 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 15 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 16 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 0.03 0.00 0.33 17 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 18 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.34 19 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 20 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 21 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 22 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 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 -- 392.2483 447.5742 492.3933 Red. masses -- 10.8496 7.7068 2.1128 Frc consts -- 0.9835 0.9096 0.3018 IR Inten -- 18.5069 0.2216 0.3101 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 0.01 0.01 2 6 -0.03 0.01 0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 3 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 4 6 0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 5 6 0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 6 6 0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 -0.08 7 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 8 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 9 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 10 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 11 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 12 8 0.32 0.28 0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 13 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 14 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 15 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 16 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 0.09 0.01 0.19 17 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 18 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 19 1 0.17 0.01 -0.05 0.03 0.01 0.04 0.14 0.04 -0.02 20 1 -0.10 0.02 0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 21 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 22 1 0.07 0.00 0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 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 -- 549.6136 583.1639 600.5962 Red. masses -- 6.4147 5.5386 5.4316 Frc consts -- 1.1417 1.1098 1.1544 IR Inten -- 11.8580 0.8253 0.8010 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.06 -0.18 0.20 -0.12 0.15 0.03 0.11 2 6 0.04 0.02 0.04 -0.09 -0.06 -0.12 0.05 0.31 -0.02 3 6 -0.04 0.02 -0.04 0.09 -0.06 0.12 0.05 -0.31 -0.02 4 6 -0.06 -0.09 -0.06 0.18 0.20 0.12 0.15 -0.03 0.11 5 6 0.01 0.06 0.06 -0.10 -0.18 -0.17 -0.11 0.02 -0.19 6 6 -0.01 0.06 -0.06 0.10 -0.18 0.17 -0.11 -0.02 -0.19 7 8 0.00 -0.20 0.00 0.00 -0.06 0.00 0.01 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 6 -0.19 0.13 -0.01 -0.06 0.05 0.02 -0.04 0.01 0.05 10 6 0.23 -0.13 0.04 0.09 -0.04 0.00 -0.07 0.00 0.08 11 6 -0.23 -0.13 -0.04 -0.09 -0.04 0.00 -0.07 0.00 0.08 12 8 0.19 0.09 0.09 0.05 0.03 0.02 0.02 0.01 -0.02 13 8 -0.19 0.09 -0.09 -0.05 0.03 -0.02 0.02 -0.01 -0.02 14 1 0.32 0.33 0.11 0.12 0.09 -0.01 -0.06 0.00 0.06 15 1 -0.32 0.33 -0.11 -0.12 0.09 0.01 -0.06 0.00 0.06 16 1 0.08 -0.10 0.12 -0.19 0.14 -0.08 0.16 -0.13 0.28 17 1 0.05 -0.05 0.07 -0.28 0.17 -0.12 -0.11 -0.03 0.08 18 1 -0.08 -0.10 -0.12 0.19 0.14 0.09 0.16 0.13 0.28 19 1 -0.05 -0.05 -0.07 0.28 0.17 0.12 -0.11 0.03 0.08 20 1 -0.03 0.02 -0.02 0.06 -0.06 0.06 0.07 0.30 0.00 21 1 0.03 0.02 0.02 -0.06 -0.06 -0.06 0.07 -0.30 0.00 22 1 0.05 0.02 -0.12 0.09 -0.04 0.26 -0.15 0.19 -0.01 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 -- 677.8364 698.3337 732.3474 Red. masses -- 7.2695 12.1325 5.9005 Frc consts -- 1.9679 3.4860 1.8645 IR Inten -- 6.6154 1.3983 5.9383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 2 6 0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 3 6 0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 4 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 5 6 0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 6 6 0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 7 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 0.02 0.00 8 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 9 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 10 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 11 6 -0.26 0.04 0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 12 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 13 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 14 1 0.31 0.09 -0.15 0.01 0.25 0.14 0.41 -0.19 -0.20 15 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 -0.41 -0.19 0.20 16 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 17 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 18 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 19 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 20 1 0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 21 1 0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 22 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 -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 -- 773.2940 800.3275 801.7585 Red. masses -- 6.3607 1.2578 1.1393 Frc consts -- 2.2410 0.4747 0.4315 IR Inten -- 2.2993 1.0277 62.4692 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 2 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 5 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 6 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 7 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 9 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 10 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 15 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 16 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 17 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 18 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 19 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.13 0.08 -0.01 20 1 -0.13 0.05 0.12 -0.07 0.05 0.03 0.39 -0.08 -0.27 21 1 0.13 0.05 -0.12 -0.07 -0.05 0.03 0.39 0.08 -0.27 22 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 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 -- 879.5827 895.8487 974.0272 Red. masses -- 1.5246 1.1395 1.5962 Frc consts -- 0.6949 0.5388 0.8922 IR Inten -- 1.6531 15.7940 0.1926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 2 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 4 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 5 6 -0.01 0.05 0.08 -0.05 -0.01 0.03 0.10 0.04 0.03 6 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 8 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 9 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 10 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 11 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.02 0.06 -0.01 0.35 -0.09 -0.31 0.30 -0.15 -0.31 15 1 -0.01 0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 16 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 17 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 18 1 0.15 0.02 0.19 0.01 0.11 0.09 0.12 0.03 0.14 19 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 20 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 21 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 22 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 23 1 0.18 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 25 26 27 A A A Frequencies -- 980.7396 982.9208 995.1560 Red. masses -- 1.3122 1.4267 1.8994 Frc consts -- 0.7437 0.8121 1.1083 IR Inten -- 1.7880 6.1623 0.0652 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 2 6 0.06 -0.04 -0.05 -0.02 0.02 0.01 0.00 0.12 0.00 3 6 0.06 0.04 -0.05 0.02 0.02 -0.01 0.00 0.12 0.00 4 6 0.01 0.03 0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 5 6 -0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 6 6 -0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.00 -0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 9 6 0.01 0.00 -0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 10 6 -0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 11 6 -0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.01 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.24 0.18 0.26 -0.22 0.11 0.22 0.34 -0.15 -0.31 15 1 -0.24 -0.18 0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 16 1 0.07 0.16 -0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 17 1 0.05 -0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 18 1 0.07 -0.16 -0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 19 1 0.05 0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 20 1 -0.38 0.05 0.23 0.20 -0.03 -0.14 0.27 0.06 -0.14 21 1 -0.38 -0.05 0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 22 1 0.19 0.01 -0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 23 1 0.19 -0.01 -0.15 -0.49 0.03 0.26 -0.10 -0.08 -0.02 28 29 30 A A A Frequencies -- 1058.7199 1060.3948 1071.2697 Red. masses -- 2.1781 1.6527 1.9850 Frc consts -- 1.4384 1.0949 1.3421 IR Inten -- 1.7629 2.3361 7.1071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 2 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 3 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 4 6 -0.10 -0.14 -0.07 0.01 0.00 -0.12 -0.02 0.00 0.04 5 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 6 6 0.01 0.02 0.02 0.05 0.01 0.04 -0.02 0.00 0.00 7 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 8 6 -0.03 0.02 -0.05 0.04 -0.02 -0.01 0.06 -0.03 0.09 9 6 -0.03 -0.01 -0.05 -0.05 -0.02 0.00 -0.06 -0.03 -0.09 10 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 11 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 12 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 13 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 14 1 -0.04 0.19 0.11 -0.06 0.19 0.23 0.56 0.30 0.08 15 1 -0.05 -0.20 0.11 0.05 0.19 -0.22 -0.56 0.30 -0.08 16 1 -0.07 0.16 -0.08 -0.11 0.08 -0.20 0.09 0.00 0.15 17 1 -0.09 0.17 -0.05 0.40 0.13 0.16 -0.11 0.04 -0.02 18 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 -0.09 0.01 -0.15 19 1 -0.07 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 20 1 0.26 0.09 0.45 -0.21 0.01 0.09 0.04 -0.03 -0.04 21 1 0.25 -0.09 0.45 0.22 0.01 -0.07 -0.04 -0.03 0.04 22 1 0.08 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 23 1 0.09 -0.17 0.08 -0.03 0.19 -0.17 -0.03 0.02 0.02 31 32 33 A A A Frequencies -- 1093.9967 1099.4211 1099.7463 Red. masses -- 1.6456 2.2380 1.7799 Frc consts -- 1.1604 1.5938 1.2683 IR Inten -- 5.2216 7.7876 13.9235 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 0.01 -0.02 0.00 0.10 0.01 0.02 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 3 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.10 -0.08 -0.03 4 6 0.03 0.03 0.02 0.02 0.02 0.01 -0.10 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 7 8 0.03 0.00 0.03 0.16 0.00 0.10 0.01 -0.06 0.00 8 6 -0.11 0.03 -0.07 -0.12 -0.01 -0.09 -0.04 0.02 0.00 9 6 -0.11 -0.03 -0.07 -0.12 0.01 -0.09 0.03 0.02 -0.01 10 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 0.02 0.00 11 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 0.01 0.00 12 8 0.02 -0.06 0.02 0.04 -0.06 0.02 0.00 0.01 0.00 13 8 0.02 0.06 0.02 0.04 0.06 0.02 0.00 0.02 0.00 14 1 0.27 0.54 0.16 -0.42 -0.43 -0.28 0.00 -0.14 -0.15 15 1 0.27 -0.55 0.16 -0.42 0.44 -0.29 -0.03 -0.11 0.13 16 1 -0.06 -0.20 -0.01 -0.02 -0.03 -0.04 0.23 0.18 0.22 17 1 0.06 0.05 0.05 -0.01 -0.05 -0.01 0.08 0.25 0.10 18 1 -0.05 0.19 -0.01 0.00 0.01 -0.02 -0.23 0.18 -0.23 19 1 0.06 -0.05 0.05 0.00 0.02 0.00 -0.08 0.25 -0.10 20 1 0.03 -0.03 -0.16 -0.04 0.00 -0.04 0.05 -0.11 -0.16 21 1 0.03 0.03 -0.16 -0.03 0.01 -0.06 -0.05 -0.11 0.16 22 1 -0.03 -0.03 -0.01 0.00 -0.03 -0.01 0.14 0.34 0.19 23 1 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.14 0.34 -0.19 34 35 36 A A A Frequencies -- 1165.4468 1170.7268 1182.0199 Red. masses -- 1.2124 1.1503 1.2225 Frc consts -- 0.9702 0.9289 1.0064 IR Inten -- 1.6852 1.5707 0.7487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 2 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 3 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 4 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 5 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 6 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 9 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 15 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 16 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 17 1 -0.26 -0.35 -0.18 -0.05 -0.41 -0.09 0.00 0.11 0.03 18 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 19 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 20 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 21 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 22 1 0.03 -0.01 0.05 -0.01 -0.06 -0.02 0.13 0.38 0.25 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 -- 1201.5378 1204.0797 1208.9009 Red. masses -- 1.4140 1.1496 3.0715 Frc consts -- 1.2028 0.9820 2.6447 IR Inten -- 1.1213 33.1129 234.0295 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 2 6 -0.03 -0.08 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 3 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 4 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 5 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 8 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 9 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 10 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 11 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 13 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 14 1 0.07 0.00 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 15 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 16 1 0.13 0.11 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 17 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 18 1 0.13 -0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 19 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 20 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.19 0.00 -0.31 21 1 0.14 0.09 0.16 0.33 0.01 0.46 0.19 0.00 0.31 22 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 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 -- 1240.4136 1306.3591 1335.6680 Red. masses -- 1.1165 2.8413 1.3214 Frc consts -- 1.0121 2.8569 1.3889 IR Inten -- 2.7009 10.8599 0.0566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 2 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 -0.02 -0.06 3 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 -0.02 0.06 4 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 5 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.06 -0.04 6 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.06 0.04 7 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 6 -0.02 -0.01 0.00 0.19 0.08 0.16 0.01 0.01 0.01 9 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.08 0.04 0.05 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 14 1 0.03 0.00 -0.02 -0.23 -0.57 -0.17 -0.03 -0.04 -0.01 15 1 0.03 0.00 -0.02 0.23 -0.56 0.17 0.03 -0.04 0.01 16 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 0.11 0.21 0.07 17 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 0.15 0.22 0.10 18 1 0.19 -0.35 0.16 0.04 -0.03 0.05 -0.11 0.21 -0.07 19 1 0.25 -0.39 0.14 0.02 -0.01 0.01 -0.15 0.22 -0.10 20 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 0.21 -0.02 0.30 21 1 -0.17 0.01 -0.20 0.05 0.01 0.02 -0.21 -0.02 -0.30 22 1 -0.02 -0.04 -0.03 0.01 0.08 0.04 -0.07 -0.39 -0.22 23 1 -0.02 0.04 -0.03 -0.01 0.08 -0.04 0.07 -0.39 0.22 43 44 45 A A A Frequencies -- 1391.3253 1391.4266 1403.8548 Red. masses -- 8.0464 1.1135 1.4336 Frc consts -- 9.1772 1.2702 1.6646 IR Inten -- 207.7798 2.7189 10.4220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.03 -0.05 0.02 -0.08 -0.08 -0.06 2 6 0.00 0.01 -0.01 0.01 0.02 0.01 0.02 0.04 0.00 3 6 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.04 0.00 4 6 -0.02 0.00 -0.01 -0.03 -0.05 -0.02 -0.08 0.08 -0.05 5 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.02 0.02 6 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 0.02 7 8 0.28 0.00 0.19 0.00 0.00 0.00 -0.01 0.00 -0.01 8 6 0.12 0.03 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.12 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.34 0.22 -0.24 0.00 0.00 0.00 0.02 -0.01 0.01 11 6 -0.34 -0.22 -0.24 0.00 0.00 0.00 0.02 0.01 0.01 12 8 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.23 0.24 0.18 0.03 0.01 0.00 -0.04 -0.02 0.00 15 1 0.23 -0.24 0.18 -0.03 0.02 0.00 -0.04 0.02 0.00 16 1 0.02 -0.07 0.11 -0.07 0.25 -0.41 0.11 -0.17 0.41 17 1 0.13 -0.04 -0.01 -0.44 0.24 0.08 0.48 -0.11 -0.03 18 1 0.03 0.10 0.16 0.07 0.25 0.41 0.11 0.17 0.42 19 1 0.18 0.07 -0.02 0.43 0.24 -0.08 0.48 0.12 -0.03 20 1 0.03 0.01 0.02 0.02 0.01 0.01 0.10 0.04 0.10 21 1 0.03 -0.01 0.02 -0.02 0.01 -0.01 0.10 -0.04 0.10 22 1 0.00 -0.01 0.01 0.01 0.04 0.03 0.01 -0.04 0.00 23 1 0.00 0.01 0.01 -0.01 0.04 -0.03 0.01 0.04 0.00 46 47 48 A A A Frequencies -- 1408.2042 1441.4456 1480.1470 Red. masses -- 2.1001 2.3175 5.6597 Frc consts -- 2.4537 2.8370 7.3056 IR Inten -- 1.5149 3.1192 98.0457 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 2 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 3 6 -0.02 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 4 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 5 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 6 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 15 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 16 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 17 1 0.21 -0.38 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 18 1 -0.05 0.34 0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 19 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 20 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 21 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.05 0.12 -0.01 -0.11 22 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 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 -- 1544.8868 1672.4667 1695.4893 Red. masses -- 4.5381 9.5407 8.4349 Frc consts -- 6.3814 15.7234 14.2863 IR Inten -- 2.8125 13.5326 18.2172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 -0.07 -0.01 -0.06 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 0.21 -0.13 0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 -0.21 -0.14 -0.34 4 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 0.07 -0.01 0.06 5 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 -0.14 0.19 -0.31 6 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 0.14 0.19 0.31 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.01 0.06 0.00 -0.01 0.33 0.03 -0.02 0.00 0.00 9 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 0.02 0.01 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 0.05 -0.01 -0.04 15 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 -0.05 -0.01 0.04 16 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 -0.03 -0.01 -0.04 17 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 -0.14 -0.05 -0.04 18 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 0.03 -0.01 0.04 19 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 0.14 -0.05 0.04 20 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 -0.11 -0.15 -0.08 21 1 -0.19 0.05 -0.34 0.04 0.10 0.12 0.11 -0.15 0.08 22 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 0.04 -0.30 0.00 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 -- 2099.3446 2175.7792 2985.5807 Red. masses -- 13.1581 12.8779 1.0862 Frc consts -- 34.1672 35.9190 5.7044 IR Inten -- 616.9051 199.6477 0.5084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.01 0.00 0.01 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 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 10 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 11 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 12 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 13 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 14 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 15 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 20 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 21 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.01 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 -- 3008.0981 3078.3923 3079.2852 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8250 5.8568 5.8771 IR Inten -- 11.2834 6.3281 2.0346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.51 -0.20 -0.21 0.32 -0.11 -0.16 0.37 -0.13 -0.18 17 1 0.00 0.14 -0.36 -0.04 -0.18 0.53 -0.04 -0.19 0.56 18 1 0.51 0.20 -0.21 0.35 0.12 -0.17 -0.35 -0.12 0.17 19 1 0.00 -0.14 -0.36 -0.04 0.20 0.57 0.04 -0.18 -0.51 20 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 3164.5383 3165.5229 3179.4892 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3638 6.3612 6.4200 IR Inten -- 49.1217 10.9453 46.1802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 3 6 0.01 -0.05 -0.01 -0.01 0.06 0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 6 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.03 -0.04 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 15 1 -0.01 -0.01 -0.01 0.01 0.01 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 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.10 0.74 -0.08 0.08 0.60 -0.06 -0.02 -0.16 0.02 21 1 -0.08 0.61 0.06 0.10 -0.73 -0.07 0.02 -0.16 -0.02 22 1 0.06 -0.07 0.10 -0.09 0.11 -0.15 0.31 -0.35 0.51 23 1 -0.08 -0.09 -0.13 -0.08 -0.09 -0.13 -0.31 -0.35 -0.51 61 62 63 A A A Frequencies -- 3189.8578 3220.0220 3226.8360 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6012 6.6713 IR Inten -- 73.8218 52.8716 86.2671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 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 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 9 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 -0.02 0.28 -0.42 0.50 -0.27 0.41 -0.49 15 1 -0.01 -0.02 -0.02 -0.27 -0.41 -0.49 -0.27 -0.42 -0.50 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 21 1 -0.03 0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 22 1 -0.30 0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 0.02 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 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.909702103.092492772.30669 X 0.99984 0.00003 0.01763 Y -0.00003 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): 1.25774 0.85814 0.65099 1 imaginary frequencies ignored. Zero-point vibrational energy 485708.2 (Joules/Mol) 116.08705 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.79 163.45 239.37 270.54 (Kelvin) 318.87 347.47 489.61 564.36 643.96 708.44 790.77 839.04 864.12 975.25 1004.75 1053.68 1112.60 1151.49 1153.55 1265.52 1288.92 1401.41 1411.06 1414.20 1431.81 1523.26 1525.67 1541.32 1574.02 1581.82 1582.29 1676.82 1684.41 1700.66 1728.74 1732.40 1739.34 1784.68 1879.56 1921.73 2001.80 2001.95 2019.83 2026.09 2073.92 2129.60 2222.74 2406.30 2439.43 3020.48 3130.46 4295.58 4327.98 4429.11 4430.40 4553.06 4554.48 4574.57 4589.49 4632.89 4642.69 Zero-point correction= 0.184996 (Hartree/Particle) Thermal correction to Energy= 0.195186 Thermal correction to Enthalpy= 0.196130 Thermal correction to Gibbs Free Energy= 0.148852 Sum of electronic and zero-point Energies= 0.133492 Sum of electronic and thermal Energies= 0.143681 Sum of electronic and thermal Enthalpies= 0.144626 Sum of electronic and thermal Free Energies= 0.097348 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.446 99.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.485 27.563 Vibration 1 0.597 1.972 4.379 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 1.946 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.992 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.141 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.341078D-68 -68.467147 -157.651432 Total V=0 0.421842D+17 16.625150 38.280822 Vib (Bot) 0.352719D-82 -82.452571 -189.854061 Vib (Bot) 1 0.330705D+01 0.519440 1.196056 Vib (Bot) 2 0.183197D+01 0.262918 0.605392 Vib (Bot) 3 0.180144D+01 0.255619 0.588584 Vib (Bot) 4 0.121274D+01 0.083767 0.192880 Vib (Bot) 5 0.106515D+01 0.027409 0.063111 Vib (Bot) 6 0.891896D+00 -0.049686 -0.114406 Vib (Bot) 7 0.811359D+00 -0.090787 -0.209044 Vib (Bot) 8 0.545555D+00 -0.263162 -0.605953 Vib (Bot) 9 0.456960D+00 -0.340122 -0.783160 Vib (Bot) 10 0.383902D+00 -0.415780 -0.957369 Vib (Bot) 11 0.336031D+00 -0.473621 -1.090552 Vib (Bot) 12 0.285638D+00 -0.544183 -1.253029 Vib (Bot) 13 0.260474D+00 -0.584236 -1.345252 Vib (Bot) 14 0.248467D+00 -0.604732 -1.392446 Vib (V=0) 0.436240D+03 2.639725 6.078192 Vib (V=0) 1 0.384463D+01 0.584855 1.346678 Vib (V=0) 2 0.239898D+01 0.380026 0.875042 Vib (V=0) 3 0.236954D+01 0.374664 0.862695 Vib (V=0) 4 0.181177D+01 0.258102 0.594303 Vib (V=0) 5 0.167666D+01 0.224446 0.516805 Vib (V=0) 6 0.152249D+01 0.182553 0.420345 Vib (V=0) 7 0.145305D+01 0.162281 0.373665 Vib (V=0) 8 0.124002D+01 0.093429 0.215128 Vib (V=0) 9 0.117736D+01 0.070908 0.163272 Vib (V=0) 10 0.113038D+01 0.053225 0.122555 Vib (V=0) 11 0.110243D+01 0.042349 0.097513 Vib (V=0) 12 0.107584D+01 0.031747 0.073100 Vib (V=0) 13 0.106378D+01 0.026851 0.061828 Vib (V=0) 14 0.105833D+01 0.024622 0.056695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103540D+07 6.015109 13.850299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008726 0.000014532 0.000020957 2 6 -0.000035307 -0.000073152 -0.000084863 3 6 0.000028039 -0.000043442 -0.000058789 4 6 -0.000064873 0.000007693 0.000040822 5 6 0.000031295 0.000052444 0.000006394 6 6 0.000015513 -0.000008667 0.000037982 7 8 -0.000019414 -0.000026071 0.000021091 8 6 0.000013795 0.000041580 -0.000000757 9 6 0.000177657 0.000029136 0.000047648 10 6 -0.000015879 0.000006823 -0.000020619 11 6 -0.000192050 -0.000060495 0.000010994 12 8 0.000012730 0.000036751 -0.000030955 13 8 0.000008551 0.000020564 0.000001304 14 1 0.000018013 0.000003225 -0.000006654 15 1 0.000022978 -0.000020182 -0.000001995 16 1 0.000001966 0.000004606 -0.000001732 17 1 0.000001242 -0.000003743 0.000007909 18 1 0.000002687 -0.000004951 -0.000004607 19 1 -0.000006897 -0.000001152 -0.000006949 20 1 -0.000003037 0.000011746 0.000013935 21 1 -0.000000714 0.000019948 0.000006262 22 1 0.000000195 -0.000002507 0.000014637 23 1 -0.000005214 -0.000004686 -0.000012017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192050 RMS 0.000041239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171007 RMS 0.000017979 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 --- -0.06629 0.00127 0.00419 0.00818 0.00875 Eigenvalues --- 0.01084 0.01171 0.01252 0.01807 0.01833 Eigenvalues --- 0.02287 0.02374 0.02497 0.03111 0.03415 Eigenvalues --- 0.03424 0.03521 0.03707 0.03751 0.03843 Eigenvalues --- 0.03868 0.04381 0.04922 0.04969 0.05166 Eigenvalues --- 0.05803 0.07195 0.07236 0.07873 0.07963 Eigenvalues --- 0.08726 0.10411 0.11071 0.11131 0.11738 Eigenvalues --- 0.13288 0.14508 0.16721 0.17269 0.25172 Eigenvalues --- 0.30781 0.31501 0.31748 0.32145 0.33611 Eigenvalues --- 0.34558 0.35180 0.35264 0.35500 0.36198 Eigenvalues --- 0.37229 0.37823 0.38926 0.39522 0.40335 Eigenvalues --- 0.40588 0.44245 0.49737 0.53878 0.60802 Eigenvalues --- 0.67284 1.17466 1.18360 Eigenvectors required to have negative eigenvalues: R6 R10 R19 D73 D71 1 0.57065 0.57019 -0.14517 0.13525 -0.13510 R14 R5 R9 D19 D43 1 0.12683 -0.12591 -0.12585 -0.11275 0.11270 Angle between quadratic step and forces= 73.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042509 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81676 -0.00001 0.00000 -0.00006 -0.00006 2.81670 R2 2.87803 -0.00001 0.00000 -0.00004 -0.00004 2.87799 R3 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R4 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 R5 2.63242 0.00002 0.00000 0.00007 0.00007 2.63249 R6 4.08598 0.00003 0.00000 0.00034 0.00034 4.08632 R7 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R8 2.81655 0.00005 0.00000 0.00014 0.00014 2.81670 R9 2.63239 0.00000 0.00000 0.00010 0.00010 2.63249 R10 4.08737 0.00000 0.00000 -0.00105 -0.00105 4.08632 R11 2.08311 0.00002 0.00000 0.00005 0.00005 2.08317 R12 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R13 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 R14 2.64055 -0.00003 0.00000 -0.00015 -0.00015 2.64040 R15 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R16 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R17 2.66255 -0.00004 0.00000 0.00000 0.00000 2.66255 R18 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R19 2.66153 -0.00002 0.00000 0.00012 0.00012 2.66166 R20 2.81432 -0.00003 0.00000 -0.00009 -0.00009 2.81424 R21 2.06539 -0.00002 0.00000 -0.00005 -0.00005 2.06534 R22 2.81464 -0.00017 0.00000 -0.00040 -0.00040 2.81424 R23 2.06536 -0.00003 0.00000 -0.00002 -0.00002 2.06534 R24 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R25 2.30648 0.00004 0.00000 0.00006 0.00006 2.30654 A1 1.98199 0.00001 0.00000 0.00001 0.00001 1.98199 A2 1.87542 0.00000 0.00000 0.00004 0.00004 1.87546 A3 1.92135 0.00000 0.00000 -0.00005 -0.00005 1.92130 A4 1.90384 -0.00001 0.00000 -0.00006 -0.00006 1.90377 A5 1.91882 0.00000 0.00000 0.00008 0.00008 1.91890 A6 1.85772 0.00000 0.00000 -0.00002 -0.00002 1.85771 A7 2.09284 0.00002 0.00000 0.00019 0.00019 2.09302 A8 1.65557 -0.00001 0.00000 -0.00037 -0.00037 1.65520 A9 2.02907 -0.00001 0.00000 0.00000 0.00000 2.02907 A10 1.68885 -0.00002 0.00000 -0.00024 -0.00024 1.68861 A11 2.09386 0.00000 0.00000 0.00006 0.00006 2.09392 A12 1.71112 0.00000 0.00000 -0.00002 -0.00002 1.71110 A13 2.09289 0.00001 0.00000 0.00014 0.00014 2.09303 A14 1.65494 0.00000 0.00000 0.00026 0.00026 1.65520 A15 2.02918 0.00000 0.00000 -0.00011 -0.00011 2.02907 A16 1.68888 -0.00001 0.00000 -0.00027 -0.00027 1.68861 A17 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A18 1.71117 -0.00001 0.00000 -0.00007 -0.00007 1.71110 A19 1.98200 -0.00001 0.00000 0.00000 0.00000 1.98199 A20 1.90382 0.00000 0.00000 -0.00005 -0.00005 1.90377 A21 1.91882 0.00001 0.00000 0.00007 0.00007 1.91890 A22 1.87555 0.00000 0.00000 -0.00009 -0.00009 1.87546 A23 1.92125 0.00001 0.00000 0.00005 0.00005 1.92130 A24 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A25 2.06323 0.00000 0.00000 0.00004 0.00004 2.06326 A26 2.10721 0.00000 0.00000 -0.00004 -0.00004 2.10716 A27 2.10007 0.00000 0.00000 0.00006 0.00006 2.10013 A28 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A29 2.10716 0.00001 0.00000 0.00000 0.00000 2.10716 A30 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A31 1.88438 -0.00002 0.00000 -0.00005 -0.00005 1.88433 A32 1.87748 0.00000 0.00000 0.00009 0.00009 1.87757 A33 1.74551 0.00001 0.00000 0.00021 0.00021 1.74572 A34 1.54662 0.00000 0.00000 0.00009 0.00009 1.54671 A35 1.86753 0.00000 0.00000 -0.00005 -0.00005 1.86748 A36 2.20176 0.00000 0.00000 -0.00006 -0.00006 2.20170 A37 2.10338 0.00000 0.00000 -0.00009 -0.00009 2.10329 A38 1.87764 0.00000 0.00000 -0.00007 -0.00007 1.87757 A39 1.74509 0.00000 0.00000 0.00062 0.00062 1.74572 A40 1.54670 0.00000 0.00000 0.00001 0.00001 1.54671 A41 1.86744 0.00001 0.00000 0.00003 0.00003 1.86748 A42 2.20189 0.00000 0.00000 -0.00018 -0.00018 2.20170 A43 2.10340 -0.00001 0.00000 -0.00011 -0.00011 2.10329 A44 1.90273 -0.00001 0.00000 -0.00001 -0.00001 1.90272 A45 2.02850 -0.00001 0.00000 -0.00011 -0.00011 2.02839 A46 2.35192 0.00002 0.00000 0.00011 0.00011 2.35203 A47 1.90264 0.00002 0.00000 0.00008 0.00008 1.90272 A48 2.02833 0.00002 0.00000 0.00007 0.00007 2.02839 A49 2.35218 -0.00004 0.00000 -0.00015 -0.00015 2.35203 D1 -0.56261 0.00002 0.00000 0.00041 0.00041 -0.56220 D2 1.19452 0.00000 0.00000 -0.00007 -0.00007 1.19446 D3 2.96508 0.00000 0.00000 -0.00028 -0.00028 2.96480 D4 1.54448 0.00001 0.00000 0.00036 0.00036 1.54484 D5 -2.98157 -0.00001 0.00000 -0.00011 -0.00011 -2.98168 D6 -1.21101 -0.00001 0.00000 -0.00033 -0.00033 -1.21134 D7 -2.72248 0.00001 0.00000 0.00033 0.00033 -2.72214 D8 -0.96534 -0.00001 0.00000 -0.00014 -0.00014 -0.96548 D9 0.80521 -0.00001 0.00000 -0.00035 -0.00035 0.80486 D10 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D11 2.09135 -0.00001 0.00000 -0.00031 -0.00031 2.09103 D12 -2.16096 -0.00001 0.00000 -0.00028 -0.00028 -2.16125 D13 -2.09086 0.00000 0.00000 -0.00017 -0.00017 -2.09103 D14 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D15 2.03120 0.00000 0.00000 -0.00029 -0.00029 2.03091 D16 2.16141 0.00000 0.00000 -0.00016 -0.00016 2.16125 D17 -2.03060 0.00000 0.00000 -0.00031 -0.00031 -2.03091 D18 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D19 0.58801 -0.00001 0.00000 -0.00023 -0.00023 0.58778 D20 -2.72353 -0.00001 0.00000 0.00014 0.00014 -2.72338 D21 -1.15017 0.00000 0.00000 0.00031 0.00031 -1.14986 D22 1.82148 0.00001 0.00000 0.00068 0.00068 1.82216 D23 -2.95404 0.00001 0.00000 0.00047 0.00047 -2.95357 D24 0.01761 0.00001 0.00000 0.00084 0.00084 0.01845 D25 -1.10609 -0.00001 0.00000 -0.00065 -0.00065 -1.10674 D26 -3.05304 -0.00001 0.00000 -0.00071 -0.00071 -3.05375 D27 1.12244 -0.00001 0.00000 -0.00065 -0.00065 1.12178 D28 1.00459 0.00000 0.00000 -0.00057 -0.00057 1.00402 D29 -0.94236 0.00000 0.00000 -0.00063 -0.00063 -0.94299 D30 -3.05007 0.00000 0.00000 -0.00057 -0.00057 -3.05064 D31 3.12785 0.00000 0.00000 -0.00057 -0.00057 3.12728 D32 1.18090 0.00000 0.00000 -0.00063 -0.00063 1.18027 D33 -0.92681 0.00000 0.00000 -0.00057 -0.00057 -0.92739 D34 0.56243 -0.00002 0.00000 -0.00023 -0.00023 0.56220 D35 -1.54474 -0.00001 0.00000 -0.00010 -0.00010 -1.54484 D36 2.72224 -0.00001 0.00000 -0.00010 -0.00010 2.72214 D37 -1.19436 -0.00001 0.00000 -0.00009 -0.00009 -1.19446 D38 2.98165 0.00000 0.00000 0.00003 0.00003 2.98168 D39 0.96544 0.00000 0.00000 0.00004 0.00004 0.96548 D40 -2.96467 0.00000 0.00000 -0.00013 -0.00013 -2.96479 D41 1.21134 0.00001 0.00000 0.00000 0.00000 1.21134 D42 -0.80486 0.00001 0.00000 0.00001 0.00001 -0.80486 D43 -0.58821 0.00002 0.00000 0.00043 0.00043 -0.58778 D44 2.72294 0.00002 0.00000 0.00045 0.00045 2.72339 D45 1.14926 0.00002 0.00000 0.00060 0.00060 1.14986 D46 -1.82278 0.00001 0.00000 0.00062 0.00062 -1.82216 D47 2.95323 0.00000 0.00000 0.00035 0.00035 2.95357 D48 -0.01881 0.00000 0.00000 0.00036 0.00036 -0.01845 D49 1.10735 0.00000 0.00000 -0.00061 -0.00061 1.10674 D50 3.05409 0.00001 0.00000 -0.00035 -0.00035 3.05374 D51 -1.12137 0.00000 0.00000 -0.00041 -0.00041 -1.12178 D52 -1.00326 -0.00001 0.00000 -0.00076 -0.00076 -1.00402 D53 0.94348 0.00000 0.00000 -0.00049 -0.00049 0.94299 D54 3.05120 -0.00001 0.00000 -0.00056 -0.00056 3.05064 D55 -3.12660 -0.00001 0.00000 -0.00068 -0.00068 -3.12728 D56 -1.17986 0.00001 0.00000 -0.00041 -0.00041 -1.18027 D57 0.92787 0.00000 0.00000 -0.00048 -0.00048 0.92739 D58 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D59 2.97291 0.00000 0.00000 -0.00018 -0.00018 2.97273 D60 -2.97221 -0.00001 0.00000 -0.00053 -0.00053 -2.97273 D61 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D62 0.00925 0.00000 0.00000 -0.00005 -0.00005 0.00921 D63 -3.12449 0.00000 0.00000 0.00014 0.00014 -3.12435 D64 -0.00941 0.00000 0.00000 0.00020 0.00020 -0.00921 D65 3.12400 0.00000 0.00000 0.00034 0.00034 3.12435 D66 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D67 -1.86265 0.00000 0.00000 0.00000 0.00000 -1.86265 D68 1.77172 -0.00001 0.00000 0.00056 0.00056 1.77228 D69 1.86171 0.00001 0.00000 0.00094 0.00094 1.86266 D70 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D71 -2.64907 0.00000 0.00000 0.00082 0.00082 -2.64825 D72 -1.77280 0.00000 0.00000 0.00052 0.00052 -1.77228 D73 2.64842 0.00000 0.00000 -0.00017 -0.00017 2.64825 D74 -0.00039 -0.00001 0.00000 0.00039 0.00039 0.00000 D75 1.94918 0.00000 0.00000 0.00003 0.00003 1.94921 D76 -1.20233 0.00000 0.00000 -0.00021 -0.00021 -1.20254 D77 -0.00552 0.00000 0.00000 -0.00014 -0.00014 -0.00566 D78 3.12615 -0.00001 0.00000 -0.00038 -0.00038 3.12578 D79 -2.68760 0.00000 0.00000 0.00025 0.00025 -2.68735 D80 0.44408 0.00000 0.00000 0.00001 0.00001 0.44409 D81 -1.94874 0.00000 0.00000 -0.00048 -0.00048 -1.94921 D82 1.20319 -0.00001 0.00000 -0.00065 -0.00065 1.20254 D83 0.00595 0.00000 0.00000 -0.00029 -0.00029 0.00566 D84 -3.12531 -0.00001 0.00000 -0.00047 -0.00047 -3.12578 D85 2.68819 0.00000 0.00000 -0.00084 -0.00084 2.68735 D86 -0.44306 0.00000 0.00000 -0.00102 -0.00102 -0.44409 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001704 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.429627D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,17) 1.1224 -DE/DX = 0.0 ! ! R5 R(2,5) 1.393 -DE/DX = 0.0 ! ! R6 R(2,8) 2.1622 -DE/DX = 0.0 ! ! R7 R(2,20) 1.1024 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0001 ! ! R9 R(3,6) 1.393 -DE/DX = 0.0 ! ! R10 R(3,9) 2.1629 -DE/DX = 0.0 ! ! R11 R(3,21) 1.1023 -DE/DX = 0.0 ! ! R12 R(4,18) 1.1261 -DE/DX = 0.0 ! ! R13 R(4,19) 1.1224 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R15 R(5,23) 1.1006 -DE/DX = 0.0 ! ! R16 R(6,22) 1.1006 -DE/DX = 0.0 ! ! R17 R(7,10) 1.409 -DE/DX = 0.0 ! ! R18 R(7,11) 1.409 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4084 -DE/DX = 0.0 ! ! R20 R(8,10) 1.4893 -DE/DX = 0.0 ! ! R21 R(8,14) 1.093 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4894 -DE/DX = -0.0002 ! ! R23 R(9,15) 1.0929 -DE/DX = 0.0 ! ! R24 R(10,13) 1.2206 -DE/DX = 0.0 ! ! R25 R(11,12) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5594 -DE/DX = 0.0 ! ! A2 A(2,1,16) 107.4539 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.0853 -DE/DX = 0.0 ! ! A4 A(4,1,16) 109.0817 -DE/DX = 0.0 ! ! A5 A(4,1,17) 109.9402 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.4398 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.9108 -DE/DX = 0.0 ! ! A8 A(1,2,8) 94.8571 -DE/DX = 0.0 ! ! A9 A(1,2,20) 116.2572 -DE/DX = 0.0 ! ! A10 A(5,2,8) 96.7642 -DE/DX = 0.0 ! ! A11 A(5,2,20) 119.9692 -DE/DX = 0.0 ! ! A12 A(8,2,20) 98.0399 -DE/DX = 0.0 ! ! A13 A(4,3,6) 119.9135 -DE/DX = 0.0 ! ! A14 A(4,3,9) 94.8212 -DE/DX = 0.0 ! ! A15 A(4,3,21) 116.2633 -DE/DX = 0.0 ! ! A16 A(6,3,9) 96.7658 -DE/DX = 0.0 ! ! A17 A(6,3,21) 119.9725 -DE/DX = 0.0 ! ! A18 A(9,3,21) 98.0427 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5601 -DE/DX = 0.0 ! ! A20 A(1,4,18) 109.0811 -DE/DX = 0.0 ! ! A21 A(1,4,19) 109.9405 -DE/DX = 0.0 ! ! A22 A(3,4,18) 107.4611 -DE/DX = 0.0 ! ! A23 A(3,4,19) 110.0797 -DE/DX = 0.0 ! ! A24 A(18,4,19) 106.438 -DE/DX = 0.0 ! ! A25 A(2,5,6) 118.2141 -DE/DX = 0.0 ! ! A26 A(2,5,23) 120.734 -DE/DX = 0.0 ! ! A27 A(6,5,23) 120.3249 -DE/DX = 0.0 ! ! A28 A(3,6,5) 118.2168 -DE/DX = 0.0 ! ! A29 A(3,6,22) 120.7313 -DE/DX = 0.0 ! ! A30 A(5,6,22) 120.3282 -DE/DX = 0.0 ! ! A31 A(10,7,11) 107.9673 -DE/DX = 0.0 ! ! A32 A(2,8,9) 107.5718 -DE/DX = 0.0 ! ! A33 A(2,8,10) 100.0102 -DE/DX = 0.0 ! ! A34 A(2,8,14) 88.6148 -DE/DX = 0.0 ! ! A35 A(9,8,10) 107.0014 -DE/DX = 0.0 ! ! A36 A(9,8,14) 126.1516 -DE/DX = 0.0 ! ! A37 A(10,8,14) 120.5145 -DE/DX = 0.0 ! ! A38 A(3,9,8) 107.5809 -DE/DX = 0.0 ! ! A39 A(3,9,11) 99.9865 -DE/DX = 0.0 ! ! A40 A(3,9,15) 88.6193 -DE/DX = 0.0 ! ! A41 A(8,9,11) 106.9967 -DE/DX = 0.0 ! ! A42 A(8,9,15) 126.1588 -DE/DX = 0.0 ! ! A43 A(11,9,15) 120.5161 -DE/DX = 0.0 ! ! A44 A(7,10,8) 109.0184 -DE/DX = 0.0 ! ! A45 A(7,10,13) 116.2244 -DE/DX = 0.0 ! ! A46 A(8,10,13) 134.7552 -DE/DX = 0.0 ! ! A47 A(7,11,9) 109.0133 -DE/DX = 0.0 ! ! A48 A(7,11,12) 116.2145 -DE/DX = 0.0 ! ! A49 A(9,11,12) 134.7699 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -32.2351 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 68.4411 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) 169.8865 -DE/DX = 0.0 ! ! D4 D(16,1,2,5) 88.4924 -DE/DX = 0.0 ! ! D5 D(16,1,2,8) -170.8314 -DE/DX = 0.0 ! ! D6 D(16,1,2,20) -69.386 -DE/DX = 0.0 ! ! D7 D(17,1,2,5) -155.9864 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -55.3102 -DE/DX = 0.0 ! ! D9 D(17,1,2,20) 46.1353 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0094 -DE/DX = 0.0 ! ! D11 D(2,1,4,18) 119.8253 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) -123.8141 -DE/DX = 0.0 ! ! D13 D(16,1,4,3) -119.7974 -DE/DX = 0.0 ! ! D14 D(16,1,4,18) 0.0185 -DE/DX = 0.0 ! ! D15 D(16,1,4,19) 116.3791 -DE/DX = 0.0 ! ! D16 D(17,1,4,3) 123.8396 -DE/DX = 0.0 ! ! D17 D(17,1,4,18) -116.3445 -DE/DX = 0.0 ! ! D18 D(17,1,4,19) 0.0161 -DE/DX = 0.0 ! ! D19 D(1,2,5,6) 33.6904 -DE/DX = 0.0 ! ! D20 D(1,2,5,23) -156.0466 -DE/DX = 0.0 ! ! D21 D(8,2,5,6) -65.8998 -DE/DX = 0.0 ! ! D22 D(8,2,5,23) 104.3632 -DE/DX = 0.0 ! ! D23 D(20,2,5,6) -169.2543 -DE/DX = 0.0 ! ! D24 D(20,2,5,23) 1.0088 -DE/DX = 0.0 ! ! D25 D(1,2,8,9) -63.3743 -DE/DX = 0.0 ! ! D26 D(1,2,8,10) -174.9262 -DE/DX = 0.0 ! ! D27 D(1,2,8,14) 64.3108 -DE/DX = 0.0 ! ! D28 D(5,2,8,9) 57.5588 -DE/DX = 0.0 ! ! D29 D(5,2,8,10) -53.9931 -DE/DX = 0.0 ! ! D30 D(5,2,8,14) -174.7562 -DE/DX = 0.0 ! ! D31 D(20,2,8,9) 179.2124 -DE/DX = 0.0 ! ! D32 D(20,2,8,10) 67.6605 -DE/DX = 0.0 ! ! D33 D(20,2,8,14) -53.1025 -DE/DX = 0.0 ! ! D34 D(6,3,4,1) 32.2251 -DE/DX = 0.0 ! ! D35 D(6,3,4,18) -88.5072 -DE/DX = 0.0 ! ! D36 D(6,3,4,19) 155.9727 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) -68.4319 -DE/DX = 0.0 ! ! D38 D(9,3,4,18) 170.8359 -DE/DX = 0.0 ! ! D39 D(9,3,4,19) 55.3158 -DE/DX = 0.0 ! ! D40 D(21,3,4,1) -169.863 -DE/DX = 0.0 ! ! D41 D(21,3,4,18) 69.4048 -DE/DX = 0.0 ! ! D42 D(21,3,4,19) -46.1153 -DE/DX = 0.0 ! ! D43 D(4,3,6,5) -33.7017 -DE/DX = 0.0 ! ! D44 D(4,3,6,22) 156.0129 -DE/DX = 0.0 ! ! D45 D(9,3,6,5) 65.8479 -DE/DX = 0.0 ! ! D46 D(9,3,6,22) -104.4374 -DE/DX = 0.0 ! ! D47 D(21,3,6,5) 169.2075 -DE/DX = 0.0 ! ! D48 D(21,3,6,22) -1.0779 -DE/DX = 0.0 ! ! D49 D(4,3,9,8) 63.4465 -DE/DX = 0.0 ! ! D50 D(4,3,9,11) 174.9864 -DE/DX = 0.0 ! ! D51 D(4,3,9,15) -64.2499 -DE/DX = 0.0 ! ! D52 D(6,3,9,8) -57.4827 -DE/DX = 0.0 ! ! D53 D(6,3,9,11) 54.0572 -DE/DX = 0.0 ! ! D54 D(6,3,9,15) 174.8209 -DE/DX = 0.0 ! ! D55 D(21,3,9,8) -179.1407 -DE/DX = 0.0 ! ! D56 D(21,3,9,11) -67.6008 -DE/DX = 0.0 ! ! D57 D(21,3,9,15) 53.1629 -DE/DX = 0.0 ! ! D58 D(2,5,6,3) 0.0094 -DE/DX = 0.0 ! ! D59 D(2,5,6,22) 170.3354 -DE/DX = 0.0 ! ! D60 D(23,5,6,3) -170.2949 -DE/DX = 0.0 ! ! D61 D(23,5,6,22) 0.0311 -DE/DX = 0.0 ! ! D62 D(11,7,10,8) 0.5301 -DE/DX = 0.0 ! ! D63 D(11,7,10,13) -179.0202 -DE/DX = 0.0 ! ! D64 D(10,7,11,9) -0.5391 -DE/DX = 0.0 ! ! D65 D(10,7,11,12) 178.9923 -DE/DX = 0.0 ! ! D66 D(2,8,9,3) -0.0393 -DE/DX = 0.0 ! ! D67 D(2,8,9,11) -106.7222 -DE/DX = 0.0 ! ! D68 D(2,8,9,15) 101.5119 -DE/DX = 0.0 ! ! D69 D(10,8,9,3) 106.6684 -DE/DX = 0.0 ! ! D70 D(10,8,9,11) -0.0145 -DE/DX = 0.0 ! ! D71 D(10,8,9,15) -151.7804 -DE/DX = 0.0 ! ! D72 D(14,8,9,3) -101.5739 -DE/DX = 0.0 ! ! D73 D(14,8,9,11) 151.7433 -DE/DX = 0.0 ! ! D74 D(14,8,9,15) -0.0226 -DE/DX = 0.0 ! ! D75 D(2,8,10,7) 111.6798 -DE/DX = 0.0 ! ! D76 D(2,8,10,13) -68.8883 -DE/DX = 0.0 ! ! D77 D(9,8,10,7) -0.3165 -DE/DX = 0.0 ! ! D78 D(9,8,10,13) 179.1154 -DE/DX = 0.0 ! ! D79 D(14,8,10,7) -153.988 -DE/DX = 0.0 ! ! D80 D(14,8,10,13) 25.4439 -DE/DX = 0.0 ! ! D81 D(3,9,11,7) -111.6543 -DE/DX = 0.0 ! ! D82 D(3,9,11,12) 68.9378 -DE/DX = 0.0 ! ! D83 D(8,9,11,7) 0.341 -DE/DX = 0.0 ! ! D84 D(8,9,11,12) -179.0669 -DE/DX = 0.0 ! ! D85 D(15,9,11,7) 154.0221 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 17:35:33 2013.